elements
sequencelengths
1
9
nsites
int32
1
444
chemical_formula_anonymous
stringlengths
1
18
chemical_formula_reduced
stringlengths
1
23
chemical_formula_descriptive
stringlengths
2
34
nelements
int8
1
9
dimension_types
sequencelengths
3
3
nperiodic_dimensions
int8
3
3
lattice_vectors
sequencelengths
3
3
immutable_id
stringlengths
4
13
cartesian_site_positions
sequencelengths
1
444
species
stringlengths
138
1.25k
species_at_sites
sequencelengths
1
444
last_modified
stringlengths
19
19
elements_ratios
sequencelengths
1
9
stress_tensor
sequencelengths
0
3
energy
float64
-2,749.01
5.19k
magnetic_moments
sequencelengths
0
444
forces
sequencelengths
0
444
total_magnetization
float64
-340.3
383
dos_ef
float64
-14.23
392
functional
stringclasses
1 value
cross_compatibility
bool
1 class
entalpic_fingerprint
stringlengths
37
62
[ "Ta", "W" ]
4
A3B
Ta3W
Ta3 W1
2
[ 1, 1, 1 ]
3
[ [ 5.44900896, -0.00011151, 0.00422628 ], [ 2.48827548, 4.84769882, -0.00422628 ], [ -3.47071093, -3.23909178, 2.67472741 ] ]
agm003190019
[ [ 0.9891490149999997, -1.619601645, 1.339476845 ], [ -1.4187384397696148, -1.9858778024359156, 2.67472741 ], [ 5.885311949769614, 3.5943733324359153, -9.057586599885426e-20 ], [ -0.49121772500000005, 0.8043035199999999, 1.335250565 ] ]
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "W", "Ta", "Ta", "Ta" ]
2023-11-16 06:57:59
[ 0.75, 0.25 ]
[ [ 8.175921, -0.01600213, -0.08087966 ], [ -0.01600213, 8.192349, 0.13242559 ], [ -0.08087966, 0.13242559, 8.312439 ] ]
-48.760067
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ -0.00858805, -0.00524503, 0 ], [ 0.00858805, 0.00524503, 0 ], [ 0, 0, 0 ] ]
-0.000005
3.988718
pbe
true
6758ab78fabec5005272dcef0c55fa48_71_Ta3W1
[ "C", "Cl", "Cu", "H", "N", "O", "S" ]
116
A14B6C3D3EFG
C3ClCuH14N6OS3
C12 Cl4 Cu4 H56 N24 O4 S12
7
[ 1, 1, 1 ]
3
[ [ 0, -8.48834863, 0 ], [ -11.81402712, 0, 1.9253856 ], [ 0.04861694, 0, -15.70889757 ] ]
mp-1196726
[ [ -4.463533353391204, -3.2634794920613954, -3.8934952768889226 ], [ -7.326185296608796, -3.2634794920613954, -2.035567908111077 ], [ -7.3018768266087966, -5.224869137938605, -9.890016693111077 ], [ -4.439224883391204, -5.224869137938605, -11.747944061888923 ], [ -2.1628349129394033, -3.6654554274534012, -2.3838304141704443 ], [ -9.626883737060597, -3.6654554274534012, -3.5452327708295552 ], [ -9.602575267060597, -4.8228932025466, -11.399681555829556 ], [ -2.1385264429394035, -4.8228932025466, -10.238279199170442 ], [ -0.9382489457873631, -4.799732064241754, -1.7641423127612126 ], [ -10.851469704212636, -4.799732064241754, -4.1649208722387865 ], [ -10.827161234212637, -3.6886165657582466, -12.019369657238787 ], [ -0.913940475787363, -3.6886165657582466, -9.618591097761213 ], [ -2.3555828943682338, -7.652247308546836, -3.173828156742551 ], [ -9.434135755631765, -7.652247308546836, -2.7552350282574483 ], [ -9.409827285631765, -0.8361013214531645, -10.60968381325745 ], [ -2.331274424368234, -0.8361013214531645, -11.02827694174255 ], [ -1.0608518767013795, -6.954723371487599, -2.1777306858846273 ], [ -10.728866773298622, -6.954723371487599, -3.7513324991153727 ], [ -10.704558303298622, -1.533625258512401, -11.605781284115373 ], [ -1.0365434067013795, -1.533625258512401, -10.032179470884627 ], [ -6.11224346411085, -7.814567113359792, -5.136711363321455 ], [ -5.6774751858891515, -7.814567113359792, -0.792351821678545 ], [ -5.653166715889151, -0.6737815166402087, -8.646800606678545 ], [ -6.087934994110849, -0.6737815166402087, -12.991160148321455 ], [ -4.965600425186279, -0.555015768181728, -4.555026060552891 ], [ -6.824118224813721, -0.555015768181728, -1.3740371244471083 ], [ -6.799809754813721, -7.933332861818273, -9.228485909447109 ], [ -4.94129195518628, -7.933332861818273, -12.409474845552891 ], [ -8.688576815533933, -1.5461292751122813, -5.920540084233107 ], [ -3.101141834466068, -1.5461292751122813, -0.008523100766892555 ], [ -3.0768333644660677, -6.942219354887719, -7.8629718857668935 ], [ -8.664268345533934, -6.942219354887719, -13.774988869233107 ], [ -8.074736947398417, -8.384712938557064, -5.951341411253418 ], [ -3.7149817026015843, -8.384712938557064, 0.02227822625341902 ], [ -3.690673232601584, -0.1036356914429371, -7.832170558746581 ], [ -8.050428477398418, -0.1036356914429371, -13.805790196253417 ], [ -1.3878851704789044, 0.0130733301424945, -5.6754398155310914 ], [ -10.401833479521096, 0.0130733301424945, -0.2536233694689074 ], [ -10.377525009521097, -0.0130733301424945, -8.108072154468907 ], [ -1.3635767004789043, -0.0130733301424945, -13.529888600531091 ], [ -0.6066129105239029, -1.1535567323325893, -6.731738679117697 ], [ -11.183105739476098, -1.1535567323325893, 0.8026754941176977 ], [ -11.158797269476096, -7.334791897667412, -7.051773290882303 ], [ -0.5823044405239028, -7.334791897667412, -14.586187464117698 ], [ -2.2529306795469024, -3.9609251665462635, -5.420380855621543 ], [ -9.536787970453098, -3.9609251665462635, -0.508682329378457 ], [ -9.512479500453098, -4.527423463453737, -8.363131114378456 ], [ -2.2286222095469026, -4.527423463453737, -13.274829640621544 ], [ -1.16176921861495, -3.3452343428233497, -6.649296054336156 ], [ -10.627949431385051, -3.3452343428233497, 0.7202328693361559 ], [ -10.60364096138505, -5.143114287176651, -7.1342159156638445 ], [ -1.13746074861495, -5.143114287176651, -14.503744839336154 ], [ -4.876895921223477, -5.887491107518439, 0.6926206919180059 ], [ -6.912822728776523, -5.887491107518439, -6.621683876918006 ], [ -6.888514258776523, -2.6008575224815615, -14.476132661918005 ], [ -4.852587451223477, -2.6008575224815615, -7.161828093081995 ], [ -4.276613242202293, -5.713127439484835, -0.7219807834919159 ], [ -7.513105407797708, -5.713127439484835, -5.207082401508083 ], [ -7.488796937797708, -2.775221190515165, -13.061531186508084 ], [ -4.252304772202294, -2.775221190515165, -8.576429568491916 ], [ -2.4346014026890397, -5.6197487289924455, -2.8915358787571632 ], [ -9.355117247310961, -5.6197487289924455, -3.0375273062428367 ], [ -9.330808777310962, -2.868599901007556, -10.891976091242837 ], [ -2.4102929326890394, -2.868599901007556, -10.745984663757163 ], [ -6.7847109755440576, -1.2572678851948471, -5.159785118109307 ], [ -5.005007674455943, -1.2572678851948471, -0.7692780668906927 ], [ -4.980699204455942, -7.231080744805154, -8.623726851890693 ], [ -6.760402505544058, -7.231080744805154, -13.014233903109307 ], [ -1.914051849247234, -1.9423712461212361, -5.360257872512826 ], [ -9.875666800752766, -1.9423712461212361, -0.5688053124871735 ], [ -9.851358330752765, -6.545977383878765, -8.423254097487172 ], [ -1.889743379247234, -6.545977383878765, -13.214706657512826 ], [ -3.9180903737378827, -5.4287042675320825, -3.7450278597057776 ], [ -7.871628276262119, -5.4287042675320825, -2.1840353252942215 ], [ -7.847319806262119, -3.0596443624679175, -10.03848411029422 ], [ -3.8937819037378825, -3.0596443624679175, -11.599476644705778 ], [ -6.5124584893925235, -2.920732622021454, -4.772904845859381 ], [ -5.277260160607478, -2.920732622021454, -1.1561583391406187 ], [ -5.252951690607477, -5.567616007978547, -9.010607124140616 ], [ -6.488150019392523, -5.567616007978547, -12.627353630859382 ], [ -2.921828864707514, -1.5974275065723644, -4.004405198479377 ], [ -8.867889785292487, -1.5974275065723644, -1.9246579865206235 ], [ -8.843581315292488, -6.890921123427636, -9.779106771520624 ], [ -2.897520394707514, -6.890921123427636, -11.858853983479376 ], [ -1.7879622719960657, -4.606245759530999, -2.308746163348019 ], [ -10.001756378003934, -4.606245759530999, -3.6203170216519807 ], [ -9.977447908003935, -3.882102870469001, -11.47476580665198 ], [ -1.7636538019960657, -3.882102870469001, -10.163194948348018 ], [ -1.8938572542997003, -6.84202611323168, -2.770638533966853 ], [ -9.895861395700301, -6.84202611323168, -3.1584246510331466 ], [ -9.8715529257003, -1.646322516768322, -11.012873436033146 ], [ -1.8695487842997005, -1.646322516768322, -10.625087318966854 ], [ -5.889637188906533, -0.30110447468042845, -4.903585979383153 ], [ -5.900081461093467, -0.30110447468042845, -1.0254772056168473 ], [ -5.875772991093466, -8.187244155319572, -8.879925990616847 ], [ -5.865328718906532, -8.187244155319572, -12.758034764383153 ], [ -7.939777219553462, -0.8837983710069701, -5.728943837833982 ], [ -3.8499414304465396, -0.8837983710069701, -0.20011934716601787 ], [ -3.8256329604465398, -7.604550258993031, -8.054568132166017 ], [ -7.915468749553462, -7.604550258993031, -13.583392622833982 ], [ -1.2332971109041506, -0.950950545853763, -5.942407069021101 ], [ -10.556421539095851, -0.950950545853763, 0.01334388402110176 ], [ -10.532113069095852, -7.537398084146237, -7.841104900978898 ], [ -1.2089886409041506, -7.537398084146237, -13.796855854021102 ], [ -1.7628603787873012, -3.1774784297807694, -5.841802235339623 ], [ -10.0268582712127, -3.1774784297807694, -0.08726094966037623 ], [ -10.0025498012127, -5.310870200219231, -7.941709734660376 ], [ -1.7385519087873011, -5.310870200219231, -13.696251020339623 ], [ -0.5457880971535853, -6.261992295598807, -7.240148871712206 ], [ -11.243930552846416, -6.261992295598807, 1.3110856867122065 ], [ -11.219622082846415, -2.2263563344011943, -6.543363098287794 ], [ -0.5214796271535854, -2.2263563344011943, -15.094597656712205 ], [ -4.5292978283929735, -6.393446597356384, -0.0685749954624354 ], [ -7.260420821607028, -6.393446597356384, -5.860488189537564 ], [ -7.236112351607028, -2.094902032643617, -13.714936974537565 ], [ -4.504989358392973, -2.094902032643617, -7.923023780462436 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "Cu", "Cu", "Cu", "Cu", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "Cl", "Cl", "Cl", "Cl", "O", "O", "O", "O" ]
2019-01-12 01:50:35
[ 0.10344827586206896, 0.034482758620689655, 0.034482758620689655, 0.4827586206896552, 0.20689655172413793, 0.034482758620689655, 0.10344827586206896 ]
[ [ -4.41851783, 0, 1.21975197 ], [ 0, -4.466992, 0 ], [ 1.21975211, 0, -6.91309496 ] ]
-634.24189
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.11772436, 0.02067147, 0.16695318 ], [ 0.11772436, 0.02067147, -0.16695318 ], [ 0.11772436, -0.02067147, -0.16695318 ], [ -0.11772436, -0.02067147, 0.16695318 ], [ -0.00622651, 0.05942001, -0.01193258 ], [ 0.00622651, 0.05942001, 0.01193258 ], [ 0.00622651, -0.05942001, 0.01193258 ], [ -0.00622651, -0.05942001, -0.01193258 ], [ -0.059378, 0.07099817, 0.00739217 ], [ 0.059378, 0.07099817, -0.00739217 ], [ 0.059378, -0.07099817, -0.00739217 ], [ -0.059378, -0.07099817, 0.00739217 ], [ -0.02510004, -0.09158684, 0.00484521 ], [ 0.02510004, -0.09158684, -0.00484521 ], [ 0.02510004, 0.09158684, -0.00484521 ], [ -0.02510004, 0.09158684, 0.00484521 ], [ -0.04471616, -0.06000777, -0.01816171 ], [ 0.04471616, -0.06000777, 0.01816171 ], [ 0.04471616, 0.06000777, 0.01816171 ], [ -0.04471616, 0.06000777, -0.01816171 ], [ 0.07054073, -0.00903021, 0.01572577 ], [ -0.07054073, -0.00903021, -0.01572577 ], [ -0.07054073, 0.00903021, -0.01572577 ], [ 0.07054073, 0.00903021, 0.01572577 ], [ 0.02592295, -0.01892741, -0.00180253 ], [ -0.02592295, -0.01892741, 0.00180253 ], [ -0.02592295, 0.01892741, 0.00180253 ], [ 0.02592295, 0.01892741, -0.00180253 ], [ -0.01779148, -0.00974131, 0.01493588 ], [ 0.01779148, -0.00974131, -0.01493588 ], [ 0.01779148, 0.00974131, -0.01493588 ], [ -0.01779148, 0.00974131, 0.01493588 ], [ -0.09653231, -0.0289688, -0.00807781 ], [ 0.09653231, -0.0289688, 0.00807781 ], [ 0.09653231, 0.0289688, 0.00807781 ], [ -0.09653231, 0.0289688, -0.00807781 ], [ 0.03982422, 0.09313127, -0.02779953 ], [ -0.03982422, 0.09313127, 0.02779953 ], [ -0.03982422, -0.09313127, 0.02779953 ], [ 0.03982422, -0.09313127, -0.02779953 ], [ 0.04834619, 0.04465641, -0.09351821 ], [ -0.04834619, 0.04465641, 0.09351821 ], [ -0.04834619, -0.04465641, 0.09351821 ], [ 0.04834619, -0.04465641, -0.09351821 ], [ -0.07178942, -0.04654313, 0.06009709 ], [ 0.07178942, -0.04654313, -0.06009709 ], [ 0.07178942, 0.04654313, -0.06009709 ], [ -0.07178942, 0.04654313, 0.06009709 ], [ -0.01340598, -0.07634414, -0.02939592 ], [ 0.01340598, -0.07634414, 0.02939592 ], [ 0.01340598, 0.07634414, 0.02939592 ], [ -0.01340598, 0.07634414, -0.02939592 ], [ -0.03546437, -0.02535602, 0.05533892 ], [ 0.03546437, -0.02535602, -0.05533892 ], [ 0.03546437, 0.02535602, -0.05533892 ], [ -0.03546437, 0.02535602, 0.05533892 ], [ -0.04287135, -0.00123402, -0.04521933 ], [ 0.04287135, -0.00123402, 0.04521933 ], [ 0.04287135, 0.00123402, 0.04521933 ], [ -0.04287135, 0.00123402, -0.04521933 ], [ -0.0195703, -0.07694893, -0.04074027 ], [ 0.0195703, -0.07694893, 0.04074027 ], [ 0.0195703, 0.07694893, 0.04074027 ], [ -0.0195703, 0.07694893, -0.04074027 ], [ 0.00217329, 0.03644557, -0.01254653 ], [ -0.00217329, 0.03644557, 0.01254653 ], [ -0.00217329, -0.03644557, 0.01254653 ], [ 0.00217329, -0.03644557, -0.01254653 ], [ -0.02385632, 0.08475413, 0.09150568 ], [ 0.02385632, 0.08475413, -0.09150568 ], [ 0.02385632, -0.08475413, -0.09150568 ], [ -0.02385632, -0.08475413, 0.09150568 ], [ 0.03964168, -0.03531938, -0.06947127 ], [ -0.03964168, -0.03531938, 0.06947127 ], [ -0.03964168, 0.03531938, 0.06947127 ], [ 0.03964168, 0.03531938, -0.06947127 ], [ -0.05170397, -0.04542837, -0.06335457 ], [ 0.05170397, -0.04542837, 0.06335457 ], [ 0.05170397, 0.04542837, 0.06335457 ], [ -0.05170397, 0.04542837, -0.06335457 ], [ 0.05500081, 0.0255157, 0.1181741 ], [ -0.05500081, 0.0255157, -0.1181741 ], [ -0.05500081, -0.0255157, -0.1181741 ], [ 0.05500081, -0.0255157, 0.1181741 ], [ 0.08632113, -0.00972051, 0.06706951 ], [ -0.08632113, -0.00972051, -0.06706951 ], [ -0.08632113, 0.00972051, -0.06706951 ], [ 0.08632113, 0.00972051, 0.06706951 ], [ 0.11233602, 0.04777394, 0.08043287 ], [ -0.11233602, 0.04777394, -0.08043287 ], [ -0.11233602, -0.04777394, -0.08043287 ], [ 0.11233602, -0.04777394, 0.08043287 ], [ -0.02506436, 0.02539372, -0.03201624 ], [ 0.02506436, 0.02539372, 0.03201624 ], [ 0.02506436, -0.02539372, 0.03201624 ], [ -0.02506436, -0.02539372, -0.03201624 ], [ -0.07287359, 0.04827511, -0.01893038 ], [ 0.07287359, 0.04827511, 0.01893038 ], [ 0.07287359, -0.04827511, 0.01893038 ], [ -0.07287359, -0.04827511, -0.01893038 ], [ 0.08771436, -0.07130944, -0.12910979 ], [ -0.08771436, -0.07130944, 0.12910979 ], [ -0.08771436, 0.07130944, 0.12910979 ], [ 0.08771436, 0.07130944, -0.12910979 ], [ 0.09708534, -0.01370267, -0.10161096 ], [ -0.09708534, -0.01370267, 0.10161096 ], [ -0.09708534, 0.01370267, 0.10161096 ], [ 0.09708534, 0.01370267, -0.10161096 ], [ 0.0365553, -0.00870647, -0.04566292 ], [ -0.0365553, -0.00870647, 0.04566292 ], [ -0.0365553, 0.00870647, 0.04566292 ], [ 0.0365553, 0.00870647, -0.04566292 ], [ -0.0008488, 0.03045039, 0.01759119 ], [ 0.0008488, 0.03045039, -0.01759119 ], [ 0.0008488, -0.03045039, -0.01759119 ], [ -0.0008488, -0.03045039, 0.01759119 ] ]
0
2.758074
pbe
true
96845341b247fce114e9c426e280b9a0_13_Cu4H56C12S12N24Cl4O4
[ "Ta", "W" ]
4
A3B
TaW3
Ta1 W3
2
[ 1, 1, 1 ]
3
[ [ 2.78805909, 0, 0 ], [ 0.92935303, 5.23255454, 0 ], [ -0.92935303, 2.61627769, 4.53152473 ] ]
agm003187378
[ [ 1.85870606, 2.61627727, 0 ], [ 0, 3.9244161149999996, 2.265762365 ], [ 0.9293530299999999, 1.308138845, 2.265762365 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "W", "W", "W", "Ta" ]
2023-11-16 06:57:59
[ 0.25, 0.75 ]
[ [ 10.917985, 0, 0 ], [ 0, 10.981705, 0.00000103 ], [ 0, 0.00000103, 10.981703 ] ]
-51.073922
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0
1.151978
pbe
true
4a2e28a2e821b4824cea4ccc4465b18a_166_Ta1W3
[ "C", "Cl", "H", "N", "O", "Ru", "S" ]
172
A24B7C4D3E3FG
C7Cl3H24NO4RuS3
C28 Cl12 H96 N4 O16 Ru4 S12
7
[ 1, 1, 1 ]
3
[ [ 8.31564378, 0, -0.22699311 ], [ 0, 15.11741, 0 ], [ 0.01052855, 0, 14.85351427 ] ]
mp-738597
[ [ 1.656062770516255, 6.846432354569499, 7.762523396440535 ], [ 5.808620385516256, 0.7122726454305, 0.22226970644053518 ], [ 6.670109559483745, 8.270977645430499, 6.863997763559465 ], [ 2.5175519444837455, 14.4051373545695, 14.404251453559464 ], [ 3.237779901774628, 6.3864490247095995, 8.552926830349078 ], [ 7.390337516774628, 1.1722559752904, 1.012673140349077 ], [ 5.088392428225372, 8.7309609752904, 6.073594329650923 ], [ 0.9358348132253722, 13.9451540247096, 13.613848019650922 ], [ 1.7535337194279665, 5.4317336375379, 8.88477201674708 ], [ 5.906091334427967, 2.1269713624621, 1.3445183267470808 ], [ 6.572638610572033, 9.6856763624621, 5.741749143252919 ], [ 2.4200809955720337, 12.990438637537899, 13.28200283325292 ], [ 3.1374987170926607, 6.8274504810512004, 5.447074418418539 ], [ 7.300584882092661, 0.7312545189488, 12.76033499841854 ], [ 5.18867361290734, 8.2899595189488, 9.17944674158146 ], [ 1.0255874479073392, 14.3861554810512, 1.8661861615814612 ], [ 4.142810057952107, 5.4171368711383, 4.980254783157562 ], [ 8.305896222952107, 2.1415681288617, 12.293515363157564 ], [ 4.183362272047893, 9.700273128861701, 9.646266376842437 ], [ 0.020276107047892997, 12.975841871138298, 2.3330057968424374 ], [ 4.564152300546389, 6.3452185565461, 6.4734251931191595 ], [ 0.4115946855463891, 1.2134864434538999, 14.01367888311916 ], [ 3.762020029453611, 8.7721914434539, 8.153095966880839 ], [ 7.914577644453612, 13.903923556546099, 0.6128422768808403 ], [ 1.1795026613977184, 1.8185319044508, 3.0381662201973314 ], [ 5.342588826397718, 5.740173095549199, 10.351426800197332 ], [ 7.146669668602282, 13.2988780955492, 11.588354939802668 ], [ 2.9835835036022815, 9.377236904450799, 4.275094359802668 ], [ 0.0474703362206087, 1.0510014972919, 4.186586078972254 ], [ 4.2105565012206085, 6.5077035027081, 11.499846658972254 ], [ 8.278701993779391, 14.066408502708098, 10.439935081027746 ], [ 4.115615828779391, 8.609706497291901, 3.1266745010277464 ], [ 1.6599876226839922, 0.25868791052719997, 3.8642200498421917 ], [ 5.823073787683993, 7.300017089472799, 11.177480629842192 ], [ 6.666184707316008, 14.858722089472801, 10.762301110157807 ], [ 2.503098542316008, 7.817392910527199, 3.449040530157808 ], [ 3.54632177802042, 2.8697695356869, 3.7822949065413503 ], [ 7.70940794302042, 4.6889354643131, 11.09555548654135 ], [ 4.779850551979581, 12.247640464313099, 10.844226253458649 ], [ 0.6167643869795804, 10.4284745356869, 3.53096567345865 ], [ 3.8052587049253357, 1.1732237918786, 4.396548275687612 ], [ 7.968344869925336, 6.3854812081214, 11.709808855687612 ], [ 4.520913625074664, 13.9441862081214, 10.229972884312387 ], [ 0.3578274600746642, 8.7319287918786, 2.9167123043123873 ], [ 4.153653802484573, 2.5972591725003, 5.4589384793302145 ], [ 8.316739967484574, 4.9614458274997, 12.772199059330214 ], [ 4.172518527515427, 12.520150827499698, 9.167582680669787 ], [ 0.0094323625154263, 10.155964172500301, 1.8543221006697852 ], [ 7.833343658009684, 1.2767538625225998, 6.840953014808154 ], [ 3.680786043009684, 6.2819511374773995, 14.381206704808154 ], [ 0.49282867199031566, 13.8406561374774, 7.785568145191847 ], [ 4.645386286990316, 8.8354588625226, 0.2453144551918469 ], [ 6.377040637132275, 2.2606066969024, 6.422753826946302 ], [ 2.2244830221322753, 5.2980983030976, 13.963007516946302 ], [ 1.9491316928677247, 12.8568033030976, 8.203767333053698 ], [ 6.101689307867725, 9.8193116969024, 0.6635136430536982 ], [ 6.755128852601758, 1.8843298267793998, 8.161422505116008 ], [ 2.5920426876017575, 5.674375173220599, 0.848161925116008 ], [ 1.5710434773982431, 13.2330801732206, 6.465098654883992 ], [ 5.734129642398242, 9.4430348267794, 13.778359234883991 ], [ 6.243399756722518, 4.8869732329649, 6.895318086352929 ], [ 2.0908421417225167, 2.6717317670350997, 14.435571776352928 ], [ 2.082772573277483, 10.2304367670351, 7.731203073647072 ], [ 6.235330188277483, 12.4456782329649, 0.19094938364707137 ], [ 7.374977269479027, 5.6732347158101994, 8.04653744862977 ], [ 3.2118911044790277, 1.8854702841898001, 0.7332768686297695 ], [ 0.9511950605209727, 9.4441752841898, 6.579983711370231 ], [ 5.1142812255209735, 13.2319397158102, 13.89324429137023 ], [ 6.331136804728689, 4.2801011353177, 8.607556414048993 ], [ 2.1680506397286887, 3.2786038646823, 1.2942958340489945 ], [ 1.9950355252713114, 10.8373088646823, 6.018964745951005 ], [ 6.158121690271312, 11.8388061353177, 13.332225325951006 ], [ 7.90441232742439, 5.4342301266253, 2.4886491395969 ], [ 3.7518547124243895, 2.1244748733747, 10.0289028295969 ], [ 0.42176000257561064, 9.6831798733747, 12.1378720204031 ], [ 4.574317617575611, 12.9929351266253, 4.5976183304031 ], [ 6.778286292536926, 5.049669974041, 1.2882297040473434 ], [ 2.6257286775369253, 2.509035025959, 8.828483394047343 ], [ 1.5478860374630747, 10.067740025958999, 13.338291455952657 ], [ 5.700443652463075, 12.608374974041, 5.798037765952657 ], [ 7.4608498455773224, 6.5511905466622995, 0.0643345216517503 ], [ 3.308292230577322, 1.0075144533376998, 7.60458821165175 ], [ 0.8653224844226781, 8.5662194533377, 14.56218663834825 ], [ 5.017880099422678, 14.1098955466623, 7.021932948348249 ], [ 5.670106481782878, 5.9147196184538, 3.2144108946216727 ], [ 1.5175488667828785, 1.6439853815461998, 10.754664584621672 ], [ 2.656065848217122, 9.202690381546201, 11.412110265378328 ], [ 6.808623463217121, 13.473424618453798, 3.8718565753783274 ], [ 5.456397565745836, 6.9924997934715, 1.790328312120081 ], [ 1.3038399507458356, 0.5662052065284999, 9.330582002120082 ], [ 2.8697747642541644, 8.124910206528499, 12.836192847879918 ], [ 7.0223323792541645, 14.5512047934715, 5.295939157879919 ], [ 6.649332499003443, 7.4145113640675, 3.0939496444408063 ], [ 2.496774884003443, 0.14419363593249998, 10.634203334440807 ], [ 1.6768398309965569, 7.702898635932499, 11.532571515559193 ], [ 5.829397445996557, 14.9732163640675, 3.992317825559194 ], [ 0.8946321976971294, 4.1934989356953, 5.5954408603031895 ], [ 5.057718362697129, 3.3652060643047, 12.908701440303188 ], [ 7.431540132302872, 10.923911064304699, 9.03108029969681 ], [ 3.2684539673028707, 11.7522039356953, 1.7178197196968104 ], [ 6.164791393816042, 6.6110892020866, 2.5348736500718503 ], [ 2.0122337788160416, 0.9476157979134, 10.07512734007185 ], [ 2.161380936183959, 8.5063207979134, 12.09164750992815 ], [ 6.313938551183958, 14.1697942020866, 4.551393819928149 ], [ 2.286435993081571, 6.0310638105102, 8.137897397597945 ], [ 6.438993608081571, 1.5276411894897999, 0.597643707597945 ], [ 6.039736336918429, 9.0863461894898, 6.488623762402055 ], [ 1.8871787219184286, 13.589768810510199, 14.028877452402055 ], [ 3.7524922213817336, 6.0012525803384, 5.820613434468085 ], [ 7.915578386381734, 1.5574524196616, 13.133874014468086 ], [ 4.573680108618267, 9.1161574196616, 8.805907725531913 ], [ 0.4105939436182665, 13.559957580338398, 1.4926471455319144 ], [ 1.1042560289232806, 1.2042546946891999, 3.9446931744241542 ], [ 5.26734219392328, 6.3544503053108, 11.257953754424154 ], [ 7.22191630107672, 13.9131553053108, 10.681827985575845 ], [ 3.058830136076719, 8.762959694689199, 3.368567405575846 ], [ 3.526974362092963, 2.2028492714305004, 4.651929962708718 ], [ 7.690060527092964, 5.3558557285695, 11.965190542708719 ], [ 4.799197967907037, 12.9145607285695, 9.974591197291282 ], [ 0.6361118029070372, 9.7615542714305, 2.661330617291282 ], [ 7.164780461236383, 2.0823010788271996, 7.161898684025361 ], [ 3.0122228462363823, 5.4764039211728, 14.70215237402536 ], [ 1.1613918687636176, 13.0351089211728, 7.4646224759746405 ], [ 5.313949483763618, 9.6410060788272, -0.07563121402536041 ], [ 6.88235965164599, 4.732976107821499, 7.771201928144209 ], [ 2.7192734866459896, 2.8257288921784998, 0.4579413481442088 ], [ 1.4438126783540106, 10.3844338921785, 6.855319231855791 ], [ 5.606898843354011, 12.2916811078215, 14.16857981185579 ], [ 2.6883237466550796, 4.906451713401699, 6.782824331669794 ], [ 6.85140991165508, 2.6522532865982997, 14.096084911669791 ], [ 5.637848583344921, 10.210958286598299, 7.8436968283302075 ], [ 1.4747624183449202, 12.4651567134017, 0.5304362483302067 ], [ 1.8437231732515955, 2.1442771687337, 5.298914524432117 ], [ 6.006809338251595, 5.4144278312663, 12.612175104432117 ], [ 6.482449156748405, 12.9731328312663, 9.327606635567884 ], [ 2.319362991748404, 9.7029821687337, 2.0143460555678834 ], [ 8.171966573404323, 3.5717062567263, 7.293949941003525 ], [ 4.0088804084043215, 3.9869987432736993, -0.019310638996474692 ], [ 0.15420575659567792, 11.5457037432737, 7.332571218996474 ], [ 4.317291921595678, 11.1304112567263, 14.645831798996474 ], [ 7.205347167939322, 5.8347167729928, 1.8209455853704972 ], [ 3.052789552939321, 1.7239882270072, 9.361199275370497 ], [ 1.120825162060679, 9.282693227007199, 12.805575574629502 ], [ 5.273382777060679, 13.3934217729928, 5.265321884629502 ], [ 7.176098543161393, 3.5589098226836002, 4.151782913668859 ], [ 3.0235409281613923, 3.9997951773164, 11.692036603668859 ], [ 1.150073786838608, 11.558500177316398, 10.47473824633114 ], [ 5.302631401838608, 11.117614822683601, 2.934484556331141 ], [ 0.0245684800815324, 6.480185130111, 5.650649513262752 ], [ 4.187654645081532, 1.078519869889, 12.96391009326275 ], [ 8.301603849918468, 8.637224869889, 8.975871646737248 ], [ 4.138517684918468, 14.038890130111, 1.6626110667372482 ], [ 1.8038788283665967, 4.8758356323214995, 3.4212410397322848 ], [ 5.966964993366597, 2.6828693676785003, 10.734501619732285 ], [ 6.522293501633403, 10.2415743676785, 11.205280120267714 ], [ 2.3592073366334034, 12.4345406323215, 3.892019540267715 ], [ 7.959902811525406, 6.6435006267784, 0.9227357309649565 ], [ 3.807345196525406, 0.9152043732216, 8.462989420964956 ], [ 0.3662695184745945, 8.4739093732216, 13.703785429035044 ], [ 4.518827133474595, 14.2022056267784, 6.163531739035044 ], [ 3.5862342376540726, 3.8669489716781005, 7.3714162128467615 ], [ 7.7387918526540735, 3.6917560283218998, -0.16883747715323932 ], [ 4.739938092345927, 11.250461028321899, 7.25510494715324 ], [ 0.5873804773459275, 11.4256539716781, 14.795358637153239 ], [ 1.898899412897724, 1.2002118457329, 6.4748557134522855 ], [ 6.061985577897724, 6.3584931542671, 13.788116293452285 ], [ 6.427272917102276, 13.9171981542671, 8.151665446547714 ], [ 2.2641867521022765, 8.7589168457329, 0.8384048665477145 ], [ 0.7227478036839479, 3.3730893400974, 8.724260873016974 ], [ 4.875305418683948, 4.1856156599026, 1.184007183016973 ], [ 7.603424526316052, 11.7443206599026, 5.902260286983027 ], [ 3.4508669113160524, 10.9317943400974, 13.442513976983026 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Ru", "Ru", "Ru", "Ru", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "N", "N", "N", "N", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-01-17 10:13:23
[ 0.16279069767441862, 0.06976744186046512, 0.5581395348837209, 0.023255813953488372, 0.09302325581395349, 0.023255813953488372, 0.06976744186046512 ]
[]
-863.843756
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
1.194515
pbe
true
8b6c1298c3fcbba9d2bf46003af461ad_14_H96Ru4C28S12N4Cl12O16
[ "C", "F", "H", "N", "O", "P", "V" ]
104
A10B8C2D2E2FG
C2FH10N2O8PV2
V8 P4 H40 C8 N8 O32 F4
7
[ 1, 1, 1 ]
3
[ [ 8.51814218, 0, 0 ], [ 0, 9.28001767, 0 ], [ 0, 0, 12.61920157 ] ]
agm005261767
[ [ 2.2201835697254366, 5.248934919250799, 1.3719744853482525 ], [ 2.0388875202745633, 4.0310827507492, 7.681575270348252 ], [ 6.479254659725436, 8.671091585749199, 11.247227084651747 ], [ 6.297958610274564, 0.6089260842507996, 4.937626299651748 ], [ 4.391024437970475, 2.7621704402244336, 0.0460655119871751 ], [ 8.386188832029525, 6.517847229775566, 6.355666296987175 ], [ 0.1319533479704748, 1.8778383947755664, 12.573136058012825 ], [ 4.127117742029525, 7.402179275224433, 6.263535273012825 ], [ 2.268110130068411, 5.243571161837716, 4.64524432076346 ], [ 1.9909609599315894, 4.036446508162284, 10.954845105763459 ], [ 6.527181220068411, 8.676455343162283, 7.97395724923654 ], [ 6.250032049931589, 0.6035623268377164, 1.6643564642365403 ], [ 3.338868882326448, 1.6170555142211778, 8.628489870077285 ], [ 0.9202022076735518, 7.662962155778822, 2.3188890850772848 ], [ 7.597939972326448, 3.0229533207788224, 3.990711699922715 ], [ 5.179273297673552, 6.257064349221177, 10.300312484922715 ], [ 3.908756956055083, 9.279885429748202, 8.631832948957209 ], [ 0.350314133944917, 0.0001322402517975, 2.322232163957209 ], [ 8.167828046055083, 4.6401410752517975, 3.9873686210427906 ], [ 4.609385223944917, 4.639876594748202, 10.296969406042791 ], [ 3.7636493818417214, 0.8609282120858341, 10.070758860619128 ], [ 0.4954217081582786, 8.419089457914165, 3.761158075619128 ], [ 8.02272047184172, 3.7790806229141656, 2.548442709380872 ], [ 4.754492798158278, 5.500937047085834, 8.85804349438087 ], [ 2.06519708011882, 6.92581805778923, 11.533661002880015 ], [ 2.1938740098811795, 2.354199612210769, 5.224060217880015 ], [ 6.3242681701188195, 6.994208447210769, 1.0855405671199845 ], [ 6.45294509988118, 2.2858092227892306, 7.3951413521199845 ], [ 1.9076449260875876, 8.596415376358886, 11.81528183143747 ], [ 2.3514261639124125, 0.683602293641113, 5.50568104643747 ], [ 6.166716016087587, 5.3236111286411125, 0.80391973856253 ], [ 6.6104972539124125, 3.956406541358887, 7.113520523562529 ], [ 3.3813634234012357, 7.93815718217525, 11.238122456911007 ], [ 0.877707666598764, 1.341860487824749, 4.928521671911008 ], [ 7.640434513401236, 5.981869322824749, 1.381079113088992 ], [ 5.136778756598764, 3.2981483471752506, 7.690679898088991 ], [ 2.4290042068211224, 7.353642184405385, 9.150813892293485 ], [ 1.8300668831788773, 1.9263754855946138, 2.841213107293484 ], [ 6.688075296821123, 6.566384320594614, 3.4683876777065152 ], [ 6.089137973178877, 2.713633349405386, 9.777988462706515 ], [ 0.8040339141582569, 7.708423663141677, 9.748372332349867 ], [ 3.455037175841743, 1.5715940068583214, 3.438771547349867 ], [ 5.063105004158257, 6.211602841858322, 2.870829237650133 ], [ 7.714108265841743, 3.068414828141678, 9.180430022650132 ], [ 1.3733800636814, 0.8776634247512053, 9.92536710830642 ], [ 2.8856910263186, 8.402354245248794, 3.61576632330642 ], [ 5.6324511536814, 3.7623454102487943, 2.69383446169358 ], [ 7.1447621163186, 5.517672259751205, 9.003435246693579 ], [ 1.4573165590017931, 0.21467845356735468, 8.286592037108552 ], [ 2.801754530998207, 9.065339216432644, 1.9769912521085522 ], [ 5.716387649001793, 4.425330381432645, 4.332609532891447 ], [ 7.060825620998207, 4.854687288567354, 10.642210317891447 ], [ 1.8478969732086314, 8.035531293984441, 9.782544373049332 ], [ 2.411174116791368, 1.2444863760155596, 3.472943588049333 ], [ 6.106968063208631, 5.884495211015559, 2.836657196950667 ], [ 6.6702452067913685, 3.39552245898444, 9.146257981950667 ], [ 1.918785633881966, 0.18120468743025112, 9.278313635852184 ], [ 2.340285456118034, 9.098812982569749, 2.9687128508521834 ], [ 6.177856723881966, 4.458804147569749, 3.3408879341478164 ], [ 6.599356546118034, 4.821213522430251, 9.650488719147816 ], [ 3.3186352281177633, 0.68546878359508, 9.143555453742435 ], [ 0.9404358618822366, 8.594548886404919, 2.833954668742436 ], [ 7.577706318117763, 3.9545400514049196, 3.475646116257564 ], [ 5.1995069518822365, 5.325477618595079, 9.785246901257564 ], [ 2.3268226175839657, 7.876279509154518, 11.189203238680792 ], [ 1.932248472416034, 1.403738160845482, 4.879602453680794 ], [ 6.585893707583966, 6.043746995845481, 1.4299983313192068 ], [ 6.191319562416034, 3.2362706741545177, 7.739599116319207 ], [ 1.9073953445217138, 5.178584033296296, 11.997742109786005 ], [ 2.3516757454782864, 4.101433636703703, 5.688141324786006 ], [ 6.1664664345217135, 8.741442471703703, 0.6214594602139941 ], [ 6.610746835478286, 0.5385751982962966, 6.931060245213994 ], [ 0.8423313962181149, 3.0103295271419674, 11.163361637705748 ], [ 3.4167396937818846, 6.2696881428580316, 4.853760852705747 ], [ 5.101402486218115, 1.629679307858032, 1.4558399322942528 ], [ 7.675810783781885, 7.650338362141968, 7.765440717294252 ], [ 1.863601190494523, 4.671443224453943, 9.554529660377206 ], [ 2.3954698995054766, 4.608574445546055, 3.244928875377207 ], [ 6.122672280494522, 9.248583280546056, 3.064671909622793 ], [ 6.6545409895054775, 0.031434389453944396, 9.374272694622793 ], [ 3.380953871125221, 3.327411212494415, 11.035754757125718 ], [ 0.8781172188747784, 5.952606457505584, 4.726153972125719 ], [ 7.640024961125222, 1.3125976225055846, 1.5834468128742811 ], [ 5.137188308874778, 7.967420047494415, 7.893047597874281 ], [ 7.721825021205449, 1.5067941490734824, 4.65967273726255 ], [ 5.055388248794551, 7.773223520926517, 10.96927352226255 ], [ 3.4627539312054485, 3.1332146859265175, 7.9595288327374485 ], [ 0.7963171587945512, 6.146802984073482, 1.6499280477374494 ], [ 5.118567905613564, 1.7384926190485006, 4.978555670407917 ], [ 7.658645364386436, 7.541525050951498, 11.288156455407917 ], [ 0.8594968156135637, 2.9015162159514993, 7.640645899592083 ], [ 3.399574274386436, 6.378501454048501, 1.3310451145920832 ], [ 7.445681332571555, 1.1554677137159077, 11.597163475212584 ], [ 5.331531937428445, 8.124549956284092, 5.287562690212585 ], [ 3.1866102425715543, 3.4845411212840918, 1.0220380947874146 ], [ 1.0724608474284452, 5.795476548715907, 7.331638879787414 ], [ 1.374580695821671, 0.8078129173494687, 0.1213223920061527 ], [ 2.8844903941783286, 8.47220475265053, 6.430923177006153 ], [ 5.633651785821671, 3.8321959176505307, 12.497879177993847 ], [ 7.143561484178329, 5.447821752349468, 6.188278392993847 ], [ 4.60103429289591, 1.2015703774995845, 11.554933190966564 ], [ 8.17617897710409, 8.078447292500416, 5.245332405966565 ], [ 0.34196320289591037, 3.4384384575004154, 1.0642683790334355 ], [ 3.9171078871040894, 5.841579212499584, 7.373869164033435 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
[ "V", "V", "V", "V", "V", "V", "V", "V", "P", "P", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F" ]
2023-11-16 06:57:59
[ 0.07692307692307693, 0.038461538461538464, 0.38461538461538464, 0.07692307692307693, 0.3076923076923077, 0.038461538461538464, 0.07692307692307693 ]
[ [ 1.8722459, 0, 0 ], [ 0, 1.2360725, 0 ], [ 0, 0, 1.3065541 ] ]
-639.987882
[ -0.026, -0.026, -0.026, -0.026, -0.002, -0.002, -0.002, -0.002, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.001, 0.001, 0.001, 0.001, 0, 0, 0, 0, 0.003, 0.003, 0.003, 0.003, 0.001, 0.001, 0.001, 0.001, 0.005, 0.005, 0.005, 0.005, 0.003, 0.003, 0.003, 0.003, 0.002, 0.002, 0.002, 0.002, 0.004, 0.004, 0.004, 0.004, 0.049, 0.049, 0.049, 0.049, 0.039, 0.039, 0.039, 0.039, 0.004, 0.004, 0.004, 0.004, 0.002, 0.002, 0.002, 0.002, 0.001, 0.001, 0.001, 0.001 ]
[ [ -0.00118124, -0.00093468, 0.00335778 ], [ 0.00118124, 0.00093468, 0.00335778 ], [ -0.00118124, 0.00093468, -0.00335778 ], [ 0.00118124, -0.00093468, -0.00335778 ], [ 0.00292084, 0.00271839, -0.00186286 ], [ -0.00292084, -0.00271839, -0.00186286 ], [ 0.00292084, -0.00271839, 0.00186286 ], [ -0.00292084, 0.00271839, 0.00186286 ], [ -0.00253831, 0.00226642, -0.00167875 ], [ 0.00253831, -0.00226642, -0.00167875 ], [ -0.00253831, -0.00226642, 0.00167875 ], [ 0.00253831, 0.00226642, 0.00167875 ], [ 0.00119153, -0.00120492, 0.00099934 ], [ -0.00119153, 0.00120492, 0.00099934 ], [ 0.00119153, 0.00120492, -0.00099934 ], [ -0.00119153, -0.00120492, -0.00099934 ], [ -0.00168546, 0.00290514, 0.00342376 ], [ 0.00168546, -0.00290514, 0.00342376 ], [ -0.00168546, -0.00290514, -0.00342376 ], [ 0.00168546, 0.00290514, -0.00342376 ], [ -0.00034255, 0.00086692, -0.00310928 ], [ 0.00034255, -0.00086692, -0.00310928 ], [ -0.00034255, -0.00086692, 0.00310928 ], [ 0.00034255, 0.00086692, 0.00310928 ], [ 0.00204499, 0.00334514, -0.00028147 ], [ -0.00204499, -0.00334514, -0.00028147 ], [ 0.00204499, -0.00334514, 0.00028147 ], [ -0.00204499, 0.00334514, 0.00028147 ], [ -0.0001396, -0.00125891, 0.00009413 ], [ 0.0001396, 0.00125891, 0.00009413 ], [ -0.0001396, 0.00125891, -0.00009413 ], [ 0.0001396, -0.00125891, -0.00009413 ], [ -0.00359669, -0.00047719, -0.00130894 ], [ 0.00359669, 0.00047719, -0.00130894 ], [ -0.00359669, 0.00047719, 0.00130894 ], [ 0.00359669, -0.00047719, 0.00130894 ], [ -0.00078903, 0.00116097, 0.00171968 ], [ 0.00078903, -0.00116097, 0.00171968 ], [ -0.00078903, -0.00116097, -0.00171968 ], [ 0.00078903, 0.00116097, -0.00171968 ], [ 0.00122227, -0.00030367, 0.00124365 ], [ -0.00122227, 0.00030367, 0.00124365 ], [ 0.00122227, 0.00030367, -0.00124365 ], [ -0.00122227, -0.00030367, -0.00124365 ], [ -0.00013158, 0.00061728, 0.00009895 ], [ 0.00013158, -0.00061728, 0.00009895 ], [ -0.00013158, -0.00061728, -0.00009895 ], [ 0.00013158, 0.00061728, -0.00009895 ], [ 0.00097792, -0.00089951, 0.00201293 ], [ -0.00097792, 0.00089951, 0.00201293 ], [ 0.00097792, 0.00089951, -0.00201293 ], [ -0.00097792, -0.00089951, -0.00201293 ], [ -0.00249569, -0.0003497, -0.00343543 ], [ 0.00249569, 0.0003497, -0.00343543 ], [ -0.00249569, 0.0003497, 0.00343543 ], [ 0.00249569, -0.0003497, 0.00343543 ], [ 0.00146119, 0.00178566, 0.0017019 ], [ -0.00146119, -0.00178566, 0.0017019 ], [ 0.00146119, -0.00178566, -0.0017019 ], [ -0.00146119, 0.00178566, -0.0017019 ], [ 0.00566082, -0.00153617, -0.00137016 ], [ -0.00566082, 0.00153617, -0.00137016 ], [ 0.00566082, 0.00153617, 0.00137016 ], [ -0.00566082, -0.00153617, 0.00137016 ], [ 0.00227243, 0.00118635, 0.00693485 ], [ -0.00227243, -0.00118635, 0.00693485 ], [ 0.00227243, -0.00118635, -0.00693485 ], [ -0.00227243, 0.00118635, -0.00693485 ], [ -0.00092645, 0.00147331, -0.00086349 ], [ 0.00092645, -0.00147331, -0.00086349 ], [ -0.00092645, -0.00147331, 0.00086349 ], [ 0.00092645, 0.00147331, 0.00086349 ], [ -0.00221117, -0.00026151, -0.00025646 ], [ 0.00221117, 0.00026151, -0.00025646 ], [ -0.00221117, 0.00026151, 0.00025646 ], [ 0.00221117, -0.00026151, 0.00025646 ], [ 0.00004403, -0.00021811, -0.00045938 ], [ -0.00004403, 0.00021811, -0.00045938 ], [ 0.00004403, 0.00021811, 0.00045938 ], [ -0.00004403, -0.00021811, 0.00045938 ], [ -0.00097598, 0.00012684, -0.00108746 ], [ 0.00097598, -0.00012684, -0.00108746 ], [ -0.00097598, -0.00012684, 0.00108746 ], [ 0.00097598, 0.00012684, 0.00108746 ], [ -0.00068339, -0.00004166, -0.00009288 ], [ 0.00068339, 0.00004166, -0.00009288 ], [ -0.00068339, 0.00004166, 0.00009288 ], [ 0.00068339, -0.00004166, 0.00009288 ], [ -0.0006203, 0.00049551, 0.00064826 ], [ 0.0006203, -0.00049551, 0.00064826 ], [ -0.0006203, -0.00049551, -0.00064826 ], [ 0.0006203, 0.00049551, -0.00064826 ], [ -0.00218944, -0.00145795, -0.00067638 ], [ 0.00218944, 0.00145795, -0.00067638 ], [ -0.00218944, 0.00145795, 0.00067638 ], [ 0.00218944, -0.00145795, 0.00067638 ], [ -0.00179945, 0.00301913, 0.0004559 ], [ 0.00179945, -0.00301913, 0.0004559 ], [ -0.00179945, -0.00301913, -0.0004559 ], [ 0.00179945, 0.00301913, -0.0004559 ], [ -0.00042519, -0.00015066, -0.00045722 ], [ 0.00042519, 0.00015066, -0.00045722 ], [ -0.00042519, 0.00015066, 0.00045722 ], [ 0.00042519, -0.00015066, 0.00045722 ] ]
0.441886
0
pbe
true
f4cc39a92720e045fb0653265ea2443b_19_V8P4H40C8N8O32F4
[ "Ca", "Eu", "O", "Sb", "Y" ]
10
A6BCDE
CaEuO6SbY
Ca1 Eu1 Y1 Sb1 O6
5
[ 1, 1, 1 ]
3
[ [ 0, 4.17734007, 4.17734007 ], [ 4.17734007, 0, 4.17734007 ], [ 4.17734007, 4.17734007, 0 ] ]
agm005288008
[ [ 2.088670035, 2.088670035, 2.088670035 ], [ 6.266010104999999, 6.266010104999999, 6.266010104999999 ], [ 4.17734007, 4.17734007, 4.17734007 ], [ 0, 0, 0 ], [ 4.17734007, 1.9833364000117162, 4.17734007 ], [ 4.17734007, 6.371343739988283, 4.17734007 ], [ 6.371343739988283, 4.17734007, 4.17734007 ], [ 1.9833364000117162, 4.17734007, 4.17734007 ], [ 4.17734007, 4.17734007, 1.9833364000117162 ], [ 4.17734007, 4.17734007, 6.371343739988283 ] ]
[{"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}]
[ "Ca", "Eu", "Y", "Sb", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.1, 0.1, 0.6, 0.1, 0.1 ]
[ [ 0.67886823, 0, 0 ], [ 0, 0.67886823, 0 ], [ 0, 0, 0.67886823 ] ]
-77.925077
[ 0.004, 6.889, 0.007, 0.002, -0.007, -0.007, -0.007, -0.007, -0.007, -0.007 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00004932, 0 ], [ 0, 0.00004932, 0 ], [ 0.00004932, 0, 0 ], [ -0.00004932, 0, 0 ], [ 0, 0, -0.00004932 ], [ 0, 0, 0.00004932 ] ]
6.999903
13.819428
pbe
true
e0665dc27319f655235168f9d8e45888_216_Ca1Eu1Y1Sb1O6
[ "Ge", "Na", "O", "P", "S", "Zn" ]
108
A24B4C3D2E2F
Ge3Na2O24P4S2Zn
Ge9 Na6 O72 P12 S6 Zn3
6
[ 1, 1, 1 ]
3
[ [ 8.43883467, 0.00393197, 0.01368612 ], [ -4.21604315, 7.32108565, 0.01217652 ], [ 0.03446013, 0.05668263, 21.95367657 ] ]
mp-2712673
[ [ -4.1757774091392506, 7.312130117820482, 11.087624743949977 ], [ -4.167814614205957, 7.315478622383399, 0.053414518540574094 ], [ 4.2424054571240095, 2.462926170941399, 18.286019477246587 ], [ 4.2393622256216785, 2.4618432948630375, 7.413159015512673 ], [ -0.003942000924565345, 4.863122122542767, 3.7217598253217044 ], [ 0.08289878243695921, 4.934300027226207, 14.626524526839717 ], [ 4.236082403817899, 7.357176037232112, 14.223689332289371 ], [ -4.146306812539925, 7.325109319265863, 3.168146271178366 ], [ 0.008834831686570758, 4.914333083884289, 7.090512437840257 ], [ 0.025129292014090098, 0.0276576406155631, 7.882237406332582 ], [ 0.005316856196867205, 0.11493475524969118, 18.713974339183785 ], [ 4.128968355904642, 2.367597788068737, 15.043166555428302 ], [ 4.210411718579622, 2.5306386747006258, 4.054620682866084 ], [ 4.215688892135178, 2.5360139985030936, 21.463691735068952 ], [ 4.182437958652328, 2.486084002394579, 10.549284167793266 ], [ -0.02199450453212054, 4.820387344264541, 0.406022283864237 ], [ 0.07104602490133359, 4.956939753379236, 11.365463859035987 ], [ 0.07986159608023596, 4.935768882259776, 17.91768982157895 ], [ 1.2272883350630566, 2.1888819444538514, 16.483619852143658 ], [ 6.002721086211795, 0.049338276908184195, 16.47618447875326 ], [ 3.0445842021861282, 0.33305405945572175, 12.759292532760814 ], [ 3.009784474323337, 4.548915182201229, 12.798091082388964 ], [ 5.458283030768255, 4.5201459167083575, 1.7870220194405984 ], [ 1.8121716706184618, 2.490888802636795, 1.783798867978638 ], [ 2.463045935529049, 4.964530180176158, 20.147496817133806 ], [ -1.1869451191314662, 2.824538243867927, 20.12355193152997 ], [ -1.1847368010044579, 7.027691428006719, 20.148280695848346 ], [ 1.2341495785608174, 7.078282189353719, 9.15905138941163 ], [ 1.247967189735781, 2.791990337252287, 9.15637335420016 ], [ -2.4345477291897675, 4.874792337742509, 9.169962014257006 ], [ 2.4892690076081614, 0.036533443181003995, 5.472548433814215 ], [ 3.0099560375856833, 5.2118301327263845, 5.486163709177146 ], [ 7.196515224452906, 2.139569303095722, 5.4698234733374695 ], [ -2.9468109777305664, 5.215505723068199, 16.506852649068716 ], [ 6.639554589741985, 2.519383393611904, 12.799581094654473 ], [ 5.388346184811172, 0.33978916493578326, 1.7995185855420952 ], [ 1.6624004071131318, 0.3072012382955447, 6.711633290062558 ], [ 3.650519130850081, 5.788179680467731, 6.723206418672339 ], [ 7.383304750332683, 1.3014378221458531, 6.716335367615723 ], [ 1.0842535829146047, 1.2952162071148208, 17.771237966829162 ], [ 4.846544615798307, 5.805487957180725, 17.754184671465158 ], [ 6.847077955178665, 0.3312729604438193, 17.774996864485725 ], [ 2.5640104443628102, 7.055508083930775, 15.250312785196765 ], [ 0.6091215199616637, 1.6488586208282014, 15.233989232608822 ], [ -3.0870489045278426, 6.002807739354252, 15.302171446112727 ], [ 3.2629803096244316, 5.9772736650307134, 4.27375126432261 ], [ -0.7036234079741355, 1.5230254909774124, 4.249696982565024 ], [ -2.518075618386134, 7.173861430917978, 4.279023793229785 ], [ 5.827708260555394, 2.765337471532784, 14.047533090649285 ], [ 3.737208365140224, 0.8858377166822347, 14.06394987584558 ], [ 3.208202975254658, 3.6717099486718756, 14.09802449611474 ], [ 5.313307853643105, 3.6416176755971996, 3.0882264165449027 ], [ 4.760090328410654, 0.914282967896155, 3.0460431552436336 ], [ 2.6558463210917083, 2.767589432549496, 3.0836081740910086 ], [ 2.6920664245257853, 2.2231452925329966, 0.541976857457847 ], [ 4.841107336773229, 3.8505232018555833, 0.5438829372832965 ], [ 5.173812710141425, 1.167352986556222, 0.5836801306881507 ], [ 3.3231953050171907, 1.214634896019068, 11.536345374588656 ], [ 3.650181583811916, 3.9084039350491686, 11.55421581983398 ], [ 5.813197982685991, 2.30796534060931, 11.588878291989502 ], [ 1.6135479637654038, 5.247544553058997, 21.412105654679227 ], [ -0.5076580991645436, 3.3890045313675343, 21.395766589121 ], [ -0.9980610567661575, 6.157224742889427, 21.42251010758999 ], [ 1.0995020110769085, 6.166722250900299, 10.417135556724192 ], [ 0.5509509134407319, 3.387729955843176, 10.418842444692913 ], [ -1.5611923552515101, 5.187895836119956, 10.42497408178805 ], [ -1.7275433511969183, 4.584586463524822, 7.8838539349542724 ], [ 0.6053597813835206, 6.594573263808591, 7.892542856324479 ], [ 1.14127203513936, 3.558842413215843, 7.878729067515528 ], [ -1.008594457764126, 3.718254281981515, 18.89046784661416 ], [ -0.5139702333915016, 6.427626050783227, 18.90322182176841 ], [ 1.618872107357523, 4.650503347134876, 18.905941020568953 ], [ -3.3438261395833737, 6.159585012550154, 9.040256549593185 ], [ 2.7962012364822293, 7.202422732118358, 9.028959759966893 ], [ 0.5966779982947495, 1.3628959186757286, 9.033487267866303 ], [ -0.5395532217539414, 1.4276039151419269, 19.973249062954043 ], [ -2.717483056677937, 7.164324667270648, 19.973776122362835 ], [ 3.3632714645577115, 6.20753922566794, 19.971306072706994 ], [ 7.479654578511791, 1.3396378476190243, 12.886111483701503 ], [ 1.5504575858603857, 0.22337226909541377, 12.873629784213646 ], [ 3.6166281666949955, 5.921609431025356, 12.899866017416633 ], [ 4.810405221073119, 5.874947571269498, 1.8915903368313136 ], [ 6.8277759412758146, 0.20095194503164057, 1.9154583334647917 ], [ 0.91153326698665, 1.2883218330379178, 1.8787523789700744 ], [ 5.114460024688025, 1.3429302966793835, 16.342587809229524 ], [ 2.7904795261180433, 2.35186577558496, 16.37802255132033 ], [ 4.884552252084103, 3.8652589486099496, 16.404021056144657 ], [ 3.7089598850078493, 3.836775268691623, 5.397960141317258 ], [ 5.659617325718342, 2.214024948297703, 5.377042893477831 ], [ 3.325975497189812, 1.318618804258942, 5.3645663124710925 ], [ 3.3497117938401026, 3.6955453792895634, 20.280483236727093 ], [ 5.71781098487779, 2.668402287858804, 20.29962973364838 ], [ 3.6903656895419625, 1.1084318340073547, 20.299902064243838 ], [ 4.882985461227958, 1.1712472068954631, 9.400910173996978 ], [ 2.768919834564382, 2.5900820369428166, 9.36395784341478 ], [ 5.0795433280694, 3.660128541223057, 9.409704821512202 ], [ 0.9896033794704542, 3.8144376213673183, 1.6532081216541092 ], [ -1.423704954850788, 4.624278928583138, 1.66021923335489 ], [ 0.5005739709718823, 6.332672073376547, 1.69969341456198 ], [ -0.47337801929846207, 6.26159385898696, 12.633555646009041 ], [ 1.4484377156967154, 4.597168482018474, 12.650167025746068 ], [ -0.9834867570295305, 3.7634668121498107, 12.675042363983865 ], [ -0.8522939682563866, 6.2091835154372745, 5.6213503376514895 ], [ 1.5804091704499095, 5.011839651941228, 5.612816558081236 ], [ -0.690452056895279, 3.4700203003347405, 5.591246893593882 ], [ 0.6013040978713492, 3.5984311660189916, 16.7224387371656 ], [ -1.464831024926839, 5.0781291943186995, 16.707118845550962 ], [ 0.8463026951950493, 6.140722089109154, 16.721608382694267 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Zn", "Zn", "Zn", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2022-06-30 10:56:04
[ 0.08333333333333333, 0.05555555555555555, 0.6666666666666666, 0.1111111111111111, 0.05555555555555555, 0.027777777777777776 ]
[ [ -16.45112272, -0.44711887, 0.2293113 ], [ -0.44711886, -16.44396227, -0.00421387 ], [ 0.22931127, -0.00421394, -12.6752574 ] ]
-692.872562
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.01460586, -0.06462526, 0.07610148 ], [ 0.07070382, 0.00072668, -0.00089856 ], [ 0.00085576, -0.04596278, -0.02298027 ], [ 0.02888086, 0.00192684, 0.06190179 ], [ -0.01784001, -0.04478389, 0.0613086 ], [ 0.10615978, 0.02425449, 0.01580189 ], [ 0.01863534, -0.00320423, -0.04147441 ], [ 0.03221492, -0.01352482, -0.1296175 ], [ 0.00221482, 0.05446885, 0.05693073 ], [ -0.00193983, 0.0090774, 0.08959737 ], [ 0.0229985, -0.03791502, 0.05293812 ], [ -0.0035253, -0.06023322, 0.05423201 ], [ 0.0214877, 0.00004922, 0.07510757 ], [ 0.00949133, -0.03077467, -0.0824364 ], [ 0.01369093, 0.00174639, 0.02605964 ], [ 0.02344075, 0.01633956, 0.09106167 ], [ 0.01744959, -0.01830231, 0.08246171 ], [ -0.01266077, 0.02020087, -0.05133044 ], [ -0.09959091, -0.1168096, -0.32876183 ], [ 0.10737487, -0.05665344, -0.30969318 ], [ -0.14458552, -0.18916306, 0.05427347 ], [ -0.10606656, 0.13256609, 0.04924385 ], [ 0.03333437, 0.11777341, 0.03522843 ], [ -0.10804553, -0.01990183, 0.02484301 ], [ 0.03424675, 0.03955289, 0.04103372 ], [ 0.00284735, -0.05001292, 0.04609962 ], [ -0.05528253, 0.01977518, 0.05724409 ], [ 0.1551215, 0.1192993, 0.27710336 ], [ 0.01286007, -0.14970898, 0.27158967 ], [ -0.11949522, 0.06224365, 0.2535802 ], [ -0.28275216, 0.36157112, -0.26503612 ], [ 0.49477762, 0.14181239, -0.30565969 ], [ -0.14386033, -0.46155956, -0.28284124 ], [ -0.05399048, 0.08357397, -0.23202908 ], [ 0.152882, 0.01652914, 0.05439448 ], [ -0.01286814, -0.04166917, 0.00707705 ], [ 0.06194797, -0.03603945, 0.00163002 ], [ -0.06661099, 0.00688914, 0.02797441 ], [ 0.02782052, 0.06068523, -0.01090858 ], [ -0.03348633, -0.03472361, 0.0469275 ], [ 0.01481638, 0.02160937, 0.06552206 ], [ 0.04110803, 0.00296119, 0.02204165 ], [ -0.17644779, 0.00553397, 0.2553256 ], [ 0.09232122, 0.13574975, 0.25465703 ], [ 0.03645322, -0.15378824, 0.24425623 ], [ 0.02004614, -0.23875521, 0.20480742 ], [ -0.2362668, 0.08237752, 0.1783816 ], [ 0.24429125, 0.14434693, 0.19188394 ], [ -0.05031526, -0.0232355, 0.02673689 ], [ -0.02773933, -0.05759318, 0.04669197 ], [ 0.00886306, -0.03833478, 0.02554765 ], [ 0.01692615, -0.0007411, -0.04840322 ], [ -0.0261509, 0.01616428, -0.0571428 ], [ 0.00067508, -0.00910354, -0.05210146 ], [ 0.00002254, 0.09166451, -0.09799977 ], [ 0.13420788, -0.08739257, -0.12159486 ], [ -0.08846461, -0.1006923, -0.07547748 ], [ 0.12957922, -0.06695037, -0.03297048 ], [ -0.08562914, -0.0767739, -0.02607294 ], [ -0.00684779, 0.13752066, -0.04285879 ], [ 0.01770427, 0.05168231, -0.05317624 ], [ -0.00517746, -0.03044568, 0.0024778 ], [ -0.05002461, 0.01361258, -0.00927735 ], [ 0.03979449, 0.03178742, -0.17180093 ], [ 0.01806145, -0.03691633, -0.18975832 ], [ -0.01247411, 0.0004137, -0.18479285 ], [ 0.06142494, -0.01099206, -0.20171453 ], [ -0.0835048, -0.00465753, -0.18159599 ], [ -0.03352281, 0.06647019, -0.22633422 ], [ 0.00588384, 0.03896143, 0.02958374 ], [ -0.00135868, -0.01010232, 0.02725818 ], [ -0.00867066, 0.03283861, -0.02883881 ], [ 0.06026619, 0.00370867, -0.0146699 ], [ -0.04858629, -0.0269216, -0.02166174 ], [ 0.01105056, 0.06976101, -0.01512863 ], [ 0.01210487, 0.01263176, 0.02045971 ], [ 0.00316832, -0.0080611, 0.03355561 ], [ -0.01443839, 0.01155048, 0.01736774 ], [ -0.09219388, 0.23001063, -0.04116442 ], [ 0.20829396, -0.07615368, -0.01550884 ], [ -0.19338805, -0.19101377, 0.03521248 ], [ 0.13069084, -0.17585544, -0.11862641 ], [ -0.21371728, -0.07027496, -0.08774463 ], [ 0.02874004, 0.26828991, -0.07642737 ], [ -0.01775606, 0.03919093, 0.05391901 ], [ -0.00252598, -0.00544563, 0.08252666 ], [ 0.03235556, 0.02596889, 0.13339319 ], [ 0.08620074, 0.07670874, 0.13902707 ], [ 0.02340568, -0.11976985, 0.10814955 ], [ -0.09042892, 0.04786872, 0.13815262 ], [ -0.00608908, 0.09202092, -0.0568215 ], [ 0.0805652, -0.04343575, -0.07948251 ], [ -0.06279777, -0.04601448, -0.05438758 ], [ 0.19466139, -0.03563956, -0.055848 ], [ -0.1397748, -0.09060684, -0.07900964 ], [ -0.02884401, 0.17434709, -0.06673383 ], [ 0.13853067, 0.13817565, 0.03269073 ], [ 0.06157016, -0.11122331, 0.0513306 ], [ -0.15047768, 0.08317003, 0.06300158 ], [ 0.06810314, 0.00257854, 0.04067588 ], [ -0.01480947, -0.15808286, 0.04841603 ], [ -0.17979056, 0.02628834, 0.105565 ], [ 0.22180265, -0.06889316, 0.00139988 ], [ -0.19146577, -0.10609215, -0.01227161 ], [ -0.02686204, 0.22467902, -0.03643091 ], [ 0.03077497, 0.01146359, -0.00619737 ], [ -0.04917702, -0.00231377, 0.02221846 ], [ -0.06218871, 0.05467119, 0.00971422 ] ]
0
1.750114
pbe
true
94c6b4980460c5a8d846c53edd9d176c_1_Na6Zn3Ge9P12S6O72
[ "C", "H", "K", "N", "Na", "O", "Pt" ]
40
A6B4C4D3EFG
C4H6KN4NaO3Pt
C8 H12 K2 N8 Na2 O6 Pt2
7
[ 1, 1, 1 ]
3
[ [ 5.89265699, 6.90773243, -2.75123805 ], [ -5.89265699, 6.90773243, 2.75123805 ], [ 0.00271315, 0, 6.53346593 ] ]
mp-696179
[ [ -2.6264316754675865, 3.58914579628531, 4.383212810307279 ], [ -2.6250751004675865, 10.22631906371469, 7.6499457753072795 ], [ 0.5572252327816343, 8.199041825720425, -0.1808939235536973 ], [ 0.5585818077816337, 5.616423034279577, 3.0858390414463033 ], [ 0.47132658324227816, 5.392454247397605, 6.014223758939011 ], [ 0.46997000824227897, 8.423010612602395, 2.7474907939390105 ], [ -0.9717731209891672, 5.928225089632808, 5.716721134766079 ], [ -0.9731296959891673, 7.887239770367192, 2.449988169766079 ], [ -2.152206352632188, 5.570136253431227, 1.8081344754803508 ], [ -2.150849777632187, 8.245328606568773, 5.07486744048035 ], [ -1.405005364972097, 4.262117881890524, 1.4616879367711157 ], [ -1.4036487899720969, 9.553346978109476, 4.728420901771115 ], [ 1.4918246934863566, 10.039132432321335, 4.454985775201206 ], [ 1.4904681184863569, 3.776332427678666, 1.188252810201206 ], [ 2.556995359477977, 8.922545493752223, 4.320769966627894 ], [ 2.5556387844779773, 4.892919366247778, 1.054037001627894 ], [ 0.004366418571948403, 0.05109573693414271, 3.2663024773282627 ], [ 0.003009843571948821, 13.764369123065858, -0.00043048767173754814 ], [ 0.5644980768462672, 1.9641994865416943, 3.269668751861388 ], [ 0.5631415018462669, 11.851265373458306, 0.0029357868613885036 ], [ -3.9905659048055973, 6.352631472873955, 6.036345053709279 ], [ -3.991922479805598, 7.462833387126046, 2.7696120887092786 ], [ -0.6140018417067621, 11.978435345948121, 3.322903615942089 ], [ -0.6126452667067621, 1.8370295140518802, 6.58963658094209 ], [ 4.0001429719881205, 7.547999925492704, 0.4304110437191831 ], [ 4.001499546988121, 6.267464934507298, 3.6971440087191825 ], [ 0.8571252561479508, 3.1016292643264936, 3.2911824405264984 ], [ 0.8557686811479517, 10.713835595673507, 0.024449475526498607 ], [ -2.874246675377187, 5.986110713081695, 6.014655021867138 ], [ -2.8756032503771864, 7.8293541469183054, 2.7479220568671376 ], [ -1.0132451238685194, 10.876445274931491, 3.3925525300456285 ], [ -1.0118885488685194, 2.93901958506851, 6.659285495045628 ], [ 2.8828473915897255, 7.901500162273009, 0.3604543784670256 ], [ 2.884203966589726, 5.913964697726992, 3.6271873434670256 ], [ -0.0293641766521001, 6.005562404063305, 5.427928194289973 ], [ -0.03072075165210064, 7.809902455936696, 2.161195229289974 ], [ -1.5501608647620833, 4.907207043696692, 2.198289400445601 ], [ -1.5488042897620826, 8.908257816303308, 5.465022365445601 ], [ 1.6991853501961682, 9.217835858123378, 3.9610630787559358 ], [ 1.6978287751961676, 4.597629001876624, 0.694330113755936 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
[ "K", "K", "Na", "Na", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Pt", "Pt", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O" ]
2013-12-01 18:27:18
[ 0.2, 0.3, 0.05, 0.2, 0.05, 0.15, 0.05 ]
[]
-249.595285
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-0.273076
pbe
true
ef263ecebc5b80a3f384958dbfaba357_9_K2Na2H12Pt2C8N8O6
[ "C", "H", "K", "N", "O", "P", "S" ]
34
A5B4C3D2EFG
C2H5KN3O4PS
C4 H10 K2 N6 O8 P2 S2
7
[ 1, 1, 1 ]
3
[ [ 6.05031435, 0.06725768, -1.39732197 ], [ -1.43617976, 6.76909096, 0.27121604 ], [ -0.07225458, -0.08311033, 10.81213035 ] ]
mp-722316
[ [ 5.659640103991806, 1.2326761864794047, 6.056321210561687 ], [ -1.1177600939918055, 5.5205621235205955, 3.6297032094383144 ], [ 1.542127411775743, 5.007222169963275, 7.458846373376234 ], [ 2.9997525982242563, 1.7460161400367245, 2.227178046623766 ], [ 1.051360393063982, 6.191544367830036, 9.444020247031213 ], [ 3.490519616936018, 0.5616939421699634, 0.24200417296878707 ], [ 2.335995589292986, 2.839442576235065, 6.833868169985373 ], [ 2.205884420707014, 3.9137957337649345, 2.852156250014628 ], [ -0.1433105508544107, 2.414901092311068, 10.559086960232984 ], [ 4.685190560854411, 4.338337217688931, -0.873062540232983 ], [ 2.6693950421693415, 5.411891750505642, 4.820150706429317 ], [ 1.8724849678306583, 1.3413465594943572, 4.865873713570683 ], [ 2.5586437416007044, 0.6171105353354823, 6.039577933033683 ], [ 1.9832362683992957, 6.136127774664517, 3.646446486966318 ], [ 3.563016818828514, 3.4088934957516788, 8.362511644148961 ], [ 0.9788631911714861, 3.3443448142483203, 1.3235127758510383 ], [ 2.833708023704446, 5.277654963557259, 9.837487546859412 ], [ 1.708171986295554, 1.4755833464427415, -0.15146312685941185 ], [ -0.3263326165489363, 4.60977381216908, 7.041139787547719 ], [ 4.868212626548937, 2.14346449783092, 2.6448846324522814 ], [ 1.7126155179648297, 5.463088224349953, 9.09577310877611 ], [ 2.8292644920351706, 1.290150085650047, 0.5902513112238917 ], [ 2.4857455882981174, 3.5853117947548627, 7.54591181236123 ], [ 2.0561344217018824, 3.1679265152451372, 2.14011260763877 ], [ 3.721662790995567, 4.30630851090923, 9.407205124323994 ], [ 0.8202172190044328, 2.44692979909077, 0.27881929567600716 ], [ 2.2588776576816847, 6.0293907580336175, 6.584839621558284 ], [ 2.283002352318315, 0.7238475519663821, 3.1011847984417162 ], [ 4.378663358979521, 2.475732614583041, 8.221237359180336 ], [ 0.1632166510204792, 4.277505695416958, 1.4647870608196647 ], [ 1.3834605613223363, 0.758241799741661, 9.61089356890634 ], [ 3.1584194486776633, 5.994996510258338, 0.07513085109365991 ], [ 1.9316412971085855, 1.3659692454959982, 5.850799081005556 ], [ 2.610238712891414, 5.387269064504002, 3.8352253389944435 ] ]
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "K", "K", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "S", "S", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-01-06 03:24:48
[ 0.11764705882352941, 0.29411764705882354, 0.058823529411764705, 0.17647058823529413, 0.23529411764705882, 0.058823529411764705, 0.058823529411764705 ]
[]
-212.055146
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
0.829375
pbe
true
0e3937fd9048365f7eab8fbefb3d33f7_2_K2P2H10C4S2N6O8
[ "H", "N", "Na", "O", "S", "U" ]
96
A44B28C10D9E3F2
H28N9Na3O44S10U2
H28 N9 Na3 O44 S10 U2
6
[ 1, 1, 1 ]
3
[ [ 8.99290103, -0.02391152, -2.25492849 ], [ -3.47757, 9.50647548, -0.66287239 ], [ 0.19731489, 0.07942016, 13.4387464 ] ]
mp-1213344
[ [ 7.985674872084613, 2.4836180758737636, 0.41875663465186186 ], [ -2.2730289520846125, 7.078366044126237, 10.102188885348138 ], [ -1.738785, 4.75323774, -0.331436195 ], [ 3.0450974837053226, 3.3455934291705973, 2.3687724021903085 ], [ 2.6675484362946773, 6.216390690829404, 8.152173117809692 ], [ -1.6479059257881505, 5.968184965314078, 5.303190220253798 ], [ 7.360551845788152, 3.593799154685922, 5.2177552997462 ], [ 1.6601820344590092, 6.95252248046491, -0.0866295788596827 ], [ 4.052463885540992, 2.6094616395350902, 10.607575098859682 ], [ -2.146299520880243, 9.298240155801235, 1.5237442640498426 ], [ 7.858945440880243, 0.2637439641987648, 8.997201255950156 ], [ 1.363060904626012, 2.195625281103624, 9.337645490863302 ], [ 4.349585015373988, 7.366358838896377, 1.1833000291366957 ], [ -0.7109897983221086, 8.512773415412449, 1.9537167314581696 ], [ 6.423635718322109, 1.0492107045875514, 8.567228788541831 ], [ -1.4630102989158715, 7.656913393894645, 5.37495916103417 ], [ 7.175656218915873, 1.905070726105355, 5.145986358965829 ], [ -2.1891835742519916, 7.653032916823248, 2.0560500675075652 ], [ 7.9018294942519915, 1.9089512031767522, 8.464895452492433 ], [ 2.1350935173508696, 6.526385770611487, -1.5140165960933778 ], [ 3.5775524026491308, 3.035598349388513, 12.034962116093379 ], [ 2.744936932678128, 1.2572002929141177, 8.885576148560055 ], [ 2.967708987321873, 8.304783827085883, 1.635369371439944 ], [ 1.6016863117191256, 1.7402395787686646, 7.743096366346071 ], [ 4.110959608280874, 7.821744541231336, 2.777849153653926 ], [ -0.8653650024750352, 6.728010236917384, 6.629411940344351 ], [ 6.578010922475036, 2.833973883082617, 3.8915335796556474 ], [ -0.731009424589521, 2.691963982140628, 6.378296396332441 ], [ 6.44365534458952, 6.870020137859373, 4.142649123667558 ], [ -1.5303145385336485, 8.078707079035366, 0.5729750246753726 ], [ 7.242960458533649, 1.4832770409646343, 9.947970495324627 ], [ 1.1952529913927437, 0.5746706715309632, 8.909100171686648 ], [ 4.517392928607257, 8.987313448469038, 1.6118453483133512 ], [ -0.2850464457164681, 4.689530896539247, 9.64758019004941 ], [ 5.9976923657164685, 4.872453223460753, 0.8733653299505906 ], [ 0.8681452493419117, 5.583474368737833, 2.5894118279304608 ], [ 4.844500670658089, 3.978509751262167, 7.931533692069538 ], [ 4.983361465973893, 1.0137687906598585, 1.8655482148937002 ], [ 0.7292844540261073, 8.548215329340142, 8.655397305106298 ], [ 1.3759796377155773, 1.2353560320119072, 4.954595970454242 ], [ 4.336666282284423, 8.326628087988095, 5.566349549545757 ], [ 0.9305859563728237, 2.2995404193212825, 0.1724403202408754 ], [ 4.782059963627177, 7.262443700678717, 10.348505199759124 ], [ -0.3378186112581817, 8.48936462804077, -1.3039897313624988 ], [ 5.853149641258182, 0.9931993319592308, -1.6138111486375015 ], [ 1.7377366017517997, 1.4443086894290482, 8.732434905141714 ], [ 3.9749093182481996, 8.117675430570953, 1.788510614858287 ], [ -1.65309331751933, 8.387517512996022, 1.545954006335335 ], [ 7.36573923751933, 1.1744666070039798, 8.974991513664664 ], [ 4.59510796, 0.027754320000000002, 5.591908954999999 ], [ -1.626019245689359, 6.801823654562085, 5.932299013264245 ], [ 7.33866516568936, 2.7601604654379157, 4.588646506735753 ], [ 2.025166683044072, 5.357417360445341, 6.69165405097567 ], [ 3.6874792369559284, 4.20456675955466, 3.829291469024329 ], [ 0.5823003155610832, 6.42423775922309, 3.750430947587968 ], [ 5.130345604438918, 3.13774636077691, 6.77051457241203 ], [ 0.10944774533549921, 0.8752242417141932, 4.268702798543765 ], [ 5.603198174664501, 8.686759878285809, 6.252242721456235 ], [ 1.112558172161922, 2.1613014025656265, 6.06827402080296 ], [ 4.60008774783808, 7.400682717434374, 4.452671499197039 ], [ 1.0142811229316848, 1.6264603695193933, 1.5090515356324286 ], [ 4.698364797068315, 7.935523750480607, 9.011893984367571 ], [ 3.7659183983164004, 1.4864870784513937, 1.0810736242064414 ], [ 1.9467275216836, 8.075497041548607, 9.439871895793557 ], [ 4.430572897080331, 0.41877600663058645, 8.852298970479382 ], [ 1.2820730229196695, 9.143208113369415, 1.668646549520616 ], [ 2.2875771589948006, 1.8709480207405333, 3.9421650558665142 ], [ 3.4250687610051997, 7.691036099259468, 6.578780464133486 ], [ 2.2797182591566707, 5.745991983382782, 2.077261613366516 ], [ 3.4329276608433297, 3.8159921366172194, 8.443683906633483 ], [ -0.08535152324917843, 5.888975544634126, 1.506040907006954 ], [ 5.797997443249179, 3.6730085753658743, 9.014904612993044 ], [ -1.1343739800117119, 5.048370700932747, 8.492430363935021 ], [ 6.847019900011712, 4.513613419067254, 2.0285151560649792 ], [ 0.8281936063994603, 4.0999576152297985, 2.950704900900414 ], [ 4.884452313600541, 5.4620265047702015, 7.570240619099586 ], [ 6.217289817858381, 1.141641633333979, 1.0991691079834789 ], [ -0.5046438978583797, 8.420342486666021, 9.42177641201652 ], [ -0.13106751271762573, 3.228336684815274, 9.795558091185274 ], [ 5.843713432717627, 6.3336474351847265, 0.7253874288147251 ], [ 4.5758422105728425, 4.318568070415122, 1.164359194454238 ], [ 1.136803709427159, 5.243416049584878, 9.356586325545761 ], [ 1.429349878037496, 1.503323479889007, 12.485102291237856 ], [ 4.283296041962504, 8.058660640110993, -1.9641567712378574 ], [ 4.975529537108542, 2.0094914749865977, 3.0204206572492787 ], [ 0.7371163828914575, 7.552492645013403, 7.500524862750719 ], [ 6.458247683262755, 4.2093518362614155, -0.3489994082142711 ], [ -0.7456017632627554, 5.352632283738585, 10.86994492821427 ], [ 1.3421011075235296, 6.609088469932533, -0.9419289662840844 ], [ 4.370544812476472, 2.952895650067468, 11.462874486284083 ], [ 2.066568916657445, -0.014551220988161605, 5.406131457776659 ], [ 7.123647003342556, 0.07005986098816161, 5.777686452223341 ], [ -0.39713088128384, 2.9266697544761855, 0.04223532763280069 ], [ 6.10977680128384, 6.635314365523816, 10.478710192367199 ], [ 2.01711334929149, 3.397137096715821, 0.2771909725031514 ], [ 3.6955325707085107, 6.164847023284179, 10.243754547496849 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]
[ "Na", "Na", "Na", "U", "U", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "N", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-12 15:22:30
[ 0.2916666666666667, 0.09375, 0.03125, 0.4583333333333333, 0.10416666666666667, 0.020833333333333332 ]
[ [ 0.74544987, -0.0590564, 0.40301387 ], [ -0.05905639, 1.20387758, -0.08673092 ], [ 0.40301385, -0.08673092, 0.27375921 ] ]
-552.190619
[ 0, 0, 0, 0.021, 0.021, 0, 0, 0.001, 0.001, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.002, 0.002, 0, 0, 0, 0, 0, 0, 0, 0, 0.001, 0.001, 0, 0, 0.002, 0.002, 0.013, 0.013, 0.002, 0.002, 0.007, 0.007, 0.006, 0.006, 1.873, 1.873, -0.001, -0.001, 0.009, 0.009, 1.787, -0.001, -0.001, -0.014, -0.014, -0.177, -0.177, -0.069, -0.069, -0.017, -0.017, -0.025, -0.025, 0, 0, 0.004, 0.004, -0.021, -0.021, -0.099, -0.099, -0.195, -0.195, -0.018, -0.018, -0.013, -0.013, 0.009, 0.009, -0.002, -0.002, -0.012, -0.012, -0.067, -0.067, -0.003, -0.003, -0.026, -0.026, -0.05, -0.05, -0.122, -0.122, -0.053, -0.053, -0.019, -0.019 ]
[ [ -0.00148146, -0.01521419, -0.00259476 ], [ 0.00148146, 0.01521419, 0.00259476 ], [ 0, 0, 0 ], [ 0.02425175, -0.00620102, 0.00216914 ], [ -0.02425175, 0.00620102, -0.00216914 ], [ -0.01123172, 0.00807645, -0.00193067 ], [ 0.01123172, -0.00807645, 0.00193067 ], [ -0.02405677, -0.1160425, -0.05664373 ], [ 0.02405677, 0.1160425, 0.05664373 ], [ -0.00477129, -0.01304192, -0.02601598 ], [ 0.00477129, 0.01304192, 0.02601598 ], [ 0.01847062, 0.0059787, -0.03006181 ], [ -0.01847062, -0.0059787, 0.03006181 ], [ -0.00173939, 0.01553448, -0.03759164 ], [ 0.00173939, -0.01553448, 0.03759164 ], [ -0.002686, -0.00713831, -0.00832154 ], [ 0.002686, 0.00713831, 0.00832154 ], [ 0.02925061, 0.02386636, 0.02718882 ], [ -0.02925061, -0.02386636, -0.02718882 ], [ -0.10817636, 0.09211145, -0.029309 ], [ 0.10817636, -0.09211145, 0.029309 ], [ -0.00325159, 0.00188252, -0.01071793 ], [ 0.00325159, -0.00188252, 0.01071793 ], [ 0.01744838, -0.00352422, -0.03263029 ], [ -0.01744838, 0.00352422, 0.03263029 ], [ -0.00291603, 0.00626871, -0.00462665 ], [ 0.00291603, -0.00626871, 0.00462665 ], [ -0.01187171, -0.00884307, 0.00654085 ], [ 0.01187171, 0.00884307, -0.00654085 ], [ -0.02985442, -0.0361579, 0.00389472 ], [ 0.02985442, 0.0361579, -0.00389472 ], [ 0.01477354, 0.02096799, -0.02559805 ], [ -0.01477354, -0.02096799, 0.02559805 ], [ -0.02459276, 0.00602586, 0.01214384 ], [ 0.02459276, -0.00602586, -0.01214384 ], [ 0.13922191, -0.16074881, -0.03663445 ], [ -0.13922191, 0.16074881, 0.03663445 ], [ 0.02205502, -0.02103756, -0.00485493 ], [ -0.02205502, 0.02103756, 0.00485493 ], [ 0.06615148, 0.07269793, -0.03804001 ], [ -0.06615148, -0.07269793, 0.03804001 ], [ -0.05193843, -0.08866596, -0.09413129 ], [ 0.05193843, 0.08866596, 0.09413129 ], [ 0.06562127, -0.01947694, -0.01143745 ], [ -0.06562127, 0.01947694, 0.01143745 ], [ 0.02285393, 0.00160841, -0.03156835 ], [ -0.02285393, -0.00160841, 0.03156835 ], [ 0.01955914, -0.0068325, -0.02276797 ], [ -0.01955914, 0.0068325, 0.02276797 ], [ 0, 0, 0 ], [ 0.00083259, 0.01163156, -0.00715481 ], [ -0.00083259, -0.01163156, 0.00715481 ], [ -0.04445107, -0.02717287, 0.01935976 ], [ 0.04445107, 0.02717287, -0.01935976 ], [ -0.04201836, 0.11305101, 0.02911612 ], [ 0.04201836, -0.11305101, -0.02911612 ], [ 0.02724304, -0.08074882, 0.04613138 ], [ -0.02724304, 0.08074882, -0.04613138 ], [ 0.01664106, -0.03614442, -0.01254987 ], [ -0.01664106, 0.03614442, 0.01254987 ], [ -0.01967487, -0.03500607, 0.04412164 ], [ 0.01967487, 0.03500607, -0.04412164 ], [ -0.02115382, -0.00653176, -0.0040363 ], [ 0.02115382, 0.00653176, 0.0040363 ], [ -0.01142922, 0.02315197, -0.02602074 ], [ 0.01142922, -0.02315197, 0.02602074 ], [ -0.00309435, -0.02273417, 0.03961754 ], [ 0.00309435, 0.02273417, -0.03961754 ], [ -0.12415632, 0.0052926, -0.00995442 ], [ 0.12415632, -0.0052926, 0.00995442 ], [ -0.10048514, 0.06524617, -0.0699402 ], [ 0.10048514, -0.06524617, 0.0699402 ], [ -0.01737576, -0.02882363, -0.01350523 ], [ 0.01737576, 0.02882363, 0.01350523 ], [ -0.0182977, 0.10341405, -0.03378189 ], [ 0.0182977, -0.10341405, 0.03378189 ], [ 0.007099, -0.04353297, 0.00204001 ], [ -0.007099, 0.04353297, -0.00204001 ], [ -0.02556565, -0.02573642, 0.01658181 ], [ 0.02556565, 0.02573642, -0.01658181 ], [ 0.0246196, 0.02682454, -0.01079626 ], [ -0.0246196, -0.02682454, 0.01079626 ], [ -0.03420323, 0.03413431, 0.06680685 ], [ 0.03420323, -0.03413431, -0.06680685 ], [ 0.01534333, 0.03022172, -0.00295694 ], [ -0.01534333, -0.03022172, 0.00295694 ], [ 0.02405352, 0.02243979, 0.00319054 ], [ -0.02405352, -0.02243979, -0.00319054 ], [ 0.04591941, 0.0526464, -0.00048323 ], [ -0.04591941, -0.0526464, 0.00048323 ], [ 0.09880388, -0.07391385, 0.01477221 ], [ -0.09880388, 0.07391385, -0.01477221 ], [ 0.03151103, -0.05852647, -0.07237724 ], [ -0.03151103, 0.05852647, 0.07237724 ], [ 0.00216367, -0.02259625, 0.0145555 ], [ -0.00216367, 0.02259625, -0.0145555 ] ]
3.679
-0.658827
pbe
true
326bd756439a2b100109fcfc0b3015a9_2_Na3U2H28S10N9O44
[ "In", "Na", "O", "S", "Si", "Ti" ]
246
A48B14C9D4E4F3
In4Na14O48S3Si9Ti4
In12 Na42 O144 S9 Si27 Ti12
6
[ 1, 1, 1 ]
3
[ [ 18.26180734, -0.00306328, 0.02749946 ], [ -4.56677515, 7.90222583, -0.0033326 ], [ 0.03674577, 0.01108952, 22.26923138 ] ]
mp-2714631
[ [ 14.958514350842943, 0.1038016421965301, 5.733942525356079 ], [ 1.5977678674911329, 2.7978036920202234, 5.688651990861653 ], [ 10.94605465546731, 2.9349076729274826, 5.668307902609478 ], [ 15.360329549728041, 4.958916384652815, 5.5446030503123325 ], [ 6.19551565593877, 5.021085138348551, 5.570730017997609 ], [ 3.0074683893434533, 4.973557363007405, 16.776274831145834 ], [ 16.576853277044375, 2.8170564354129914, 16.549928366381366 ], [ 7.4480204443536335, 2.922368951818571, 16.598024142830337 ], [ 3.446075118529592, 0.1011385688083042, 16.697755456118312 ], [ 12.463450255745437, 0.04098559478363149, 16.723816296817425 ], [ 1.2426795580320011, 2.5491628692527746, 12.951508073028675 ], [ 10.43932740513629, 2.5745384726425042, 12.949774222871904 ], [ 1.665643564098702, 7.81076685656469, 13.10345762693447 ], [ 10.81163536251137, 7.694461389591509, 12.985425717486102 ], [ -1.7645578830090962, 7.710008189491604, 1.7965565426924115 ], [ 7.44396024961697, 7.691510204219684, 1.7492949085488299 ], [ 2.946569474019686, 5.462022780483518, 1.8167594268926666 ], [ 12.151294140167481, 5.434887221670326, 1.9871869454918758 ], [ 5.702279477606283, 5.333653390116497, 20.380069976883547 ], [ 14.813812059310125, 5.3315169523195, 20.580858650084064 ], [ 6.239590319242168, 0.2393966798626363, 20.207154622053007 ], [ 15.377568266464316, 0.2257396539234268, 20.25872796349997 ], [ 1.8436738399972015, 2.363504142868364, 20.27326037459854 ], [ 10.926875346172098, 2.2684959802006475, 20.313572133982927 ], [ 7.492383413635639, 2.288861612238949, 9.522845039620353 ], [ 16.57619510200321, 2.222162262018104, 9.366129227325791 ], [ 2.8348393155446088, 0.4029195649170699, 9.252795768366822 ], [ 12.109950842573795, 0.4055018083327877, 9.292930117210789 ], [ 3.327376728533334, 5.283721323120925, 9.215626045648738 ], [ 12.46132985091377, 5.245717832448024, 9.337798614779867 ], [ 13.717454194359139, 7.832077666430902, 11.215666939987221 ], [ 9.221630325341938, 0.090975624100725, 11.27909446126108 ], [ 0.07645801274521961, -0.0025810162718475998, 0.09736656971627741 ], [ 9.220347195290874, 0.0404846753825824, 22.251035907356385 ], [ 4.512726463443329, 2.6683021909658478, 18.42160419267506 ], [ 13.543827959416756, 2.6408525952402204, 18.428586966685057 ], [ 4.510964089751626, 2.45358425303731, 7.432925506517713 ], [ 13.675401064437619, 2.5623794766175236, 7.416288505053581 ], [ -0.12160978074787489, 5.158113810144255, 3.730733157035717 ], [ 9.13594933357222, 5.168914507230297, 3.717017946393255 ], [ -0.07538127955499138, 5.308348799727549, 14.820997969508683 ], [ 9.057233128404933, 5.230184922776662, 14.815135287746525 ], [ 18.181590312849263, 0.08973851076906068, 14.390922276185767 ], [ 9.269945011484833, 0.1414458915380207, 14.619220123737867 ], [ 0.15952023051483252, 0.0383182118510312, 3.46905916002599 ], [ 4.696765647317919, 7.790697209878203, 3.3235271695841515 ], [ 13.651269991176285, 2.5354970401738335, 15.123486418945568 ], [ 4.400952003445881, 2.7607725876223403, 4.096146498475317 ], [ -0.018471778783747894, 5.309042617811482, 0.43816995575543105 ], [ 9.130064328975728, 5.251053246786082, 0.4433005181586902 ], [ -0.012258904397327523, 5.267609743450162, 11.57598887558067 ], [ 9.344686577518445, 5.223959004625393, 11.711252728517573 ], [ 0.18117074496441904, 5.315805106624993, 6.846051483881166 ], [ 9.291280481138614, 5.42178030896601, 17.95407173918093 ], [ 0.0004252344964655024, 0.0937108077153119, 7.8139955056668775 ], [ 9.128580160662878, 0.037581651262957, 7.851986662250457 ], [ 13.738490998009313, 7.87685393988587, 18.953029955946327 ], [ 4.669833094291228, 7.852098359999968, 18.930322892581504 ], [ 4.664051717908871, 2.5723467841729732, 15.180863038747558 ], [ 13.687803136008437, 2.7365988450516707, 4.071128934316902 ], [ 4.491576804338601, 2.665406134104851, 21.976361409534245 ], [ 13.541355627767143, 2.6803772561520907, 21.949859979288085 ], [ 4.539593004465723, 2.4748590429330886, 10.800201980806051 ], [ 13.644077118883452, 2.602252637116094, 10.907914257790816 ], [ 9.251049313454216, 5.371944171173928, 7.030766871181593 ], [ 0.14675640533229287, 5.3143596691522825, 18.08854348212106 ], [ 2.809401281971943, 0.026523419264775097, 5.6080383573917745 ], [ 7.278770621291206, 7.872145553043395, 5.609247023841165 ], [ 3.258258801605176, 5.61238094218266, 5.560961031765417 ], [ 12.390094978465907, 5.622201726348491, 5.590734582243343 ], [ -1.3334181472735136, 2.3521060198800408, 5.611235562089711 ], [ 1.332998630630167, 2.3207900022495775, 16.699185484755226 ], [ 10.577289885905339, 2.4203733002632717, 16.787395403511365 ], [ 5.959881325343912, 5.5779465913731645, 16.764484120356574 ], [ 6.51711956934698, 0.0107163896682877, 16.715902684697227 ], [ 15.611716420577455, 0.09133727119999549, 16.732510875757644 ], [ 7.374212925595458, 2.633563195609708, 12.97267283074999 ], [ 16.40602257159109, 2.7076352076062435, 13.034053016426457 ], [ 3.149579457379819, 0.1877485772590366, 12.998748033547212 ], [ 12.295878185191983, 0.18810894072985318, 12.989633319238841 ], [ 12.474565270828974, 4.994586433786007, 12.987329530059263 ], [ 5.97251106758038, 4.944805667935129, 1.8969450755236146 ], [ 15.095527860224802, 5.044346141889688, 1.8474118898892624 ], [ 1.7381914226984783, 2.6378218249376264, 1.8552505451521566 ], [ 10.834853061544647, 2.6075144211162313, 1.8891435156917473 ], [ 2.728457723868825, 5.288854043297801, 20.467742304918193 ], [ 11.748573396661468, 5.279019665127395, 20.395095019650803 ], [ -1.2867272718138416, 7.5948480414188415, 20.402579312557897 ], [ 7.886044910719521, 7.5453283896673335, 20.43047207504034 ], [ 1.3086564212210432, 7.508300465014476, 9.258248695221788 ], [ 10.49239078142435, 7.620980550442134, 9.360476583484925 ], [ 1.3422501554232464, 3.0303491604231025, 9.281114334522707 ], [ 10.49037635863141, 2.9589667533492228, 9.27122818272174 ], [ 7.711352477832725, 2.2843340384187525, 5.520909455466727 ], [ 15.01102316841411, 5.525250575918477, 16.69578637854903 ], [ 3.2036373453015137, 5.032907577268711, 12.946366028882704 ], [ 5.93597917452016, 0.33067437356328666, 1.8725859278112769 ], [ 15.08904500560867, 0.2445660512503967, 1.828277592716961 ], [ -1.3022115092665791, 3.0070886545844537, 20.47573273434593 ], [ 7.864779560289617, 3.0436633922989356, 20.43876081778642 ], [ -2.533176672134566, 5.2668298876139605, 9.24236638201674 ], [ 6.498100286747617, 5.244092375227487, 9.335300067717354 ], [ 1.9811611439911103, 0.4739788892553489, 6.94140284474731 ], [ 10.983786127216732, 0.3096675188500048, 6.9505147202010225 ], [ 4.007161777046785, 6.122856423108494, 6.9015565732977695 ], [ 13.025816630957381, 6.230124567670479, 6.965255181886549 ], [ 7.88639511619261, 1.603720140835931, 6.840041345746612 ], [ 17.030094967772147, 1.5458632556940421, 7.046796885556977 ], [ 1.2299576698471797, 1.4710643049034908, 18.107967683258064 ], [ 10.478617911918336, 1.5034868418796965, 18.14019341054631 ], [ 5.310246418146837, 6.037435489632387, 18.19040285255692 ], [ 14.52977025217383, 6.01644821257468, 18.0439094381399 ], [ 7.341217763604915, 0.2232967726645757, 18.117733204715254 ], [ 16.42511881005694, 0.41073141796912993, 18.115415900890305 ], [ 3.0058213355895704, 7.793052170953065, 15.442351269506409 ], [ 12.042587934513858, 7.803647660336871, 15.459732619998302 ], [ 0.6809251759090669, 1.4411404871912012, 15.468448036675854 ], [ 9.819887435529145, 1.6519333501228473, 15.515845853991452 ], [ -3.5991775342228807, 6.445805285510454, 15.595248268827303 ], [ 5.616912847453935, 6.726645960704918, 15.61981365242962 ], [ 3.5860306147524152, 6.542658927391636, 4.258950369889472 ], [ 12.806157179789873, 6.583880514557985, 4.2943451713849905 ], [ -0.5084963074057408, 1.491353627961339, 4.446394825291131 ], [ 8.324321914274249, 1.51277819523056, 4.424722873196746 ], [ -2.799203256852329, 7.668695226816733, 4.328068286020092 ], [ 6.19000317793624, 7.721867785096116, 4.327429900329434 ], [ 6.505847909301105, 2.9322557798075013, 14.296904289064779 ], [ 15.399705218007355, 2.8419655812009763, 14.326159870488071 ], [ 4.0100114742198265, 0.7833143924360892, 14.251316346097457 ], [ 13.07145470186542, 1.0156825043886148, 14.236505066271206 ], [ 3.4201527138615355, 4.181403170896724, 14.131431772062541 ], [ 12.780054107758257, 3.8524223508415316, 14.138019291019583 ], [ 5.564579426756516, 3.9779682983487237, 3.1720666688685135 ], [ 14.93627126390991, 4.1462800907484665, 3.1757644074760183 ], [ 5.306093477279525, 1.0620921797058278, 2.979439166457041 ], [ 14.45138121725472, 0.8509880829272313, 3.015434493018479 ], [ 2.8695045625361035, 2.898092186734696, 3.0918909277397124 ], [ 11.789282220441919, 3.0128050758443634, 3.144018553596121 ], [ 2.6048181413679545, 2.1835431121183837, 0.5497382971157598 ], [ 11.696215654230768, 2.1042122346540655, 0.5755408013001856 ], [ 5.247626614576014, 4.389920894882558, 0.5595226615591574 ], [ 14.348024647968261, 4.4013562722793855, 0.5206420626170258 ], [ 5.767125078960081, 1.048538905552212, 0.5818730364532407 ], [ 14.823303504077257, 1.0327495784751408, 0.6043297813385926 ], [ 3.176761933367825, 1.174106138060054, 11.675498654425384 ], [ 12.32401726488219, 1.1318786738745623, 11.660054749139556 ], [ 3.751759023356312, 4.415983321489087, 11.717667176943385 ], [ 13.081863580969621, 4.512781291240562, 11.568188810739898 ], [ 6.445745236209507, 2.2768392554002332, 11.649045376269557 ], [ 15.588560130069483, 2.344959103294019, 11.68897938548099 ], [ 1.6499843658435778, 5.367593009599689, 21.75418479049759 ], [ 10.774292238685934, 5.3851770414324145, 21.739994482892627 ], [ -0.7331326358006919, 3.7635031272288137, 21.624581437537895 ], [ 8.394642815218052, 3.7572448888694323, 21.64071159167643 ], [ -0.8623264535604197, 6.6159942890911605, 21.692741576355836 ], [ 8.240681155417679, 6.606295819967715, 21.764375096586686 ], [ 0.9158874999013215, 6.611221798261147, 10.584901606350206 ], [ 10.05157012248435, 6.6157052383565755, 10.613145100045791 ], [ 0.7103085691883142, 3.8117682534349924, 10.598170690986763 ], [ 9.885072408674834, 3.8080778271756137, 10.55707640747931 ], [ -1.6770402965088753, 5.369946285828047, 10.451667484258367 ], [ 7.426095257258265, 5.358158889378551, 10.452578272061174 ], [ -1.730994192725571, 5.1622911085085335, 8.005906751441668 ], [ 7.1998695214454465, 5.056244766888555, 8.018807299942774 ], [ 0.6934069672502631, 6.703758513180088, 7.952459976885191 ], [ 9.776960541547565, 7.120201213582437, 7.964968580872555 ], [ 0.9582467216517521, 3.925032866603136, 7.935943352653248 ], [ 10.160813069776593, 3.7151747751586357, 7.853707162352983 ], [ -1.1096580732045778, 3.741281372910401, 19.198727599090216 ], [ 8.11304517837827, 3.790553039275512, 19.20215648404697 ], [ -0.7500642497549878, 6.9444716010326255, 19.011860244983552 ], [ 8.472751959870989, 6.7686542745042155, 19.103182069217315 ], [ 1.8959052592997383, 4.934511004035046, 19.110647049628728 ], [ 10.735336079888025, 5.134636279544943, 19.116248076762645 ], [ -3.356220967558752, 6.522644803768791, 9.255682635803067 ], [ 5.653427387204647, 6.480550924235336, 9.323367479908102 ], [ 2.9454120180123327, 7.608970455463381, 9.24949403815682 ], [ 12.14026873422281, 7.606101356246375, 9.396871661547685 ], [ 0.691155352330493, 1.5286551172480656, 9.320893593113947 ], [ 9.74102910341959, 1.4798491510632166, 9.353108657963675 ], [ -0.6261989487910534, 1.6896301549234343, 20.486985066748904 ], [ 8.54532257189989, 1.7118492811105996, 20.458194558750648 ], [ -2.932163332878669, 7.709087174847444, 20.477807040153948 ], [ 6.258460123595152, 7.7255342752060745, 20.475594687121667 ], [ 3.5398774461763454, 6.714650242413592, 20.539598912382573 ], [ 12.661775327963348, 6.644667382304522, 20.40515916092654 ], [ 8.324081535951956, 1.2772058164541717, 13.148051973646599 ], [ 17.387482702744204, 1.3560034298804198, 13.220702397887043 ], [ 1.5429171197726574, 0.05728378166963109, 13.274451146901786 ], [ 10.690150175683724, 0.0801192044727104, 13.289269464532923 ], [ 3.756839233058987, 6.397543845187235, 13.078306785602509 ], [ 12.96034612561103, 6.520371370933303, 13.273158870146451 ], [ 5.242926676202862, 6.463816553370806, 2.0721874095187753 ], [ 14.397761840079376, 6.544333851828606, 1.9959478870062328 ], [ 7.38746130034888, 0.076400758252943, 2.039850622210373 ], [ 16.543936414986668, 0.04202521975840239, 1.959036269672995 ], [ 0.8381643799924027, 1.3103194355907906, 2.1292481481600136 ], [ 9.87328075549601, 1.285177432654271, 2.1581481953798045 ], [ 5.535866536789049, 1.312834434944104, 16.69259203165272 ], [ 14.607416981218806, 1.383526157372417, 16.545302720591454 ], [ 2.9305418142047936, 2.5888435473239833, 16.510848888341854 ], [ 12.185306611047576, 2.5101542665991157, 16.48580130816985 ], [ 5.275981696481224, 4.129243171096673, 16.533030642718032 ], [ 14.463128819380357, 4.156762743681993, 16.558824176161995 ], [ 3.909675420777503, 4.070489192316862, 5.364716267037582 ], [ 13.018613595803956, 4.117679190582404, 5.5486188539346575 ], [ 6.245766604301337, 2.4848686067793966, 5.361470232721109 ], [ 15.332655174273254, 2.4764011255418197, 5.406600873265589 ], [ 3.730061065457333, 1.3576260485918852, 5.239405635511387 ], [ 12.84554082438179, 1.2206393529476947, 5.387403027307987 ], [ 3.7423547769941723, 4.00256679403656, 20.52585513783386 ], [ 12.696011359813442, 3.937305775339873, 20.395753154418635 ], [ 6.398130811915507, 2.848648655857292, 20.566106669364316 ], [ 15.491386217237707, 2.8191046053515585, 20.639749108912127 ], [ 4.0525761728507215, 1.137289326824979, 20.520006682397533 ], [ 13.235405353089815, 1.0970813486404383, 20.48176730331184 ], [ 5.179219597749271, 1.090384290562743, 9.235445692970279 ], [ 14.449436149699105, 1.2339604402447588, 9.453545880736225 ], [ 2.9920786560303454, 2.9843265659151847, 9.308889786894992 ], [ 12.12149570121335, 2.852802780610316, 9.323316301480332 ], [ 5.590769658104011, 4.0574789018626225, 9.432690093607485 ], [ 14.858065041888231, 4.075072017000751, 9.329037834110586 ], [ 0.9364188726507086, 4.063656210924279, 1.758735538785627 ], [ 9.965333680969227, 3.98475663380885, 1.6336065844948584 ], [ -1.525020225281358, 5.289978786601416, 1.6390585626906229 ], [ 7.582925242669882, 5.2279263671584575, 1.8041902971944404 ], [ 0.6799081389517525, 6.8838015432163555, 1.8113827247282777 ], [ 9.875267069526515, 6.774285711572716, 1.7368285913051558 ], [ -0.6682406437939038, 6.640403937313738, 12.735285215580433 ], [ 8.545617653336814, 6.678694786065998, 12.897946928671265 ], [ 1.6928406211153157, 5.155272626234665, 12.863298887114283 ], [ 10.798197307287335, 5.073658180502561, 12.930519109338809 ], [ -0.8095869805076389, 3.9819213023664863, 12.89121468861989 ], [ 8.388587446772775, 3.9188453357345105, 12.780967211808253 ], [ -0.9371119676358394, 6.5184860310276616, 5.702560119856771 ], [ 8.03745231395671, 6.421105096578209, 5.5753755509947664 ], [ 1.6353082123717535, 5.383876525661175, 5.629935728163406 ], [ 10.745664366874635, 5.535263774874168, 5.484490518074276 ], [ -0.6111145973730603, 3.839634646643401, 5.663096170747509 ], [ 8.370301201956078, 3.625569912867556, 5.530367313566661 ], [ 0.4699325994985495, 3.7262819517627244, 16.686182884439475 ], [ 9.755741782432432, 3.840729207262679, 16.878134114928866 ], [ -1.7497030238652431, 5.4307074565252345, 16.6876161675024 ], [ 7.612692661562022, 5.463603646083498, 16.825304251545415 ], [ 1.0490328830838196, 6.53512839660668, 16.586491557111476 ], [ 10.075076733450862, 6.6453695085782485, 16.79724618575305 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "S", "S", "S", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2022-06-30 04:14:49
[ 0.04878048780487805, 0.17073170731707318, 0.5853658536585366, 0.036585365853658534, 0.10975609756097561, 0.04878048780487805 ]
[ [ 5.24096311, 0.24464831, 0.7086227 ], [ 0.24464818, 5.52824369, -0.11996065 ], [ 0.70862278, -0.11996065, 6.34699863 ] ]
-1,633.576244
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.05763216, -0.00182388, 0.09034946 ], [ 0.0217163, -0.07916617, 0.10907278 ], [ -0.02316717, -0.02133815, 0.0606642 ], [ 0.02191426, 0.01438888, -0.09710357 ], [ -0.03701256, -0.04248481, 0.04071199 ], [ -0.02701772, 0.0891702, 0.04654685 ], [ -0.02245503, -0.00560916, -0.15120574 ], [ 0.04548945, 0.01180537, -0.14532497 ], [ -0.02681817, -0.04711987, 0.01681185 ], [ -0.07251188, 0.01037572, -0.04474851 ], [ -0.00459179, -0.01662815, -0.13776025 ], [ 0.11333621, -0.00464722, -0.04660332 ], [ -0.01570172, 0.04470817, 0.16682702 ], [ -0.03142725, 0.05333676, 0.044812 ], [ 0.04275726, 0.09726458, -0.10879771 ], [ -0.03356614, 0.00450863, -0.15918402 ], [ 0.04027508, -0.02054983, -0.00201931 ], [ 0.03023642, -0.04797766, 0.17524746 ], [ 0.10039447, -0.09952595, 0.2184851 ], [ -0.08471928, -0.01137338, 0.08688238 ], [ 0.0072429, 0.10359421, -0.06796777 ], [ -0.01858731, 0.12764197, -0.06594487 ], [ 0.04532057, 0.0368675, -0.04222451 ], [ 0.05894367, 0.00080445, 0.05297432 ], [ -0.0097396, -0.08481762, 0.08476496 ], [ 0.03948428, 0.09079549, 0.15914687 ], [ 0.0105326, 0.05041788, 0.00829265 ], [ 0.00285107, -0.0552592, -0.0667618 ], [ 0.1267072, -0.03918989, -0.08650456 ], [ 0.13883413, 0.04795655, -0.02168986 ], [ 0.07714204, -0.16151336, 0.06716467 ], [ 0.10998948, -0.15444782, 0.04607619 ], [ -0.07130964, 0.15256263, 0.0338087 ], [ -0.05862593, 0.10823249, 0.13475483 ], [ 0.01329541, 0.09744591, 0.06932813 ], [ -0.0439751, 0.11927015, 0.01727071 ], [ 0.00696814, -0.11936981, -0.15419908 ], [ 0.09249897, -0.01139342, 0.01712112 ], [ -0.10478843, -0.07520252, -0.14492352 ], [ -0.07702454, -0.06092745, -0.01565827 ], [ -0.10767835, -0.00231358, -0.06105403 ], [ -0.09843543, -0.03650943, -0.05610429 ], [ -0.06161312, 0.07439272, -0.0467535 ], [ -0.03895472, 0.04701467, 0.02433128 ], [ 0.04109069, -0.09373684, 0.04702412 ], [ -0.00485307, -0.01709633, -0.06634467 ], [ -0.03302252, -0.05388196, -0.00639517 ], [ -0.04504472, 0.11459397, 0.0320846 ], [ 0.03801227, 0.0700687, 0.01499676 ], [ 0.01949588, 0.07660684, 0.05268372 ], [ 0.08694954, -0.03436338, 0.00616587 ], [ 0.03533206, 0.03765475, -0.06123969 ], [ 0.03281582, -0.03122899, -0.03086399 ], [ 0.05518344, 0.11384547, -0.00697716 ], [ -0.03416932, 0.0715021, -0.08078658 ], [ -0.04503087, -0.03227317, -0.0500981 ], [ 0.11303723, -0.07091911, -0.05518054 ], [ 0.02763963, -0.05978373, -0.07867526 ], [ 0.05017379, -0.07290728, 0.27723566 ], [ -0.03490423, 0.06776447, 0.1880573 ], [ -0.0392755, 0.11278989, -0.16919126 ], [ -0.00328869, -0.02250277, -0.01430317 ], [ -0.03114906, -0.04040691, -0.04238027 ], [ 0.06373454, -0.05362452, -0.1903325 ], [ 0.05497303, 0.03312835, 0.01931668 ], [ 0.06148037, -0.00384895, 0.11674447 ], [ 0.02408749, -0.02176656, 0.01100368 ], [ -0.02403486, -0.01405991, 0.02297444 ], [ 0.00600877, 0.04224126, -0.0709633 ], [ 0.02130785, -0.00370718, 0.04259367 ], [ -0.00616218, 0.04621354, 0.01739422 ], [ -0.06745489, -0.04421725, 0.11311999 ], [ -0.01812204, 0.03507457, 0.00809709 ], [ 0.08058202, 0.14208345, 0.05144683 ], [ 0.10198929, -0.02462198, 0.02923742 ], [ -0.03217038, 0.04253663, 0.07058426 ], [ 0.11238649, -0.07315554, -0.02533576 ], [ -0.05916951, -0.04823741, 0.05441261 ], [ -0.02311065, 0.06116036, 0.00014184 ], [ -0.02190139, -0.0583515, 0.02430001 ], [ -0.0212692, -0.01798218, -0.08091934 ], [ -0.00233293, 0.03162849, 0.02349275 ], [ -0.08615792, -0.0019592, 0.0225901 ], [ -0.02492452, -0.00171091, 0.00205214 ], [ 0.01886947, -0.02203414, 0.00901061 ], [ 0.00678563, 0.06833414, 0.03131107 ], [ 0.07151556, 0.00305379, 0.0457728 ], [ -0.06680523, 0.00684807, -0.0355093 ], [ -0.0523289, 0.00374831, 0.00237276 ], [ 0.06132628, 0.03790992, -0.0802926 ], [ 0.03007248, -0.05615435, -0.04708852 ], [ -0.06588327, -0.09338802, -0.12158857 ], [ -0.01622332, 0.02036139, -0.11747953 ], [ -0.09010188, -0.31714623, 0.02354588 ], [ -0.24668117, -0.13538651, 0.76084963 ], [ -0.07631864, 0.78135154, 0.11017606 ], [ 0.37044087, -0.1632251, -0.08869501 ], [ 0.1816431, -0.21640947, 0.16645048 ], [ -0.17755552, 0.50394484, -0.16478564 ], [ 0.16194797, -0.30510457, 0.09971083 ], [ -0.42806095, 0.44090631, -0.41576352 ], [ 0.20919017, 0.08725087, -0.49790676 ], [ -0.06920438, -0.03513271, -0.03740106 ], [ 0.0188054, 0.01905685, 0.07852556 ], [ -0.03137743, 0.05800795, 0.12268358 ], [ -0.04467325, 0.04150237, 0.00822853 ], [ 0.06748133, 0.09769326, 0.04553734 ], [ 0.03544139, 0.09661357, 0.16993062 ], [ 0.02363127, 0.07608459, -0.02228573 ], [ -0.10328519, -0.01879174, -0.08354614 ], [ 0.09843894, -0.01495215, 0.06750305 ], [ 0.19085731, -0.03338445, -0.24058006 ], [ -0.0166174, -0.07786818, -0.06741235 ], [ 0.0310345, -0.0744643, -0.00247736 ], [ -0.10226497, 0.13010115, -0.02380304 ], [ 0.04862441, 0.08935384, -0.05601944 ], [ 0.0645746, -0.1342304, 0.00212492 ], [ 0.08873356, -0.00248997, -0.03050437 ], [ -0.29982009, 0.19927139, -0.22287997 ], [ -0.13372175, 0.02301582, 0.17102604 ], [ 0.10624326, -0.12886591, -0.00238861 ], [ 0.0713845, -0.1153535, -0.01546728 ], [ -0.04935895, -0.14876043, 0.19863969 ], [ -0.17390925, -0.10701219, 0.16259662 ], [ 0.05283405, 0.10687081, 0.00664293 ], [ -0.03286733, 0.12196265, 0.13696853 ], [ -0.0784608, -0.08916013, 0.11459673 ], [ 0.11741814, -0.12576518, 0.07551011 ], [ 0.01992174, 0.15429652, -0.00947513 ], [ 0.01059418, 0.06247009, -0.05162233 ], [ 0.11266785, -0.15184685, 0.1181292 ], [ 0.03881504, 0.02639222, -0.10455966 ], [ -0.10070408, 0.08285051, 0.05346085 ], [ -0.1280932, 0.0549285, 0.03614029 ], [ -0.02390776, 0.16214331, 0.01750404 ], [ 0.05937666, 0.06654554, -0.01324166 ], [ 0.0973894, -0.0993301, -0.11571708 ], [ 0.11091077, -0.08645979, -0.02553038 ], [ 0.03974301, 0.12145767, -0.05212529 ], [ 0.08537424, 0.0341516, 0.01207417 ], [ 0.01197409, -0.13173639, -0.08478276 ], [ -0.04529584, -0.09091453, 0.03884715 ], [ -0.09250304, -0.02825749, -0.16130105 ], [ -0.08035491, -0.04142348, -0.21255616 ], [ 0.04167037, 0.03875219, 0.05524986 ], [ 0.12941386, 0.03902107, -0.00508525 ], [ -0.03723464, -0.13344034, -0.2600986 ], [ -0.02968707, -0.0409326, -0.16098234 ], [ -0.14233168, 0.02545226, 0.02147721 ], [ -0.04496715, 0.1062, -0.02390888 ], [ 0.0094222, -0.09472461, -0.01977884 ], [ -0.03437901, -0.0933329, -0.0093821 ], [ -0.10824565, 0.00376505, 0.00059566 ], [ -0.16742821, 0.16215701, -0.05458524 ], [ 0.16083633, 0.06420396, -0.11830725 ], [ 0.10060854, 0.09191542, -0.02114775 ], [ -0.12249435, -0.04828714, 0.04017396 ], [ -0.06974713, 0.00721599, 0.03979336 ], [ 0.07784502, 0.1126942, 0.05440514 ], [ 0.08349668, 0.13175422, -0.06704663 ], [ 0.29116958, -0.24218575, 0.20974709 ], [ 0.11132191, -0.19154305, 0.1366326 ], [ 0.06574743, 0.05460738, 0.01516613 ], [ -0.15384749, 0.11644457, 0.24272879 ], [ 0.16337276, -0.01797271, 0.11999364 ], [ 0.12284873, -0.07631668, 0.04251773 ], [ -0.02769515, -0.09034517, 0.07321936 ], [ -0.12297644, -0.05313954, -0.03761741 ], [ 0.07575714, -0.19555888, 0.20267126 ], [ 0.06121395, 0.06032897, -0.124908 ], [ -0.02641546, -0.04188486, -0.14187631 ], [ -0.04873177, -0.04236321, -0.02026844 ], [ -0.02518758, 0.11966228, -0.08131366 ], [ -0.06082789, 0.14627053, -0.00554145 ], [ 0.18398265, -0.25012046, 0.12693288 ], [ -0.00502266, 0.00263903, 0.21977946 ], [ -0.02774771, 0.07302625, 0.05792644 ], [ -0.06876003, 0.05489903, 0.07110956 ], [ 0.02711032, 0.05613988, 0.12431184 ], [ 0.01123256, 0.0185248, 0.01007975 ], [ 0.16040341, -0.26642175, 0.15480902 ], [ -0.03740145, 0.14986253, 0.06766236 ], [ 0.00808341, 0.00074947, -0.00684698 ], [ -0.01491123, -0.00000376, 0.07318772 ], [ 0.00561413, -0.07341419, 0.0077566 ], [ 0.06394656, 0.01608113, 0.05973533 ], [ 0.01807652, 0.04343253, -0.05324624 ], [ 0.05571974, 0.01322844, -0.0474319 ], [ 0.05824713, -0.02223977, 0.03624684 ], [ 0.04598414, -0.05803862, 0.03862607 ], [ -0.1047718, -0.38531024, -0.09105433 ], [ -0.0217747, 0.02047277, 0.04204635 ], [ 0.03230599, -0.03486845, -0.06653013 ], [ 0.02561499, 0.0673598, -0.03386051 ], [ -0.22735723, -0.01254375, -0.08470628 ], [ -0.08609887, 0.06290491, -0.07919737 ], [ -0.03350456, 0.05203697, 0.01478917 ], [ 0.0190612, 0.0355165, 0.02713883 ], [ -0.06166061, 0.08964776, 0.05770136 ], [ -0.10045347, 0.05240157, 0.07437505 ], [ 0.07288261, 0.00800222, 0.00558513 ], [ 0.05186028, 0.05990345, -0.09952584 ], [ -0.11028381, -0.10326152, 0.00168486 ], [ 0.00023643, 0.01267571, 0.05360593 ], [ -0.02154038, -0.06418155, 0.09933311 ], [ 0.0326415, -0.01847211, 0.11518634 ], [ 0.00021606, 0.0450553, 0.13527818 ], [ 0.00935707, -0.05716042, 0.08608013 ], [ 0.04766784, 0.01000356, -0.00612735 ], [ -0.02923417, 0.00688471, 0.03690236 ], [ -0.0327773, -0.11320889, -0.09816539 ], [ -0.00895981, -0.05753291, -0.00493751 ], [ -0.10942687, -0.07256437, -0.160119 ], [ 0.06571204, -0.07665381, -0.06383602 ], [ -0.03603788, 0.11464355, -0.16959602 ], [ -0.08557213, 0.03981399, -0.07651455 ], [ -0.04086768, 0.08209172, 0.04661143 ], [ -0.12457641, 0.05879691, -0.0617873 ], [ 0.06718402, -0.07482832, -0.0184653 ], [ 0.08376338, -0.03744241, -0.16287602 ], [ -0.12390999, -0.1704802, 0.01747242 ], [ -0.04650814, -0.11510833, -0.13360525 ], [ 0.01027942, -0.00010093, -0.01294442 ], [ -0.05780659, -0.01773781, 0.00708404 ], [ -0.03073209, -0.02215919, -0.05621594 ], [ -0.06540781, 0.04717124, -0.0296078 ], [ -0.10068982, -0.01480154, -0.00584919 ], [ 0.00089926, -0.00133689, 0.06782893 ], [ -0.07162549, -0.04032652, 0.00374693 ], [ -0.00053363, -0.0077368, -0.07586922 ], [ -0.00458337, -0.07260804, 0.0512625 ], [ 0.05868889, 0.02480139, -0.06070237 ], [ 0.04054127, -0.04312123, -0.03689564 ], [ -0.0783514, -0.05199263, -0.09056841 ], [ 0.00254702, -0.01768775, 0.04247875 ], [ -0.02874137, -0.04234612, -0.00953534 ], [ 0.03305198, -0.11718536, -0.00070052 ], [ -0.0504946, 0.03031661, 0.02816768 ], [ -0.0394607, 0.04474757, 0.03107117 ], [ 0.08107016, 0.12380231, -0.08138671 ], [ -0.00751747, -0.0184139, -0.01936031 ], [ -0.00789933, -0.02398828, 0.0267462 ], [ 0.13913152, 0.03489072, -0.16335614 ], [ -0.04214816, -0.0824509, 0.00405782 ], [ -0.01153722, -0.03547575, -0.00692207 ], [ -0.01920902, 0.08303648, -0.00633803 ] ]
0
4.050762
pbe
true
7d48500e4722bf4665bea92e0f29dd4f_1_Na42Ti12In12Si27S9O144
[ "Ba", "Hg" ]
2
AB
BaHg
Ba1 Hg1
2
[ 1, 1, 1 ]
3
[ [ 4.417719, 0, 0 ], [ -2.208861, 3.825788, 0 ], [ 0, 0, 4.722034 ] ]
oqmd-4139670
[ [ 2.2088600000000005, 1.27527, 3.54152 ], [ 1.1853372351697693e-15, 2.550520000000001, 1.1804999999999988 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}]
[ "Ba", "Hg" ]
2024-11-01 00:00:00
[ 0.5, 0.5 ]
[ [ 17.54612, -0.00001, 0 ], [ -0.00001, 17.54133, 0 ], [ 0, 0, 5.2846 ] ]
-3.02478
[ 0, 0 ]
[ [ 0, 0.000018, 0 ], [ 0, -0.000018, 0 ] ]
null
null
pbe
true
aa9671945bad64e2510f0f12c3e8459d_187_Ba1Hg1
[ "Ca", "F", "Na", "Nb", "O", "Si", "Zr" ]
60
A16B4C4D2E2FG
Ca4F2Na2NbO16Si4Zr
Ca8 F4 Na4 Nb2 O32 Si8 Zr2
7
[ 1, 1, 1 ]
3
[ [ 7.03975146, 0, -2.40758729 ], [ 0, 10.37053726, 0 ], [ -0.05342414, 0, 11.01512649 ] ]
mp-1210786
[ [ 2.1527344569564297, 1.7901793569130517, 8.958644461355679 ], [ 4.833592863043569, 6.975447986913053, -0.35110526135567754 ], [ 3.120708167018355, 3.398840918646126, 5.886240133150875 ], [ 3.865619152981645, 8.584109548646126, 2.7212990668491255 ], [ 3.8839233388150176, 4.572115488655013, 2.509708958669046 ], [ 3.102403981184983, 9.757384118655013, 6.0978302413309535 ], [ 4.910601052892442, 0.5848963310619206, 0.05966961171680163 ], [ 2.0757262671075574, 5.770164961061922, 8.547869588283199 ], [ 1.431612662486737, 0.5773664913681799, 1.1617594546468863 ], [ 5.554714657513263, 5.76263512136818, 7.445779745353114 ], [ 0.3599218589610938, 8.538699662324275, 3.9300488285340265 ], [ 6.626405461038906, 3.3534310323242735, 4.677490371465973 ], [ 0.33781885376576537, 4.728692763956926, 3.6221205645002787 ], [ 6.648508466234235, 9.913961393956924, 4.985418635499721 ], [ 1.214795990583396, 7.209925523245534, 0.8921775180925401 ], [ 5.771531329416604, 2.0246568932455338, 7.715361681907461 ], [ 3.933884915922648, 1.323530484323966, 3.4851667698008946 ], [ 3.0524424040773517, 6.508799114323967, 5.122372430199107 ], [ 1.4219278686474803, 3.84155770240031, 0.4359441646554451 ], [ 5.564399451352519, 9.02682633240031, 8.171595035344556 ], [ 0.8560787215585219, 1.3272770483198861, 4.4761369523472485 ], [ 6.130248598441478, 6.512545678319887, 4.131402247652751 ], [ 4.464421973471818, 3.8950139848768237, -0.7198964246142022 ], [ 2.5219053465281815, 9.080282614876824, 9.327435624614203 ], [ 0.4867665490408084, 2.8626019039436548, 4.874702778819001 ], [ 6.499560770959191, 8.047870533943655, 3.7328364211809992 ], [ 0.6240357387943098, 0.2574556394448368, 5.708292460574711 ], [ 6.36229158120569, 5.442724269444837, 2.8992467394252897 ], [ 4.864062149464343, 2.471882371778875, -1.4323661913440082 ], [ 2.122265170535657, 7.657151001778876, 10.039905391344007 ], [ 2.5175662543263626, 1.2069922978023242, 4.3822125507264555 ], [ 4.468761065673637, 6.392260927802325, 4.225326649273544 ], [ 4.540727184828018, 2.8031937627228816, 3.8061175587170686 ], [ 2.4456001351719814, 7.988462392722881, 4.801421641282933 ], [ 3.618177254104712, 1.0317503369506087, 1.9253087137283498 ], [ 3.368150065895287, 6.217018966950609, 6.682230486271651 ], [ 0.23073949346264738, 6.47964929707744, 2.6079559764536193 ], [ 6.755587826537352, 1.2943806670774403, 5.999583223546381 ], [ 0.150257384963798, 0.7043630536004138, 3.1549005233970746 ], [ 6.8360699350362015, 5.889631683600414, 5.452638676602925 ], [ 5.4126460527652185, 4.191007888949664, 0.5881047110226361 ], [ 1.5736812672347815, 9.376276518949664, 8.019434488977364 ], [ 1.4877847545876097, 3.8313743533378526, 2.072469593446959 ], [ 5.498542565412389, 9.016642983337853, 6.535069606553041 ], [ 2.7058661536526216, 10.34563760003874, -0.6911725486680109 ], [ 4.280461166347378, 5.160368970038741, 9.29871174866801 ], [ 2.9770763995922405, 3.6054761550698236, -0.039167966434987544 ], [ 4.0092509204077595, 8.790744785069824, 8.646707166434988 ], [ 1.6006973933506528, 8.744490737015008, 1.8618010823780682 ], [ 5.385629926649346, 3.559222107015007, 6.745738117621932 ], [ 2.2215741383107988, 5.248406223830214, 4.4480974167686975 ], [ 4.7647531816892, 0.06313759383021421, 4.159441783231303 ], [ 0.6630321378049095, 2.492748618683603, -0.10769583989258778 ], [ 6.32329518219509, 7.678017248683603, 8.715235039892589 ], [ 0.8641143154955317, 5.246482281757739, -0.19609731088060406 ], [ 6.122213004504468, 0.061213651757739004, 8.803636510880605 ], [ 1.754986841170235, 3.632458737439755, 7.760453825280196 ], [ 5.231340478829765, 8.817727367439755, 0.8470853747198042 ], [ 3.190375097890488, 6.437016951749934, 1.3872038577763708 ], [ 3.7959522221095114, 1.2517483217499337, 7.220335342223629 ] ]
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]
[ "Na", "Na", "Na", "Na", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Zr", "Zr", "Nb", "Nb", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F" ]
2019-01-12 13:16:09
[ 0.13333333333333333, 0.06666666666666667, 0.06666666666666667, 0.03333333333333333, 0.5333333333333333, 0.13333333333333333, 0.03333333333333333 ]
[ [ -0.11475773, 0, 0.51441587 ], [ 0, -0.9681995, 0 ], [ 0.51441593, 0, 0.29605649 ] ]
-445.405922
[ 0.001, 0.001, 0, 0, 0.001, 0.001, 0, 0, 0.001, 0.001, 0.001, 0.001, 0.023, 0.023, 0.836, 0.836, 0, 0, 0.002, 0.002, 0, 0, 0.001, 0.001, 0, 0, 0, 0, 0.011, 0.011, 0, 0, 0, 0, 0, 0, 0.016, 0.016, 0, 0, 0.002, 0.002, 0.001, 0.001, 0, 0, 0, 0, -0.024, -0.024, 0, 0, 0.013, 0.013, -0.002, -0.002, 0, 0, 0.01, 0.01 ]
[ [ -0.01629328, -0.02225051, -0.01737383 ], [ 0.01629328, -0.02225051, 0.01737383 ], [ -0.0911362, -0.04406256, -0.05035546 ], [ 0.0911362, -0.04406256, 0.05035546 ], [ 0.02197436, 0.02938369, 0.02489416 ], [ -0.02197436, 0.02938369, -0.02489416 ], [ 0.00401917, -0.00089257, -0.01223239 ], [ -0.00401917, -0.00089257, 0.01223239 ], [ -0.00306551, -0.03535785, -0.01672678 ], [ 0.00306551, -0.03535785, 0.01672678 ], [ 0.00318511, 0.02955553, 0.03357158 ], [ -0.00318511, 0.02955553, -0.03357158 ], [ 0.02013456, -0.03289576, 0.0483759 ], [ -0.02013456, -0.03289576, -0.0483759 ], [ 0.00855007, 0.03315983, -0.02191372 ], [ -0.00855007, 0.03315983, 0.02191372 ], [ 0.01974761, 0.02289098, 0.09926204 ], [ -0.01974761, 0.02289098, -0.09926204 ], [ -0.04937041, 0.0066062, 0.02097631 ], [ 0.04937041, 0.0066062, -0.02097631 ], [ 0.04487129, 0.05058564, 0.05496225 ], [ -0.04487129, 0.05058564, -0.05496225 ], [ -0.00539763, -0.03576897, 0.04199147 ], [ 0.00539763, -0.03576897, -0.04199147 ], [ 0.00933104, -0.05917297, -0.02919375 ], [ -0.00933104, -0.05917297, 0.02919375 ], [ -0.01401989, -0.07226724, -0.07965428 ], [ 0.01401989, -0.07226724, 0.07965428 ], [ 0.00061449, 0.00386659, -0.0169128 ], [ -0.00061449, 0.00386659, 0.0169128 ], [ -0.00552813, 0.02223376, 0.00976516 ], [ 0.00552813, 0.02223376, -0.00976516 ], [ -0.00262418, -0.02481214, -0.02289523 ], [ 0.00262418, -0.02481214, 0.02289523 ], [ -0.02112138, -0.00616732, -0.0685044 ], [ 0.02112138, -0.00616732, 0.0685044 ], [ -0.03084128, 0.05369918, 0.033036 ], [ 0.03084128, 0.05369918, -0.033036 ], [ -0.01047482, 0.01365922, -0.10345177 ], [ 0.01047482, 0.01365922, 0.10345177 ], [ 0.00486988, -0.03752397, -0.04758948 ], [ -0.00486988, -0.03752397, 0.04758948 ], [ -0.027903, 0.03638036, -0.02510714 ], [ 0.027903, 0.03638036, 0.02510714 ], [ -0.00738257, -0.00844988, -0.01006128 ], [ 0.00738257, -0.00844988, 0.01006128 ], [ 0.06401583, -0.00487795, -0.00507091 ], [ -0.06401583, -0.00487795, 0.00507091 ], [ 0.03514222, -0.04012505, -0.02638779 ], [ -0.03514222, -0.04012505, 0.02638779 ], [ 0.0070538, 0.01946936, 0.00000142 ], [ -0.0070538, 0.01946936, -0.00000142 ], [ -0.03957185, 0.00551993, -0.02318908 ], [ 0.03957185, 0.00551993, 0.02318908 ], [ -0.03082672, -0.00246193, 0.03665767 ], [ 0.03082672, -0.00246193, -0.03665767 ], [ -0.00297111, 0.05688317, -0.03519742 ], [ 0.00297111, 0.05688317, 0.03519742 ], [ 0.04520493, 0.04319323, -0.04748596 ], [ -0.04520493, 0.04319323, 0.04748596 ] ]
1.786
4.801121
pbe
true
d937568c1163abd291eae74bf5b95e82_4_Na4Ca8Zr2Nb2Si8O32F4
[ "Cl", "F", "O", "S", "Sb", "Te", "Xe" ]
112
A36B9C7DEFG
ClF36O9SSbTe7Xe
Cl2 F72 O18 S2 Sb2 Te14 Xe2
7
[ 1, 1, 1 ]
3
[ [ 10.47809986, -0.01734476, -1.41850178 ], [ -3.19547712, 10.26524819, -1.52401119 ], [ -0.00678823, -0.01306897, 18.31993803 ] ]
mp-560359
[ [ 5.23904993, -0.00867238, -0.70925089 ], [ -1.6011326750000001, 5.126089609999999, 8.39796342 ], [ -0.06152834665175799, 10.108765874006219, 0.7199866700215868 ], [ 7.337362856651759, 0.1260685859937802, 14.657438389978413 ], [ 3.3994018128324535, 1.318749958334028, 10.323160122522754 ], [ 4.971324364516305, 9.843782681411573, -0.02232660688714212 ], [ 5.440403686297952, 3.617518317198123, -0.3576622523807366 ], [ 5.745051688963194, 3.814098750331333, 5.663775149766651 ], [ 8.544853817561993, 2.658078635749855, 9.654046534058843 ], [ -1.2690193075619924, 7.576755824250146, 5.723378525941158 ], [ 2.3045101454836945, 0.3910517785884259, 15.399751666887141 ], [ 1.8354308237020482, 6.617316142801876, 15.735087312380736 ], [ 1.5307828210368073, 6.420735709668667, 9.713649910233348 ], [ 3.8764326971675467, 8.916084501665972, 5.054264937477245 ], [ 6.8540916948043, 7.274187683574604, 9.093371792326309 ], [ 0.42174281519570167, 2.960646776425396, 6.284053267673691 ], [ 0.04214234291374011, 4.683315620347006, 1.5070775642003715 ], [ 7.23369216708626, 5.551518839652994, 13.870347495799628 ], [ 4.425968696798653, 3.818231013180036, 12.484447366650294 ], [ 2.8498658132013466, 6.416603446819964, 2.892977693349705 ], [ -0.013745612664542007, 3.2912182466130075, 0.12171919380980524 ], [ 7.2895801226645425, 6.943616213386992, 15.255705866190194 ], [ 7.793340341940093, 4.323705665971236, 14.299802119892021 ], [ 3.026186912444104, 2.3954061550735872, 11.945420242085765 ], [ 3.9198947277434066, 10.157030527748038, -1.5526263868194567 ], [ 7.456850781442581, 6.4181670695405115, 7.514779949138895 ], [ -0.5175058319400928, 5.9111287940287625, 1.07762294010798 ], [ 7.493242663858314, 3.7883074283184106, 6.386644607653797 ], [ -0.21740815385831205, 6.446527031681589, 8.990780452346202 ], [ 5.896297634632193, 5.614887932551326, 13.27862588355855 ], [ 1.3795368753678077, 4.619946527448673, 2.0987991764414478 ], [ -1.6361492746787063, 5.915624661728213, 6.550273812942251 ], [ 8.911983784678707, 4.319209798271786, 8.827151247057747 ], [ 5.553485461751576, 1.921266565363402, -1.158478489038739 ], [ 2.754570103453529, 9.794313554677617, 14.286094512802677 ], [ 4.249647597555897, 7.839428304926412, 3.4320048179142337 ], [ -0.1810162714425793, 3.8166673904594877, 7.862645110861105 ], [ 3.355939782256593, 0.0778039322519625, 16.930051446819455 ], [ 4.5212644065464715, 0.4405209053223826, 1.0913305471973236 ], [ 1.7223490482484236, 8.313567894636599, 16.535903549038736 ], [ 7.49918309090612, 7.60452631345025, 3.5433922090572048 ], [ 3.631913500076507, 3.41329895720197, 0.11477790485415679 ], [ 0.28006528176567136, 9.815005003289066, 12.681593837802307 ], [ 1.1636016874651183, 0.7154843476975272, 13.95493366980119 ], [ -0.22334858090612017, 2.630308146549749, 11.834032850942794 ], [ 3.9487988465756083, 2.864942323355959, 9.418457332120283 ], [ 3.3987695000334694, 9.338177849515336, 11.783834784280154 ], [ 6.186697373291965, 8.1292236577425, 10.624564788584145 ], [ 1.0488565315181084, 1.277596023695628, 16.484453803831745 ], [ 6.263844728156101, 5.661627175451807, 9.876146449351781 ], [ 2.2998382846532692, 5.625575484394847, 8.201948070529747 ], [ 1.6385108461034414, 1.5960925095603689, 9.786596981751133 ], [ 2.022491815255548, 1.2636554233421626, 1.7265761771146324 ], [ 0.04580549847128095, 6.236099487893591, 16.165653865689723 ], [ -1.9891752776415323, 7.1279614679195555, 11.421213935309934 ], [ 6.112232822534883, 9.519350112302472, 1.4224913901988108 ], [ 1.8679823655605694, 8.113442232145015, 8.991343149752062 ], [ 1.9531441769476072, 4.873610287796762, 15.041361723685007 ], [ 7.937279532361092, 3.565233473417785, 11.194580413258498 ], [ 6.226977978481892, 8.95723843630437, -1.107028743831744 ], [ 9.077410566562033, 1.1897292276827678, 1.209582626097039 ], [ -0.8958378166821683, 4.038893274164919, 2.5800906236203693 ], [ 3.130227625603971, 2.048292022791397, 15.031971026198168 ], [ 0.9192043328440951, 7.223355546077863, 11.288221474766026 ], [ 0.5032971492963831, 7.618862566262735, 6.341895422872009 ], [ 2.104355090755799, 2.7348734222180022, 7.070411922380218 ], [ 3.7395426794270104, 0.3038721194783929, 8.807530434801992 ], [ 3.53629183057299, 9.930962340521607, 6.569894625198009 ], [ 4.021429645451827, 3.770801759290497, 4.904009673568138 ], [ 1.0891371367080356, 2.1056108022574977, 4.752860271415856 ], [ 6.356630177155905, 3.011478913922136, 4.0892035852339745 ], [ 3.6439210099234938, 6.821535502798029, 15.262647155145842 ], [ 4.14560688439603, 8.186542437208603, 0.3454540338018321 ], [ 1.011989781843898, 4.573207284548193, 5.501278610648219 ], [ 5.171479419244202, 7.499961037781996, 8.307013137619782 ], [ 9.111857855603686, 1.62427604638491, 8.196627972346029 ], [ 3.8770650099665307, 0.8966566104846642, 3.5935902757198455 ], [ 2.1177670625335763, 9.198171747500776, 4.465250314487953 ], [ -1.8015760565620331, 9.045105232317232, 14.167842433902962 ], [ 6.772537360703617, 2.6159718937372634, 9.035529637127992 ], [ 2.334557667847721, 5.907516791579789, -0.9185676159852073 ], [ 6.9957692282343285, 0.4198294567109335, 2.6958312221976946 ], [ 8.173003777652683, 1.2355048234227244, 15.925303056743703 ], [ 5.322690333052393, 5.361224172203237, 0.33606333631499385 ], [ -0.35615581416540026, 10.083756755619195, 9.750750732854417 ], [ 8.662511793701567, 0.6609214340381587, 13.45474018392031 ], [ 0.9685092807738181, 8.643095855847909, 1.308689054790908 ], [ 5.253342694744452, 8.971179036657837, 13.650848882885366 ], [ 8.171672326682168, 6.19594118583508, 12.797334436379629 ], [ -0.6614450223610928, 6.669600986582214, 4.182844646741502 ], [ 4.975996225346731, 4.609258975605152, 7.175476989470252 ], [ -0.8971692676526819, 8.999329636577276, -0.5478779967437024 ], [ 3.327035663424392, 7.369892136644039, 5.958967727879718 ], [ 5.97934177518681, 3.0567705742742586, 1.344538344622359 ], [ 5.40785214443943, 2.121392227854985, 6.386081910247936 ], [ 6.307325229226181, 1.5917386041520907, 14.068736005209091 ], [ -0.08880073214099228, 1.2783686143277293, 6.924070859640962 ], [ 1.3708542966928368, 4.723249730205208, 10.516906056209345 ], [ 9.265009787641532, 3.106872992080445, 3.9562111246900655 ], [ -1.8360233456036865, 8.61055841361509, 7.18079708765397 ], [ 7.230029011528719, 3.998734972106408, -0.7882288056897224 ], [ 5.158067447466424, 1.036662712499225, 10.912174745512047 ], [ 7.6319903241654, 0.15107770438080456, 5.626674327145584 ], [ 5.904980213307163, 5.511584729794791, 4.860519003790654 ], [ -0.9042858790286469, 9.176889416719428, 4.822566408814088 ], [ 8.180120389028646, 1.0579450432805713, 10.554858651185912 ], [ 4.94127684215228, 4.327317668420211, 16.295992675985207 ], [ 1.2964927348131903, 7.1780638857257415, 14.032886715377641 ], [ -1.3866772837015653, 9.57391302596184, 1.9226848760796897 ], [ 5.6373236638965585, 8.63874195043963, 5.590828078248868 ], [ 7.364635242140992, 8.956465845672271, 8.453354200359037 ], [ 3.254404864548174, 6.4640327007095015, 10.473415386431862 ] ]
[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Xe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Xe"]}]
[ "Sb", "Sb", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "S", "S", "Xe", "Xe", "Cl", "Cl", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2014-02-22 22:52:12
[ 0.017857142857142856, 0.6428571428571429, 0.16071428571428573, 0.017857142857142856, 0.017857142857142856, 0.125, 0.017857142857142856 ]
[]
-478.009962
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[]
0
-1.871275
pbe
true
e55f79ba093d4824023327f1b841be70_2_Sb2Te14S2Xe2Cl2O18F72
[ "As", "Cu", "Na", "P", "Sm" ]
6
A2BCDE
AsCu2NaPSm
As1 Cu2 Na1 P1 Sm1
5
[ 1, 1, 1 ]
3
[ [ 4.080963331, 0, 0 ], [ -2.040481666, 3.534217917, 0 ], [ 0, 0, 7.932902512 ] ]
oqmd-6542448
[ [ 0, 0, 1.87172 ], [ 2.04048, 1.17807, 1.9751300000000005 ], [ 0, 0, 5.957949999999999 ], [ 1.1039565909836095e-16, 2.35615, 3.984049999999999 ], [ 2.04048, 1.17807, 6.09904 ], [ 1.1039565909836095e-16, 2.35615, 7.87728 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
[ "As", "Cu", "Cu", "Na", "P", "Sm" ]
2024-11-01 00:00:00
[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666 ]
[ [ 16.7512879, 0, 0 ], [ 0, 16.7512879, 0 ], [ 0, 0, 11.45680455 ] ]
-27.6425
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0.05483 ], [ 0, 0, -0.014468 ], [ 0, 0, -0.066078 ], [ 0, 0, 0.022667 ], [ 0, 0, -0.036842 ], [ 0, 0, 0.039891 ] ]
0.009508
null
pbe
true
fc791ea41cb107a1d64570323f1af42c_156_Na1Sm1Cu2As1P1
[ "Ba", "F", "H", "Mn", "Na", "O", "Re", "Si", "Ti" ]
88
A26B8C2D2E2FGHI
Ba2FHMnNaO26Re2Si8Ti2
Ba4 F2 H2 Mn2 Na2 O52 Re4 Si16 Ti4
9
[ 1, 1, 1 ]
3
[ [ 0, 5.38347658, 4.91355227 ], [ 0, -5.38347658, 4.91355227 ], [ 21.34398431, 0, 0 ] ]
mp-1215061
[ [ 5.3359960775, 0.9463927875014271, 4.6420681886227335 ], [ 16.0079882325, -0.9463927875014271, 4.6420681886227335 ], [ 5.3359960775, 0.35989623016092676, 9.33330398544179 ], [ 16.0079882325, -0.35989623016092676, 9.33330398544179 ], [ 0, 0, 9.373743355927775 ], [ 10.671992155, 0, 9.373743355927775 ], [ 3.965953898700389, -2.0312241516567813, 6.76249742143965 ], [ 17.378030411299612, 2.0312241516567813, 6.76249742143965 ], [ 14.63794605370039, 2.0312241516567813, 6.76249742143965 ], [ 6.70603825629961, -2.0312241516567813, 6.76249742143965 ], [ 0, 0, 3.1620200611919174 ], [ 10.671992155, 0, 3.1620200611919174 ], [ 0.5094655378109968, -2.477826063432763, 6.785248642515432 ], [ 20.834518772189003, 2.477826063432763, 6.785248642515432 ], [ 11.181457692810996, 2.477826063432763, 6.785248642515432 ], [ 10.162526617189004, -2.477826063432763, 6.785248642515432 ], [ 2.7444402379172064, 0.24009169633241612, 1.831765751231481 ], [ 18.599544072082793, -0.24009169633241612, 1.831765751231481 ], [ 13.416432392917207, -0.24009169633241612, 1.831765751231481 ], [ 7.927551917082794, 0.24009169633241612, 1.831765751231481 ], [ 2.0934047478545277, 3.186777924635, 4.861424492238616 ], [ 19.25057956214547, -3.186777924635, 4.861424492238616 ], [ 12.765396902854528, -3.186777924635, 4.861424492238616 ], [ 8.578587407145472, 3.186777924635, 4.861424492238616 ], [ 12.901666930362193, 1.9677208772581647, 3.855976673380236 ], [ 8.442317379637807, -1.9677208772581647, 3.855976673380236 ], [ 2.2296747753621933, -1.9677208772581647, 3.855976673380236 ], [ 19.114309534637805, 1.9677208772581647, 3.855976673380236 ], [ 2.5234168771918633, 1.142784651043352, 6.997276333785086 ], [ 18.820567432808136, -1.142784651043352, 6.997276333785086 ], [ 13.195409032191863, -1.142784651043352, 6.997276333785086 ], [ 8.148575277808137, 1.142784651043352, 6.997276333785086 ], [ 5.3359960775, 3.2984894781207963, 6.012147675035405 ], [ 16.0079882325, -3.2984894781207963, 6.012147675035405 ], [ 11.465523072474044, 1.942570512876018, 3.0768090903190095 ], [ 9.878461237525958, -1.942570512876018, 3.0768090903190095 ], [ 0.793530917474042, -1.942570512876018, 3.0768090903190095 ], [ 20.550453392525956, 1.942570512876018, 3.0768090903190095 ], [ 2.134601412290788, 3.210782362192328, 3.2276504279978298 ], [ 19.20938289770921, -3.210782362192328, 3.2276504279978298 ], [ 12.806593567290788, -3.210782362192328, 3.2276504279978298 ], [ 8.537390742709212, 3.210782362192328, 3.2276504279978298 ], [ 1.2850152157030792, 0.967165739406844, 1.761695056374692 ], [ 20.05896909429692, -0.967165739406844, 1.761695056374692 ], [ 11.95700737070308, -0.967165739406844, 1.761695056374692 ], [ 9.38697693929692, 0.967165739406844, 1.761695056374692 ], [ 2.1247078352435738, -1.9681490251505718, 5.490582307207196 ], [ 19.219276474756427, 1.9681490251505718, 5.490582307207196 ], [ 12.796699990243575, 1.9681490251505718, 5.490582307207196 ], [ 8.547284319756427, -1.9681490251505718, 5.490582307207196 ], [ 3.0869772491576537, -3.2827631048310026, 3.3466053664915316 ], [ 18.257007060842348, 3.2827631048310026, 3.3466053664915316 ], [ 13.758969404157652, 3.2827631048310026, 3.3466053664915316 ], [ 7.585014905842346, -3.2827631048310026, 3.3466053664915316 ], [ 2.842831736789444, 1.8881039422645887, 5.532368924590093 ], [ 18.501152573210554, -1.8881039422645887, 5.532368924590093 ], [ 13.514823891789446, -1.8881039422645887, 5.532368924590093 ], [ 7.829160418210556, 1.8881039422645887, 5.532368924590093 ], [ 13.439275151805454, -4.596219683211968, 5.434889108512132 ], [ 7.904709158194545, 4.596219683211968, 5.434889108512132 ], [ 2.7672829968054544, 4.596219683211968, 5.434889108512132 ], [ 18.576701313194548, -4.596219683211968, 5.434889108512132 ], [ 5.3359960775, 3.2960528089511567, 3.1935501295664164 ], [ 16.0079882325, -3.2960528089511567, 3.1935501295664164 ], [ 5.3359960775, -1.8142220787064534, 5.441904334494579 ], [ 16.0079882325, 1.8142220787064534, 5.441904334494579 ], [ 0.9118734922402094, 1.0066721669501115, 7.237161557056073 ], [ 20.432110817759792, -1.0066721669501115, 7.237161557056073 ], [ 11.58386564724021, -1.0066721669501115, 7.237161557056073 ], [ 9.76011866275979, 1.0066721669501115, 7.237161557056073 ], [ 13.625645059924612, 0.5753023176443466, 3.274346519402343 ], [ 7.718339250075389, -0.5753023176443466, 3.274346519402343 ], [ 2.9536529049246107, -0.5753023176443466, 3.274346519402343 ], [ 18.39033140507539, 0.5753023176443466, 3.274346519402343 ], [ 0.5265311204660573, 3.1471527375983794, 5.260219499099946 ], [ 20.817453189533943, -3.1471527375983794, 5.260219499099946 ], [ 11.198523275466057, -3.1471527375983794, 5.260219499099946 ], [ 10.145461034533943, 3.1471527375983794, 5.260219499099946 ], [ 3.9042277363953986, 1.3527813674244227, 1.711564244526881 ], [ 17.4397565736046, -1.3527813674244227, 1.711564244526881 ], [ 14.576219891395398, -1.3527813674244227, 1.711564244526881 ], [ 6.767764418604602, 1.3527813674244227, 1.711564244526881 ], [ 3.5868723578438892, -0.09434914166334041, 7.0061592501208825 ], [ 17.757111952156112, 0.09434914166334041, 7.0061592501208825 ], [ 14.25886451284389, 0.09434914166334041, 7.0061592501208825 ], [ 7.085119797156111, -0.09434914166334041, 7.0061592501208825 ], [ 0, 0, 5.060076167570218 ], [ 10.671992155, 0, 5.060076167570218 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
[ "Ba", "Ba", "Ba", "Ba", "Na", "Na", "Ti", "Ti", "Ti", "Ti", "Mn", "Mn", "Re", "Re", "Re", "Re", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F" ]
2019-01-12 16:48:04
[ 0.045454545454545456, 0.022727272727272728, 0.022727272727272728, 0.022727272727272728, 0.022727272727272728, 0.5909090909090909, 0.045454545454545456, 0.18181818181818182, 0.045454545454545456 ]
[ [ 1.88077554, 0, 0 ], [ 0, 2.63207393, 0 ], [ 0, 0, 1.84703884 ] ]
-670.581119
[ 0.001, 0.001, 0.001, 0.001, 0.003, 0.003, 0.44, 0.441, 0.441, 0.44, 4.604, 4.604, 2.331, 2.332, 2.332, 2.331, 0.007, 0.007, 0.007, 0.007, 0.015, 0.015, 0.015, 0.015, 0.01, 0.009, 0.009, 0.01, 0.004, 0.004, 0.004, 0.004, 0.006, 0.006, 0.059, 0.058, 0.058, 0.06, 0.034, 0.034, 0.034, 0.034, 0.042, 0.041, 0.041, 0.042, 0.028, 0.028, 0.028, 0.028, 0.008, 0.008, 0.008, 0.008, 0.006, 0.006, 0.006, 0.006, 0.008, 0.008, 0.008, 0.008, 0.016, 0.016, 0.018, 0.019, 0.07, 0.071, 0.071, 0.07, 0.008, 0.009, 0.009, 0.008, 0.068, 0.069, 0.069, 0.068, -0.002, -0.002, -0.002, -0.002, -0.004, -0.004, -0.004, -0.004, 0.075, 0.075 ]
[ [ 0, 0.06776037, -0.012046 ], [ 0, -0.06776037, -0.012046 ], [ 0, -0.01190329, -0.0154657 ], [ 0, 0.01190329, -0.0154657 ], [ 0, 0, -0.11760127 ], [ 0, 0, -0.11760127 ], [ -0.07745122, 0.02751028, -0.03634466 ], [ 0.07745122, -0.02751028, -0.03634466 ], [ -0.07745122, -0.02751028, -0.03634466 ], [ 0.07745122, 0.02751028, -0.03634466 ], [ 0, 0, -0.03162555 ], [ 0, 0, -0.03162555 ], [ 0.0880799, -0.02940365, 0.03589623 ], [ -0.0880799, 0.02940365, 0.03589623 ], [ 0.0880799, 0.02940365, 0.03589623 ], [ -0.0880799, -0.02940365, 0.03589623 ], [ 0.07285908, -0.0078651, -0.0055863 ], [ -0.07285908, 0.0078651, -0.0055863 ], [ 0.07285908, 0.0078651, -0.0055863 ], [ -0.07285908, -0.0078651, -0.0055863 ], [ -0.00243415, 0.01829052, 0.01017638 ], [ 0.00243415, -0.01829052, 0.01017638 ], [ -0.00243415, -0.01829052, 0.01017638 ], [ 0.00243415, 0.01829052, 0.01017638 ], [ -0.01328241, 0.00926093, 0.04456475 ], [ 0.01328241, -0.00926093, 0.04456475 ], [ -0.01328241, -0.00926093, 0.04456475 ], [ 0.01328241, 0.00926093, 0.04456475 ], [ -0.05426208, -0.05080586, 0.03507134 ], [ 0.05426208, 0.05080586, 0.03507134 ], [ -0.05426208, 0.05080586, 0.03507134 ], [ 0.05426208, -0.05080586, 0.03507134 ], [ 0, 0.08534126, -0.11230508 ], [ 0, -0.08534126, -0.11230508 ], [ -0.02218358, -0.0370765, 0.06310769 ], [ 0.02218358, 0.0370765, 0.06310769 ], [ -0.02218358, 0.0370765, 0.06310769 ], [ 0.02218358, -0.0370765, 0.06310769 ], [ -0.01186741, 0.03918673, 0.00370557 ], [ 0.01186741, -0.03918673, 0.00370557 ], [ -0.01186741, -0.03918673, 0.00370557 ], [ 0.01186741, 0.03918673, 0.00370557 ], [ -0.03200509, -0.01133298, 0.04093825 ], [ 0.03200509, 0.01133298, 0.04093825 ], [ -0.03200509, 0.01133298, 0.04093825 ], [ 0.03200509, -0.01133298, 0.04093825 ], [ 0.00482667, -0.03442901, -0.00393926 ], [ -0.00482667, 0.03442901, -0.00393926 ], [ 0.00482667, 0.03442901, -0.00393926 ], [ -0.00482667, -0.03442901, -0.00393926 ], [ -0.0035097, 0.03848494, 0.00485831 ], [ 0.0035097, -0.03848494, 0.00485831 ], [ -0.0035097, -0.03848494, 0.00485831 ], [ 0.0035097, 0.03848494, 0.00485831 ], [ -0.03251976, 0.08021648, -0.09932735 ], [ 0.03251976, -0.08021648, -0.09932735 ], [ -0.03251976, -0.08021648, -0.09932735 ], [ 0.03251976, 0.08021648, -0.09932735 ], [ 0.07525711, -0.03777674, -0.00425772 ], [ -0.07525711, 0.03777674, -0.00425772 ], [ 0.07525711, 0.03777674, -0.00425772 ], [ -0.07525711, -0.03777674, -0.00425772 ], [ 0, 0.0989478, -0.00923937 ], [ 0, -0.0989478, -0.00923937 ], [ 0, 0.13800853, -0.00544964 ], [ 0, -0.13800853, -0.00544964 ], [ -0.00563338, 0.07236479, -0.0048678 ], [ 0.00563338, -0.07236479, -0.0048678 ], [ -0.00563338, -0.07236479, -0.0048678 ], [ 0.00563338, 0.07236479, -0.0048678 ], [ 0.04388678, 0.00715912, 0.03754752 ], [ -0.04388678, -0.00715912, 0.03754752 ], [ 0.04388678, -0.00715912, 0.03754752 ], [ -0.04388678, 0.00715912, 0.03754752 ], [ 0.0532354, 0.17179267, -0.00153215 ], [ -0.0532354, -0.17179267, -0.00153215 ], [ 0.0532354, -0.17179267, -0.00153215 ], [ -0.0532354, 0.17179267, -0.00153215 ], [ 0.01542529, 0.0249807, 0.02329007 ], [ -0.01542529, -0.0249807, 0.02329007 ], [ 0.01542529, -0.0249807, 0.02329007 ], [ -0.01542529, 0.0249807, 0.02329007 ], [ -0.0711813, 0.02203615, -0.01522685 ], [ 0.0711813, -0.02203615, -0.01522685 ], [ -0.0711813, -0.02203615, -0.01522685 ], [ 0.0711813, 0.02203615, -0.01522685 ], [ 0, 0, 0.04758458 ], [ 0, 0, 0.04758458 ] ]
21.982
4.884389
pbe
true
bb5f8694c040a026ab489ff422f270c3_40_Ba4Na2Ti4Mn2Re4Si16H2O52F2
[ "As", "Bi", "C", "Li", "O" ]
24
A7B2CDE
AsBiCLi2O7
Li4 Bi2 As2 C2 O14
5
[ 1, 1, 1 ]
3
[ [ 7.14644247, 0, 0 ], [ 0, 5.13471408, -0.01924038 ], [ 0, 0.01323188, 9.43897524 ] ]
agm003230778
[ [ 0.39993178622542924, 1.084554034490967, 7.545800933081569 ], [ 3.173289448774571, 1.084554034490967, 7.545800933081569 ], [ 3.9731530212254293, 4.063391925509033, 1.8739339269184307 ], [ 6.746510683774571, 4.063391925509033, 1.8739339269184307 ], [ 5.3598318525, 4.145438404567677, 5.910487481280755 ], [ 1.7866106175, 1.0025075554323235, 3.5092473787192446 ], [ 1.7866106175, 3.66384107335165, 5.86762718423768 ], [ 5.3598318525, 1.48410488664835, 3.55210767576232 ], [ 5.3598318525, 4.151877101258707, 8.630455128484861 ], [ 1.7866106175, 0.9960688587412928, 0.7892797315151381 ], [ 1.7866106175, 0.980421291534602, 8.964073111632292 ], [ 5.3598318525, 0.1386407624680492, 7.9279452337402825 ], [ 5.3598318525, 3.0398711156133222, 7.939403598859158 ], [ 0.418886581446309, 4.525083872899565, 6.46758738917347 ], [ 3.154334653553691, 4.525083872899565, 6.46758738917347 ], [ 5.3598318525, 1.398177130731272, 5.290528761728687 ], [ 1.7866106175, 2.0252941123377415, 6.318416441307843 ], [ 5.3598318525, 3.122651847662259, 3.1013184186921574 ], [ 1.7866106175, 3.749768829268728, 4.129206098271313 ], [ 3.992107816446309, 0.622862087100436, 2.952147470826529 ], [ 6.727555888553691, 0.622862087100436, 2.952147470826529 ], [ 1.7866106175, 2.1080748443866772, 1.4803312611408406 ], [ 1.7866106175, 5.009305197531951, 1.491789626259717 ], [ 5.3598318525, 4.167524668465398, 0.4556617483677084 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]
[ "Li", "Li", "Li", "Li", "Bi", "Bi", "As", "As", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.08333333333333333, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666, 0.5833333333333334 ]
[ [ 0.69435996, 0, 0 ], [ 0, 0.6971887, -0.12588125 ], [ 0, -0.12588137, 1.050857 ] ]
-149.677989
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00000263, -0.00012349, -0.00045246 ], [ 0.00000263, -0.00012349, -0.00045246 ], [ -0.00000263, 0.00012349, 0.00045246 ], [ 0.00000263, 0.00012349, 0.00045246 ], [ 0, -0.00085477, -0.00304835 ], [ 0, 0.00085477, 0.00304835 ], [ 0, 0.0003845, 0.00462911 ], [ 0, -0.0003845, -0.00462911 ], [ 0, 0.00222293, -0.00087016 ], [ 0, -0.00222293, 0.00087016 ], [ 0, -0.00052374, 0.00181003 ], [ 0, -0.00079014, 0.00411987 ], [ 0, -0.00019171, 0.00150208 ], [ 0.00208276, 0.00051774, -0.00108789 ], [ -0.00208276, 0.00051774, -0.00108789 ], [ 0, -0.00014345, 0.00146041 ], [ 0, -0.00327934, 0.00091526 ], [ 0, 0.00327934, -0.00091526 ], [ 0, 0.00014345, -0.00146041 ], [ 0.00208276, -0.00051774, 0.00108789 ], [ -0.00208276, -0.00051774, 0.00108789 ], [ 0, 0.00019171, -0.00150208 ], [ 0, 0.00079014, -0.00411987 ], [ 0, 0.00052374, -0.00181003 ] ]
-0.000058
0
pbe
true
8a8a9f279883b29482ca0bb0a4cb6499_11_Li4Bi2As2C2O14
[ "C", "K", "O", "P", "Tm" ]
24
A7B2CDE
CK2O7PTm
K4 Tm2 P2 C2 O14
5
[ 1, 1, 1 ]
3
[ [ 7.06148398, 0, 0 ], [ 0, 5.78421026, -0.10275128 ], [ 0, 0.13061682, 10.05153243 ] ]
agm003229860
[ [ 3.42154320173328, 1.570019955411995, 7.846194664356382 ], [ 0.10919878826672001, 1.570019955411995, 7.846194664356382 ], [ 3.63994077826672, 4.344807124588006, 2.1025864856436183 ], [ 6.95228519173328, 4.344807124588006, 2.1025864856436183 ], [ 5.296112985000001, 4.652205049472074, 6.21030890015216 ], [ 1.765370995, 1.2626220305279259, 3.738472249847839 ], [ 1.765370995, 4.231331562813359, 5.602438075974492 ], [ 5.296112985000001, 1.6834955171866408, 4.346343074025508 ], [ 5.296112985000001, 4.396708231478555, 8.916118830886857 ], [ 1.765370995, 1.5181188485214454, 1.0326623191131443 ], [ 1.765370995, 1.814557168671698, 9.837317954413951 ], [ 5.296112985000001, 5.5758778222063405, 8.331686377432993 ], [ 5.296112985000001, 3.3763941869025493, 8.062372375051373 ], [ 0.48286250918140505, 4.661375026612924, 6.3622147487849805 ], [ 3.047879480818595, 4.661375026612924, 6.3622147487849805 ], [ 5.296112985000001, 1.0020592858602742, 5.756128847632207 ], [ 1.765370995, 2.6743242624956856, 5.426350353431321 ], [ 5.296112985000001, 3.2405028175043142, 4.522430796568679 ], [ 1.765370995, 4.912767794139726, 4.192652302367794 ], [ 4.013604499181405, 1.253452053387076, 3.58656640121502 ], [ 6.578621470818596, 1.253452053387076, 3.58656640121502 ], [ 1.765370995, 2.5384328930974513, 1.8864087749486282 ], [ 1.765370995, 0.33894925779365936, 1.6170947725670068 ], [ 5.296112985000001, 4.1002699113283025, 0.11146319558604881 ] ]
[{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}]
[ "K", "K", "K", "K", "Tm", "Tm", "P", "P", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.08333333333333333, 0.16666666666666666, 0.5833333333333334, 0.08333333333333333, 0.08333333333333333 ]
[ [ 0.5155346, 0, 0 ], [ 0, 0.4398585, -0.0330649 ], [ 0, -0.03306495, 0.46911594 ] ]
-169.63445
[ 0, 0, 0, 0, 0.001, 0.001, 0, 0, -0.001, -0.001, 0.015, 0.008, 0.006, 0, 0, 0.001, 0.001, 0.001, 0.001, 0, 0, 0.006, 0.008, 0.015 ]
[ [ -0.00026273, 0.00004923, -0.00001001 ], [ 0.00026273, 0.00004923, -0.00001001 ], [ 0.00026273, -0.00004923, 0.00001001 ], [ -0.00026273, -0.00004923, 0.00001001 ], [ 0, 0.00033822, -0.00118606 ], [ 0, -0.00033822, 0.00118606 ], [ 0, 0.00130518, -0.00328476 ], [ 0, -0.00130518, 0.00328476 ], [ 0, 0.00269357, -0.00073071 ], [ 0, -0.00269357, 0.00073071 ], [ 0, -0.0001545, -0.00025477 ], [ 0, 0.00124934, -0.00069539 ], [ 0, 0.00180034, 0.00161026 ], [ -0.00202972, 0.0004865, 0.00164532 ], [ 0.00202972, 0.0004865, 0.00164532 ], [ 0, 0.00177767, 0.00157813 ], [ 0, -0.00278689, -0.0012835 ], [ 0, 0.00278689, 0.0012835 ], [ 0, -0.00177767, -0.00157813 ], [ -0.00202972, -0.0004865, -0.00164532 ], [ 0.00202972, -0.0004865, -0.00164532 ], [ 0, -0.00180034, -0.00161026 ], [ 0, -0.00124934, 0.00069539 ], [ 0, 0.0001545, 0.00025477 ] ]
0.074739
0
pbe
true
3101af1cc2e2f9cfc16636a5e7f225d4_11_K4Tm2P2C2O14
[ "C", "Mn", "N", "P", "Se" ]
10
ABCDE
CMnNPSe
Mn2 P2 C2 Se2 N2
5
[ 1, 1, 1 ]
3
[ [ 3.84949552, 0, -0.11935951 ], [ 0, 2.86523587, 0 ], [ -2.99470613, 0, 12.99546898 ] ]
agm002047029
[ [ -0.3993420276415383, 0, 11.47745621233503 ], [ 1.0980110373584615, 1.432617935, 4.9797217223350305 ], [ -2.3302161602357807, 0, 11.344080772589635 ], [ -0.8328630952357807, 1.432617935, 4.846346282589634 ], [ 2.9770996259456, 0, 3.4203401598232093 ], [ 1.4797465609455998, 1.432617935, 9.918074649823211 ], [ 1.4581832963310937, 0, 7.878326916585111 ], [ 2.955536361331094, 1.432617935, 1.3805924265851106 ], [ 1.0669835176871258, 0, 3.973560473432815 ], [ -0.4303695473128743, 1.432617935, 10.471294963432817 ] ]
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}]
[ "P", "P", "C", "C", "Mn", "Mn", "Se", "Se", "N", "N" ]
2023-11-16 06:57:59
[ 0.2, 0.2, 0.2, 0.2, 0.2 ]
[ [ 0.3243065, 0, 0.10465567 ], [ 0, 0.30967766, 0 ], [ 0.10465641, 0, 0.3881452 ] ]
-67.792692
[ -0.033, -0.033, -0.148, -0.148, 2.154, 2.154, 0.013, 0.013, -0.053, -0.053 ]
[ [ 0.00051117, 0, -0.0014664 ], [ 0.00051117, 0, -0.0014664 ], [ 0.00000308, 0, -0.00226739 ], [ 0.00000308, 0, -0.00226739 ], [ -0.00386322, 0, 0.00319147 ], [ -0.00386322, 0, 0.00319147 ], [ -0.00017366, 0, -0.00039862 ], [ -0.00017366, 0, -0.00039862 ], [ 0.00352263, 0, 0.00094093 ], [ 0.00352263, 0, 0.00094093 ] ]
3.806128
1.961835
pbe
true
7fe207d759a276632e2da825813237d4_8_Mn2P2C2Se2N2
[ "Fe", "H", "K", "O", "P" ]
116
A17B4C3D3E2
Fe3H2K3O17P4
Fe12 H8 K12 O68 P16
5
[ 1, 1, 1 ]
3
[ [ 10.9140941, 0, 0 ], [ 0, 21.04297021, 0 ], [ 0, 0, 6.63132921 ] ]
mp-720729
[ [ 2.728523525, 10.521485105, 5.395717219218473 ], [ 2.728523525, 0, 4.551276595781526 ], [ 8.185570575, 10.521485105, 1.2356119907815266 ], [ 8.185570575, 0, 2.080052614218473 ], [ 5.5822333464411145, 8.510691680409327, 4.25595585341742 ], [ 10.788907803558885, 12.532278529590673, 4.25595585341742 ], [ 5.5822333464411145, 2.0107934245906733, 5.691037961582579 ], [ 10.788907803558885, 19.032176785409327, 5.691037961582579 ], [ 5.3318607535588844, 12.532278529590673, 2.3753733565825788 ], [ 0.125186296441115, 8.510691680409327, 2.3753733565825788 ], [ 5.3318607535588844, 19.032176785409327, 0.9402912484174207 ], [ 0.125186296441115, 2.0107934245906733, 0.9402912484174207 ], [ 0.021852526629842998, 5.2607425525, 4.9734969074999995 ], [ 5.435194523370157, 15.7822276575, 4.9734969074999995 ], [ 10.892241573370157, 15.7822276575, 1.6578323025 ], [ 5.478899576629843, 5.2607425525, 1.6578323025 ], [ 2.7454179969620953, 7.102073150254905, 0.004150946832291599 ], [ 2.711629053037905, 13.940897059745094, 0.004150946832291599 ], [ 2.7454179969620953, 3.4194119547450943, 3.3115136581677085 ], [ 2.711629053037905, 17.623558255254906, 3.3115136581677085 ], [ 8.168676103037905, 13.940897059745094, 6.627178263167708 ], [ 8.202465046962095, 7.102073150254905, 6.627178263167708 ], [ 8.168676103037905, 17.623558255254906, 3.3198155518322916 ], [ 8.202465046962095, 3.4194119547450943, 3.3198155518322916 ], [ 8.213967847297848, 6.207943668101369, 3.3172332459246254 ], [ 8.157173302702152, 14.835026541898632, 3.3172332459246254 ], [ 8.213967847297848, 4.313541436898631, -0.0015686409246255 ], [ 8.157173302702152, 16.729428773101368, -0.0015686409246255 ], [ 2.700126252702151, 14.835026541898632, 3.314095964075374 ], [ 2.756920797297849, 6.207943668101369, 3.314095964075374 ], [ 2.700126252702151, 16.729428773101368, 0.0015686409246255 ], [ 2.756920797297849, 4.313541436898631, 0.0015686409246255 ], [ 5.463955780706241, 12.573365770644507, 5.646890019993588 ], [ 10.907185369293758, 8.469604439355493, 5.646890019993588 ], [ 5.463955780706241, 18.991089544355493, 4.300103795006412 ], [ 10.907185369293758, 2.0518806656445068, 4.300103795006412 ], [ 5.450138319293759, 8.469604439355493, 0.9844391900064118 ], [ 0.006908730706241001, 12.573365770644507, 0.9844391900064118 ], [ 5.450138319293759, 2.0518806656445068, 2.3312254149935883 ], [ 0.006908730706241001, 18.991089544355493, 2.3312254149935883 ], [ 1.971505696223791, 10.801171851514557, 2.1369726948058005 ], [ 3.485541353776209, 10.241798358485443, 2.1369726948058005 ], [ 1.971505696223791, 20.763283463485443, 1.1786919101941995 ], [ 3.485541353776209, 0.27968674651455616, 1.1786919101941995 ], [ 8.94258840377621, 10.241798358485443, 4.494356515194199 ], [ 7.428552746223791, 10.801171851514557, 4.494356515194199 ], [ 8.94258840377621, 0.27968674651455616, 5.4526372998058 ], [ 7.428552746223791, 20.763283463485443, 5.4526372998058 ], [ 8.487094689264465, 7.095046902501786, 2.0968970524846706 ], [ 7.884046460735536, 13.947923307498213, 2.0968970524846706 ], [ 8.487094689264465, 3.4264382024982134, 1.2187675525153292 ], [ 7.884046460735536, 17.61653200750179, 1.2187675525153292 ], [ 2.426999410735536, 13.947923307498213, 4.534432157515329 ], [ 3.0300476392644637, 7.095046902501786, 4.534432157515329 ], [ 2.426999410735536, 17.61653200750179, 5.41256165748467 ], [ 3.0300476392644637, 3.4264382024982134, 5.41256165748467 ], [ 9.395606256041368, 5.167086184126949, 3.5506277183408983 ], [ 6.975534893958631, 15.875884025873052, 3.5506277183408983 ], [ 9.395606256041368, 5.354398920873051, 6.396366096659101 ], [ 6.975534893958631, 15.688571289126948, 6.396366096659101 ], [ 1.518487843958631, 15.875884025873052, 3.0807014916591013 ], [ 3.938559206041369, 5.167086184126949, 3.0807014916591013 ], [ 1.518487843958631, 15.688571289126948, 0.23496311334089875 ], [ 3.938559206041369, 5.354398920873051, 0.23496311334089875 ], [ 7.920459262022306, 7.040544767939078, 4.572813229970135 ], [ 8.450681887977693, 14.002425442060922, 4.572813229970135 ], [ 7.920459262022306, 3.480940337060922, 5.3741805850298645 ], [ 8.450681887977693, 17.56202987293908, 5.3741805850298645 ], [ 2.9936348379776927, 14.002425442060922, 2.0585159800298642 ], [ 2.4634122120223068, 7.040544767939078, 2.0585159800298642 ], [ 2.9936348379776927, 17.56202987293908, 1.2571486249701356 ], [ 2.4634122120223068, 3.480940337060922, 1.2571486249701356 ], [ 7.033884915245461, 5.167735149328226, 3.05694992720106 ], [ 9.33725623475454, 15.875235060671775, 3.05694992720106 ], [ 7.033884915245461, 5.353749955671774, 0.25871467779894 ], [ 9.33725623475454, 15.689220254328225, 0.25871467779894 ], [ 3.8802091847545386, 15.875235060671775, 3.57437928279894 ], [ 1.5768378652454609, 5.167735149328226, 3.57437928279894 ], [ 3.8802091847545386, 15.689220254328225, 6.37261453220106 ], [ 1.5768378652454609, 5.353749955671774, 6.37261453220106 ], [ 4.174128249109182, 12.63778166933255, 6.537452466472174 ], [ 1.282918800890818, 8.40518854066745, 6.537452466472174 ], [ 4.174128249109182, 18.92667364566745, 3.4095413485278256 ], [ 1.282918800890818, 2.1162965643325506, 3.4095413485278256 ], [ 6.739965850890817, 8.40518854066745, 0.0938767435278255 ], [ 9.631175299109183, 12.63778166933255, 0.0938767435278255 ], [ 6.739965850890817, 2.1162965643325506, 3.2217878614721744 ], [ 9.631175299109183, 18.92667364566745, 3.2217878614721744 ], [ 6.700323787441739, 12.647911965621347, 6.606452375288313 ], [ 9.67081736255826, 8.395058244378653, 6.606452375288313 ], [ 6.700323787441739, 18.916543349378653, 3.340541439711686 ], [ 9.67081736255826, 2.1264268606213466, 3.340541439711686 ], [ 4.213770312558261, 8.395058244378653, 0.0248768347116861 ], [ 1.243276737441739, 12.647911965621347, 0.0248768347116861 ], [ 4.213770312558261, 2.1264268606213466, 3.2907877702883135 ], [ 1.243276737441739, 18.916543349378653, 3.2907877702883135 ], [ 5.493646809718705, 11.289319309406563, 4.830974987539546 ], [ 10.877494340281295, 9.753650900593437, 4.830974987539546 ], [ 5.493646809718705, 20.27513600559344, 5.116018827460454 ], [ 10.877494340281295, 0.7678342044065627, 5.116018827460454 ], [ 5.420447290281296, 9.753650900593437, 1.800354222460454 ], [ 0.036599759718704, 11.289319309406563, 1.800354222460454 ], [ 5.420447290281296, 0.7678342044065627, 1.5153103825395458 ], [ 0.036599759718704, 20.27513600559344, 1.5153103825395458 ], [ 5.468011676355682, 13.839141041708512, 4.739412975785762 ], [ 10.903129473644317, 7.203829168291488, 4.739412975785762 ], [ 5.468011676355682, 17.725314273291488, 5.207580839214237 ], [ 10.903129473644317, 3.317655936708512, 5.207580839214237 ], [ 5.446082423644317, 7.203829168291488, 1.8919162342142368 ], [ 0.010964626355683, 13.839141041708512, 1.8919162342142368 ], [ 5.446082423644317, 3.317655936708512, 1.423748370785763 ], [ 0.010964626355683, 17.725314273291488, 1.423748370785763 ], [ 2.728523525, 10.521485105, 2.6983003224479147 ], [ 2.728523525, 0, 0.6173642825520852 ], [ 8.185570575, 10.521485105, 3.9330288875520845 ], [ 8.185570575, 0, 6.0139649274479146 ] ]
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2014-01-20 05:17:52
[ 0.10344827586206896, 0.06896551724137931, 0.10344827586206896, 0.5862068965517241, 0.13793103448275862 ]
[]
-762.963187
[ 0, 0, 0, 0, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 4.392, 4.392, 4.392, 4.392, 4.375, 4.375, 4.375, 4.375, 4.375, 4.375, 4.375, 4.375, 0.014, 0.014, 0.014, 0.014, 0.014, 0.014, 0.014, 0.014, 0.011, 0.011, 0.011, 0.011, 0.011, 0.011, 0.011, 0.011, 0, 0, 0, 0, 0, 0, 0, 0, 0.072, 0.072, 0.072, 0.072, 0.072, 0.072, 0.072, 0.072, 0.13, 0.128, 0.128, 0.13, 0.13, 0.128, 0.128, 0.13, 0.078, 0.078, 0.078, 0.078, 0.078, 0.078, 0.078, 0.078, 0.13, 0.129, 0.129, 0.13, 0.13, 0.129, 0.129, 0.13, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.1, 0.028, 0.028, 0.028, 0.028, 0.028, 0.028, 0.028, 0.028, 0.094, 0.094, 0.094, 0.094, 0.094, 0.094, 0.094, 0.094, 0, 0, 0, 0 ]
[]
58.62
1.376368
pbe
true
6221dee294ccfae70903e3892dabdcd2_52_K12Fe12P16H8O68
[ "Ca", "H", "Mg", "O", "P", "Zn" ]
57
A30B12C6D6E2F
Ca6H12Mg2O30P6Zn
Ca6 H12 Mg2 O30 P6 Zn1
6
[ 1, 1, 1 ]
3
[ [ -0.00590977, 0.00808544, 5.53086895 ], [ 13.92406068, 6.27779392, -0.91214906 ], [ -2.45722328, 6.3907731, -0.87167319 ] ]
mp-1227427
[ [ 3.242186013172487, 1.5110242818429729, 0.4233938771048195 ], [ 6.2448202004169815, 7.8735043682931645, 3.2261113280181966 ], [ 11.70589620138929, 7.820537574302749, 1.3748346417152928 ], [ -0.24496857138929062, 4.85611488569725, 2.3722120582847075 ], [ 5.216107429583019, 4.803148091706834, 0.520935371981804 ], [ 8.218741616827515, 11.165628178157025, 3.3236528228951805 ], [ 3.0001794718081385, 6.358479944061045, 2.80220273523727 ], [ 8.460748158191862, 6.318172515938953, 0.9448439647627308 ], [ 0, 0, 0 ], [ 1.7614585320593814, 4.814200315580678, -0.03771112660372544 ], [ 7.218572985395135, 4.782181163861184, 3.637342206518143 ], [ 10.214603949785605, 11.125675102742257, 0.9032413354820831 ], [ 1.2463236802143947, 1.550977357257743, 2.8438053645179173 ], [ 4.242354644604865, 7.894471296138816, 0.10970449348185718 ], [ 9.69946909794062, 7.862452144419322, 3.7847578266037254 ], [ 3.2842661959022164, 3.833488064735943, 2.5951040577409543 ], [ 6.289502112571363, 10.18295401012475, -0.13302128120184942 ], [ 11.736931748385398, 10.152151389587786, 3.5475255923591353 ], [ -0.2760041183853986, 2.5245010704122137, 0.19952110764086506 ], [ 5.171425517428637, 2.49369844987525, 3.8800679812018495 ], [ 8.176661434097785, 8.843164395264058, 1.1519426422590462 ], [ -0.7489998526150708, 4.39089898888558, -0.46390928416499305 ], [ 4.709140759391609, 4.349611982896828, 3.1992307267163707 ], [ 7.7117245208768725, 10.69822766856014, 0.4709754752299763 ], [ 3.749203109123127, 1.9784247914398603, 3.276071224770024 ], [ 6.751786870608391, 8.327040477103171, 0.5478159732836294 ], [ 12.209927482615072, 8.285753471114418, 4.210955984164993 ], [ 0.5071572835531488, 3.933539991331622, 0.2842742106128419 ], [ 5.96940402794057, 3.8993254755193716, 3.960923554393879 ], [ 8.974813523334777, 10.234959755806427, 1.2392398173229626 ], [ 2.486114106665225, 2.441692704193572, 2.5078068826770377 ], [ 5.491523602059432, 8.777326984480629, -0.21387685439387916 ], [ 10.953770346446852, 8.743112468668377, 3.462772489387158 ], [ 3.0379638367165414, 3.96577811625515, -0.07358827177691218 ], [ 8.497677174518948, 3.9365866393840583, 3.600806767947209 ], [ 11.500884974942423, 10.29391260746581, 0.8699285548940104 ], [ -0.03995734494242198, 2.3827398525341885, 2.87711814510599 ], [ 2.9632504554810524, 8.740065820615941, 0.1462399320527915 ], [ 8.42296379328346, 8.710874343744848, 3.8206349717769124 ], [ -1.5139521781430183, 4.621596693924675, 4.416362806177738 ], [ 3.943991747521189, 4.591172494661736, 2.5696868811158624 ], [ 9.405987788909448, 4.549527805053464, 0.713030430553987 ], [ 2.0549398410905515, 8.127124654946536, 3.0340162694460133 ], [ 7.516935882478812, 8.085479965338262, 1.1773598188841379 ], [ 12.974879808143019, 8.055055766075323, -0.6693161061777382 ], [ 1.7699402726068083, 5.893233088380349, 1.1064126047624803 ], [ 7.231982331030212, 5.855670155960954, -0.7507037086134959 ], [ 12.660457847290141, 5.838853850852773, 2.897373254676047 ], [ -1.1995302172901436, 6.837798609147226, 0.8496734453239534 ], [ 4.228945298969788, 6.820982304039045, 4.497750408613496 ], [ 9.690987357393192, 6.783419371619651, 2.64063409523752 ], [ 1.497087227804426, 5.566544178839732, 4.134387366639597 ], [ 6.9598106387524155, 5.526946109635986, 2.2779054072362075 ], [ 9.92741376563213, 11.859357442744818, -0.45754684088254205 ], [ 1.533513864367872, 0.8172950172551824, 4.2045935408825414 ], [ 4.501116991247586, 7.149706350364015, 1.4691412927637928 ], [ 9.963840402195572, 7.110108281160267, -0.3873406666395969 ] ]
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Mg", "Mg", "Zn", "P", "P", "P", "P", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2019-01-13 03:15:48
[ 0.10526315789473684, 0.21052631578947367, 0.03508771929824561, 0.5263157894736842, 0.10526315789473684, 0.017543859649122806 ]
[ [ 3.56661088, 0.54512296, -1.13342918 ], [ 0.54512288, 0.30040892, 0.25874943 ], [ -1.13342926, 0.25874955, -2.68220661 ] ]
-363.809297
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00579155, -0.0295703, -0.00976964 ], [ 0.00040428, -0.02755637, -0.01257492 ], [ 0.00745424, -0.04859877, -0.01106012 ], [ -0.00745424, 0.04859877, 0.01106012 ], [ -0.00040428, 0.02755637, 0.01257492 ], [ -0.00579155, 0.0295703, 0.00976964 ], [ 0.00594264, 0.00231577, 0.00012822 ], [ -0.00594264, -0.00231577, -0.00012822 ], [ 0, 0, 0 ], [ -0.02829069, 0.13187751, -0.01797309 ], [ -0.02932902, 0.1423274, -0.01225595 ], [ -0.07515516, 0.12759627, -0.01891467 ], [ 0.07515516, -0.12759627, 0.01891467 ], [ 0.02932902, -0.1423274, 0.01225595 ], [ 0.02829069, -0.13187751, 0.01797309 ], [ 0.03476833, -0.03876916, -0.04268122 ], [ 0.03730089, -0.03850118, -0.03908557 ], [ 0.04167729, -0.02626773, -0.03851644 ], [ -0.04167729, 0.02626773, 0.03851644 ], [ -0.03730089, 0.03850118, 0.03908557 ], [ -0.03476833, 0.03876916, 0.04268122 ], [ -0.04067419, -0.01189426, -0.03731937 ], [ -0.04154248, -0.01934258, -0.03512856 ], [ -0.04204661, -0.03443937, -0.02214227 ], [ 0.04204661, 0.03443937, 0.02214227 ], [ 0.04154248, 0.01934258, 0.03512856 ], [ 0.04067419, 0.01189426, 0.03731937 ], [ -0.05151591, -0.00861624, 0.06155044 ], [ -0.03685109, -0.01486781, 0.07148684 ], [ -0.02597171, -0.00781854, 0.07864511 ], [ 0.02597171, 0.00781854, -0.07864511 ], [ 0.03685109, 0.01486781, -0.07148684 ], [ 0.05151591, 0.00861624, -0.06155044 ], [ 0.02429104, -0.08518045, -0.00509286 ], [ 0.02693979, -0.08398251, 0.00165521 ], [ 0.03597818, -0.07099341, -0.0016689 ], [ -0.03597818, 0.07099341, 0.0016689 ], [ -0.02693979, 0.08398251, -0.00165521 ], [ -0.02429104, 0.08518045, 0.00509286 ], [ 0.01060117, -0.00662264, 0.04621145 ], [ 0.05444832, -0.00406817, 0.04227575 ], [ 0.03027432, -0.01963644, 0.04555005 ], [ -0.03027432, 0.01963644, -0.04555005 ], [ -0.05444832, 0.00406817, -0.04227575 ], [ -0.01060117, 0.00662264, -0.04621145 ], [ 0.01346812, -0.02801615, 0.01263419 ], [ 0.00823721, -0.02214114, 0.01115265 ], [ -0.00402037, 0.00675059, -0.01921516 ], [ 0.00402037, -0.00675059, 0.01921516 ], [ -0.00823721, 0.02214114, -0.01115265 ], [ -0.01346812, 0.02801615, -0.01263419 ], [ -0.03375052, -0.06519557, 0.0405773 ], [ -0.03998324, -0.06654906, 0.04393781 ], [ -0.05320068, -0.0900752, 0.01367971 ], [ 0.05320068, 0.0900752, -0.01367971 ], [ 0.03998324, 0.06654906, -0.04393781 ], [ 0.03375052, 0.06519557, -0.0405773 ] ]
0
1.805801
pbe
true
25d9d08c3cae0cf3ac6f01a71a21edc2_2_Ca6Mg2Zn1P6H12O30
[ "Al", "Ge" ]
3
A2B
Al2Ge
Al2 Ge1
2
[ 1, 1, 1 ]
3
[ [ 3.30262327, 0, 0 ], [ 0, 3.30262327, 0 ], [ -1.65131163, -1.65131163, 4.80888179 ] ]
agm001850135
[ [ 0, 0, 0 ], [ 1.6513099853379043, 1.6513132879611738, 1.586487611798962 ], [ 0.0000016546620961269052, -0.000001647961173847087, 3.2223941782010384 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
[ "Ge", "Al", "Al" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.3333333333333333 ]
[ [ 1.1290709, 0, 0 ], [ 0, 1.1290709, 0 ], [ 0, 0, 1.3643854 ] ]
-11.667489
[ 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0.00228745 ], [ 0, 0, -0.00228745 ] ]
0
0.788283
pbe
true
659661ece35146c2d6296f0ff5c0269e_139_Al2Ge1
[ "Ba", "H" ]
8
AB
BaH
Ba4 H4
2
[ 1, 1, 1 ]
3
[ [ 4.36726351, 0, 0 ], [ 0, 6.6458724, 0 ], [ 0, 0, 8.69196248 ] ]
agm005539185
[ [ 3.2754476324999997, 1.995952664754108, 1.271522419106132 ], [ 1.0918158775, 5.318888864754108, 3.0744588208938683 ], [ 1.0918158775, 4.649919735245892, 7.420440060893869 ], [ 3.2754476324999997, 1.326983535245892, 5.6175036591061325 ], [ 3.2754476324999997, 3.1675364967167643, 7.554741398484469 ], [ 1.0918158775, 6.490472696716764, 5.483202321515532 ], [ 1.0918158775, 3.478335903283236, 1.1372210815155315 ], [ 3.2754476324999997, 0.155399703283236, 3.2087601584844694 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}]
[ "Ba", "Ba", "Ba", "Ba", "H", "H", "H", "H" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 2.6881282, 0, 0 ], [ 0, 2.769889, 0 ], [ 0, 0, 2.9725435 ] ]
-23.839344
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.00175912, 0.00105307 ], [ 0, 0.00175912, -0.00105307 ], [ 0, -0.00175912, -0.00105307 ], [ 0, -0.00175912, 0.00105307 ], [ 0, -0.00242475, 0.00349346 ], [ 0, -0.00242475, -0.00349346 ], [ 0, 0.00242475, -0.00349346 ], [ 0, 0.00242475, 0.00349346 ] ]
0
4.320996
pbe
true
9c87a2729c7cc8efb401f38d3eb140a0_62_Ba4H4
[ "Ba", "Mg" ]
9
A8B
Ba8Mg
Ba8 Mg1
2
[ 1, 1, 1 ]
3
[ [ 4.89622524, 0, 0 ], [ 2.44811262, 10.32997957, 0 ], [ 2.44811262, 0, 10.32997957 ] ]
agm003300270
[ [ 4.8962227918873795, 0, 7.212630564901659 ], [ 2.44811506811262, 0, 3.117349005098342 ], [ 4.89622524, 6.863157852467355, 6.863157852467355 ], [ 4.896227688112619, 7.212630564901659, 0 ], [ 2.44811262, 6.863157852467355, 3.4668217175326466 ], [ 2.4481101718873797, 3.117349005098342, 0 ], [ 4.89622524, 3.4668217175326466, 3.4668217175326466 ], [ 2.44811262, 3.4668217175326466, 6.863157852467355 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Mg" ]
2023-11-16 06:57:59
[ 0.8888888888888888, 0.1111111111111111 ]
[ [ 0.08441122, 0, 0 ], [ 0, 0.1016385, 0 ], [ 0, 0, 0.1016385 ] ]
-16.763656
[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.00099436 ], [ 0, 0, 0.00099436 ], [ 0, -0.00148894, -0.00148894 ], [ 0, -0.00099436, 0 ], [ 0, -0.00148894, 0.00148894 ], [ 0, 0.00099436, 0 ], [ 0, 0.00148894, 0.00148894 ], [ 0, 0.00148894, -0.00148894 ], [ 0, 0, 0 ] ]
0.000307
11.812973
pbe
true
2da0969161fe0c2fde307cd4121e5f16_139_Ba8Mg1
[ "Bi", "Fe" ]
4
AB
BiFe
Bi1 Fe1
2
[ 1, 1, 1 ]
3
[ [ 4.809826332, 0, 0 ], [ 0, 4.809826332, 0 ], [ 0, 0, 3.408561208 ] ]
oqmd-7875420
[ [ 0, 0, 0 ], [ 2.40491, 2.40491, 0 ], [ 2.40491, 0, 1.6833999999999998 ], [ 0, 2.40491, 1.7251599999999998 ] ]
[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}]
[ "Bi", "Bi", "Fe", "Fe" ]
2024-11-01 00:00:00
[ 0.5, 0.5 ]
[ [ 10.2092795, 0, 0 ], [ 0, 10.2092795, 0 ], [ 0, 0, 8.73710624 ] ]
-22.3404
[ -0.077, -0.077, 2.498, 2.498 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.062454 ], [ 0, 0, -0.062454 ] ]
4.70361
null
pbe
true
a772dd11b34f9c08b1b0d8766dae96c9_129_Fe2Bi2
[ "Te", "V" ]
4
AB
TeV
V2 Te2
2
[ 1, 1, 1 ]
3
[ [ 3.80082201, 0, 0 ], [ 0, 3.48962722, 0 ], [ 0, 0, 19.08795706 ] ]
agm2000111820
[ [ 0, 1.744558692731579, 11.588004776587276 ], [ 0, 1.744558692731579, 7.5000477231980245 ], [ 0, 3.4891593307823423, 9.54393081010735 ], [ 1.900411005, 1.7446397567718996, 9.54393081010735 ] ]
[{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
[ "Te", "Te", "V", "V" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 0.40368238, 0, 0 ], [ 0, 0.46471906, 0 ], [ 0, 0, -0.29482487 ] ]
-25.077409
[ -0.003, -0.003, -0.177, 0.409 ]
[ [ 0, -0.00053627, -0.00763295 ], [ 0, -0.00053627, 0.00763295 ], [ 0, 0.00256004, 0 ], [ 0, -0.00148749, 0 ] ]
0.280367
3.308825
pbe
true
d06988149d3dc77c0acf4f9f9c3fc29c_47_V2Te2
[ "Bi", "Ge" ]
10
A3B2
Bi2Ge3
Ge6 Bi4
2
[ 1, 1, 1 ]
3
[ [ 5.45000813, 0, 0 ], [ 0, 5.65600722, 0 ], [ 0, 0, 21.03956331 ] ]
agm2000112516
[ [ 2.725004065, 1.2376661081441538, 8.554146356255831 ], [ 2.725004065, 4.418341055295774, 12.4854165329529 ], [ 0, 1.237666164704226, 12.4854165329529 ], [ 0, 4.418341111855846, 8.554146356255831 ], [ 0, 2.82800361, 10.519781655 ], [ 2.725004065, 2.82800361, 10.519781655 ], [ 0, 1.6411052005017719, 7.500000274152369 ], [ 0, 4.014902528538878, 13.539563456638895 ], [ 2.725004065, 1.641104691461122, 13.539563456638895 ], [ 2.725004065, 4.014902019498228, 7.500000274152369 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]
[ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Bi", "Bi", "Bi", "Bi" ]
2023-11-16 06:57:59
[ 0.4, 0.6 ]
[ [ 0.38444594, 0, 0 ], [ 0, 1.9695449, 0 ], [ 0, 0, -0.32285407 ] ]
-39.633437
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.03468029, 0.02893031 ], [ 0, 0.03468029, -0.02893031 ], [ 0, -0.03468029, -0.02893031 ], [ 0, 0.03468029, 0.02893031 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.07675582, -0.00652211 ], [ 0, 0.07675582, 0.00652211 ], [ 0, -0.07675582, 0.00652211 ], [ 0, 0.07675582, -0.00652211 ] ]
0
4.2985
pbe
true
a7c53634e6ac2be717bddba18fe472a8_49_Ge6Bi4
[ "Bi", "Sb" ]
4
A3B
BiSb3
Bi1 Sb3
2
[ 1, 1, 1 ]
3
[ [ 4.4099949, 0, 0 ], [ 0, 4.7123731, 0 ], [ 0, 0, 6.33548431 ] ]
agm001830106
[ [ 2.20499745, 1.424476450996061, 0 ], [ 2.20499745, 1.7639728679106828, 3.167742155 ], [ 0, 3.6955913305251875, 3.167742155 ], [ 0, 4.111494965986637, 0 ] ]
[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
[ "Sb", "Sb", "Sb", "Bi" ]
2023-11-16 06:57:59
[ 0.25, 0.75 ]
[ [ 0.12038264, 0, 0 ], [ 0, 0.31593657, 0 ], [ 0, 0, 0.41643605 ] ]
-16.21705
[ 0, 0, 0, 0 ]
[ [ 0, 0.00058752, 0 ], [ 0, 0.00075996, 0 ], [ 0, -0.00267043, 0 ], [ 0, 0.00132295, 0 ] ]
-0
0.304932
pbe
true
00e94f7d171a0fd7c03802f4729613dc_25_Bi1Sb3
[ "Tl", "Zn" ]
2
AB
TlZn
Tl1 Zn1
2
[ 1, 1, 1 ]
3
[ [ 3.4536009, 0, 0 ], [ -1.72680045, 2.99090612, 0 ], [ 0, 0, 4.73243771 ] ]
agm004129743
[ [ 0, 0, 0 ], [ 1.7268004672680048, 0.9969686966969795, 2.366218855 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Tl", "Zn" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 4.7092824, 0, 0 ], [ 0, 4.7092824, 0 ], [ 0, 0, 4.8171434 ] ]
-3.209573
[ 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0
1.193713
pbe
true
7011d9175dc05fcc12124418de94255d_187_Tl1Zn1
[ "Bi", "Zr" ]
3
A2B
Bi2Zr
Zr1 Bi2
2
[ 1, 1, 1 ]
3
[ [ 3.94411191, 0.00592909, 0.00186411 ], [ 0.00592909, 3.94411191, 0.00186411 ], [ -1.97286033, -1.97286033, 5.08512094 ] ]
agm001907269
[ [ 0.0044160595786644, 0.0044160595786644, 1.585969402302552 ], [ 1.9727646104213357, 1.9727646104213357, 3.5028797576974484 ], [ 1.9750205, 1.9750205, 0.00186411 ] ]
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]
[ "Bi", "Bi", "Zr" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.3333333333333333 ]
[ [ 1.1067201, -0.02039867, 0.02285813 ], [ -0.02039867, 1.1067201, 0.02285813 ], [ 0.02285804, 0.02285804, 1.1390038 ] ]
-17.01586
[ 0, 0, 0 ]
[ [ -0.00036069, -0.00036069, -0.00496064 ], [ 0.00036069, 0.00036069, 0.00496064 ], [ 0, 0, 0 ] ]
0
1.591099
pbe
true
91b2e25b7005a310fcd6bceb6dab9a97_12_Zr1Bi2
[ "Cu", "I" ]
8
AB
CuI
Cu4 I4
2
[ 1, 1, 1 ]
3
[ [ 16.60730738, 0, 0 ], [ 0, 4.29598096, 0 ], [ 0, 0, 15.0018231 ] ]
agm2000023154
[ [ 10.327062944145057, 3.222078556148545, 7.501823060771556 ], [ 6.280244435854944, 1.0739024038514542, 7.501823060771556 ], [ 2.023409254145056, 1.0739024038514542, 7.501823060771556 ], [ 14.583898125854946, 3.222078556148545, 7.501823060771556 ], [ 0.6072960162718402, 3.2219203781295978, 7.500000039228444 ], [ 16.00001136372816, 1.0740605818704014, 7.500000039228444 ], [ 8.910949706271841, 1.0740605818704014, 7.500000039228444 ], [ 7.696357673728161, 3.2219203781295978, 7.500000039228444 ] ]
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]
[ "I", "I", "I", "I", "Cu", "Cu", "Cu", "Cu" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ -0.48884317, 0, 0 ], [ 0, -0.411658, 0 ], [ 0, 0, -1.0847213 ] ]
-23.364144
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00497077, 0, 0 ], [ 0.00497077, 0, 0 ], [ -0.00497077, 0, 0 ], [ 0.00497077, 0, 0 ], [ 0.00582693, 0, 0 ], [ -0.00582693, 0, 0 ], [ 0.00582693, 0, 0 ], [ -0.00582693, 0, 0 ] ]
-0
-0.000017
pbe
true
c22750970c25e1d58155c955ec219c09_65_Cu4I4
[ "Cu", "H" ]
4
A3B
CuH3
Cu1 H3
2
[ 1, 1, 1 ]
3
[ [ 2.27312749, 0, 0 ], [ 0, 4.52575367, 0 ], [ -1.13656374, -2.26287683, 4.09577209 ] ]
agm001282230
[ [ -0.0000011328533094588502, 1.8546207744171082, 3.0394197144444806 ], [ 1.136563745, 1.3896614029093044, 0 ], [ 1.1365648828533093, -0.4082605887574334, 1.056352375555519 ], [ 1.1365637499999999, -2.0817322721472227, 4.09577209 ] ]
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
[ "H", "H", "H", "Cu" ]
2023-11-16 06:57:59
[ 0.25, 0.75 ]
[ [ -3.4069097, 0, 0 ], [ 0, -3.0299861, 0 ], [ 0, 0, -3.3498337 ] ]
-12.326359
[ 0, 0, 0, 0 ]
[ [ 0, -0.00405791, 0.00220127 ], [ 0, 0.00225965, 0 ], [ 0, -0.00405791, -0.00220127 ], [ 0, 0.00585617, 0 ] ]
0
0.830416
pbe
true
cb2741eda99e03334f1bbd6d244c2b23_44_Cu1H3
[ "F", "Nb" ]
21
A5B2
F5Nb2
F15 Nb6
2
[ 1, 1, 1 ]
3
[ [ 6.8239173, 0, -2.4126191 ], [ -3.41195865, 5.90968573, -2.4126191 ], [ 0, 0, 7.23785729 ] ]
mp-466
[ [ 3.41195865, 0, 2.412619095 ], [ -1.705979325, 2.954842865, 2.412619095 ], [ 1.705979325, 2.954842865, -2.4126191 ], [ 0.8522413858484685, 4.43183224037628, 2.41261906837454 ], [ 3.4119586158804136, 2.9539788098494166, 2.41261906837454 ], [ 4.264199967609295, 1.47785348962372, -2.4126191 ], [ 2.559717264151532, 1.47785348962372, 2.1625459867280483e-8 ], [ 1.7064782215938028, 0, 4.824532646171128 ], [ 3.411958626742262e-8, 2.9557069201505834, 2.1625459867280483e-8 ], [ 0.8532391107969014, 1.47785348962372, 2.4133245689495695 ], [ -0.8522413176092958, 4.43183224037628, -2.4126191 ], [ -0.8532391107969014, 1.47785348962372, 4.824532646171128 ], [ -2.5587195392030986, 4.43183224037628, 0.0007055438288727789 ], [ 2.5587195392030986, 4.43183224037628, -0.0007054789495688496 ], [ 5.117439078406197, 0, 0.0007055438288727789 ], [ 2.5952449318668, 4.495096076181359, -3.6702305825424 ], [ 1.6334274362663999, 0, 1.15500761506392 ], [ 5.1904898637336, 0, 3.6702305749360793 ], [ -2.5952449318668, 4.495096076181359, 3.6702305749360793 ], [ -0.8167137181331999, 1.41458965381864, 1.15500761506392 ], [ 0.8167137181331999, 1.41458965381864, -1.1550076174576 ] ]
[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}]
[ "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb" ]
2011-05-17 06:39:41
[ 0.7142857142857143, 0.2857142857142857 ]
[ [ -0.04410411, 0, 0 ], [ 0, -0.04410411, 0 ], [ 0, 0, -0.04410411 ] ]
-145.361082
[]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00063399, 0.00036604, 0 ], [ 0, 0.00073207, 0 ], [ 0.00063399, -0.00036604, 0 ], [ -0.00063399, -0.00036604, 0 ], [ -0.00042266, 0, 0.00059773 ], [ 0, -0.00073207, 0 ], [ -0.00021133, -0.00036604, -0.00059773 ], [ -0.00063399, 0.00036604, 0 ], [ 0.00021133, -0.00036604, 0.00059773 ], [ -0.00021133, 0.00036604, -0.00059773 ], [ 0.00021133, 0.00036604, 0.00059773 ], [ 0.00042266, 0, -0.00059773 ], [ 0.00140881, 0.00244013, -0.00199236 ], [ -0.00281762, 0, -0.00199236 ], [ 0.00281762, 0, 0.00199236 ], [ -0.00140881, 0.00244013, 0.00199236 ], [ 0.00140881, -0.00244013, -0.00199236 ], [ -0.00140881, -0.00244013, 0.00199236 ] ]
null
2.441148
pbe
true
f589a744825cdf15ed8821a67a3dd8df_229_Nb6F15
[ "F", "Pa" ]
4
A3B
F3Pa
Pa1 F3
2
[ 1, 1, 1 ]
3
[ [ 3.64460536, 0, 0 ], [ 0, 3.64583399, 0 ], [ 0, 0, 3.64611472 ] ]
agm001829931
[ [ 1.82230268, 0, 2.126406083251616 ], [ 0, 0, 0.3036840928835616 ], [ 0, 1.822916995, 2.127065300792992 ], [ 1.82230268, 1.822916995, 0.3043332106871632 ] ]
[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}]
[ "Pa", "F", "F", "F" ]
2023-11-16 06:57:59
[ 0.75, 0.25 ]
[ [ 2.7643018, 0, 0 ], [ 0, 2.247326, 0 ], [ 0, 0, 2.2399826 ] ]
-28.033031
[ 1.813, -0.01, -0.01, -0.01 ]
[ [ 0, 0, -0.00013216 ], [ 0, 0, 0.00108411 ], [ 0, 0, -0.00003117 ], [ 0, 0, -0.00092078 ] ]
1.993566
1.549684
pbe
true
515798d0bfff4b5218f7d11d1eb28100_221_Pa1F3
[ "Fe", "I" ]
3
A2B
FeI2
Fe1 I2
2
[ 1, 1, 1 ]
3
[ [ 1.928148424, 1.113217012, 6.404962774 ], [ -1.928148424, 1.113217012, 6.404962774 ], [ 0, -2.226434023, 6.404962774 ] ]
oqmd-5993156
[ [ 0, 0, 0 ], [ -3.243988196049804e-17, -9.66602650770829e-17, 5.01803 ], [ -5.98196498253408e-17, -1.0334520547276617e-16, 14.196859999999996 ] ]
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]
[ "Fe", "I", "I" ]
2024-11-01 00:00:00
[ 0.3333333333333333, 0.6666666666666666 ]
[ [ 102.98065161, 0, 0 ], [ 0, 102.98065161, 0 ], [ 0, 0, 128.22619654 ] ]
-10.9558
[ 3.036, 0.148, 0.148 ]
[ [ 0, 0, 0 ], [ 0, 0, -2.091074 ], [ 0, 0, 2.091074 ] ]
3.60493
null
pbe
true
4d8323b2ce0b1552c46a61d03935392a_166_Fe1I2
[ "Fe", "I" ]
32
AB
FeI
Fe16 I16
2
[ 1, 1, 1 ]
3
[ [ 8.59847622, 0, 0 ], [ 0, 11.67930402, 0 ], [ 0, 0, 8.33401722 ] ]
agm004444356
[ [ 0, 10.50528274416053, 0 ], [ 0, 1.1740212758394701, 0 ], [ 2.149619055, 9.93349929083947, 2.083504305 ], [ 2.149619055, 7.58545673916053, 2.083504305 ], [ 0, 4.66563073416053, 4.16700861 ], [ 0, 7.01367328583947, 4.16700861 ], [ 2.149619055, 4.09384728083947, 6.250512915 ], [ 2.149619055, 1.7458047291605296, 6.250512915 ], [ 4.29923811, 10.50528274416053, 4.16700861 ], [ 4.29923811, 1.1740212758394701, 4.16700861 ], [ 6.448857165, 9.93349929083947, 6.250512915 ], [ 6.448857165, 7.58545673916053, 6.250512915 ], [ 4.29923811, 4.66563073416053, 0 ], [ 4.29923811, 7.01367328583947, 0 ], [ 6.448857165, 4.09384728083947, 2.083504305 ], [ 6.448857165, 1.7458047291605296, 2.083504305 ], [ 2.3707935315384745, 0, 0 ], [ 6.227682688461526, 0, 0 ], [ 8.377301743461526, 8.759478015, 2.083504305 ], [ 4.520412586538474, 8.759478015, 2.083504305 ], [ 2.3707935315384745, 5.83965201, 4.16700861 ], [ 6.227682688461526, 5.83965201, 4.16700861 ], [ 8.377301743461526, 2.919826005, 6.250512915 ], [ 4.520412586538474, 2.919826005, 6.250512915 ], [ 6.670031641538475, 0, 4.16700861 ], [ 1.9284445784615256, 0, 4.16700861 ], [ 4.078063633461525, 8.759478015, 6.250512915 ], [ 0.22117447653847438, 8.759478015, 6.250512915 ], [ 6.670031641538475, 5.83965201, 0 ], [ 1.9284445784615256, 5.83965201, 0 ], [ 4.078063633461525, 2.919826005, 2.083504305 ], [ 0.22117447653847438, 2.919826005, 2.083504305 ] ]
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]
[ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 2.88399, 0, 0 ], [ 0, 2.582655, 0 ], [ 0, 0, 2.588292 ] ]
-150.282992
[ 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 2.826, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087, 0.087 ]
[ [ 0, 0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, 0.00254703, 0 ], [ 0, 0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, 0.00254703, 0 ], [ 0, 0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, 0.00254703, 0 ], [ 0, 0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, -0.00254703, 0 ], [ 0, 0.00254703, 0 ], [ -0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ -0.00436166, 0, 0 ], [ -0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ -0.00436166, 0, 0 ], [ -0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ -0.00436166, 0, 0 ], [ -0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ 0.00436166, 0, 0 ], [ -0.00436166, 0, 0 ] ]
48.00015
19.320127
pbe
true
848e04b1520c774198356d505dae2112_70_Fe16I16
[ "In", "Si" ]
4
AB
InSi
In2 Si2
2
[ 1, 1, 1 ]
3
[ [ 3.7381886, -0.00242094, 0.00173875 ], [ -1.8668167, 3.23863317, 0.0037694 ], [ -0.00289011, -0.01123866, 7.69402309 ] ]
agm002022033
[ [ 1.8681021952389802, 1.0715893486612607, 4.3700232500814975 ], [ 0.0003795947610199158, 2.1533842213387393, 3.3295079899185023 ], [ -0.002324784610763229, 2.149434251882029, 6.458225180827208 ], [ 1.8708065746107632, 1.075539318117971, 1.2413060591727925 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
[ "Si", "Si", "In", "In" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 3.2099607, 0.0003519, 0.0029039 ], [ 0.0003517, 3.214023, -0.00218512 ], [ 0.00290431, -0.00218501, 3.4459364 ] ]
-15.559096
[ 0, 0, 0, 0 ]
[ [ 0.00002833, 0.00007357, -0.00384217 ], [ -0.00002833, -0.00007357, 0.00384217 ], [ 0.0011803, -0.00048831, -0.00208863 ], [ -0.0011803, 0.00048831, 0.00208863 ] ]
0
0.883217
pbe
true
349e39b43a8a52fd36ac4de166ab03f1_164_In2Si2
[ "In", "Sn" ]
12
A11B
In11Sn
In11 Sn1
2
[ 1, 1, 1 ]
3
[ [ 3.2187711, 0, 0 ], [ 0, 9.40275186, -5.42865435 ], [ 0, 0, 10.85730971 ] ]
agm005539693
[ [ 0, 4.70137593, -2.714327175 ], [ 0, 0, 5.428654855 ], [ 0, 4.70137593, 2.7143276799999994 ], [ 1.60938555, 1.5968643649253145, 2.7658694967788393 ], [ 1.60938555, 3.193766434885587, 1.1724324100458315e-7 ], [ 1.60938555, 7.8058874950746855, -2.6627959906317322 ], [ 1.60938555, 1.5968643649253145, 8.091451350631731 ], [ 1.60938555, 6.208985425114413, 5.428655242756758 ], [ 1.60938555, 7.8058874950746855, 2.6627858632211594 ], [ 0, 6.26849497149876, 3.3666632951026533e-7 ], [ 0, 3.1342568885012403, 5.428655023333669 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
[ "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Sn" ]
2023-11-16 06:57:59
[ 0.9166666666666666, 0.08333333333333333 ]
[ [ 5.04599, 0, 0 ], [ 0, 4.7028556, 2.5e-7 ], [ 0, 2.5e-7, 4.70281 ] ]
-33.864595
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00183152, 0.00317227 ], [ 0, 0.00366304, 0 ], [ 0, -0.00183152, 0.00317227 ], [ 0, 0.00183152, -0.00317227 ], [ 0, -0.00366304, 0 ], [ 0, -0.00183152, -0.00317227 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000017
3.937095
pbe
true
9860f4af58cacaa71b57561f7f858991_191_In11Sn1
[ "K", "W" ]
4
AB
KW
K2 W2
2
[ 1, 1, 1 ]
3
[ [ 3.35698513, 0, 0 ], [ 0, 3.35662692, 0.01684077 ], [ 0, 3.42082607, 11.06556315 ] ]
agm004157584
[ [ 0, 3.4033867888613947, 0.787561308672389 ], [ 1.678492565, 5.036329873638605, 7.54108240132761 ], [ 0, 3.3779019554229373, 4.686471026630084 ], [ 1.678492565, 1.7051877870770626, 3.625331913369916 ] ]
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}]
[ "K", "K", "W", "W" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 3.1795456, 0, 0 ], [ 0, 3.1109078, 0.07372512 ], [ 0, 0.07372529, 3.0768478 ] ]
-24.185605
[ 0, 0, 0, 0 ]
[ [ 0, -0.00429145, 0.0018698 ], [ 0, 0.00429145, -0.0018698 ], [ 0, 0.0011942, 0.00908268 ], [ 0, -0.0011942, -0.00908268 ] ]
0
3.337054
pbe
true
b4a64e36aebe21297004cc88bdedba60_11_K2W2
[ "Mg", "Ni" ]
16
A5B3
Mg5Ni3
Mg10 Ni6
2
[ 1, 1, 1 ]
3
[ [ 7.41852295, -0.0394757, -0.08281993 ], [ -5.74971045, 5.05443551, -0.03381076 ], [ -0.91025136, -2.65068398, 7.09475506 ] ]
agm005523475
[ [ 1.2236055019076197, 3.774979433299663, -0.0631255509627868 ], [ -0.4711742450886772, -1.4107545821600966, 7.041173632941276 ], [ 0.8874363739576187, -0.8882376751095358, 3.6035752898925044 ], [ -0.1350131127226231, 3.2523875068890296, 3.374764940532673 ], [ -3.296836442045046, 1.5854510409743938, 5.911379693535415 ], [ 4.04894091890706, 0.7790554738773655, 1.0669509118589071 ], [ -2.7969121529771686, 2.4127723680240143, 3.3681229617591786 ], [ 3.5493423267470265, -0.04863295770168204, 3.6101121131783316 ], [ 4.624811498810138, -1.9593478385191285, 5.9783276845051345 ], [ -3.8725550023905355, 4.323672454213799, 1.0000222679349535 ], [ 1.786290263020731, 2.109932314882116, 1.9546035637767076 ], [ -1.03412672244168, 0.25443047110769207, 5.023556173151509 ], [ 1.8923365789909876, -0.789958224079157, 6.099505845559334 ], [ -1.1397685941906446, 3.1542920695165737, 0.8786356925017761 ], [ -0.8713204280460968, 0.3702784948800773, 2.071226227313974 ], [ 1.6233547532633805, 1.9939180007840043, 4.906847697380548 ] ]
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
[ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg" ]
2023-11-16 06:57:59
[ 0.625, 0.375 ]
[ [ -2.8448262, 0.02017805, -0.00846979 ], [ 0.02017724, -2.851621, 0.01187517 ], [ -0.00846945, 0.0118757, -2.8635473 ] ]
-52.288428
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00235778, 0.00106545, 0.00008578 ], [ -0.00344801, -0.0004748, -0.00051661 ], [ 0.00677527, 0.00463374, -0.00022136 ], [ -0.00869098, -0.00313097, 0.00003894 ], [ -0.0014945, -0.00290479, -0.0058776 ], [ 0.00393135, 0.00085198, 0.00618918 ], [ -0.0028386, 0.00203381, 0.00061439 ], [ 0.00402541, -0.00247694, -0.00076024 ], [ -0.00188035, 0.00037532, -0.00246683 ], [ -0.00082093, 0.00013802, 0.00249474 ], [ 0.00035974, 0.00162359, -0.00037649 ], [ 0.00244051, -0.00301347, 0.00011825 ], [ 0.00167459, -0.00014782, 0.00080556 ], [ -0.00136683, 0.00010415, -0.00092292 ], [ -0.00195597, -0.00047539, -0.00022011 ], [ 0.00093152, 0.00179811, 0.00101531 ] ]
0
7.382155
pbe
true
85bf36f7765e11ec7f380fa2f4334b42_2_Mg10Ni6
[ "Mg", "Os" ]
3
A2B
Mg2Os
Mg2 Os1
2
[ 1, 1, 1 ]
3
[ [ 4.56985277, 0, 0 ], [ -2.28492638, 3.95760859, 0 ], [ 0, 0, 2.7021516 ] ]
agm003796029
[ [ -1.951593068279246e-8, 2.6384057398586953, 0.934395133201236 ], [ 2.2849264095159305, 1.3192028501413047, 1.767756466798764 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]
[ "Mg", "Mg", "Os" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.3333333333333333 ]
[ [ 3.7949288, 0, 0 ], [ 0, 3.7949288, 0 ], [ 0, 0, 4.112199 ] ]
-13.989608
[ 0, 0, 0 ]
[ [ 0, 0, -0.00245274 ], [ 0, 0, 0.00245274 ], [ 0, 0, 0 ] ]
-0.000005
1.516531
pbe
true
c284d3480f7ce6b22419ffd34278b4d4_164_Mg2Os1
[ "Mg", "Rb" ]
4
A3B
Mg3Rb
Rb1 Mg3
2
[ 1, 1, 1 ]
3
[ [ 5.1691467, 0, 0 ], [ 0, 5.1691467, 0 ], [ 0, 0, 5.1691467 ] ]
agm003809696
[ [ 0, 2.58457335, 2.58457335 ], [ 2.58457335, 0, 2.58457335 ], [ 2.58457335, 2.58457335, 0 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
[ "Mg", "Mg", "Mg", "Rb" ]
2023-11-16 06:57:59
[ 0.75, 0.25 ]
[ [ 0.5549795, 0, 0 ], [ 0, 0.5549795, 0 ], [ 0, 0, 0.5549795 ] ]
-4.340197
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000004
2.298947
pbe
true
e30aa831e25901618827dc6d4cbccdc4_221_Rb1Mg3
[ "N", "Ti" ]
23
A12B11
N12Ti11
Ti11 N12
2
[ 1, 1, 1 ]
3
[ [ 7.53830345, -0.00000223, 0 ], [ -3.76914979, 6.5283634, 0 ], [ 0, 0, 20.76284904 ] ]
agm2000049824
[ [ 5.5159964876865315, 2.1574186796678507, 10.203149922687281 ], [ 2.9119491178899444, 3.6982710661984104, 10.203147846402377 ], [ 2.879517535070889, 0.6726847316341928, 10.203178367790464 ], [ -1.7468365708964098, 4.370936614804242, 10.20315573628501 ], [ 0.8571821533468736, 2.8300835754459275, 10.203126253039375 ], [ 0.889636539535704, 5.85567611194757, 10.203173592335185 ], [ 3.769151725, -0.000001115, 11.155181987978217 ], [ -1.884574895, 3.2641817, 11.155252374036461 ], [ 1.8845768299999999, 3.264180585, 11.155190708374814 ], [ 0.0000012523084888526851, 4.352241545094552, 7.785228117499351 ], [ 3.769152407691511, 2.1761196249054477, 7.785236837895948 ], [ 0, 0, 13.548077293075782 ], [ 2.1663265130477614, 1.9101029149372388, 8.827742602621704 ], [ 4.800912165969968, 0.9210454568464309, 8.827747378076982 ], [ 4.340187599312414, 3.6971810600279227, 8.827679898817602 ], [ 1.6028207017015315, 4.618254011629182, 8.827738450051895 ], [ -1.0317645366120312, 5.607318063365776, 8.82775651373056 ], [ -0.5710434752649437, 2.831184614544875, 8.827647924030082 ], [ 3.769151725, -0.000001115, 13.156350018578852 ], [ -1.884574895, 3.2641817, 13.156464421877063 ], [ 1.8845768299999999, 3.264180585, 13.156390298505992 ], [ 0.0000012523084888526851, 4.352241545094552, 11.267072150940816 ], [ 3.769152407691511, 2.1761196249054477, 11.267075680625151 ] ]
[{"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
[ "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]
2023-11-16 06:57:59
[ 0.5217391304347826, 0.4782608695652174 ]
[ [ 0.16066335, -0.00000221, 0 ], [ 0.00000221, 0.16066335, 0 ], [ 0, 0, -0.47889617 ] ]
-176.928446
[ -0.019, -0.019, -0.019, -0.019, -0.019, -0.019, 0.021, 0.021, 0.021, -0.012, -0.012, 1.428, 0.222, 0.222, 0.222, 0.222, 0.222, 0.222, -1.177, -1.177, -1.177, 0.151, 0.151 ]
[ [ -0.00053295, -0.00208898, 0.0012174 ], [ 0.00207558, 0.00058294, 0.0012174 ], [ -0.00154263, 0.00150604, 0.0012174 ], [ 0.00053295, 0.00208898, 0.0012174 ], [ -0.00207558, -0.00058294, 0.0012174 ], [ 0.00154263, -0.00150604, 0.0012174 ], [ 0, 0, -0.00025588 ], [ 0, 0, -0.00025588 ], [ 0, 0, -0.00025588 ], [ 0, 0, -0.00607865 ], [ 0, 0, -0.00607865 ], [ 0, 0, -0.0020487 ], [ -0.00091679, -0.00173989, -0.00153004 ], [ 0.00196518, 0.00007598, -0.00153004 ], [ -0.00104839, 0.00166391, -0.00153004 ], [ 0.00091679, 0.00173989, -0.00153004 ], [ -0.00196518, -0.00007598, -0.00153004 ], [ 0.00104839, -0.00166391, -0.00153004 ], [ 0, 0, 0.00434009 ], [ 0, 0, 0.00434009 ], [ 0, 0, 0.00434009 ], [ 0, 0, 0.00191459 ], [ 0, 0, 0.00191459 ] ]
-0.61505
12.41725
pbe
true
cf623e49d2aeb0a50418296505c656bd_168_Ti11N12
[ "Np", "Zn" ]
6
A5B
NpZn5
Np1 Zn5
2
[ 1, 1, 1 ]
3
[ [ 5.32597996, 0.00026035, 0.00023373 ], [ 2.66321542, 4.61234058, 0.00022527 ], [ 2.66325596, 1.53764454, 4.34830401 ] ]
agm002326105
[ [ 2.6632609911908314, 1.5376568841642055, 4.3482478758814995 ], [ 3.9946251733758062, 3.8438864672045283, 2.7179325387439226 ], [ 5.326297883261854, 1.537619644729201, 2.717906034733919 ], [ 6.65793549096723, 3.8441024002120834, 2.7181026411852245 ], [ 5.32623314164285, 3.075156635004078, 0.5436633476827601 ], [ 2.66302000326241, 1.5375638535390839, 1.0871900962619732 ] ]
[{"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Np", "Zn", "Zn", "Zn", "Zn", "Zn" ]
2023-11-16 06:57:59
[ 0.16666666666666666, 0.8333333333333334 ]
[ [ 4.220443, -0.01095478, -0.00663481 ], [ -0.01095485, 4.230421, -0.00208208 ], [ -0.00663483, -0.00208183, 4.2546697 ] ]
-18.427407
[ 3.911, -0.001, -0.001, -0.001, -0.001, -0.004 ]
[ [ -0.00013622, 0.0001, 0.00016175 ], [ 0.00296997, -0.0015592, -0.00114496 ], [ -0.00010497, 0.00316702, -0.00103719 ], [ -0.00263253, -0.00161186, -0.00111573 ], [ -0.00008136, -0.00001318, 0.00331448 ], [ -0.00001489, -0.00008277, -0.00017836 ] ]
4.11152
6.904684
pbe
true
ab228205783b6fea386d73d7de3191e3_216_Np1Zn5
[ "O", "Tb" ]
6
AB
OTb
Tb3 O3
2
[ 1, 1, 1 ]
3
[ [ 3.37104065, 0, 0 ], [ 0, 3.37104065, 0 ], [ 0, 0, 19.99268889 ] ]
agm2000122470
[ [ 1.685520325, 1.685520325, 12.364291112525601 ], [ 1.685520325, 1.685520325, 7.628397977401288 ], [ 0, 0, 9.996344445 ], [ 0, 0, 12.492688758895627 ], [ 0, 0, 7.499999931177485 ], [ 1.685520325, 1.685520325, 9.996344445 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]
[ "Tb", "Tb", "Tb", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 0.3016902, 0, 0 ], [ 0, 0.3016902, 0 ], [ 0, 0, -0.41085255 ] ]
-44.483118
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.00007897 ], [ 0, 0, 0.00007897 ], [ 0, 0, 0 ], [ 0, 0, 0.00193953 ], [ 0, 0, -0.00193953 ], [ 0, 0, 0 ] ]
0.00004
2.186323
pbe
true
232c0a6344bcdec7e1bd84faa3f41fe6_123_Tb3O3
[ "O", "Ta" ]
4
AB
OTa
Ta2 O2
2
[ 1, 1, 1 ]
3
[ [ 15.39180738, 0, 0 ], [ -7.69590369, 13.3296962, 0 ], [ 0, 0, 7.26995406 ] ]
agm1000008979
[ [ 4.001288801112367, 6.435790467202238, 7.213440054321021 ], [ 3.996802397097246, 6.439782178026291, 3.691238259376312 ], [ 3.8125389902523916, 6.83201448707458, 1.8166811139020964 ], [ 3.581177345456069, 6.9518052676968916, 5.453532846955549 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "O", "O", "Ta", "Ta" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ -0.05758534, 0.00091639, 0.00001864 ], [ 0.00091639, -0.05851673, -0.00016029 ], [ 0.00001864, -0.0001603, 0.02485026 ] ]
-32.920097
[ -0.054, -0.053, 1.802, 0.703 ]
[ [ 0.00022882, 0.000553, -0.00256448 ], [ -0.00012987, 0.00097938, 0.00264303 ], [ 0.00079425, -0.00029018, -0.00025943 ], [ -0.00089321, -0.0012422, 0.00018088 ] ]
4.002488
-0.104754
pbe
true
48852e938bdc60652d34ff4b5b4089d9_1_Ta2O2
[ "P", "Rh" ]
3
A2B
P2Rh
P2 Rh1
2
[ 1, 1, 1 ]
3
[ [ 4.46298426, 0.00698848, 1e-8 ], [ 1.89033178, 4.04288549, 1e-8 ], [ -3.17665964, -2.02493802, 2.39306016 ] ]
agm003835315
[ [ 1.0315096844233573, 0.6575281600288219, 2.393060173247159 ], [ 2.1451467155766424, 1.3674077899711783, 6.752841200000001e-9 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "P", "P", "Rh" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.3333333333333333 ]
[ [ 5.216253, -0.38519993, -0.00000395 ], [ -0.38519993, 5.5749993, -0.00000251 ], [ -0.00000395, -0.00000251, 5.8205276 ] ]
-17.74896
[ 0, 0, 0 ]
[ [ 0.00402525, 0.00256586, 0 ], [ -0.00402525, -0.00256586, 0 ], [ 0, 0, 0 ] ]
-0.000011
1.97013
pbe
true
c8906789cccddac3e4f168344bbe00ec_139_P2Rh1
[ "S", "Ta" ]
16
A5B3
S5Ta3
Ta6 S10
2
[ 1, 1, 1 ]
3
[ [ 8.36360412, 1.10023663, 0 ], [ -4.6833053, 7.01646108, 0 ], [ 0, 0, 18.69191866 ] ]
agm2000047920
[ [ 2.8341338131715763, 1.6666235010924546, 7.977405271217909 ], [ 1.7748640806771145, 7.7031381534749555, 11.107868181174183 ], [ -3.357200259235019, 5.7135378098072325, 7.72730515651687 ], [ -0.6135947600117723, 3.230233973849709, 7.977640976312211 ], [ 4.624661408058375, 6.4107120462630185, 11.107748365975572 ], [ 6.509741098723098, 1.2393458601666525, 7.727336745859405 ], [ -0.7907896608747729, 5.986235343721745, 10.267835412351868 ], [ 5.023715101115042, 3.34954900315744, 10.267638960286753 ], [ 2.135729679132725, 4.710078167388654, 8.719287709752495 ], [ 0.8262376893249949, 1.8220170022808808, 11.341471369223465 ], [ 1.8361348173975616, 0.2988466754345764, 9.83079910140485 ], [ -0.9850246326074594, 1.5781607211821156, 9.83081667180839 ], [ 3.0071366280166636, 6.63233220508155, 9.277266902762873 ], [ -2.3307336039472495, 4.323144459273378, 9.36266541922156 ], [ 4.787529058999829, 1.095266597009284, 9.362710279826345 ], [ 0.47955106795415725, 1.0576624989762318, 7.649552756305241 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
[ "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta" ]
2023-11-16 06:57:59
[ 0.625, 0.375 ]
[ [ 0.1873379, -0.00773967, -0.00192734 ], [ -0.00773962, 0.16769964, -0.00523688 ], [ -0.00192719, -0.00523687, -0.23604806 ] ]
-123.011255
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00068215, -0.00134801, 0.00236358 ], [ 0.00366708, -0.00092722, -0.00673672 ], [ -0.00436803, 0.00160245, 0.0029012 ], [ -0.0006578, -0.00151009, 0.00158378 ], [ -0.00329439, 0.00284959, -0.00610057 ], [ 0.00360429, -0.00211609, 0.00266928 ], [ -0.00144555, -0.0010204, -0.00175223 ], [ 0.0011872, -0.00178668, -0.0018413 ], [ -0.00035398, -0.00058089, 0.00525529 ], [ -0.00206359, -0.00442782, 0.00047068 ], [ 0.0046422, -0.00039167, 0.00039458 ], [ -0.0040566, 0.0037694, 0.00111931 ], [ 0.00044224, -0.00048673, -0.00113172 ], [ 0.00277371, 0.00088285, -0.0009102 ], [ -0.00042328, 0.00335751, -0.00077128 ], [ 0.00102867, 0.00213381, 0.00248631 ] ]
0
5.60729
pbe
true
2c2d5555c98dac32b832a6e3cfc3cab6_8_Ta6S10
[ "Sb", "Tl" ]
8
A5B3
Sb5Tl3
Tl3 Sb5
2
[ 1, 1, 1 ]
3
[ [ 7.16130619, 0, 0 ], [ -3.58065309, 6.20187308, 0 ], [ 0, 0, 18.96068202 ] ]
agm2000116010
[ [ 1.9676006002889217, 0, 10.037051282993827 ], [ -0.9838004419968123, 1.7039923511026676, 10.037050145352904 ], [ 2.59685254783605, 4.497880790916064, 10.037050334959725 ], [ -3.247319791058776e-8, 4.134582074006244, 11.292572849987188 ], [ 3.5806531324731976, 2.0672910059937566, 11.292573039594009 ], [ -3.247319791058776e-8, 4.134582074006244, 7.9072697326720816 ], [ 3.5806531324731976, 2.0672910059937566, 7.9072697326720816 ], [ 0, 0, 7.331890961768185 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
[ "Sb", "Sb", "Sb", "Sb", "Sb", "Tl", "Tl", "Tl" ]
2023-11-16 06:57:59
[ 0.625, 0.375 ]
[ [ 0.49415532, 0, 0 ], [ 0, 0.49415532, 0 ], [ 0, 0, -0.11910339 ] ]
-26.479557
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00058001, 0, 0.00101756 ], [ 0.00029001, -0.00050231, 0.00101756 ], [ 0.00029001, 0.00050231, 0.00101756 ], [ 0, 0, -0.00093418 ], [ 0, 0, -0.00093418 ], [ 0, 0, 0.0018499 ], [ 0, 0, 0.0018499 ], [ 0, 0, -0.00488412 ] ]
0
0.707297
pbe
true
9869d01481fc1b8d3d46e3d4231203bd_157_Tl3Sb5
[ "Se", "Tl" ]
6
A2B
Se2Tl
Tl2 Se4
2
[ 1, 1, 1 ]
3
[ [ 5.49310435, 0, 0 ], [ 0, 5.5099842, 0 ], [ 0, 0, 18.2876643 ] ]
agm2000125448
[ [ 2.746552175, 2.7549921, 10.533360338296596 ], [ 0, 0, 7.754303778826761 ], [ 0, 1.155256181977674, 10.787664391889606 ], [ 0, 4.3547280180223265, 10.787664391889606 ], [ 2.746552175, 3.9102483370775163, 7.500000090987036 ], [ 2.746552175, 1.599735862922484, 7.500000090987036 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
[ "Tl", "Tl", "Se", "Se", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.3333333333333333 ]
[ [ 2.1170552, 0, 0 ], [ 0, 0.8067599, 0 ], [ 0, 0, 0.01370257 ] ]
-18.965551
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0.02351591 ], [ 0, 0, -0.02351591 ], [ 0, 0.01443333, -0.0043625 ], [ 0, -0.01443333, -0.0043625 ], [ 0, 0.01443333, 0.0043625 ], [ 0, -0.01443333, 0.0043625 ] ]
0
3.965931
pbe
true
b6906cc149845b80b8b987edc88fbcf6_59_Tl2Se4
[ "Sr", "Zn" ]
19
A17B2
Sr2Zn17
Sr2 Zn17
2
[ 1, 1, 1 ]
3
[ [ 6.93865591, -0.08298162, -0.07324427 ], [ 0.90162216, 6.8803277, -0.07324427 ], [ 0.90162216, 0.78168629, 6.83617148 ] ]
agm003286500
[ [ 2.966230951489741, 2.5716560252068503, 2.2698891625626447 ], [ 5.775669278510258, 5.007376344793149, 4.419793777437356 ], [ 5.255558942461229, 4.556452291654692, 0.9869917842855651 ], [ 2.2746760303036657, 4.9833960366039385, 4.398627397912428 ], [ 7.872848346279184, 6.82558378506579, 6.024646574044814 ], [ 0.8690518837208151, 0.7534485849342087, 0.6650363659551856 ], [ 0.45081108, 0.390843145, 3.41808574 ], [ 0.45081108, 3.44016385, -0.036622135 ], [ 3.469327955, -0.04149081, -0.036622135 ], [ 2.6604687179008497, 4.851617386912731, -0.07324427 ], [ 5.17980935209915, 0.16893318455626438, 1.93976453734573 ], [ 0.90162216, 2.5584817985310044, 4.82316267265427 ], [ 5.17980935209915, 1.9457286930872686, -0.07324427 ], [ 2.6604687179008497, 0.5297714854437356, 4.82316267265427 ], [ 0.90162216, 5.103532191468995, 1.93976453734573 ], [ 6.467224199696334, 2.5956363333960613, 2.2910555420875722 ], [ 3.486341287538772, 3.022580078345308, 5.702691155714435 ], [ 3.486341287538772, 6.033882767591579, 2.2910555420875722 ], [ 5.255558942461229, 1.5451496024084206, 4.398627397912428 ] ]
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Sr", "Sr", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]
2023-11-16 06:57:59
[ 0.10526315789473684, 0.8947368421052632 ]
[ [ 3.8717487, -0.0369897, -0.0326492 ], [ -0.0369897, 3.8823445, -0.02830613 ], [ -0.0326492, -0.02830613, 3.889429 ] ]
-28.256527
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00045604, 0.00039538, 0.00034898 ], [ -0.00045604, -0.00039538, -0.00034898 ], [ 0.00216802, 0.00187963, 0.00121959 ], [ 0.00173635, 0.00194145, 0.00171364 ], [ 0.00052225, 0.00045278, 0.00039965 ], [ -0.00052225, -0.00045278, -0.00039965 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00155353, 0.00179189, 0 ], [ 0.00155353, -0.00022251, -0.00177802 ], [ 0, -0.00156938, 0.00177802 ], [ 0.00155353, -0.00179189, 0 ], [ -0.00155353, 0.00022251, 0.00177802 ], [ 0, 0.00156938, -0.00177802 ], [ -0.00173635, -0.00194145, -0.00171364 ], [ -0.00216802, -0.00187963, -0.00121959 ], [ -0.00216802, -0.00144355, -0.00171364 ], [ 0.00216802, 0.00144355, 0.00171364 ] ]
0.000001
6.647624
pbe
true
aae9af3f20f5f4e3112ba073cd077b20_166_Sr2Zn17
[ "Tc", "Tl" ]
16
A5B3
Tc5Tl3
Tl6 Tc10
2
[ 1, 1, 1 ]
3
[ [ 11.77406618, -1.00597987, -1.46142327 ], [ -9.86688704, 5.39481784, 2.12081357 ], [ -2.71620475, -0.40746177, 6.63209056 ] ]
agm005519873
[ [ 0.832398604900541, 3.269418517440373, 1.6216097813414583 ], [ -1.6511878611331374, 0.7127586404560805, 5.670918529152142 ], [ 1.552180351439972, 0.4204812145465215, 3.6311669446536596 ], [ -2.371461561113027, 3.561874642989934, 3.6615094331197535 ], [ -2.3642890824504397, 2.177613193829016, 0.9217081922036602 ], [ 1.5452165389782384, 1.8047821820520857, 6.370961858273453 ], [ -5.688745073313952, 3.487035831553846, 4.870738430068288 ], [ 4.869664100820902, 0.4952991318771267, 2.4221491496414536 ], [ -3.5989789493738793, 4.000568149944725, 6.310077698172096 ], [ 2.7800947741548074, -0.018288762611857846, 0.982692169379862 ], [ 3.3296651198457274, 2.5087856844323393, 2.523975247863314 ], [ -4.148596943655922, 1.4734745567002, 4.768751209771088 ], [ 4.192938876689514, -0.5006912891499261, 5.133898321649833 ], [ -5.0118940639498675, 4.48303226612243, 2.1589050956355003 ], [ 6.805753434336503, 1.0292697139817515, 0.9661071813973764 ], [ -7.624867950313381, 2.9530733667824483, 6.326725560651066 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]
[ "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc" ]
2023-11-16 06:57:59
[ 0.625, 0.375 ]
[ [ 5.603248, 0.04076502, 0.20751104 ], [ 0.04076431, 5.685133, -0.05315744 ], [ 0.20751078, -0.05315681, 5.8351984 ] ]
-110.757087
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00000908, 0.00035643, 0.0015075 ], [ 0.00004881, -0.00031274, -0.00177819 ], [ 0.00403828, -0.00261931, -0.00510609 ], [ -0.00351515, 0.00254457, 0.00513611 ], [ -0.00362761, 0.00167108, -0.00101011 ], [ 0.00383118, -0.00195854, 0.0013589 ], [ -0.00560926, 0.00514741, -0.0074787 ], [ 0.00583608, -0.0051516, 0.00718972 ], [ 0.00400635, -0.00434455, 0.00252554 ], [ -0.00461751, 0.00459146, -0.002251 ], [ -0.00343868, 0.00073697, -0.00538682 ], [ 0.00317838, -0.00075624, 0.00579459 ], [ -0.00031424, -0.0008014, -0.00718177 ], [ -0.00027947, 0.00081568, 0.00682399 ], [ 0.00055124, -0.0010606, -0.00501781 ], [ -0.00009747, 0.00114138, 0.00487414 ] ]
0
10.403009
pbe
true
d0b7acd6fb5fc5e31610a054b4d22e67_2_Tl6Tc10
[ "Tl", "Tm" ]
4
A3B
Tl3Tm
Tm1 Tl3
2
[ 1, 1, 1 ]
3
[ [ 17.16957679, 0, 0 ], [ -8.5847884, 14.86928968, 0 ], [ 0, 0, 6.05470335 ] ]
agm1000003075
[ [ 3.895719109296952, 8.565501009733595, 4.603834645666488 ], [ 3.895719109296952, 8.565501009733595, 1.4508687043335118 ], [ 3.3672094041336424, 5.472223793605301, 3.027351675 ], [ 6.010929157272455, 7.135353546927508, 3.027351675 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
[ "Tl", "Tl", "Tl", "Tm" ]
2023-11-16 06:57:59
[ 0.75, 0.25 ]
[ [ -0.04545564, 0.0064395, 0 ], [ 0.00643949, -0.04896887, 0 ], [ 0, 0, 0.25768358 ] ]
-7.187661
[ 0.053, 0.053, 0.08, 0.367 ]
[ [ -0.00049948, 0.00034791, 0.00026478 ], [ -0.00049948, 0.00034791, -0.00026478 ], [ -0.00236052, -0.00266741, 0 ], [ 0.00335949, 0.00197159, 0 ] ]
1.019282
5.076247
pbe
true
4b4a15c7c035514a42f8db4903fabda8_6_Tm1Tl3
[ "Tl", "W" ]
16
AB
TlW
Tl8 W8
2
[ 1, 1, 1 ]
3
[ [ 10.6482, 0, 0 ], [ 0, 10.6482, 0 ], [ 0, 0, 3.09785 ] ]
agm004452099
[ [ 7.105543859999999, 3.827282526, 1.548925 ], [ 3.5426561399999996, 6.820917473999999, 1.548925 ], [ 6.820917473999999, 7.105543859999999, 1.548925 ], [ 3.827282526, 3.5426561399999996, 1.548925 ], [ 9.075247896, 8.989210439999999, 0 ], [ 1.5729521039999999, 1.6589895599999998, 0 ], [ 1.6589895599999998, 9.075247896, 0 ], [ 8.989210439999999, 1.5729521039999999, 0 ], [ 0.076773522, 6.860315814, 1.548925 ], [ 10.571426478, 3.7878841859999994, 1.548925 ], [ 3.7878841859999994, 0.076773522, 1.548925 ], [ 6.860315814, 10.571426478, 1.548925 ], [ 9.139030614, 5.617031982, 0 ], [ 1.5091693859999997, 5.031168018, 0 ], [ 5.031168018, 9.139030614, 0 ], [ 5.617031982, 1.5091693859999997, 0 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
[ "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "W", "W", "W", "W", "W", "W", "W", "W" ]
2023-11-16 06:57:59
[ 0.5, 0.5 ]
[ [ 6.3658876, 1e-8, 0 ], [ -1e-8, 6.3658876, 0 ], [ 0, 0, 6.656004 ] ]
-112.065232
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00230719, -0.00178416, 0 ], [ 0.00230719, 0.00178416, 0 ], [ 0.00178416, -0.00230719, 0 ], [ -0.00178416, 0.00230719, 0 ], [ -0.00160404, -0.00184231, 0 ], [ 0.00160404, 0.00184231, 0 ], [ 0.00184231, -0.00160404, 0 ], [ -0.00184231, 0.00160404, 0 ], [ 0.01865412, 0.01383243, 0 ], [ -0.01865412, -0.01383243, 0 ], [ -0.01383243, 0.01865412, 0 ], [ 0.01383243, -0.01865412, 0 ], [ -0.01888423, -0.01409164, 0 ], [ 0.01888423, 0.01409164, 0 ], [ 0.01409164, -0.01888423, 0 ], [ -0.01409164, 0.01888423, 0 ] ]
-0.000004
9.093871
pbe
true
2d33c688e27b2e66aa817a8ceaf0c11c_83_Tl8W8
[ "Ac", "B", "H" ]
18
A6B2C
AcB2H6
Ac2 B4 H12
3
[ 1, 1, 1 ]
3
[ [ 6.82915796, 0.7041009, 0.68164505 ], [ 2.96984386, 5.5488697, 0.47797135 ], [ 2.96984386, 0.65751079, 5.53046934 ] ]
agm003500037
[ [ 4.67713335, 2.2034501983048402, 4.285836483887122 ], [ 8.09171233, 4.70703119169516, 2.4042492561128777 ], [ 6.251027537034439, 4.405622302560143, 4.953230103977906 ], [ 3.1032391629655613, 1.4650538352316842, 2.106445047603873 ], [ 6.517818142965561, 2.504859087439857, 1.7368556360220937 ], [ 9.665606517034439, 5.445427554768316, 4.583640692396127 ], [ 5.689970506426237, 4.664660887971845, 3.9070064555616018 ], [ 3.6642961935737635, 2.5023349763231555, 1.8136435021902213 ], [ 7.0788751735737625, 2.245820502028155, 2.783079284438398 ], [ 9.104549486426237, 4.408146413676844, 4.876442237809778 ], [ 10.399688488440587, 5.4264126497388725, 3.606617294858623 ], [ 5.783736171559413, 3.4819855984994326, 1.7242037607502019 ], [ 2.369157191559413, 1.484068740261127, 3.0834684451413765 ], [ 6.985109508440587, 3.428495791500567, 4.965881979249797 ], [ 6.574638066095114, 5.32314443982736, 5.689656254672153 ], [ 2.779628633904886, 0.6992854722705579, 1.2132658035946149 ], [ 6.1942076139048865, 1.587336950172639, 1.000429485327847 ], [ 9.989217046095114, 6.211195917729443, 5.476819936405385 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}]
[ "Ac", "Ac", "B", "B", "B", "B", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
2023-11-16 06:57:59
[ 0.1111111111111111, 0.2222222222222222, 0.6666666666666666 ]
[ [ 4.2194233, 0.1830348, 0.17719729 ], [ 0.18303493, 4.138765, 0.12227185 ], [ 0.1771974, 0.12227185, 4.1308374 ] ]
-77.826076
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00383389, 0.00396019 ], [ 0, 0.00383389, -0.00396019 ], [ 0.00452215, 0.00491779, 0.00086185 ], [ -0.00452215, -0.00102074, -0.00488729 ], [ -0.00452215, -0.00491779, -0.00086185 ], [ 0.00452215, 0.00102074, 0.00488729 ], [ 0.00303934, -0.0043752, 0.00689076 ], [ -0.00303934, -0.00674538, 0.00459617 ], [ -0.00303934, 0.0043752, -0.00689076 ], [ 0.00303934, 0.00674538, -0.00459617 ], [ -0.00992781, -0.00235938, 0.00766246 ], [ 0.00992781, -0.00758199, 0.00260641 ], [ 0.00992781, 0.00235938, -0.00766246 ], [ -0.00992781, 0.00758199, -0.00260641 ], [ -0.00642376, -0.00766538, -0.00650285 ], [ 0.00642376, 0.0067478, 0.00745066 ], [ 0.00642376, 0.00766538, 0.00650285 ], [ -0.00642376, -0.0067478, -0.00745066 ] ]
0
1.766466
pbe
true
085cc0354ef88dfc76be71d19253a08c_15_Ac2B4H12
[ "Ac", "Ca", "La" ]
19
A15B2C2
Ac2Ca2La15
Ca2 Ac2 La15
3
[ 1, 1, 1 ]
3
[ [ 8.9812116, -0.32464084, 1.72384447 ], [ 1.36326077, 8.88307919, 1.72384445 ], [ -0.39238857, -0.32464085, 9.13673154 ] ]
agm005550425
[ [ 8.966556309516449, 7.418427176518125, 11.338219909002465 ], [ 0.9855274904835499, 0.815370323481875, 1.246200550997535 ], [ 6.6460561985800615, 5.498575174048275, 8.403945071656326 ], [ 3.3060276014199377, 2.7352223259517254, 4.180475388343675 ], [ 0.681630385, 4.441539595, 0.861922225 ], [ -0.196194285, -0.162320425, 4.56836577 ], [ 4.4906058, -0.16232042, 0.861922235 ], [ 2.468938032893137, -0.3246408469474625, 6.873919963555987 ], [ 6.263414971826888, 2.1614093781076127, 10.860576003894925 ], [ 0.8273422252799749, 6.07238811883985, 3.9866560325490874 ], [ 3.688668828173112, 6.072388121892388, 1.7238444561050752 ], [ 9.124741574720025, 2.16140938116015, 8.597764427450912 ], [ 7.483145767106863, 8.558438346947462, 5.710500496444013 ], [ 4.256143269808389, 7.184441295057584, 5.38189754371316 ], [ 3.4268666580697515, 2.8351975693092832, 8.883356376714676 ], [ 7.8544634518408305, 2.835197574032758, 5.381897553160111 ], [ 5.695940530191612, 1.049356204942416, 7.202522916286839 ], [ 6.5252171419302485, 5.398599930690717, 3.7010640832853228 ], [ 2.09762034815917, 5.3985999259672415, 7.202522906839889 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
[ "Ca", "Ca", "Ac", "Ac", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La" ]
2023-11-16 06:57:59
[ 0.10526315789473684, 0.10526315789473684, 0.7894736842105263 ]
[ [ 0.81793123, 0.0025541, 0.00390367 ], [ 0.0025541, 0.81695753, 0.00322963 ], [ 0.00390367, 0.00322963, 0.81978065 ] ]
-83.027151
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00189148, 0.00156491, 0.00239178 ], [ -0.00189148, -0.00156491, -0.00239178 ], [ 0.00149236, 0.00123469, 0.00188709 ], [ -0.00149236, -0.00123469, -0.00188709 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00317536, 0, 0.00251116 ], [ 0.00258062, -0.00311917, 0 ], [ 0.00059474, 0.00311917, -0.00251116 ], [ -0.00258062, 0.00311917, 0 ], [ -0.00059474, -0.00311917, 0.00251116 ], [ 0.00317536, 0, -0.00251116 ], [ 0.00346216, 0.00388195, 0.0043779 ], [ 0.0032318, 0.00267381, 0.00535054 ], [ 0.0044617, 0.00267381, 0.0043779 ], [ -0.00346216, -0.00388195, -0.0043779 ], [ -0.0032318, -0.00267381, -0.00535054 ], [ -0.0044617, -0.00267381, -0.0043779 ] ]
0.000001
32.474613
pbe
true
b5d337b3761c7403753b203fd3600892_166_Ca2Ac2La15
[ "Ac", "Co", "Li" ]
11
A8B2C
Ac8Co2Li
Li1 Ac8 Co2
3
[ 1, 1, 1 ]
3
[ [ 6.21385212, 0.26446542, -0.91076665 ], [ -1.92292028, 7.57630877, -3.47160046 ], [ 0.17551365, -0.34952882, 8.54383527 ] ]
agm005871344
[ [ -0.0036070017261155, 0.026201666349753898, 0.017913560759278302 ], [ 2.905910084542623, 2.760901778158808, -1.0080145181487243 ], [ 3.4592232546144865, 0.6710240556814392, 2.1602047612455193 ], [ 0.5622207814985188, 2.9260379480688665, 1.831936916221805 ], [ 5.872167153992211, 1.866398086733737, 4.725058456717004 ], [ 4.795083091323508, 5.934571608637057, -1.4422237940056093 ], [ 3.8951041113318374, 4.611977886858883, 2.3619756884335654 ], [ 0.9961108357121511, 6.8634693994811355, 2.032244661405978 ], [ 1.5493018349606096, 4.774053119268256, 5.199764402132021 ], [ 1.7708044049391307, 5.4871521958705145, -0.5147730866033133 ], [ 2.6823954337497056, 2.044050014019296, 4.704911584964136 ] ]
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}]
[ "Li", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Co", "Co" ]
2023-11-16 06:57:59
[ 0.7272727272727273, 0.18181818181818182, 0.09090909090909091 ]
[ [ 0.3431464, -0.04178861, -0.02852134 ], [ -0.0417888, 0.32543275, -0.00077576 ], [ -0.02852147, -0.00077579, 0.34214216 ] ]
-47.841031
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00143998, -0.00610257, -0.003774 ], [ -0.00004331, 0.00066689, 0.00255923 ], [ -0.00054659, 0.00256778, -0.00032249 ], [ 0.00086005, 0.00045754, 0.00015161 ], [ 0.00162632, -0.00120917, -0.00097537 ], [ 0.00160099, -0.00111351, -0.00112039 ], [ -0.00080029, 0.00136597, 0.00104081 ], [ -0.0011878, 0.00028191, -0.00052845 ], [ -0.0009681, -0.00054789, 0.00072951 ], [ 0.00043732, 0.00186198, 0.00105086 ], [ 0.00046139, 0.00177107, 0.00118869 ] ]
0.000445
13.030515
pbe
true
ad48f0f179db4f7362d15365719568b4_8_Li1Ac8Co2
[ "Ac", "Eu", "Rh" ]
6
A4BC
AcEuRh4
Ac1 Eu1 Rh4
3
[ 1, 1, 1 ]
3
[ [ 5.48700193, 0, 0 ], [ 2.74350097, 4.75188306, 0 ], [ 2.74350097, 1.58396102, 4.48011832 ] ]
agm001183550
[ [ 2.7435009674999997, 1.58396102, 1.12002958 ], [ 0, 0, 0 ], [ 5.4870047046902926, 3.16792047187859, 0.5658195449036744 ], [ 5.487004704690292, 1.589433272692286, 2.7981375532597297 ], [ 6.854014721799239, 3.9571640714717424, 2.7981375532597297 ], [ 4.119994692564067, 3.9571640714717424, 2.7981375532597297 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}]
[ "Eu", "Ac", "Rh", "Rh", "Rh", "Rh" ]
2023-11-16 06:57:59
[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]
[ [ 8.835011, 0, 0 ], [ 0, 8.835011, 0 ], [ 0, 0, 8.835011 ] ]
-46.895411
[ -6.729, -0.038, 0.056, 0.056, 0.056, 0.056 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00449423 ], [ 0, -0.0042372, 0.00149808 ], [ 0.00366952, 0.0021186, 0.00149808 ], [ -0.00366952, 0.0021186, 0.00149808 ] ]
-6.791576
14.580096
pbe
true
34f673c404e14b486617ec48dd7148ed_216_Ac1Eu1Rh4
[ "Ac", "Ga", "La" ]
11
A5B4C2
Ac5Ga4La2
Ac5 La2 Ga4
3
[ 1, 1, 1 ]
3
[ [ 5.06804859, 0, 0 ], [ 0, 11.95408858, 0 ], [ -2.53402429, -5.97704429, 7.1630386 ] ]
agm003364044
[ [ -2.3903838565031017e-8, 3.945306535058628, 2.057803960851582 ], [ 2.5340243239038385, 2.031737754941373, 5.105234639148418 ], [ -2.3903838565031017e-8, 8.008782044941372, 2.057803960851582 ], [ 2.534024295, 0, 0 ], [ 2.5340243239038385, -2.031737754941372, 5.105234639148418 ], [ 0.0000025360104490503295, -0.000005977044289818906, 2.84537955350888 ], [ 2.5340217639895517, 5.97705026704429, 4.31765904649112 ], [ 2.5340243212155045, 5.977044349770444, 1.253906453549166 ], [ 2.5340243, -4.372738779208838, 7.1630386 ], [ -2.1215504612206877e-8, -5.977044341125844e-8, 5.909132146450834 ], [ 0, 10.349783069208838, 0 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
[ "Ac", "Ac", "Ac", "Ac", "Ac", "La", "La", "Ga", "Ga", "Ga", "Ga" ]
2023-11-16 06:57:59
[ 0.45454545454545453, 0.36363636363636365, 0.18181818181818182 ]
[ [ 0.6823125, 0, 0 ], [ 0, 0.6705648, 0 ], [ 0, 0, 0.71740615 ] ]
-43.220859
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00146053, -0.00212272 ], [ 0, 0.00146053, 0.00212272 ], [ 0, 0.00146053, -0.00212272 ], [ 0, 0, 0 ], [ 0, -0.00146053, 0.00212272 ], [ 0, 0, -0.00249594 ], [ 0, 0, 0.00249594 ], [ 0, 0, 0.00323246 ], [ 0, -0.00359981, 0 ], [ 0, 0, -0.00323246 ], [ 0, 0.00359981, 0 ] ]
0.000866
13.784318
pbe
true
072dffae4070d966d517e65283f214c5_71_Ac5La2Ga4
[ "Ac", "Ga", "Pt" ]
20
A3BC
Ac3GaPt
Ac12 Ga4 Pt4
3
[ 1, 1, 1 ]
3
[ [ 7.19110812, 0.00001148, 0.00001783 ], [ 0.0000169, 10.53502479, 0.03325636 ], [ 0.00001645, -4.15797278, 9.31398216 ] ]
agm003713874
[ [ 0.47027593089416514, 2.91532734299508, 8.234244822309286 ], [ 6.720865539105835, 3.461736147004921, 1.1130115276907142 ], [ 4.065862218666537, 8.729210825547055, 1.1296088618286997 ], [ 3.125279251333463, -2.352147335547055, 8.2176474881713 ], [ 4.212969004700998, 1.3915240622944367, 7.397895978408773 ], [ 2.9781724652990027, 4.985539427705564, 1.9493603715912273 ], [ 0.6173996610218866, -0.28195134944851696, 1.9327259519753526 ], [ 6.573741808978113, 6.659014839448517, 7.414530398024647 ], [ 0.5788315426946976, -0.2564138483058304, 5.668201783747839 ], [ 6.6123099273053025, 6.63347733830583, 3.679054566252162 ], [ 4.174358267620979, 1.3660214578207799, 3.662451871261465 ], [ 3.016783202379021, 5.01104203217922, 5.684804478738535 ], [ 6.083274031691766, 3.6860198955756474, 5.2492311763171084 ], [ 1.1078674383082336, 2.691043594424352, 4.098025173682892 ], [ 2.487715206049993, 7.958350795467575, 4.1145537085849435 ], [ 4.703426263950007, -1.581287305467574, 5.232702641415057 ], [ 1.6927605187316097, 0.2141118622424572, 8.501853190114922 ], [ 5.498380951268389, 6.1629516277575425, 0.8454031598850792 ], [ 5.288283199472418, 0.8956745464810765, 0.828863157489156 ], [ 1.9028582705275834, 5.4813889435189225, 8.518393192510844 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ga", "Ga", "Ga", "Ga", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.6, 0.2, 0.2 ]
[ [ 1.0976057, 0.00000334, 0.00000532 ], [ 0.00000334, 0.99389696, 0.001336 ], [ 0.00000532, 0.00133979, 1.0470362 ] ]
-97.770362
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00313562, 0.00223805, -0.00098641 ], [ -0.00313562, -0.00223805, 0.00098641 ], [ 0.00313561, -0.00223804, 0.00098643 ], [ -0.00313561, 0.00223804, -0.00098643 ], [ 0.00206912, -0.00248722, -0.00184234 ], [ -0.00206912, 0.00248722, 0.00184234 ], [ 0.00206914, 0.00248722, 0.00184235 ], [ -0.00206914, -0.00248722, -0.00184235 ], [ -0.00149516, -0.00364375, -0.00085997 ], [ 0.00149516, 0.00364375, 0.00085997 ], [ -0.00149515, 0.00364374, 0.00085996 ], [ 0.00149515, -0.00364374, -0.00085996 ], [ -0.00140333, -0.00089033, 0.00050472 ], [ 0.00140333, 0.00089033, -0.00050472 ], [ -0.00140333, 0.00089033, -0.00050473 ], [ 0.00140333, -0.00089033, 0.00050473 ], [ 0.00163207, -0.00189072, -0.00106172 ], [ -0.00163207, 0.00189072, 0.00106172 ], [ 0.00163208, 0.00189072, 0.00106173 ], [ -0.00163208, -0.00189072, -0.00106173 ] ]
-0.000036
18.998648
pbe
true
85d44be830beba90b5ebae2ca49cfc3b_14_Ac12Ga4Pt4
[ "Ac", "Hg", "S" ]
20
A6B3C
Ac3HgS6
Ac6 Hg2 S12
3
[ 1, 1, 1 ]
3
[ [ 6.95427279, 0, 0 ], [ 0, 9.32665806, 0.0218313 ], [ 0, -2.05996439, 9.09634949 ] ]
agm003575894
[ [ 3.2818584678604186, 7.109190549397997, 6.483804076843301 ], [ 6.758994862860419, 4.733892029985238, 8.3767876824507 ], [ 2.8356424222810217, 2.4098696246878073, 5.534135123915943 ], [ 6.312778817281021, 4.856824045312193, 3.5840456660840565 ], [ 6.758994862860419, 0.1575031206020019, 2.6343767131566995 ], [ 3.2818584678604186, 2.5328016400147617, 0.7413931075493003 ], [ 0.09147441799782301, 0.1576054965731143, 7.3290670178123 ], [ 3.5686108129978233, 7.109088173426885, 1.7891137721877 ], [ 1.3229284203527634, 4.994287714555716, 5.850866806110563 ], [ 4.800064815352764, 4.588855749467241, 6.1739740100385205 ], [ 1.4196811313981963, 2.203539874967087, 8.240989427789053 ], [ 4.896817526398197, 7.541465048539729, 3.9869536680942317 ], [ 1.2173570655250592, -1.7233009064022793, 8.828047021973909 ], [ 4.567590917054949, 0.44045659953570687, 7.103650087535876 ], [ 1.0904545220549486, 6.826237070464293, 2.0145307024641235 ], [ 4.6944934605250594, 8.989994576402278, 0.2901337680260902 ], [ 1.4196811313981963, -0.27477137853972905, 5.131227121905768 ], [ 4.896817526398197, 5.063153795032913, 0.8771913622109475 ], [ 1.3229284203527634, 2.677837920532759, 2.9442067799614784 ], [ 4.800064815352764, 2.2724059554442833, 3.2673139838894367 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Hg", "Hg", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]
2023-11-16 06:57:59
[ 0.3, 0.1, 0.6 ]
[ [ 0.39537483, 0, 0 ], [ 0, 0.41509, -0.01552935 ], [ 0, -0.01552935, 0.40797994 ] ]
-106.214535
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00147421, 0.00116155, 0.00015559 ], [ -0.00147421, -0.00010753, 0.00116698 ], [ -0.00013551, -0.00147691, 0.00117702 ], [ -0.00013551, 0.00147691, -0.00117702 ], [ -0.00147421, -0.00116155, -0.00015559 ], [ -0.00147421, 0.00010753, -0.00116698 ], [ 0.0029638, -0.00150334, 0.00119808 ], [ 0.0029638, 0.00150334, -0.00119808 ], [ 0.00217793, -0.00060123, 0.00161667 ], [ 0.00217793, 0.00171007, -0.00022531 ], [ -0.00052315, -0.00127057, -0.00218529 ], [ -0.00052315, -0.00184665, -0.00172618 ], [ -0.00017618, -0.00105039, 0.0008371 ], [ -0.00301326, 0.00021461, -0.00017103 ], [ -0.00301326, -0.00021461, 0.00017103 ], [ -0.00017618, 0.00105039, -0.0008371 ], [ -0.00052315, 0.00184665, 0.00172618 ], [ -0.00052315, 0.00127057, 0.00218529 ], [ 0.00217793, -0.00171007, 0.00022531 ], [ 0.00217793, 0.00060123, -0.00161667 ] ]
-0.001038
23.157717
pbe
true
b483958a8abe4d9d5f569d40c17931a6_36_Ac6Hg2S12
[ "Ac", "La", "Y" ]
18
A4B3C2
Ac3La4Y2
Ac6 La8 Y4
3
[ 1, 1, 1 ]
3
[ [ 6.42553177, -0.77996592, 1.44319138 ], [ 0.24586155, 9.12726606, 3.61115506 ], [ 0.60188456, -0.69775932, 11.74230458 ] ]
agm005586839
[ [ 1.0907364558501138, 8.26540968713157, 11.995402491560291 ], [ 2.649809378139581, 2.4153235766843424, 2.2824593560765987 ], [ 6.182541424149886, -0.61586886713157, 4.80124852843971 ], [ 4.623468501860419, 5.234217243315658, 14.514191663923404 ], [ 2.2207172334655834, 2.6846232285596177, 8.95403744997651 ], [ 5.052560646534417, 4.964917591440383, 7.842613570023492 ], [ 3.7951930889208603, -0.12250936544568047, 10.823101703357256 ], [ 6.577632353118193, 0.32829191770405386, 13.163684373877118 ], [ 3.4780847910791395, 7.772050185445681, 5.973549316642744 ], [ 0.6956455268818071, 7.321248902295946, 3.6329666461228842 ], [ 1.6083980336355554, 6.4436664471539835, 8.851507578209969 ], [ 1.9967211104575802, 4.330876585355795, 5.590410795234933 ], [ 5.664879846364445, 1.2058743728460173, 7.945143441790032 ], [ 5.276556769542421, 3.3186642346442055, 11.206240224765068 ], [ 4.441497247168161, 6.91336203466029, 11.163245167840536 ], [ 5.587698283210639, 3.091543192595531, 4.655591146245053 ], [ 2.8317806328318387, 0.7361787853397103, 5.6334058521594645 ], [ 1.6855795967893605, 4.557997627404469, 12.141059873754948 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "La", "La", "La", "La", "La", "La", "La", "La", "Y", "Y", "Y", "Y" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.4444444444444444, 0.2222222222222222 ]
[ [ 1.5487435, 0.07095609, -0.03055987 ], [ 0.07095575, 1.5972463, 0.05923236 ], [ -0.03055974, 0.05923243, 1.5174187 ] ]
-89.172645
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00161276, 0.00045469, -0.00099782 ], [ 0.00015315, 0.00276103, -0.00040278 ], [ 0.00161276, -0.00045469, 0.00099782 ], [ -0.00015315, -0.00276103, 0.00040278 ], [ 0.00360434, -0.00214955, 0.00049387 ], [ -0.00360434, 0.00214955, -0.00049387 ], [ -0.00096754, -0.00442365, 0.00061284 ], [ 0.0044602, 0.00167516, 0.0009686 ], [ 0.00096754, 0.00442365, -0.00061284 ], [ -0.0044602, -0.00167516, -0.0009686 ], [ -0.0011608, -0.00412541, -0.00411474 ], [ 0.00259357, 0.00288147, -0.00191905 ], [ 0.0011608, 0.00412541, 0.00411474 ], [ -0.00259357, -0.00288147, 0.00191905 ], [ -0.00110343, 0.00068363, -0.00241924 ], [ -0.00138265, -0.00485528, 0.00184353 ], [ 0.00110343, -0.00068363, 0.00241924 ], [ 0.00138265, 0.00485528, -0.00184353 ] ]
-0.000003
31.773788
pbe
true
12e2cc6efd9826460058c8ddd373298f_2_Ac6La8Y4
[ "Ac", "Mg", "Sm" ]
12
A6B5C
AcMg6Sm5
Ac1 Sm5 Mg6
3
[ 1, 1, 1 ]
3
[ [ 5.22415956, -0.03065299, 1.74069028 ], [ 0.04199377, 7.78744675, 0.01393256 ], [ 0.00004164, -0.01538551, 8.7068594 ] ]
agm006114289
[ [ 0, 0, 0 ], [ 4.365234331924288, 5.752709667953011, 4.427455731279538 ], [ 4.344839040059981, 1.9733666184672625, 4.420727682702676 ], [ 2.6230606098922786, 2.01689237173554, 0.8740100364573689 ], [ 2.6431343601077226, 5.7245158782644605, 9.587472203542632 ], [ 0.9213559299400198, 5.768041631532737, 6.040754557297324 ], [ 0.9009606380757124, 1.9886985820469893, 6.034026508720462 ], [ 3.492298501034069, 3.863041924700326, 7.001118260564119 ], [ 1.7384511816714188, -0.015350058746505501, 3.496394259814375 ], [ 0.020996885, 3.893723375, 0.00696628 ], [ 3.527743788328582, 7.756758308746505, 6.9650879801856265 ], [ 1.773896468965932, 3.8783663252996736, 3.4603639794358823 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
[ "Ac", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Sm", "Sm", "Sm", "Sm", "Sm" ]
2023-11-16 06:57:59
[ 0.08333333333333333, 0.5, 0.4166666666666667 ]
[ [ 0.2446891, -0.04226251, -0.01918464 ], [ -0.0422622, 0.49766782, -0.00719797 ], [ -0.01918316, -0.0071979, 0.28303245 ] ]
-38.34787
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ -0.00524512, -0.008689, -0.00099743 ], [ -0.00499516, 0.00875683, -0.00119161 ], [ -0.00013598, -0.00193763, -0.00012832 ], [ 0.00013598, 0.00193763, 0.00012832 ], [ 0.00499516, -0.00875683, 0.00119161 ], [ 0.00524512, 0.008689, 0.00099743 ], [ -0.00209011, -0.00000588, 0.00132661 ], [ 0.00093975, -0.00003307, 0.00162019 ], [ 0, 0, 0 ], [ -0.00093975, 0.00003307, -0.00162019 ], [ 0.00209011, 0.00000588, -0.00132661 ] ]
-0.00001
13.563034
pbe
true
79bdb9cb8ce4dd6cb96b7eff9627f897_65_Ac1Sm5Mg6
[ "Ac", "Ni", "Sc" ]
4
A2BC
AcNiSc2
Ac1 Sc2 Ni1
3
[ 1, 1, 1 ]
3
[ [ 3.37827524, 0, 0 ], [ 0, 3.37827524, 0 ], [ 0, 0, 8.52366236 ] ]
agm001135092
[ [ 0, 0, 7.054006103142029 ], [ 0, 0, 1.46965625685797 ], [ 1.68913762, 1.68913762, 0 ], [ 1.68913762, 1.68913762, 4.26183118 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
[ "Sc", "Sc", "Ni", "Ac" ]
2023-11-16 06:57:59
[ 0.25, 0.25, 0.5 ]
[ [ -1.4243203, 0, 0 ], [ 0, -1.4243203, 0 ], [ 0, 0, -1.3937193 ] ]
-22.978267
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00156599 ], [ 0, 0, -0.00156599 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000003
4.657258
pbe
true
f4852bb59e8fdcbdd6fe0771976eb3c5_123_Ac1Sc2Ni1
[ "Ac", "P", "Pt" ]
28
A9B3C2
Ac3P2Pt9
Ac6 P4 Pt18
3
[ 1, 1, 1 ]
3
[ [ 6.29436517, 0, 2e-8 ], [ -3.14718258, 5.45108051, -1e-8 ], [ 0.00000101, 0, 16.49799675 ] ]
agm005618185
[ [ 7.575000000000001e-7, 0, 12.373497562499999 ], [ 2.525e-7, 0, 4.1244991875 ], [ 3.1471866630781458, 1.8170250196398299, 15.178629027687027 ], [ -0.0000030630781459916013, 3.63405549036017, 1.3193677323129724 ], [ -0.0000027196203537916012, 3.63405549036017, 6.929630642687007 ], [ 3.147186319620354, 1.8170250196398299, 9.56836611731299 ], [ 3.1471858788583433, 1.8170250196398299, 2.36867283666659 ], [ -0.0000022788583434916015, 3.63405549036017, 14.12932392333341 ], [ -0.0000024938401562916014, 3.63405549036017, 10.61767120166657 ], [ 3.147186093840156, 1.8170250196398299, 5.88032555833343 ], [ 3.1471833110887544, 0.06604578205640589, 12.373497572499998 ], [ 4.6635773005643575, 2.6925173912271996, 12.373497577318258 ], [ 1.6307893264314097, 2.6925173912271996, 12.37349756768174 ], [ 2.8891124562066506e-7, 5.3850347279435935, 4.1244991875 ], [ -1.5163937005643577, 2.7585631187728, 4.124499182681741 ], [ 1.5163942735685902, 2.7585631187728, 4.124499192318258 ], [ 9.057881873703915e-7, 1.6256482125407243, 15.285457506162487 ], [ 1.7393309557086698, 4.63825643098504, 15.285457511689112 ], [ -1.7393291386056688, 4.63825643098504, 15.28545750063586 ], [ 3.1471826942118124, 3.825432297459275, 1.2125392538375124 ], [ 1.4078526442913304, 0.8128240790149597, 1.2125392483108866 ], [ 4.886512738605669, 0.8128240790149597, 1.2125392593641382 ], [ 3.1471830507495895, 3.825432297459275, 7.036459141162488 ], [ 1.4078530008291075, 0.8128240790149597, 7.0364591356358615 ], [ 4.886513095143445, 0.8128240790149597, 7.036459146689113 ], [ 5.492504103703915e-7, 1.6256482125407243, 9.46153761883751 ], [ 1.7393305991708927, 4.63825643098504, 9.461537624364137 ], [ -1.739329495143446, 4.63825643098504, 9.461537613310886 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "P", "P", "P", "P", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.21428571428571427, 0.14285714285714285, 0.6428571428571429 ]
[ [ 4.504218, 0, 3e-7 ], [ 0, 4.5042186, 0 ], [ 3e-7, 0, 4.6536293 ] ]
-178.875372
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00249282 ], [ 0, 0, 0.00249282 ], [ 0, 0, -0.00249282 ], [ 0, 0, 0.00249282 ], [ 0, 0, 0.01025525 ], [ 0, 0, -0.01025525 ], [ 0, 0, 0.01025525 ], [ 0, 0, -0.01025525 ], [ 0, -0.00398651, 0 ], [ 0.00345241, 0.00199325, 0 ], [ -0.00345241, 0.00199325, 0 ], [ 0, 0.00398651, 0 ], [ -0.00345241, -0.00199325, 0 ], [ 0.00345241, -0.00199325, 0 ], [ 0, -0.00384168, 0.00462884 ], [ 0.00332699, 0.00192084, 0.00462884 ], [ -0.00332699, 0.00192084, 0.00462884 ], [ 0, 0.00384168, -0.00462884 ], [ -0.00332699, -0.00192084, -0.00462884 ], [ 0.00332699, -0.00192084, -0.00462884 ], [ 0, 0.00384168, 0.00462884 ], [ -0.00332699, -0.00192084, 0.00462884 ], [ 0.00332699, -0.00192084, 0.00462884 ], [ 0, -0.00384168, -0.00462884 ], [ 0.00332699, 0.00192084, -0.00462884 ], [ -0.00332699, 0.00192084, -0.00462884 ] ]
0
8.810879
pbe
true
9a41e36961630bfd70460e751e0676e7_194_Ac6P4Pt18
[ "Ac", "Pb", "Sn" ]
19
A12B5C2
Ac12Pb5Sn2
Ac12 Sn2 Pb5
3
[ 1, 1, 1 ]
3
[ [ 8.18080839, 0, 0 ], [ -4.09040419, 9.80736589, 0.32882291 ], [ 0, -3.07627395, 10.29304058 ] ]
agm003369897
[ [ 4.090404240740152, 8.9278014369844, 2.1854144830284357 ], [ -1.9955353020665478, 3.6726377605696308, 9.511043952608075 ], [ 1.9955353086438063, 3.6726377605696308, 9.511043952608075 ], [ -2.093341324690334, 5.554074940545268, 4.6691233715005245 ], [ 2.093341331706066, 5.554074940545268, 4.6691233715005245 ], [ 4.5852306471555707e-8, 7.5182005989125456, 7.6453015428211915 ], [ 4.090404154147692, -0.7871086589125458, 2.976561947178809 ], [ 6.183745524690333, 1.1770169994547321, 5.9527401184994755 ], [ 1.9970628682939335, 1.1770169994547321, 5.9527401184994755 ], [ 6.085939502066546, 3.058454179430369, 1.1108195373919247 ], [ 2.094868891356193, 3.058454179430369, 1.1108195373919247 ], [ -4.074015243625704e-8, -2.1967094969844005, 8.436449006971564 ], [ 5.558629420289241, 0, 0 ], [ -1.4682252202892414, 6.73109194, 10.621863489999999 ], [ -3.79057014812378e-8, 3.920065188318703, 6.758917427665408 ], [ 4.410983352947646e-8, 5.772905926497198, 1.934553557401667 ], [ 0, -1.538136975, 5.14652029 ], [ 4.090404155890165, 0.9581860135028014, 8.687309932598332 ], [ 4.0904042379057, 2.8110267516812963, 3.8629460623345917 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}]
[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Sn", "Sn", "Pb", "Pb", "Pb", "Pb", "Pb" ]
2023-11-16 06:57:59
[ 0.631578947368421, 0.2631578947368421, 0.10526315789473684 ]
[ [ 1.5308162, 0, 0 ], [ 0, 1.5697513, 0.00545853 ], [ 0, 0.00545858, 1.6046801 ] ]
-81.354628
[ 0, 0, 0, 0, 0, 0.001, 0.001, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0.00267851, 0.00220316 ], [ -0.00096641, -0.00108107, 0.00023044 ], [ 0.00096641, -0.00108107, 0.00023044 ], [ -0.00113464, -0.00008248, 0.0004833 ], [ 0.00113464, -0.00008248, 0.0004833 ], [ 0, 0.00189702, -0.00106552 ], [ 0, -0.00189702, 0.00106552 ], [ 0.00113464, 0.00008248, -0.0004833 ], [ -0.00113464, 0.00008248, -0.0004833 ], [ 0.00096641, 0.00108107, -0.00023044 ], [ -0.00096641, 0.00108107, -0.00023044 ], [ 0, -0.00267851, -0.00220316 ], [ -0.00144132, 0, 0 ], [ 0.00144132, 0, 0 ], [ 0, -0.00101291, 0.00163239 ], [ 0, -0.00170991, -0.00432615 ], [ 0, 0, 0 ], [ 0, 0.00170991, 0.00432615 ], [ 0, 0.00101291, -0.00163239 ] ]
0.010096
24.070423
pbe
true
6c67b3e7006987786eb99c31956e52a9_12_Ac12Sn2Pb5
[ "Ac", "Pr", "Y" ]
19
A12B5C2
Ac2Pr12Y5
Ac2 Pr12 Y5
3
[ 1, 1, 1 ]
3
[ [ 11.87063334, -1e-8, 3e-8 ], [ -5.93531718, 6.70722957, 0.615378 ], [ 0.00000102, 3.63962945, 8.99116348 ] ]
agm005685856
[ [ 8.736115873924623, 3.6396294426405658, 8.991163502078305 ], [ -2.8007986939246234, 6.707229567359435, 0.6153780079216965 ], [ 0.0000058636896895555855, 1.9198522640300948, 0.6725358229675305 ], [ -3.0495081090106733, 7.0892309129317095, 7.575792534568117 ], [ 3.049508986882263, 7.089230907793805, 7.575792549981828 ], [ -2.570228365680221, 6.778607210475148, 4.312573299526331 ], [ 2.5702284404530444, 6.778607206144749, 4.312573312517525 ], [ 4.184971810287395e-7, 8.517529316483243, 7.502942181013257 ], [ 5.935316761502818, 1.829329693516757, 2.1035993289867436 ], [ 8.50554554568022, 3.568251799524852, 5.293968210473669 ], [ 3.365088739546955, 3.56825180385525, 5.293968197482475 ], [ 8.984825289010672, 3.2576280970682903, 2.0307489754318837 ], [ 2.885808193117736, 3.257628102206194, 2.0307489600181725 ], [ 5.93532318694365, 8.427006745969894, 8.9340056870325 ], [ 5.485687235538165e-7, 4.978313118004278, 6.24997063353454 ], [ -6.670084996052166e-8, 4.993224568111674, 2.54754830367968 ], [ 5.1e-7, 1.819814725, 4.49558174 ], [ 5.93531724670085, 5.3536344418883255, 7.058993206320321 ], [ 5.9353166314312755, 5.368545891995723, 3.3565708764654616 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
[ "Ac", "Ac", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Y", "Y", "Y", "Y", "Y" ]
2023-11-16 06:57:59
[ 0.10526315789473684, 0.631578947368421, 0.2631578947368421 ]
[ [ 1.0331273, -1.1e-7, 1.8e-7 ], [ -1.1e-7, 0.98935324, -0.1112229 ], [ 1.8e-7, -0.11122288, 1.1133437 ] ]
-95.913594
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00388823, 0, 0 ], [ 0.00388823, 0, 0 ], [ 0, -0.00293275, -0.00045028 ], [ 0.00078137, -0.0004775, -0.00194215 ], [ -0.00078137, -0.0004775, -0.00194215 ], [ -0.00375339, -0.00008782, -0.00078368 ], [ 0.00375339, -0.00008782, -0.00078368 ], [ 0, -0.0026154, 0.00128229 ], [ 0, 0.0026154, -0.00128229 ], [ 0.00375339, 0.00008782, 0.00078368 ], [ -0.00375339, 0.00008782, 0.00078368 ], [ -0.00078137, 0.0004775, 0.00194215 ], [ 0.00078137, 0.0004775, 0.00194215 ], [ 0, 0.00293275, 0.00045028 ], [ 0, 0.00254589, -0.00093007 ], [ 0, -0.00051378, 0.0013152 ], [ 0, 0, 0 ], [ 0, 0.00051378, -0.0013152 ], [ 0, -0.00254589, 0.00093007 ] ]
-0.000002
28.242992
pbe
true
ef4c1ca6301c522fa8fdfba5eb27146a_12_Ac2Pr12Y5
[ "Ac", "Sn", "Zn" ]
6
A3B2C
Ac2Sn3Zn
Ac2 Zn1 Sn3
3
[ 1, 1, 1 ]
3
[ [ 4.55462771, 0, 0 ], [ 0, 4.79292995, 0 ], [ 0, 0, 8.37906497 ] ]
agm003412408
[ [ 0, 2.396464975, 0.0067914835301341 ], [ 0, 0, 4.206248970987099 ], [ 2.277313855, 2.396464975, 2.726474843372761 ], [ 2.277313855, 0, 7.040899135144905 ], [ 2.277313855, 0, 1.5584526259854914 ], [ 2.277313855, 2.396464975, 5.40878707070529 ] ]
[{"mass": null, "name": "Ac", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ac"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Ac", "Ac", "Zn", "Sn", "Sn", "Sn" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.5, 0.16666666666666666 ]
[ [ 2.2014668, 0, 0 ], [ 0, 2.3500843, 0 ], [ 0, 0, 2.2438312 ] ]
-24.776266
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.00106747 ], [ 0, 0, 0.00094641 ], [ 0, 0, 0.00259451 ], [ 0, 0, -0.00125968 ], [ 0, 0, -0.00069686 ], [ 0, 0, -0.00051691 ] ]
-0
2.449451
pbe
true
35cf934727964cdcc88beede231d7585_25_Ac2Zn1Sn3
[ "Ag", "As", "F" ]
16
A12B3C
Ag3AsF12
Ag3 As1 F12
3
[ 1, 1, 1 ]
3
[ [ 5.43096057, -0.00112774, 0.04409393 ], [ 0.15185103, 5.76244916, 0.0623975 ], [ 0.27417451, 0.65557556, 8.04618346 ] ]
agm005252045
[ [ 0, 0, 0 ], [ 2.9284930549999997, 3.20844849, 4.076337445 ], [ 0.137087255, 0.32778778, 4.02309173 ], [ 2.7914057999999997, 2.88066071, 0.053245715 ], [ 0.6322555391275404, 5.900087046745342, 2.095193992074958 ], [ 4.6110178052598325, 2.2381430358624126, 3.60014883158295 ], [ 4.16806335472414, 3.7926425727566833, 0.7265359648021995 ], [ 3.9338939930714583, 3.360445926417106, 6.578943514741996 ], [ 3.512494843926942, 1.351416433729075, 0.6425863816768519 ], [ 3.8280052744655135, 4.947136108252664, 3.76661276398586 ], [ 2.0289808355344863, 1.4697608717473356, 4.3860621260141395 ], [ 2.3444912660730584, 5.065480546270925, 7.510088508323148 ], [ 1.9230921169285409, 3.0564510535828933, 1.5737313752580036 ], [ 1.6889227552758597, 2.6242544072433174, 7.426138925197801 ], [ 1.2459683047401673, 4.178753944137588, 4.55252605841705 ], [ 5.22473057087246, 0.5168099332546582, 6.057480897925042 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Ag", "Ag", "As", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
2023-11-16 06:57:59
[ 0.1875, 0.0625, 0.75 ]
[ [ 1.9504621, -0.02426738, 0.16612042 ], [ -0.02426732, 2.0628192, 0.21227951 ], [ 0.16612034, 0.21227963, 1.8048348 ] ]
-59.378597
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00163348, -0.00178287, 0.00170275 ], [ -0.00148636, -0.00322617, 0.00182811 ], [ -0.00313153, 0.00007813, -0.00118118 ], [ 0.00199384, 0.00020229, 0.0015191 ], [ 0.00047679, -0.00080401, 0.00096373 ], [ -0.00299895, 0.0018408, -0.00002803 ], [ 0.00299895, -0.0018408, 0.00002803 ], [ -0.00047679, 0.00080401, -0.00096373 ], [ -0.00199384, -0.00020229, -0.0015191 ], [ 0.00313153, -0.00007813, 0.00118118 ], [ 0.00148636, 0.00322617, -0.00182811 ], [ -0.00163348, 0.00178287, -0.00170275 ] ]
0
2.556631
pbe
true
cdb2bd4be534204d55e902f83f15f345_2_Ag3As1F12
[ "Ag", "As", "Li" ]
4
A2BC
Ag2AsLi
Li1 Ag2 As1
3
[ 1, 1, 1 ]
3
[ [ 4.83707349, 0, 0 ], [ 0, 2.84361577, -0.04540768 ], [ 0, 0.15805015, 5.09459758 ] ]
agm004277789
[ [ 0, 0.2054409364875092, 5.064161668681106 ], [ 0, 1.4534421735124907, 2.5550308613188943 ], [ 2.418536745, 0.7504164799999999, 1.262297475 ], [ 2.418536745, 2.25124944, 3.786892425 ] ]
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Ag", "As", "Li" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 4.863163, 0, 0 ], [ 0, 4.5068736, -0.10240195 ], [ 0, -0.10240199, 4.7635226 ] ]
-12.780927
[ 0, 0, 0, 0 ]
[ [ 0, 0.00147777, -0.00016305 ], [ 0, -0.00147777, 0.00016305 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0.000002
0.337078
pbe
true
809088077d907cd8009fba9a838405e6_10_Li1Ag2As1
[ "Ag", "Au", "Se" ]
16
A2BC
Ag2AuSe
Ag8 Au4 Se4
3
[ 1, 1, 1 ]
3
[ [ 4.72807509, 0.00007185, 0.0002213 ], [ 0.0001023, 6.69510784, -0.00428235 ], [ 0.00051304, 0.00250145, 10.95129897 ] ]
agm003630732
[ [ 3.558185980952204, 5.874779010904685, 9.673764609747167 ], [ 1.1705044490477963, 0.8229021290953151, 1.2734733102528337 ], [ 1.1940242319638539, 4.171678103963764, 6.747131115393922 ], [ 3.5346661980361462, 2.526003036036236, 4.200106804606078 ], [ 3.56298804897232, 2.5198657645422746, 1.267406117054962 ], [ 1.1657023810276799, 4.177815375457726, 9.679831802945039 ], [ 1.1991105625284206, 0.8289490270569675, 4.206245385359654 ], [ 3.5295798674715795, 5.868732112943032, 6.740992534640346 ], [ 1.184389377795772, 3.3085675413368794, 2.7328871080170005 ], [ 3.544301052204228, 3.389113598663121, 8.214350811983 ], [ 3.54851502489364, 0.0403127487232583, 2.74074239732436 ], [ 1.1801754051063595, 6.657368391276742, 8.20649552267564 ], [ 4.720789709053396, 1.6745402425243547, 6.545820419844042 ], [ 0.007900720946603499, 5.0231408974756455, 4.401417500155958 ], [ 2.357190856867684, 1.6770025808324542, 9.879164818961698 ], [ 2.371499573132316, 5.020678559167545, 1.0680731010383029 ] ]
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Au", "Au", "Au", "Au", "Se", "Se", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 4.042082, 0.00014489, 0.0482157 ], [ 0.00014491, 4.7445693, -0.00199097 ], [ 0.04828163, -0.00199097, 4.566399 ] ]
-48.518857
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00325581, -0.00036182, 0.00089848 ], [ 0.00325581, 0.00036182, -0.00089848 ], [ -0.00273698, 0.00060354, -0.00058136 ], [ 0.00273698, -0.00060354, 0.00058136 ], [ -0.002737, -0.00060389, -0.00058059 ], [ 0.002737, 0.00060389, 0.00058059 ], [ -0.0032558, 0.00036213, 0.00089801 ], [ 0.0032558, -0.00036213, -0.00089801 ], [ 0, -0.00021055, 1.3e-7 ], [ 0, 0.00021055, -1.3e-7 ], [ -1e-8, -0.00066803, 4.3e-7 ], [ 1e-8, 0.00066803, -4.3e-7 ], [ -0.00249081, 0.0006903, -0.00282492 ], [ 0.00249081, -0.0006903, 0.00282492 ], [ 0.00249083, 0.00069167, 0.00282403 ], [ -0.00249083, -0.00069167, -0.00282403 ] ]
-0
9.361557
pbe
true
072950ff208d5f5fa8e7f1dcf8e20ec8_14_Ag8Au4Se4
[ "Ag", "Au", "Zn" ]
14
A9B3C2
Ag3Au2Zn9
Zn9 Ag3 Au2
3
[ 1, 1, 1 ]
3
[ [ 4.31354027, -0.17667199, -1.20461252 ], [ -0.9810576, 8.73081186, -4.79350852 ], [ -1.20314594, -1.73035035, 7.54283186 ] ]
agm005637802
[ [ -0.4905288, 4.36540593, -2.39675426 ], [ -0.6144672878567695, 7.288008324978772, 0.30302514019983345 ], [ 2.7438040178567698, -0.4642188049787742, 1.2416856798001672 ], [ -0.36575615781184156, 5.074631573287273, 1.5182432078129788 ], [ 2.4950928878118415, 1.7491579467127265, 0.026467612187021695 ], [ -0.3184740861965282, 7.108446326276706, -2.3734863541517073 ], [ 2.447810816196528, -0.28465680627670753, 3.9181971741517074 ], [ 0.1451563512227997, 2.9824193512268664, -0.10815916857068202 ], [ 1.9841803787772003, 3.8413701687731336, 1.6528699885706817 ], [ 0, 0, 0 ], [ 0.76360567705619, 1.3381849450697305, 2.281053742491746 ], [ 1.3657310529438098, 5.485604574930269, -0.7363429224917455 ], [ 0.610617791536928, 1.2338605955785493, 5.264574955089046 ], [ 1.518718938463072, 5.589928924421451, -3.7198641350890456 ] ]
[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Ag", "Ag", "Ag", "Au", "Au" ]
2023-11-16 06:57:59
[ 0.21428571428571427, 0.14285714285714285, 0.6428571428571429 ]
[ [ 6.0596232, 0.02827704, 0.02694273 ], [ 0.02827716, 5.932378, -0.01897353 ], [ 0.02694295, -0.0189735, 5.899545 ] ]
-27.29011
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0.00034562, -0.00422944, -0.00160728 ], [ -0.00034562, 0.00422944, 0.00160728 ], [ -0.00023343, 0.00092377, -0.00443657 ], [ 0.00023343, -0.00092377, 0.00443657 ], [ 0.00049687, 0.00378359, -0.00095124 ], [ -0.00049687, -0.00378359, 0.00095124 ], [ 0.00122372, -0.00268492, 0.00260019 ], [ -0.00122372, 0.00268492, -0.00260019 ], [ 0, 0, 0 ], [ 0.00264381, -0.00035773, -0.00119266 ], [ -0.00264381, 0.00035773, 0.00119266 ], [ -0.00038956, 0.00346684, -0.00190341 ], [ 0.00038956, -0.00346684, 0.00190341 ] ]
0
3.226928
pbe
true
44518ae89957fd1d572a4590bd0c726a_12_Zn9Ag3Au2
[ "Ag", "B", "I" ]
7
A4B2C
Ag4B2I
Ag4 B2 I1
3
[ 1, 1, 1 ]
3
[ [ 5.43567278, 0, 0 ], [ 0, 5.43567278, 0 ], [ 2.71783639, 2.71783639, 5.72149135 ] ]
agm001071422
[ [ 0, 0, 0 ], [ 5.43567278, 5.43567278, 4.950243241546506 ], [ 2.71783639, 2.71783639, 0.7712481084534939 ], [ 5.4356727528216355, 5.4356727528216355, 2.870357837682913 ], [ 2.717836417178364, 2.717836417178364, 2.8511335123170864 ], [ 0, 2.71783639, 0 ], [ 2.71783639, 0, 0 ] ]
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "I", "B", "B", "Ag", "Ag", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]
[ [ 2.0579786, 0, 0 ], [ 0, 2.0579786, 0 ], [ 0, 0, 1.4209616 ] ]
-20.364937
[ 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0.00029441 ], [ 0, 0, -0.00029441 ], [ 0, 0, 0.00478807 ], [ 0, 0, -0.00478807 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
2.70735
pbe
true
e815c4fd3689c5dfa3cd92e07d6a8584_139_Ag4B2I1
[ "Ag", "B", "K" ]
4
A2BC
Ag2BK
K1 Ag2 B1
3
[ 1, 1, 1 ]
3
[ [ 0, 3.41976356, 3.41976356 ], [ 3.41976356, 0, 3.41976356 ], [ 3.41976356, 3.41976356, 0 ] ]
agm002640716
[ [ 3.41976356, 3.41976356, 3.41976356 ], [ 0, 0, 0 ], [ 1.70988178, 1.70988178, 1.70988178 ], [ 5.12964534, 5.12964534, 5.12964534 ] ]
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "K", "B", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 3.7070289, 0, 0 ], [ 0, 3.7070289, 0 ], [ 0, 0, 3.7070289 ] ]
-8.795163
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
2.451889
pbe
true
11baa765a6d592cf63226c9f4eef39f2_225_K1Ag2B1
[ "Ag", "B", "Nb" ]
5
A2B2C
Ag2B2Nb
Nb1 Ag2 B2
3
[ 1, 1, 1 ]
3
[ [ 3.63299992, 0, 0 ], [ 0, 3.63299992, 0 ], [ 1.81649996, 1.81649996, 4.91963015 ] ]
agm002910618
[ [ 0, 0, 0 ], [ 1.81649996, 1.81649996, 0.8286140933053239 ], [ 3.63299992, 3.63299992, 4.091016056694675 ], [ 3.63299992, 1.81649996, 2.459815075 ], [ 1.81649996, 3.63299992, 2.459815075 ] ]
[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Nb", "B", "B", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.4, 0.4, 0.2 ]
[ [ 2.9930682, 0, 0 ], [ 0, 2.9930682, 0 ], [ 0, 0, -0.62799376 ] ]
-27.129083
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0.04538032 ], [ 0, 0, -0.04538032 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
2.249545
pbe
true
17df35fb08197ed26549cf0b4c773cd6_139_Nb1Ag2B2
[ "Ag", "Ba", "Ca" ]
4
A2BC
AgBa2Ca
Ba2 Ca1 Ag1
3
[ 1, 1, 1 ]
3
[ [ 11.40353168, -0.01528907, -0.00906318 ], [ 10.51831381, 4.40520635, -0.00906318 ], [ 10.51831381, 2.10632483, 3.86902065 ] ]
agm004052073
[ [ 8.110039825000001, 1.6240605275000002, 0.9627235725 ], [ 0.64308722993134, 0.128780204340218, 0.076339358226102 ], [ 15.576992420068661, 3.1193408506597824, 1.8491077867738979 ], [ 24.330119475, 4.8721815825, 2.8881707175 ] ]
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ca", "Ba", "Ba", "Ag" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 1.1411853, 0.03417206, 0.02025679 ], [ 0.03417206, 0.977384, 0.00405648 ], [ 0.02025679, 0.00405648, 0.9729455 ] ]
-8.744815
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ -0.00170787, -0.00034201, -0.00020274 ], [ 0.00170787, 0.00034201, 0.00020274 ], [ 0, 0, 0 ] ]
0.001496
4.823801
pbe
true
3e437e479f5f0b27b6a91a74577aedc6_166_Ba2Ca1Ag1
[ "Ag", "Br", "Hg" ]
6
A3B2C
AgBr2Hg3
Ag1 Hg3 Br2
3
[ 1, 1, 1 ]
3
[ [ 3.67716211, -2.7e-7, -0.70461422 ], [ -0.41504476, 5.78576377, -2.16597341 ], [ -0.34214165, -0.2646264, 8.16172229 ] ]
agm005885846
[ [ -0.20752238, 2.892881885, -1.082986705 ], [ 2.0017028190737687, 3.6526415346333656, 0.4989744751665517 ], [ 0, 0, 0 ], [ 0.9182728809262313, 1.8684955653666342, 4.792160184833448 ], [ 0.5450430064356909, 4.424768744559714, 2.844421077637743 ], [ 2.374932693564309, 1.0963683554402859, 2.4467135823622566 ] ]
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Hg", "Hg", "Hg", "Br", "Br" ]
2023-11-16 06:57:59
[ 0.16666666666666666, 0.3333333333333333, 0.5 ]
[ [ 4.2028713, 0.00532762, 0.01373878 ], [ 0.0053276, 4.277365, 0.02780901 ], [ 0.01373878, 0.02780912, 4.271918 ] ]
-7.825076
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0.00077679, 0.00111967, 0.0040538 ], [ 0, 0, 0 ], [ -0.00077679, -0.00111967, -0.0040538 ], [ 0.0004905, 0.00181576, 0.00255973 ], [ -0.0004905, -0.00181576, -0.00255973 ] ]
0
1.124411
pbe
true
50ab1df718347f53931660dfb2d50434_12_Ag1Hg3Br2
[ "Ag", "Cd", "Sr" ]
6
A3B2C
Ag2CdSr3
Sr3 Cd1 Ag2
3
[ 1, 1, 1 ]
3
[ [ 3.94528529, 0, 0 ], [ 0, 3.94528529, 0 ], [ 0, 0, 12.11738724 ] ]
agm003436701
[ [ 0, 0, 0 ], [ 0, 0, 8.168319469313866 ], [ 0, 0, 3.9490677706861326 ], [ 1.972642645, 1.972642645, 6.05869362 ], [ 1.972642645, 1.972642645, 10.134581723192227 ], [ 1.972642645, 1.972642645, 1.9828055168077716 ] ]
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Sr", "Sr", "Sr", "Cd", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.16666666666666666, 0.5 ]
[ [ 2.6770608, 0, 0 ], [ 0, 2.6770608, 0 ], [ 0, 0, 2.831704 ] ]
-13.361533
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, -0.00300581 ], [ 0, 0, 0.00300581 ], [ 0, 0, 0 ], [ 0, 0, -0.00340531 ], [ 0, 0, 0.00340531 ] ]
0.000029
5.660783
pbe
true
b00c56d66912883671a2a0bc47eeeb9c_123_Sr3Cd1Ag2
[ "Ag", "Cr", "F" ]
9
A6B2C
AgCr2F6
Cr2 Ag1 F6
3
[ 1, 1, 1 ]
3
[ [ 5.13728756, -0.00000784, -0.00002313 ], [ -0.00003415, 4.75906972, -2.747584 ], [ -0.00000455, -0.00000929, 5.49526654 ] ]
agm005711317
[ [ 2.5686194966568, 3.17270771635967, 0.000018534049820102744 ], [ 2.5686293633432, 1.58634487364033, 2.7476408759501805 ], [ 0, 0, 0 ], [ 3.620072536586236, 3.0079795124370103, 1.7366685126956651 ], [ 1.517159291186993, 3.0079507490885287, 3.758631684404896 ], [ 1.517148399937737, 4.759042496619195, 0.7256945286246869 ], [ 3.6200895688471566, 1.7510970818417517, -1.0109695268208958 ], [ 1.5171711861262045, 1.7510730775708299, 1.0109908973274653 ], [ 3.620100460066813, 0.0000100933900955, 2.0219593861087737 ] ]
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Cr", "Cr", "Ag", "F", "F", "F", "F", "F", "F" ]
2023-11-16 06:57:59
[ 0.1111111111111111, 0.2222222222222222, 0.6666666666666666 ]
[ [ 1.6505021, -0.0000169, -0.00000899 ], [ -0.0000169, 1.8791395, 0.00001628 ], [ -0.00000899, 0.00001628, 1.8791201 ] ]
-49.124717
[ 3.429, 3.429, 0.003, -0.016, -0.016, -0.016, -0.016, -0.016, -0.016 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00460004, -0.00050372, -0.00029081 ], [ 0.00460005, -0.00050373, 0.0002908 ], [ 0.00460005, -1e-8, -0.00058167 ], [ -0.00460005, 0.00050373, -0.0002908 ], [ 0.00460004, 0.00050372, 0.00029081 ], [ -0.00460005, 1e-8, 0.00058167 ] ]
6.999998
4.614965
pbe
true
583252222f19c2ff09e975f433f3f51f_162_Cr2Ag1F6
[ "Ag", "In", "K" ]
3
ABC
AgInK
K1 In1 Ag1
3
[ 1, 1, 1 ]
3
[ [ 5.20014484, 0, 0 ], [ 2.60007242, 4.50345754, 0 ], [ 2.60007242, 1.50115251, 4.24590048 ] ]
agm004411566
[ [ 7.80021726, 4.5034575375, 3.1844253600000005 ], [ 0, 0, 0 ], [ 5.20014484, 3.002305025, 2.12295024 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "In", "K" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 3.68485, 0, 0 ], [ 0, 3.68485, 0 ], [ 0, 0, 3.68485 ] ]
-6.246756
[ 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000022
2.071047
pbe
true
f94f0e9d9f3251e1187ab72fa424bff9_216_K1In1Ag1
[ "Ag", "Ge", "Ir" ]
8
A2BC
Ag2GeIr
Ag4 Ge2 Ir2
3
[ 1, 1, 1 ]
3
[ [ 3.73874771, 0, 0 ], [ 0, 3.73874771, 0 ], [ 1.86937386, 1.86937386, 10.09689495 ] ]
agm002833291
[ [ 1.869373855, 1.869373855, 0 ], [ 1.8693738575, 3.7387477125000004, 5.048447475 ], [ 0, 0, 0 ], [ 3.7387477125000004, 1.8693738575, 5.048447475 ], [ 2.812926027544998, 0.93468692875, 2.5242237375 ], [ 0.9258216849550023, 2.80406078375, 2.5242237375 ], [ 2.80406078625, 2.7951955424550023, 7.5726712124999995 ], [ 4.67343464125, 4.682299885044998, 7.5726712124999995 ] ]
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ge", "Ge", "Ir", "Ir", "Ag", "Ag", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 6.820852, 0, 0 ], [ 0, 6.820852, 0 ], [ 0, 0, 1.5683124 ] ]
-35.331658
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00030625, 0, 0 ], [ 0.00030625, 0, 0 ], [ 0, 0.00030625, 0 ], [ 0, -0.00030625, 0 ] ]
0
3.710703
pbe
true
cf5fc445652dedb8ebfb3d7fa6ebaaf7_122_Ag4Ge2Ir2
[ "Ag", "Mn", "P" ]
3
ABC
AgMnP
Mn1 Ag1 P1
3
[ 1, 1, 1 ]
3
[ [ 4.20550286, 0, 0 ], [ 2.10275143, 3.64207231, 0 ], [ 2.10275143, 1.2140241, 3.43377871 ] ]
agm004273004
[ [ 4.20550286, 2.428048205, 1.716889355 ], [ 6.308254290000001, 3.6420723075000003, 2.5753340325 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Mn", "P" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]
[ [ 4.4107823, 0, 0 ], [ 0, 4.4107823, 0 ], [ 0, 0, 4.4107823 ] ]
-16.792711
[ 0.082, 3.511, -0.093 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
3.667131
1.110001
pbe
true
f002635af120e4cb956d2d95bb55a356_216_Mn1Ag1P1
[ "Ag", "Hf", "In" ]
4
A2BC
AgHf2In
Hf2 In1 Ag1
3
[ 1, 1, 1 ]
3
[ [ 3.10337936, 0, 0 ], [ 0, 3.10337936, 0 ], [ 0, 0, 8.54519631 ] ]
agm001133864
[ [ 0, 0, 6.483489447417473 ], [ 0, 0, 2.0617068625825263 ], [ 1.55168968, 1.55168968, 0 ], [ 1.55168968, 1.55168968, 4.272598155 ] ]
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Hf", "Hf", "Ag", "In" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 4.152496, 0, 0 ], [ 0, 4.152496, 0 ], [ 0, 0, 4.4120784 ] ]
-25.721758
[ 0, 0, 0, 0 ]
[ [ 0, 0, 0.00499829 ], [ 0, 0, -0.00499829 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0.000001
3.38066
pbe
true
04830e845611905f4d94c2d4824ef230_123_Hf2In1Ag1
[ "Ag", "Ho", "In" ]
12
A6B5C
AgHo6In5
Ho6 In5 Ag1
3
[ 1, 1, 1 ]
3
[ [ 5.02352369, -0.02997557, 1.67412867 ], [ 0.03970458, 7.38581589, 0.01323154 ], [ -0.00245802, -0.01498828, 8.38143026 ] ]
agm006097553
[ [ 4.2268064834636, 5.532413397774689, 4.164712685246285 ], [ 4.206591773038907, 1.793450996736217, 4.157976137809434 ], [ 2.5191087236669043, 1.7848590866281988, 9.22176207508999 ], [ 2.5416615263330957, 5.555992953371801, 0.8470283949100101 ], [ 0.8541784769610936, 5.5474010432637835, 5.910814332190567 ], [ 0.8339637665364007, 1.8084386422253116, 5.904077784753715 ], [ 0, 0, 0 ], [ 3.371370594117041, 3.6629320609534806, 6.69788688267793 ], [ 1.6872773451717358, -0.0149879471747544, 3.3110773050840154 ], [ 0.01985229, 3.692907945, 0.00661577 ], [ 3.373492904828264, 7.355839987174754, 6.757713164915985 ], [ 1.6893996558829592, 3.677919979046519, 3.37090358732207 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ag", "In", "In", "In", "In", "In" ]
2023-11-16 06:57:59
[ 0.08333333333333333, 0.5, 0.4166666666666667 ]
[ [ 2.7690034, 0.00186452, 0.00654521 ], [ 0.00186452, 3.1153152, 0.00062105 ], [ 0.00654521, 0.00062105, 2.7515438 ] ]
-49.20255
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00016534, 0.00135736, -0.0004718 ], [ 0.00015074, -0.00135736, -0.00047666 ], [ -0.00000727, -0.00135254, -0.00000242 ], [ 0.00000727, 0.00135254, 0.00000242 ], [ -0.00015074, 0.00135736, 0.00047666 ], [ -0.00016534, -0.00135736, 0.0004718 ], [ 0, 0, 0 ], [ 0.00180947, 0, -0.00542963 ], [ 0.0015426, 0, -0.00462883 ], [ 0, 0, 0 ], [ -0.0015426, 0, 0.00462883 ], [ -0.00180947, 0, 0.00542963 ] ]
-0.000006
9.773678
pbe
true
8f22614f6cd21d9d3cd779a007383a3b_65_Ho6In5Ag1
[ "Ag", "Ho", "Pt" ]
18
A6B2C
AgHo6Pt2
Ho12 Ag2 Pt4
3
[ 1, 1, 1 ]
3
[ [ 7.92709026, -0.10915303, -2.93371298 ], [ -4.23697471, 6.94946054, -2.28262874 ], [ -0.12703397, 0.10915301, 8.45158568 ] ]
agm005797588
[ [ 1.110376541620306, 5.005971039753145, 3.7239261893869195 ], [ 2.452705038379694, 1.9434894802468552, -0.4886822293869189 ], [ -0.4828527966215442, 2.0526423882951366, 5.976104482808435 ], [ 4.045934376621544, 4.896818131704863, -2.740860522808435 ], [ 3.092665693761521, 5.258703973399818, 0.6853375918041988 ], [ 0.4704158862384793, 1.6907565466001815, 2.5499063681958023 ], [ -1.8029623293438815, 5.367856995626894, 5.763550828742939 ], [ 5.366043909343882, 1.5816035243731055, -2.5283068687429378 ], [ 3.892720377677959, 2.557976802010444, 2.7692750266086303 ], [ -0.32963879767795884, 4.391483717989555, 0.4659689333913702 ], [ -1.8113001693316408, 6.788013005856885, 2.5604517749147466 ], [ 5.374381749331641, 0.161447514143114, 0.6747921850852543 ], [ -2.18200434, 3.529306775, 3.0844784700000005 ], [ 0, 0, 0 ], [ 2.304957704849743, 2.5799641118974543, 5.013725829830684 ], [ 1.2581237481162872, 4.369496517255555, -1.7784734182450024 ], [ 0.9377825482287125, 6.949460526731487, 1.3780694322573015 ], [ 2.6252990317712874, -6.7314873993235415e-9, 1.8571745277426992 ] ]
[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ag", "Ag", "Pt", "Pt", "Pt", "Pt" ]
2023-11-16 06:57:59
[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]
[ [ 1.8610206, -0.08765635, 0.02516391 ], [ -0.08765635, 1.8047427, 0.12391099 ], [ 0.02516391, 0.12391099, 1.8432504 ] ]
-96.972728
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00015941, -0.00037754, 0.00031922 ], [ 0.00015941, 0.00037754, -0.00031922 ], [ 0.00024793, 0.00037754, -0.0002566 ], [ -0.00024793, -0.00037754, 0.0002566 ], [ 0.00167967, -0.00130029, -0.00051688 ], [ -0.00167967, 0.00130029, 0.00051688 ], [ -0.00007185, -0.00130029, -0.00175593 ], [ 0.00007185, 0.00130029, 0.00175593 ], [ -0.0009542, 0.00146767, 0.00134886 ], [ 0.0009542, -0.00146767, -0.00134886 ], [ -0.00091058, 0.00154854, 0.00128719 ], [ 0.00091058, -0.00154854, -0.00128719 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00024017, -0.00038847, -0.0003395 ], [ -0.00024017, 0.00038847, 0.0003395 ], [ 0.00219223, 0, 0.00155082 ], [ -0.00219223, 0, -0.00155082 ] ]
-0.000153
20.607388
pbe
true
a4138107740115790788a8fa4be1e5f6_71_Ho12Ag2Pt4
[ "Ag", "In", "Se" ]
6
A4BC
AgInSe4
In1 Ag1 Se4
3
[ 1, 1, 1 ]
3
[ [ 0, 4.14498236, 4.14498236 ], [ 4.14498236, 0, 4.14498236 ], [ 4.14498236, 4.14498236, 0 ] ]
agm005471492
[ [ 0, 0, 0 ], [ 6.21747354, 6.21747354, 6.21747354 ], [ 3.1102755532513267, 5.179689166748674, 5.179689166748674 ], [ 5.179689166748674, 5.179689166748674, 3.1102755532513267 ], [ 5.179689166748674, 3.1102755532513267, 5.179689166748674 ], [ 3.1102755532513267, 3.1102755532513267, 3.1102755532513267 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "In", "Ag", "Se", "Se", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]
[ [ 2.1211648, 0, 0 ], [ 0, 2.1211648, 0 ], [ 0, 0, 2.1211648 ] ]
-17.380929
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00083176, -0.00083176, -0.00083176 ], [ -0.00083176, -0.00083176, 0.00083176 ], [ -0.00083176, 0.00083176, -0.00083176 ], [ 0.00083176, 0.00083176, 0.00083176 ] ]
-0.000001
1.732049
pbe
true
1bff4a37e4ce8535ef389fcb1c4b718b_216_In1Ag1Se4
[ "Ag", "In", "Sr" ]
12
A3B2C
Ag2In3Sr
Sr2 In6 Ag4
3
[ 1, 1, 1 ]
3
[ [ 5.87636573, 0, 0 ], [ 0, 7.26204376, 0.27409623 ], [ 0, -1.19034198, 7.16906509 ] ]
agm003420507
[ [ 1.4690914325, 2.0197128596596436, 2.4759201257287784 ], [ 4.4072742975, 4.0519889203403565, 4.967241194271222 ], [ 4.4072742975, 3.126029182421853, 0.7915631190984393 ], [ 4.4072742975, 0.1474478357634016, 3.2213180148075518 ], [ 1.4690914325, 2.9456725975781475, 6.65159820090156 ], [ 4.4072742975, 0.23345177249448704, 0.286183226066878 ], [ 1.4690914325, 5.838250007505512, 7.156978093933122 ], [ 1.4690914325, 5.9242539442365985, 4.221843305192448 ], [ 2.938182865, 5.257352975689083, 1.909407366634513 ], [ 0, 5.257352975689083, 1.909407366634513 ], [ 0, 0.8143488043109172, 5.533753953365487 ], [ 2.938182865, 0.8143488043109172, 5.533753953365487 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Sr", "Sr", "In", "In", "In", "In", "In", "In", "Ag", "Ag", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.3333333333333333, 0.5, 0.16666666666666666 ]
[ [ 4.0391803, 0, 0 ], [ 0, 4.3114195, 0.06478778 ], [ 0, 0.06478778, 4.337991 ] ]
-33.743937
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, -0.00037686, -0.00046198 ], [ 0, 0.00037686, 0.00046198 ], [ 0, 0.00337448, -0.00206543 ], [ 0, -0.00270122, 0.00289077 ], [ 0, -0.00337448, 0.00206543 ], [ 0, -0.0008844, -0.00108417 ], [ 0, 0.0008844, 0.00108417 ], [ 0, 0.00270122, -0.00289077 ], [ 0, 0.00396644, -0.00323559 ], [ 0, 0.00396644, -0.00323559 ], [ 0, -0.00396644, 0.00323559 ], [ 0, -0.00396644, 0.00323559 ] ]
0
4.464689
pbe
true
83f475ca25d008082159545efdbd99c8_63_Sr2In6Ag4
[ "Ag", "In", "Tm" ]
6
A4BC
Ag4InTm
Tm1 In1 Ag4
3
[ 1, 1, 1 ]
3
[ [ 5.57345066, 0, 0 ], [ 2.78672533, 4.82674986, 0 ], [ 2.78672533, 1.60891662, 4.5507034 ] ]
agm001169698
[ [ 2.78672533, 1.60891662, 1.13767585 ], [ 5.573453474592583, 3.2178316471725457, 0.56968776885995 ], [ 5.573453474592583, 1.6097173295342753, 2.8439048419812276 ], [ 6.966121325366053, 4.021888805991681, 2.8439048419812276 ], [ 4.180785623819111, 4.021888805991681, 2.8439048419812276 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Tm", "Ag", "Ag", "Ag", "Ag", "In" ]
2023-11-16 06:57:59
[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]
[ [ 4.722728, 0, 0 ], [ 0, 4.722728, 0 ], [ 0, 0, 4.722728 ] ]
-19.847357
[ 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, -0.00129935 ], [ 0, -0.00122503, 0.00043312 ], [ 0.00106091, 0.00061252, 0.00043312 ], [ -0.00106091, 0.00061252, 0.00043312 ], [ 0, 0, 0 ] ]
-0.000001
2.0267
pbe
true
170cb482aff8fe385bd32b165c225994_216_Tm1In1Ag4
[ "Ag", "La", "Yb" ]
4
A2BC
Ag2LaYb
Yb1 La1 Ag2
3
[ 1, 1, 1 ]
3
[ [ 5.28800045, 0.00041748, 0.0002952 ], [ 2.64436177, 4.58016895, 0 ], [ 2.64436177, 1.52672298, 4.3182247 ] ]
agm002132800
[ [ 2.6441843815888992, 1.526825398695363, 1.079628593451488 ], [ 5.288415082894606, 3.05362405468976, 2.159238276957718 ], [ 5.2879539716576405, 0.00044434481793079997, 0.000314196294992 ], [ 7.932543574136664, 4.5804816911574555, 3.238889665956702 ] ]
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Yb", "Ag", "Ag", "La" ]
2023-11-16 06:57:59
[ 0.5, 0.25, 0.25 ]
[ [ 2.3994782, 0.29335448, 0.20743294 ], [ 0.29335448, 2.7382147, -0.11976146 ], [ 0.20743294, -0.11976146, 2.822899 ] ]
-13.639466
[ 0, 0, 0, 0 ]
[ [ -0.00000483, 0.00000279, 0.00000197 ], [ -0.00987236, 0.00569981, 0.00403038 ], [ 0.00986409, -0.00569503, -0.004027 ], [ 0.00001311, -0.00000757, -0.00000535 ] ]
0.000001
3.241472
pbe
true
0cfac14c5315ade17f11c875614fb4c1_225_Yb1La1Ag2
[ "Ag", "Mg", "Zn" ]
5
A2B2C
Ag2MgZn2
Mg1 Zn2 Ag2
3
[ 1, 1, 1 ]
3
[ [ 3.98301484, 0, 0 ], [ 0, 3.98301484, 0 ], [ 1.99150742, 1.99150742, 5.98803591 ] ]
agm002931682
[ [ 1.9915074199999998, 1.9915074199999998, 1.1894368662829595 ], [ 3.98301484, 3.98301484, 4.79859904371704 ], [ 0, 0, 0 ], [ 3.98301484, 1.99150742, 2.994017955 ], [ 1.99150742, 3.98301484, 2.994017955 ] ]
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Zn", "Zn", "Mg", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.4, 0.2, 0.4 ]
[ [ 4.6376343, 0, 0 ], [ 0, 4.6376343, 0 ], [ 0, 0, 8.698881 ] ]
-9.648889
[ 0, 0, 0, 0, 0 ]
[ [ 0, 0, -0.0033638 ], [ 0, 0, 0.0033638 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
-0
1.554625
pbe
true
1dfa8ea681079e9dbc6fa0ef981ed81e_139_Mg1Zn2Ag2
[ "Ag", "Ni", "Tl" ]
10
A2B2C
AgNi2Tl2
Tl4 Ni4 Ag2
3
[ 1, 1, 1 ]
3
[ [ 7.15537483, 0, 0 ], [ 0, 7.15537483, 0 ], [ 0, 0, 3.45845681 ] ]
agm003003360
[ [ 2.673295476623123, 6.250982891623123, 0 ], [ 6.250982891623123, 4.482079353376877, 0 ], [ 4.482079353376877, 0.9043919383768771, 0 ], [ 0.9043919383768771, 2.673295476623123, 0 ], [ 1.2271075003371832, 4.804794915337184, 1.729228405 ], [ 4.804794915337184, 5.928267329662817, 1.729228405 ], [ 5.928267329662817, 2.350579914662817, 1.729228405 ], [ 2.350579914662817, 1.2271075003371832, 1.729228405 ], [ 0, 0, 0 ], [ 3.577687415, 3.577687415, 0 ] ]
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ni", "Ni", "Ni", "Ni", "Tl", "Tl", "Tl", "Tl", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.2, 0.4, 0.4 ]
[ [ -5.4694242, 0, 0 ], [ 0, -5.4694242, 0 ], [ 0, 0, -4.4683022 ] ]
-36.029412
[ -0.001, 0.001, -0.001, 0.001, 0, 0, -0.001, 0.001, 0, 0 ]
[ [ -0.01678484, -0.01678484, 0 ], [ -0.01678484, 0.01678484, 0 ], [ 0.01678484, 0.01678484, 0 ], [ 0.01678484, -0.01678484, 0 ], [ -0.00598765, -0.00598765, 0 ], [ -0.00598765, 0.00598765, 0 ], [ 0.00598765, 0.00598765, 0 ], [ 0.00598765, -0.00598765, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
5.320134
pbe
true
124e9fff05069e7b45ddc51cedcfd0b3_127_Tl4Ni4Ag2
[ "Ag", "O", "P" ]
8
A2BC
AgO2P
Ag2 P2 O4
3
[ 1, 1, 1 ]
3
[ [ 4.88205527, 0, 0 ], [ 0, 4.88205527, 0 ], [ 2.44102764, 2.44102764, 4.94974118 ] ]
agm002871447
[ [ 2.441027635, 2.441027635, 0 ], [ 2.4410276375000004, 4.882055272500001, 2.47487059 ], [ 3.148978327776363, 1.2205138187500002, 1.237435295 ], [ 1.7330769447236367, 3.6615414537500004, 1.237435295 ], [ 3.66154145625, 4.174104582223637, 3.712305885 ], [ 6.10256909125, 5.590005965276363, 3.712305885 ], [ 0, 0, 0 ], [ 4.882055272500001, 2.4410276375000004, 2.47487059 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "P", "P", "O", "O", "O", "O", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.25, 0.5, 0.25 ]
[ [ 1.5602098, 0, 0 ], [ 0, 1.5602098, 0 ], [ 0, 0, 1.9829806 ] ]
-39.252321
[ 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.01869914, 0, 0 ], [ -0.01869914, 0, 0 ], [ 0, -0.01869914, 0 ], [ 0, 0.01869914, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
0
3.115264
pbe
true
515604b912cc2bf83f8d95659f0e2930_122_Ag2P2O4
[ "Ag", "O", "Pb" ]
14
A4B2C
Ag2O4Pb
Ag4 Pb2 O8
3
[ 1, 1, 1 ]
3
[ [ 6.30300421, 0.10772894, -0.18663617 ], [ -1.99843303, 5.97877354, 0.18663617 ], [ -2.30613815, -2.93444174, 5.08380558 ] ]
agm003449670
[ [ 4.320815655602215, -0.7731118488353481, 2.146568227132595 ], [ 1.1693135506022148, 0.7567747395481323, 3.15404896625 ], [ -1.323166110602215, 3.218494388835348, 4.161529705367405 ], [ -0.17009703560221487, 3.1019642004518673, 0.70546426125 ], [ 0, 0, 0 ], [ 3.1515021049999996, 2.3365730399999998, 1.2242923525 ], [ -1.7599239180466533, 3.8544027609221745, 1.9661276530338052 ], [ 1.4679578116665046, 3.217571449466357, 2.3542026556471374 ], [ -2.9129929930466534, 1.7505042476877075, 4.1405314468528625 ], [ -1.2370959060212834, -1.0807752402856918, 4.528606449466195 ], [ 0.314888736666505, 1.7329899416331076, 4.886084649339027 ], [ 1.9144061989787162, -1.0442714081189417, 4.425267568158085 ], [ 2.3744259674014314, 0.27641867773040985, 1.4220132831609726 ], [ -0.7770761375985685, 0.8592318509648766, 1.882830364341915 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Ag", "Ag", "Ag", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]
[ [ 0.3713382, -0.12897341, 0.22344138 ], [ -0.12897341, 0.28018877, -0.15802497 ], [ 0.22344138, -0.15802497, 0.46274668 ] ]
-61.500422
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00064622, 0.00045703, 0.00079122 ], [ -0.00064622, -0.00091373, 0 ], [ 0.00064622, -0.00045703, -0.00079122 ], [ 0.00064622, 0.00091373, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00030134, -0.0016849, 0.00319164 ], [ -0.00191161, -0.0003559, -0.00305538 ], [ 0.00030134, -0.00192096, 0.00305538 ], [ -0.00168903, -0.00027725, -0.00319164 ], [ -0.00191161, 0.00282374, -0.00122005 ], [ -0.00168903, 0.00290239, -0.00135631 ], [ 0.0032993, -0.00086159, 0.00122005 ], [ 0.0032993, -0.00062552, 0.00135631 ] ]
0.000018
10.007874
pbe
true
d320ff5731ad054b97208ae02b7f8921_122_Ag4Pb2O8
[ "Ag", "Pa", "S" ]
14
A7B6C
Ag7PaS6
Pa1 Ag7 S6
3
[ 1, 1, 1 ]
3
[ [ 6.45793101, 4e-7, 3.65658012 ], [ 2.19375997, 6.07390105, 3.65658135 ], [ -0.13153039, -0.09234011, 7.76329913 ] ]
agm005583728
[ [ -0.045738392979637096, -0.03211003388837411, 7.611773357692812 ], [ 6.69597670252371, 1.3336310542513603, 7.10308062956692 ], [ 3.270487400753477, 0.5857895708400586, 7.2340385158067075 ], [ 5.857582097762068, 2.877011386285144, 9.609668684732972 ], [ 5.1220731999861036, 3.5959408257090235, 6.01585546155867 ], [ 2.402529539047355, 2.7260200336371576, 5.225554268901956 ], [ 5.009371569974692, 5.844750868851109, 7.9413172496065885 ], [ 2.259665114930556, 4.531926128888651, 8.230319021281119 ], [ 5.064368586695161, 0.4645650871876849, 9.006259403173798 ], [ 4.658588434481993, 1.4310289109399736, 4.828408440773145 ], [ 7.268859800807166, 3.8954388091952636, 7.286013587843105 ], [ 1.3158909693602312, 2.27577629352113, 7.603789507800533 ], [ 4.083032825844869, 4.60539674344511, 10.096636893034615 ], [ 3.5127974346475455, 5.513320057044824, 5.802398363060018 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Pa", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "S", "S", "S", "S", "S", "S" ]
2023-11-16 06:57:59
[ 0.5, 0.07142857142857142, 0.42857142857142855 ]
[ [ 3.923071, -0.01466914, 0.03689718 ], [ -0.014664, 3.9336634, 0.02590681 ], [ 0.03689922, 0.0259039, 3.8787944 ] ]
-59.613102
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ -0.00045495, -0.0003194, 0.00080349 ], [ 0.00361365, -0.00058349, -0.0021849 ], [ -0.00188519, 0.00029769, 0.00060871 ], [ -0.00033656, -0.00187421, 0.00062221 ], [ -0.00132376, -0.00092934, 0.0023379 ], [ -0.00054387, 0.00021184, -0.0042228 ], [ 0.00152438, 0.00359697, -0.0017061 ], [ 0.00043213, 0.00032012, 0.00192973 ], [ 0.00485815, 0.00079346, -0.00339629 ], [ -0.0019796, -0.00216616, 0.00537347 ], [ -0.00321372, -0.00112603, 0.00508816 ], [ 0.00088658, 0.00011892, -0.00591319 ], [ 0.00167941, 0.00429972, -0.00380237 ], [ -0.00325667, -0.0026401, 0.00446198 ] ]
0
-0.016978
pbe
true
f175e809d6bb0bc16ae81c60c2d23a46_146_Pa1Ag7S6
[ "Ag", "Pa", "Se" ]
13
A8B3C2
Ag2Pa3Se8
Pa3 Ag2 Se8
3
[ 1, 1, 1 ]
3
[ [ 6.7986765, 0.19171175, -2.53615897 ], [ -1.72042036, 7.16960297, -4.06996687 ], [ 0.37396744, -0.27066079, 8.07867361 ] ]
agm005625927
[ [ 3.39933825, 0.095855875, -1.268079485 ], [ 5.89226299650997, 5.256853318894151, 2.513540941395452 ], [ -0.4400394165099696, 1.833800611105849, -1.0409931713954532 ], [ 3.1067868211929235, 4.757097363123269, -1.6467749515713312 ], [ 2.345436758807076, 2.333556566876731, 3.1193227215713306 ], [ 4.945520957334752, 2.6497081712500052, 2.5771757931656043 ], [ 0.5067026226652477, 4.4409457587499945, -1.104628023165605 ], [ 3.8875353072971617, 6.2568336950894, 0.6651113748182018 ], [ 1.5646882727028384, 0.8338202349105999, 0.8074363951817973 ], [ 4.6437397748550335, 2.580544831630734, -1.4628093794604538 ], [ 3.7221117062762668, 6.421296482417803, -3.643087986240988 ], [ 1.7301118737237333, 0.6693574475821966, 5.115635756240986 ], [ 0.8084838051449672, 4.5101090983692655, 2.9353571494604522 ] ]
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Pa", "Pa", "Pa", "Ag", "Ag", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.15384615384615385, 0.23076923076923078, 0.6153846153846154 ]
[ [ 1.0217134, -0.00805039, 0.00762047 ], [ -0.00805019, 1.0478092, -0.04148284 ], [ 0.00762082, -0.04148275, 0.9969928 ] ]
-75.176813
[ 0.397, 0.425, 0.425, -0.002, -0.002, -0.017, -0.017, -0.016, -0.016, -0.017, -0.017, -0.017, -0.017 ]
[ [ 0, 0, 0 ], [ 0.00137858, -0.00574504, 0.00326129 ], [ -0.00137858, 0.00574504, -0.00326129 ], [ -0.00162342, -0.00153334, -0.00201488 ], [ 0.00162342, 0.00153334, 0.00201488 ], [ 0.00222589, -0.00043815, -0.00171275 ], [ -0.00222589, 0.00043815, 0.00171275 ], [ 0.00053447, 0.00183681, 0.00300977 ], [ -0.00053447, -0.00183681, -0.00300977 ], [ -0.00016533, -0.0033165, -0.00012381 ], [ -0.00128061, 0.00133123, -0.00276219 ], [ 0.00128061, -0.00133123, 0.00276219 ], [ 0.00016533, 0.0033165, 0.00012381 ] ]
1.179481
8.144333
pbe
true
55066f9cda7c045ffb0791b463be2f35_12_Pa3Ag2Se8
[ "Li", "Ni", "O", "P" ]
22
A7B2CD
LiNiO7P2
Li2 Ni2 P4 O14
4
[ 1, 1, 1 ]
3
[ [ 5.07308084, -0.0115252, 0.00858748 ], [ 0.3281326, 6.1234129, -0.06547248 ], [ 0.25178276, 2.78073293, 8.26487369 ] ]
agm005226904
[ [ 4.251577262893543, 2.4997292881326336, 3.957420800546444 ], [ 1.4014189371064578, 6.392891341867366, 4.2505678894535555 ], [ 4.201648898745717, 5.3764307548797685, 6.075025590684896 ], [ 1.4513473012542828, 3.516189875120231, 2.1329630993151034 ], [ 4.125709268189235, 1.6292327318804876, 1.0851776737394165 ], [ 3.8764288971809133, 5.511943753993093, 2.802487998569513 ], [ 1.776567302819087, 3.3806768760069064, 5.405500691430486 ], [ 1.5272869318107656, 7.263387898119513, 7.1228110162605835 ], [ 5.17094175015893, 7.0333942111947785, 6.65035279832921 ], [ 4.726208925717739, 4.225482094284383, 2.7477278810090318 ], [ 4.3995416707495245, 6.427083718105009, 3.92407969444289 ], [ 4.108464426012722, 4.56287213064541, 7.8890060474516845 ], [ 4.087849018034746, 6.21818041022875, 1.370353714209511 ], [ 3.262854339530385, 3.698091061021105, 5.2728391371054375 ], [ 3.197857437478484, 2.459250456979061, 2.0298701859647834 ], [ 2.455138762521516, 6.43337017302094, 6.178118504035217 ], [ 2.3901418604696145, 5.194529568978895, 2.935149552894562 ], [ 1.565147181965254, 2.6744402197712507, 6.837634975790489 ], [ 1.5445317739872786, 4.329748499354591, 0.3189826425483154 ], [ 1.2534545292504764, 2.4655369118949917, 4.28390899555711 ], [ 0.9267872742822624, 4.667138535715616, 5.460260808990968 ], [ 0.48205444984107, 1.859226418805222, 1.5576358916707904 ] ]
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
[ "Li", "Li", "Ni", "Ni", "P", "P", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2023-11-16 06:57:59
[ 0.09090909090909091, 0.09090909090909091, 0.6363636363636364, 0.18181818181818182 ]
[ [ 0.1918281, -0.09482033, 0.10326825 ], [ -0.09482025, 0.7503436, -0.3925537 ], [ 0.10326843, -0.392554, 0.99935794 ] ]
-141.122499
[ 0, 0, 1.879, 1.879, -0.001, -0.002, -0.002, -0.001, 0.177, 0.232, 0.079, 0.11, 0.04, 0.06, 0.315, 0.315, 0.06, 0.04, 0.11, 0.079, 0.232, 0.177 ]
[ [ 0.00018449, 0.00244611, 0.00144341 ], [ -0.00018449, -0.00244611, -0.00144341 ], [ 0.00348428, 0.00218065, -0.0149323 ], [ -0.00348428, -0.00218065, 0.0149323 ], [ 0.003886, -0.00077404, 0.00025568 ], [ -0.00096861, -0.00278196, -0.00184794 ], [ 0.00096861, 0.00278196, 0.00184794 ], [ -0.003886, 0.00077404, -0.00025568 ], [ 0.00218153, -0.00227376, 0.00250224 ], [ 0.00248355, 0.00274663, 0.00177893 ], [ 0.00140148, 0.00140943, -0.00298265 ], [ -0.00221345, -0.00019091, 0.00517783 ], [ -0.00000594, -0.00099966, 0.00170631 ], [ -0.00116444, 0.00024264, 0.00001826 ], [ 0.00246054, -0.00105717, -0.00133666 ], [ -0.00246054, 0.00105717, 0.00133666 ], [ 0.00116444, -0.00024264, -0.00001826 ], [ 0.00000594, 0.00099966, -0.00170631 ], [ 0.00221345, 0.00019091, -0.00517783 ], [ -0.00140148, -0.00140943, 0.00298265 ], [ -0.00248355, -0.00274663, -0.00177893 ], [ -0.00218153, 0.00227376, -0.00250224 ] ]
6.122132
5.384193
pbe
true
6c0167768ef3d6868a85261c42f6c711_2_Li2Ni2P4O14
[ "Ag", "Pu", "Zn" ]
19
A12B5C2
Ag5Pu2Zn12
Pu2 Zn12 Ag5
3
[ 1, 1, 1 ]
3
[ [ 6.93743597, 0.09517968, 0.68702401 ], [ 0.63163713, 6.9092776, 0.687024 ], [ 0.10285182, 0.09517968, 6.9706127 ] ]
agm005678411
[ [ 4.988755641823848, 4.61661894614854, 5.4262096710037016 ], [ 2.6831692781761514, 2.483018013851461, 2.9184510389962983 ], [ 2.6361655320440254, 4.949489975933747, 7.657636703015759 ], [ 5.507927643913064, 7.0044572800000005, 3.2690265474012494 ], [ 0.26232069404291036, 2.150146984066253, 5.075634159582992 ], [ 5.0357593879559746, 2.150146984066253, 0.6870240069842416 ], [ 2.1639972760869357, 0.09517968, 5.07563416259875 ], [ 7.40960422595709, 4.949489975933748, 3.2690265504170077 ], [ 2.7516444937148608, 2.5463853633419875, 6.320603511220434 ], [ 3.0081965686672762, 5.85239808201025, 3.2719792611773455 ], [ 6.0675965671932115, 2.5463853633419875, 3.27197926602907 ], [ 4.663728351332724, 1.2472388779897503, 5.072681448822656 ], [ 4.92028042628514, 4.553251596658013, 2.0240571987795657 ], [ 1.604328352806789, 4.553251596658013, 5.0726814439709305 ], [ 0.05142591, 0.04758984, 3.48530635 ], [ 0.315818565, 3.4546388, 0.343512 ], [ 3.468717985, 0.04758984, 0.343512005 ], [ 6.862176720784255, 6.350292003761098, 7.463907306721273 ], [ 0.8097481992157449, 0.7493449562389025, 0.8807534032787274 ] ]
[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
[ "Pu", "Pu", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Ag", "Ag", "Ag", "Ag", "Ag" ]
2023-11-16 06:57:59
[ 0.2631578947368421, 0.10526315789473684, 0.631578947368421 ]
[ [ 5.3882775, 0.06413978, 0.07538743 ], [ 0.06413978, 5.3783236, 0.06976397 ], [ 0.07538743, 0.06976397, 5.4009657 ] ]
-59.713954
[ 5.376, 5.376, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001, 0, 0, 0, 0, 0, 0, 0.005, 0.005, 0.005, 0.008, 0.008 ]
[ [ -0.0001404, -0.00012993, -0.00015272 ], [ 0.0001404, 0.00012993, 0.00015272 ], [ 0.00231443, -0.00250099, 0 ], [ -0.00250851, 0, 0.00230628 ], [ 0.00019408, 0.00250099, -0.00230628 ], [ -0.00231443, 0.00250099, 0 ], [ 0.00250851, 0, -0.00230628 ], [ -0.00019408, -0.00250099, 0.00230628 ], [ -0.00194333, -0.00179836, -0.00328219 ], [ -0.00203341, -0.00295921, -0.00221172 ], [ -0.00310767, -0.00179836, -0.00221172 ], [ 0.00203341, 0.00295921, 0.00221172 ], [ 0.00194333, 0.00179836, 0.00328219 ], [ 0.00310767, 0.00179836, 0.00221172 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00119952, -0.00111005, -0.00130471 ], [ 0.00119952, 0.00111005, 0.00130471 ] ]
11.432888
24.233698
pbe
true
7e489d5c6b0db378c9f879a4139036c3_166_Pu2Zn12Ag5
[ "Ag", "Rb", "W" ]
5
A3BC
AgRb3W
Rb3 Ag1 W1
3
[ 1, 1, 1 ]
3
[ [ 7.01059859, 0, 0 ], [ 0, 7.01059859, 0 ], [ 0, 0, 7.01059859 ] ]
agm002574904
[ [ 0, 3.505299295, 0 ], [ 0, 0, 3.505299295 ], [ 3.505299295, 0, 0 ], [ 3.505299295, 3.505299295, 3.505299295 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Rb", "Rb", "Rb", "Ag", "W" ]
2023-11-16 06:57:59
[ 0.2, 0.6, 0.2 ]
[ [ 0.7007486, 0, 0 ], [ 0, 0.7007486, 0 ], [ 0, 0, 0.7007486 ] ]
-11.428578
[ 0.044, 0.031, 0.052, 0.003, 3.462 ]
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
5.99998
2.136339
pbe
true
f92298fc57e69eb6922be8da1a4022e3_221_Rb3Ag1W1
[ "Ag", "S", "Sb" ]
12
A5B5C2
Ag5S5Sb2
Ag5 Sb2 S5
3
[ 1, 1, 1 ]
3
[ [ 3.76730171, 0, 0 ], [ -1.88365085, 7.12287404, 0.7382671 ], [ 0, -2.25645185, 9.31076417 ] ]
agm003374130
[ [ 1.883650855, -1.128225925, 4.655382085 ], [ 1.8836527399718788, 1.7514170489942564, 0.7334509182620046 ], [ 1.8836527407800037, 2.2438358464724604, 3.5712337716086195 ], [ -0.000001880780003414202, 2.622586343527539, 6.477797498391381 ], [ -0.000001879971878572122, 3.1150051410057444, 9.315580351737996 ], [ 0.0000019033289445639764, -0.46542940120717297, 6.991740355308665 ], [ 1.883648956671055, 5.331851591207174, 3.0572909146913347 ], [ 2.0076200197677626e-8, 0.705755359207893, 4.55805482796891 ], [ 1.8836489735962847, 1.3276197614592138, 8.062801896734966 ], [ 0.0000018864037149707163, 3.538802428540787, 1.9862293732650351 ], [ 1.8836508399238, 4.160666830792108, 5.490976442031091 ], [ 0, 0, 0 ] ]
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Ag", "Ag", "Ag", "Ag", "Sb", "Sb", "S", "S", "S", "S", "S" ]
2023-11-16 06:57:59
[ 0.4166666666666667, 0.4166666666666667, 0.16666666666666666 ]
[ [ 3.429985, 0, 0 ], [ 0, 3.3223293, -0.00435203 ], [ 0, -0.0043518, 3.4864507 ] ]
-42.279633
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0, 0, 0 ], [ 0, 0.00107421, 0.00160633 ], [ 0, -0.00337417, -0.00197876 ], [ 0, 0.00337417, 0.00197876 ], [ 0, -0.00107421, -0.00160633 ], [ 0, -0.00057819, 0.00330582 ], [ 0, 0.00057819, -0.00330582 ], [ 0, -0.00313067, 0.00088211 ], [ 0, 0.00026487, -0.00144893 ], [ 0, -0.00026487, 0.00144893 ], [ 0, 0.00313067, -0.00088211 ], [ 0, 0, 0 ] ]
-0.000004
3.841134
pbe
true
cf4cec9747c59fbc5dd649c63fb1a414_12_Ag5Sb2S5
[ "Ag", "Sb", "Se" ]
28
A3B3C
Ag3SbSe3
Ag12 Sb4 Se12
3
[ 1, 1, 1 ]
3
[ [ 10.16959411, 0.00000183, 0.00000171 ], [ 0.0000042, 6.49715891, -0.05217156 ], [ 0.0000048, 0.09387725, 11.01243361 ] ]
agm005901594
[ [ 8.652516452211731, 0.8270532027438279, 8.955589382051912 ], [ 6.601880993807441, 0.7801141148588814, 3.4493612198078303 ], [ 3.3696119117938528, 2.5646367342524, 7.681053538506721 ], [ 5.911854611684512, 5.35490155545127, 5.76197610444938 ], [ 1.7152030604526989, 2.5176976806630114, 2.1748363462401774 ], [ 9.342546072640497, 5.307957145455515, 0.2557710510442389 ], [ 0.8270570373595032, 1.2830808445444837, 10.704492708955762 ], [ 8.454400049547303, 4.073340309336988, 8.785427413759823 ], [ 4.25774849831549, 1.236136434548729, 5.198287655550621 ], [ 6.799991198206147, 4.0264012557476, 3.279210221493279 ], [ 3.5677221161925603, 5.810923875141118, 7.51090254019217 ], [ 1.5170866577882693, 5.763984787256172, 2.004674377948089 ], [ 4.239968292229069, 4.906590579755602, 0.3807316829883546 ], [ 0.8448377662616381, 4.953528593807595, 5.886947917102512 ], [ 9.324765343738362, 1.637509396192405, 5.073315842897489 ], [ 5.929634817770932, 1.684447410244398, 10.579532077011645 ], [ 8.240871357941389, 5.854949335615233, 6.893500634128663 ], [ 7.013530848499995, 5.808010489757969, 1.3872836227538416 ], [ 1.5704113180531616, 4.062918657477751, 0.05280779963008081 ], [ 3.5144036329059185, 4.109857567323619, 5.559024932030403 ], [ 5.426436833192617, 4.038539980159138, 9.24540130248274 ], [ 9.827975307791217, 3.991602147208429, 3.739185237594372 ], [ 0.3416278022087829, 2.5994358427915705, 7.221078522405628 ], [ 4.743166276807384, 2.5524980098408614, 1.7148624575172604 ], [ 6.655199477094082, 2.4811804226763807, 5.401238827969597 ], [ 8.599191791951037, 2.5281258296811577, 10.90745590819836 ], [ 3.156072261500005, 0.7830275002420305, 9.572980137246159 ], [ 1.9287317520586122, 0.7360886543847656, 4.066763125871337 ] ]
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]
[ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Sb", "Sb", "Sb", "Sb", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]
2023-11-16 06:57:59
[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]
[ [ 1.6111172, 0.0000014, 0.00000102 ], [ 0.0000014, 1.7423021, -0.04901157 ], [ 0.00000102, -0.04901127, 1.8205898 ] ]
-94.574723
[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
[ [ 0.00128508, 0.00193496, 0.00353566 ], [ -0.00128508, 0.00193496, 0.00353566 ], [ 0.00220497, -0.00154647, -0.00379546 ], [ -0.00279926, -0.00012526, 0.00073362 ], [ -0.00220498, -0.00154647, -0.00379546 ], [ 0.00279926, -0.00012526, 0.00073362 ], [ -0.00279926, 0.00012526, -0.00073362 ], [ 0.00220498, 0.00154647, 0.00379546 ], [ 0.00279926, 0.00012526, -0.00073362 ], [ -0.00220497, 0.00154647, 0.00379546 ], [ 0.00128508, -0.00193496, -0.00353566 ], [ -0.00128508, -0.00193496, -0.00353566 ], [ 0.00141646, 0.00017113, -0.00197461 ], [ -0.00141646, 0.00017113, -0.00197461 ], [ 0.00141646, -0.00017113, 0.00197461 ], [ -0.00141646, -0.00017113, 0.00197461 ], [ 0.00366213, -0.00183786, -0.00279293 ], [ -0.00366214, -0.00183786, -0.00279294 ], [ 0.00046936, -0.00140053, 0.00282475 ], [ -0.00046936, -0.00140053, 0.00282475 ], [ -0.00403332, 0.0018147, 0.00363612 ], [ 0.00403332, 0.0018147, 0.00363612 ], [ -0.00403332, -0.0018147, -0.00363612 ], [ 0.00403332, -0.0018147, -0.00363612 ], [ 0.00046936, 0.00140053, -0.00282475 ], [ -0.00046936, 0.00140053, -0.00282475 ], [ 0.00366214, 0.00183786, 0.00279294 ], [ -0.00366213, 0.00183786, 0.00279293 ] ]
0
-0.279058
pbe
true
c753154b3f405b2b0fd1bb652b3d67db_14_Ag12Sb4Se12