LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Ag", "Hg", "Tb" ]

9

A6B2C

AgHg6Tb2

Tb2 Ag1 Hg6

3

[ 1, 1, 1 ]

3

[ [ 5.50233563, 0, -0.36453811 ], [ 0, 8.10042722, 0 ], [ -2.4848657, -4.05021361, 5.27035575 ] ]

agm003489529

[ [ 2.431110426850859, 4.050217619711473, 1.7113626725655222 ], [ 0.5863595031491414, -0.000004009711474259255, 3.194454967434478 ], [ 0, 0, 0 ], [ -0.24891320932836636, 2.543771611103954, 1.5488379215051364 ], [ 3.2663831393283664, -1.506441998896046, 3.356979718494864 ], [ 3.2663831393283664, 1.506441998896046, 3.356979718494864 ], [ 0.26630211500000023, -2.580620333021326, 5.088086695 ], [ -0.24891320932836636, 5.556655608896046, 1.5488379215051364 ], [ 2.751167815, 6.630833943021326, -0.182269055 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]

[ "Tb", "Tb", "Ag", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ [ 5.668642, 0, 0.13214555 ], [ 0, 5.5336027, 0 ], [ 0.13214557, 0, 5.507942 ] ]

-15.401715

[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00220715, 0, 0.00473468 ], [ -0.00220715, 0, -0.00473468 ], [ 0, 0, 0 ], [ -0.00594891, -0.00565665, -0.00082347 ], [ 0.00594891, -0.00565665, 0.00082347 ], [ 0.00594891, 0.00565665, 0.00082347 ], [ 0, -0.00772768, 0 ], [ -0.00594891, 0.00565665, -0.00082347 ], [ 0, 0.00772768, 0 ] ]

-0.000005

5.227629

pbe

true

3bebc4e45e20f3fc41ec5d613bfa1889_12_Tb2Ag1Hg6

[ "Cd", "Ce", "Hg" ]

18

A4B3C2

Cd4Ce2Hg3

Ce4 Cd8 Hg6

3

[ 1, 1, 1 ]

3

[ [ 6.2736399, 0, 0 ], [ 0, 8.64381091, 0 ], [ -3.13681995, 0, 8.4519558 ] ]

agm003334660

[ [ 3.136819944300119e-8, 5.262129417438958, 1.6649833130718301 ], [ 3.136819918631801, 3.3816814925610412, 6.78697248692817 ], [ -3.136819924491465e-8, 0.9402239624389582, 6.78697248692817 ], [ 3.1368199813681996, 7.703586947561041, 1.6649833130718301 ], [ 1.568409975, 6.482858182499999, 7.267650342275052 ], [ 4.705229924999999, 2.1609527275, 1.1843054577249479 ], [ 1.5684099750000002, 2.1609527275, 1.1843054577249479 ], [ -1.5684099749999998, 6.482858182499999, 7.267650342275052 ], [ -3.1368199423807794e-8, 8.58272795075663, 2.9292687833365982 ], [ 3.136819981368199, 0.06108295924336969, 5.522687016663402 ], [ 3.1368199867897004e-8, 4.26082249575663, 5.522687016663402 ], [ 3.1368199186318004, 4.3829884142433695, 2.9292687833365982 ], [ 0, 0, 0 ], [ 3.13681995, 4.321905455, 0 ], [ 1.5684099750000002, 6.482858182499999, 4.305098010556728 ], [ 4.705229925, 2.1609527275, 4.146857789443272 ], [ 1.5684099749999998, 2.1609527275, 4.146857789443272 ], [ -1.568409975, 6.482858182499999, 4.305098010556728 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}]

[ "Ce", "Ce", "Ce", "Ce", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.4444444444444444, 0.2222222222222222, 0.3333333333333333 ]

[ [ 5.8721933, 0, 0 ], [ 0, 5.796345, 0 ], [ 0, 0, 5.806915 ] ]

-35.552476

[ 1.034, 1.034, 1.034, 1.034, 0.01, 0.01, 0.01, 0.01, 0.003, 0.003, 0.003, 0.003, 0, 0, 0.009, 0.009, 0.009, 0.009 ]

[ [ 0, 0.00399663, -0.0023849 ], [ 0, -0.00399663, 0.0023849 ], [ 0, 0.00399663, 0.0023849 ], [ 0, -0.00399663, -0.0023849 ], [ 0, 0, 0.0026426 ], [ 0, 0, -0.0026426 ], [ 0, 0, -0.0026426 ], [ 0, 0, 0.0026426 ], [ 0, 0.00121595, 0.00111484 ], [ 0, -0.00121595, -0.00111484 ], [ 0, 0.00121595, -0.00111484 ], [ 0, -0.00121595, 0.00111484 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0004686 ], [ 0, 0, 0.0004686 ], [ 0, 0, 0.0004686 ], [ 0, 0, -0.0004686 ] ]

5.459967

35.888855

pbe

true

5dc74ef69e5d399d6d2054c1bb7dc2a4_64_Ce4Cd8Hg6

[ "Cu", "Nd", "O" ]

7

A4B2C

Cu2Nd4O

Nd4 Cu2 O1

3

[ 1, 1, 1 ]

3

[ [ 4.88422879, 0, 0 ], [ 0, 4.88422879, 0 ], [ 2.4421144, 2.4421144, 7.10370205 ] ]

agm001079989

[ [ 4.884228791873624, 4.884228791873624, 2.661933614093922 ], [ 2.442114398126376, 2.442114398126376, 4.441768435906078 ], [ 0, 2.442114395, 0 ], [ 2.442114395, 0, 0 ], [ 0, 0, 0 ], [ 4.884231211505178, 4.884231211505178, 5.415757947462844 ], [ 2.4421119784948226, 2.4421119784948226, 1.6879441025371555 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]

[ "Nd", "Nd", "Nd", "Nd", "O", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ -0.33734122, 0, 0 ], [ 0, -0.33734122, 0 ], [ 0, 0, -0.34843743 ] ]

-38.010315

[ 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.00523579 ], [ 0, 0, -0.00523579 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00346592 ], [ 0, 0, -0.00346592 ] ]

0

7.932141

pbe

true

410f17da2177a05795edbdc9e82de306_139_Nd4Cu2O1

[ "Cu", "Pd", "Te" ]

14

A8B5C

Cu5Pd8Te

Cu5 Te1 Pd8

3

[ 1, 1, 1 ]

3

[ [ 6.55587208, -0.02543009, 0.04372806 ], [ -2.24218795, 6.16057619, -0.04372285 ], [ -2.07150459, -3.12757926, 5.37672151 ] ]

agm003681796

[ [ -0.8022594962601012, 1.6594123625713495, 0.6470251973487733 ], [ 3.283913232736347, 4.912326421413521, 1.1225893832207698 ], [ 2.2412224708772954, 1.912905147827823, 3.758818728243376 ], [ 2.242183745, -1.576504675, 2.7102247850000003 ], [ -0.23851704107977414, -2.469510220791203, 5.225020077857147 ], [ -1.0357543974999999, 0.7282461274999996, 4.0216117225 ], [ -0.8508326124301243, 4.2904949586542465, 0.33178002200344564 ], [ 4.576405926877723, -1.641348831267306, 3.6092379852117484 ], [ 3.565351071918817, 0.5207587882104107, 1.8829875056880596 ], [ 1.4954819001757997, -0.43889146387645633, 4.9422372556958445 ], [ 1.5258474327893707, 2.898629298392843, 1.3762816277835246 ], [ 0.011622277885278712, 2.999523068049615, 4.603017727708249 ], [ 0.7471635739408903, 0.36646451558493437, 2.2094176517466235 ], [ -2.1023213248839876, 3.034637057273202, 2.551947050832572 ] ]

[{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Cu", "Cu", "Cu", "Cu", "Cu", "Te", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.35714285714285715, 0.5714285714285714, 0.07142857142857142 ]

[ [ -4.034908, -0.04356074, 0.07489379 ], [ -0.04356681, -4.066236, -0.05265491 ], [ 0.07489026, -0.05265993, -4.006341 ] ]

-65.409379

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00194523, -0.00252601, 0.0005587 ], [ 0.00005992, 0.0020887, -0.00247194 ], [ 0.00103005, 0.00043405, 0.00303766 ], [ 0, 0, 0 ], [ -0.0030352, 0.00000325, -0.00112442 ], [ 0, 0, 0 ], [ -0.0005494, 0.0009127, 0.00219901 ], [ -0.00203746, -0.00131644, -0.00029375 ], [ -0.00112225, -0.00184745, 0.00263303 ], [ -0.0009146, -0.00152146, -0.00290759 ], [ -0.00135876, 0.00311988, 0.00015968 ], [ 0.00104476, 0.00201441, -0.00090617 ], [ 0.00154209, -0.00161068, -0.0009991 ], [ 0.00339561, 0.00024903, 0.00011488 ] ]

0

7.237224

pbe

true

5c41cf3af4f028102086ba67521eab03_82_Cu5Te1Pd8

[ "Ca", "Li", "Sm", "Sn" ]

4

ABCD

CaLiSmSn

Li1 Ca1 Sm1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 5.35364508, 0, 0 ], [ 2.67682254, 4.63639264, 0 ], [ 2.67682254, 1.54546421, 4.3712329 ] ]

agm001335774

[ [ 5.35364508, 3.0909284250000004, 2.18561645 ], [ 2.67682254, 1.5454642125000002, 1.092808225 ], [ 0, 0, 0 ], [ 8.03046762, 4.6363926375, 3.278424675 ] ]

[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Ca", "Sn", "Sm", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.5433004, 0, 0 ], [ 0, 1.5433004, 0 ], [ 0, 0, 1.5433004 ] ]

-14.371533

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000059

2.68073

pbe

true

289bb2a0d2bc8deeed062b7686c4921e_216_Li1Ca1Sm1Sn1

[ "Hg", "O", "Sn" ]

5

A3BC

HgO3Sn

Sn1 Hg1 O3

3

[ 1, 1, 1 ]

3

[ [ 4.17336739, 0, 0 ], [ 0, 4.17336739, 0 ], [ 0, 0, 4.17336739 ] ]

agm002562763

[ [ 0, 0, 0 ], [ 0, 2.086683695, 0 ], [ 0, 0, 2.086683695 ], [ 2.086683695, 0, 0 ], [ 2.086683695, 2.086683695, 2.086683695 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Hg", "O", "O", "O", "Sn" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 43.39957, 0, 0 ], [ 0, 43.39957, 0 ], [ 0, 0, 43.39957 ] ]

-19.086529

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.85223

pbe

true

4e5acd6738b2f9104e9e397377f74a2a_221_Sn1Hg1O3

[ "B", "Ba", "Cd" ]

4

A2BC

BBaCd2

Ba1 Cd2 B1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.71312575, 3.71312575 ], [ 3.71312575, 0, 3.71312575 ], [ 3.71312575, 3.71312575, 0 ] ]

agm002639311

[ [ 0, 0, 0 ], [ 3.71312575, 3.71312575, 3.71312575 ], [ 1.856562875, 1.856562875, 1.856562875 ], [ 5.569688625, 5.569688625, 5.569688625 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]

[ "B", "Ba", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.0774443, 0, 0 ], [ 0, 3.0774443, 0 ], [ 0, 0, 3.0774443 ] ]

-7.347632

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.457281

pbe

true

9ce56ee8f14c6c9571bcacff4352ddc2_225_Ba1Cd2B1

[ "F", "Fe", "Ga", "Li" ]

18

A6BCD

F6FeGaLi

F6 Fe1 Ga1 Li1

4

[ 1, 1, 1 ]

3

[ [ 4.899458663, 0, 0 ], [ -2.449729331, 4.243055667, 0 ], [ 0, 0, 8.893854663 ] ]

oqmd-8948708

[ [ 1.6925199999999998, 0.03035, 1.16531 ], [ 4.026909999999999, 1.45059, 1.16531 ], [ 1.62975, 2.76212, 1.16531 ], [ 3.20694, 0.03035, 3.28162 ], [ 0.8725399999999999, 1.45059, 3.28162 ], [ 3.2697099999999995, 2.76212, 3.28162 ], [ -0.8199799999999999, 1.48094, 5.61224 ], [ 1.57719, 2.79247, 5.61224 ], [ -0.7572100000000004, 4.212710000000001, 5.61224 ], [ 0.81998, 1.48094, 7.728539999999999 ], [ -1.57719, 2.79247, 7.728539999999999 ], [ 0.7572099999999997, 4.212710000000001, 7.728539999999999 ], [ 0, 0, 0 ], [ 0, 0, 4.44693 ], [ 2.44973, 1.4143499999999998, 2.22346 ], [ 3.7057736572155493e-16, 2.8286999999999995, 6.67039 ], [ 3.7057736572155493e-16, 2.8286999999999995, 2.22346 ], [ 2.44973, 1.4143499999999998, 6.67039 ] ]

[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}]

[ "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "Fe", "Fe", "Ga", "Ga", "Li", "Li" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ [ 97.72508104, 0, 0 ], [ 0, 97.72508104, 0 ], [ 0, 0, 88.03394408 ] ]

-92.8435

[ 0.035, 0.037, 0.036, 0.036, 0.035, 0.037, 0.037, 0.035, 0.036, 0.036, 0.037, 0.035, 3.67, 3.667, 0.012, 0.012, 0.003, 0.003 ]

[ [ -0.007179, 0.0065, -0.017596 ], [ -0.00204, -0.009467, -0.017596 ], [ 0.009219, 0.002967, -0.017596 ], [ 0.007179, 0.0065, 0.017596 ], [ 0.00204, -0.009467, 0.017596 ], [ -0.009219, 0.002967, 0.017596 ], [ 0.009219, -0.002967, -0.017596 ], [ -0.00204, 0.009467, -0.017596 ], [ -0.007179, -0.0065, -0.017596 ], [ -0.009219, -0.002967, 0.017596 ], [ 0.00204, 0.009467, 0.017596 ], [ 0.007179, -0.0065, 0.017596 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

7.99758

null

pbe

false

c55359ec169e0c9f5b5e031946b49738_163_Li2Ga2Fe2F12

[ "Ce", "La", "Se", "Tl" ]

15

A8B3C3D

Ce3LaSe8Tl3

La1 Ce3 Tl3 Se8

4

[ 1, 1, 1 ]

3

[ [ 8.68089148, 0, 0 ], [ -4.34044574, 7.51790662, -0.02958062 ], [ 0, -4.98536547, 7.68852499 ] ]

agm004690698

[ [ 0, -2.492682735, 3.844262495 ], [ 4.34044574, -2.492682735, 3.844262495 ], [ 2.17022287, 1.266270575, 3.829472185 ], [ -2.17022287, 1.266270575, 3.829472185 ], [ 0, 0, 0 ], [ -2.17022287, 3.75895331, -0.01479031 ], [ 2.17022287, 3.75895331, -0.01479031 ], [ 3.047615370222161e-17, 2.5116780535361447, 2.2294555904454847 ], [ 4.340445740000001, 0.020863096463855847, 5.429488779554515 ], [ 4.34044139955426, 2.4538264932143714, 2.2454017979079457 ], [ 0.000004340445739860361, 0.07871465678562863, 5.413542572092055 ], [ 6.45955434904541, -1.2155981482530542, 2.2600853222753066 ], [ -2.11910860904541, 3.7481392982530553, 5.398859047724693 ], [ 2.2213371309545895, -1.2155981482530542, 2.2600853222753066 ], [ 2.11910860904541, 3.7481392982530553, 5.398859047724693 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]

[ "La", "Ce", "Ce", "Ce", "Tl", "Tl", "Tl", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.2, 0.06666666666666667, 0.5333333333333333, 0.2 ]

[ [ 1.3710028, 0, 0 ], [ 0, 1.3710315, -0.00066454 ], [ 0, -0.00066454, 1.3651013 ] ]

-79.09852

[ -0.003, 0.702, 0.702, 0.702, -0.003, -0.003, -0.003, -0.02, -0.02, -0.017, -0.017, -0.017, -0.017, -0.017, -0.017 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00000187, 0.00053862 ], [ 0, -0.00000187, -0.00053862 ], [ 0, 0.00005131, -0.00048029 ], [ 0, -0.00005131, 0.00048029 ], [ 0.00004588, -0.00002815, -0.00047997 ], [ -0.00004588, 0.00002815, 0.00047997 ], [ -0.00004588, -0.00002815, -0.00047997 ], [ 0.00004588, 0.00002815, 0.00047997 ] ]

2.012827

12.489121

pbe

true

4428477ceebb11a36b248acfb9df08ca_166_La1Ce3Tl3Se8

[ "Al", "Cu", "Pb", "Ti" ]

5

A2BCD

AlCuPbTi2

Ti2 Al1 Cu1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.72126035, 0, 0 ], [ 0, 4.81639417, 0 ], [ 0, 0, 4.72126035 ] ]

agm001529429

[ [ 0, 2.408197085, 0 ], [ 2.360630175, 2.408197085, 2.360630175 ], [ 0, 0, 0 ], [ 0, 0, 2.360630175 ], [ 2.360630175, 0, 0 ] ]

[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Pb", "Al", "Cu", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -1.2805259, 0, 0 ], [ 0, -2.0297961, 0 ], [ 0, 0, -1.2805259 ] ]

-23.982875

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000003

5.654626

pbe

true

7f8f6b9d04bf2e45999e029816fd222b_123_Ti2Al1Cu1Pb1

[ "Ni", "U" ]

6

A5B

NiU5

U5 Ni1

2

[ 1, 1, 1 ]

3

[ [ 2.99967357, 0, 0 ], [ 0, 5.02410164, 0 ], [ 0, -2.51205081, 7.62755642 ] ]

agm001234797

[ [ 0, 0, 0 ], [ 0, 2.512050823159909, 2.4102384179565783 ], [ 0, 6.840091019779361e-9, 5.217318002043423 ], [ 1.499836785, 2.51205082, 0 ], [ 1.499836785, 0.0000025405251319596615, 2.5581326943354754 ], [ 1.499836785, 2.5120482894748672, 5.069423725664525 ] ]

[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]

[ "Ni", "U", "U", "U", "U", "U" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ -1.10998, 0, 0 ], [ 0, -1.3210919, 0 ], [ 0, 0, -1.1675647 ] ]

-61.582253

[ 0, 0, 0, 0.001, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00278849 ], [ 0, 0, -0.00278849 ], [ 0, 0, 0 ], [ 0, 0, -0.00127643 ], [ 0, 0, 0.00127643 ] ]

0.000785

16.525236

pbe

true

7318546bd0c118742d906003c6ed8d06_65_U5Ni1

[ "Cl", "F", "Mg" ]

6

ABC

ClFMg

Mg2 Cl2 F2

3

[ 1, 1, 1 ]

3

[ [ 13.06960744, 0, 0 ], [ 0, 3.2275623, 0 ], [ 0, 0, 16.73158372 ] ]

agm2000082161

[ [ 2.285639741802452, 2.187399498389385, 8.223882932678821 ], [ 10.783967698197548, 0.573618348389385, 8.223882932678821 ], [ 3.6739610139497167, 0.5746141159101811, 9.302538185572361 ], [ 9.395646426050284, 2.1883952659101813, 9.302538185572361 ], [ 1.4012603142089393, 0.573858027165783, 7.570954461748818 ], [ 11.668347125791062, 2.1876391771657833, 7.570954461748818 ] ]

[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}]

[ "Mg", "Mg", "Cl", "Cl", "F", "F" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.01820499, 0, 0 ], [ 0, 0.09572896, -0.01001653 ], [ 0, -0.01001652, -0.31847605 ] ]

-24.527598

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0.01438389, 0.00243902, 0.00378958 ], [ -0.01438389, 0.00243902, 0.00378958 ], [ -0.0014307, -0.0012681, -0.00643963 ], [ 0.0014307, -0.0012681, -0.00643963 ], [ -0.00139874, -0.00117092, 0.00265005 ], [ 0.00139874, -0.00117092, 0.00265005 ] ]

0

pbe

true

7b2252880e4e010dc6328a24b06d385f_28_Mg2Cl2F2

[ "Cr", "Os", "Ta" ]

10

A5B4C

Cr4OsTa5

Ta5 Cr4 Os1

3

[ 1, 1, 1 ]

3

[ [ 3.11228443, 0, 0 ], [ 0, 3.11228443, 0 ], [ 0, 0, 15.63134226 ] ]

agm006120771

[ [ 1.556142215, 1.556142215, 1.6595324010905748 ], [ 1.556142215, 1.556142215, 4.718213742799942 ], [ 1.556142215, 1.556142215, 7.81567113 ], [ 1.556142215, 1.556142215, 10.91312851720006 ], [ 1.556142215, 1.556142215, 13.971809858909426 ], [ 0, 0, 3.159353594714094 ], [ 0, 0, 6.271729691280519 ], [ 0, 0, 9.359612568719482 ], [ 0, 0, 12.471988665285906 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]

[ "Ta", "Ta", "Ta", "Ta", "Ta", "Cr", "Cr", "Cr", "Cr", "Os" ]

2023-11-16 06:57:59

[ 0.4, 0.1, 0.5 ]

[ [ 4.3114715, 0, 0 ], [ 0, 4.3114715, 0 ], [ 0, 0, 4.331271 ] ]

-110.376468

[ 0, 0, 0, 0, 0, 0.001, 0.001, 0.001, 0.001, 0 ]

[ [ 0, 0, 0.00014159 ], [ 0, 0, -0.00322436 ], [ 0, 0, 0 ], [ 0, 0, 0.00322436 ], [ 0, 0, -0.00014159 ], [ 0, 0, 0.00980615 ], [ 0, 0, -0.00616643 ], [ 0, 0, 0.00616643 ], [ 0, 0, -0.00980615 ], [ 0, 0, 0 ] ]

0.001477

7.155596

pbe

true

b69db162bcfe33a5c0b32a1abb887043_123_Ta5Cr4Os1

[ "Er", "La", "Li" ]

6

A4BC

ErLaLi4

Li4 La1 Er1

3

[ 1, 1, 1 ]

3

[ [ 5.93336829, 0, 0 ], [ 2.96668414, 5.13844767, 0 ], [ 2.96668414, 1.71281589, 4.84457492 ] ]

agm001178110

[ [ 2.9666841424999997, 1.71281589, 1.21114373 ], [ 5.933371282609162, 3.425630084312269, 0.5936905450087001 ], [ 5.933371282609162, 1.7016135088501563, 3.0318181662873767 ], [ 7.426413430741196, 4.287638372043325, 3.0318181662873767 ], [ 4.440329129444432, 4.287638372043325, 3.0318181662873767 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}]

[ "La", "Li", "Li", "Li", "Li", "Er" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 0.5088612, 0, 0 ], [ 0, 0.5088612, 0 ], [ 0, 0, 0.5088612 ] ]

-16.466445

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00039501 ], [ 0, -0.00037242, 0.00013167 ], [ 0.00032252, 0.00018621, 0.00013167 ], [ -0.00032252, 0.00018621, 0.00013167 ], [ 0, 0, 0 ] ]

0.00018

6.938354

pbe

true

c748a944de6ef3d903e0f73ff540524a_216_Li4La1Er1

[ "Al", "Mn", "Ni", "Ti" ]

4

ABCD

AlMnNiTi

Al1 Mn1 Ni1 Ti1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.929329, 2.929329 ], [ 2.929329, 0, 2.929329 ], [ 2.929329, 2.929329, 0 ] ]

oqmd-2135209

[ [ 0, 0, 0 ], [ 1.4646699999999973, 1.4646699999999973, 1.4646699999999973 ], [ 4.394000000000001, 4.394000000000001, 4.394000000000001 ], [ 2.9293200000000015, 2.9293200000000015, 2.9293200000000015 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Al", "Mn", "Ni", "Ti" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.43881, 0, 0 ], [ 0, 17.43881, 0 ], [ 0, 0, 17.43881 ] ]

-27.819

[ -0.001, 0.019, -0.002, -0.014 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.030649

null

pbe

false

33ca8b02a9b1ddc156c4ff84ace3d3e3_216_Ti1Mn1Al1Ni1

[ "Li", "O", "Sc" ]

4

A2BC

LiOSc2

Li1 Sc2 O1

3

[ 1, 1, 1 ]

3

[ [ 1.83622505, 0, 8.30887154 ], [ -0.91811252, 1.59021754, 8.30887154 ], [ -0.91811252, -1.59021754, 8.30887154 ] ]

agm002768467

[ [ 8.82914900518509e-9, 1.5371344744522732e-17, 22.008079454555837 ], [ 1.1708509988834713e-9, -1.0363265237870678e-17, 2.918535165444162 ], [ 4.999999969612645e-9, 0, 12.463307310000001 ], [ 0, 0, 0 ] ]

[{"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": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]

[ "Sc", "Sc", "O", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.25643697, 0, 0 ], [ 0, 0.25643697, 0 ], [ 0, 0, -1.4355026 ] ]

-24.593736

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.03619402 ], [ 0, 0, 0.03619402 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000002

2.975471

pbe

true

337c8bb6a64ed1ea299b6e68c3c133af_166_Li1Sc2O1

[ "Nd", "Te", "Y" ]

12

A6B5C

NdTe6Y5

Nd1 Y5 Te6

3

[ 1, 1, 1 ]

3

[ [ 7.58025297, 0.20950417, 0 ], [ 2.33474512, 7.23462136, 0 ], [ 1.16737256, 3.61731068, 6.5925026 ] ]

agm003675696

[ [ 0, 0, 0 ], [ 4.957500224046286, 3.722066418483787, 4.5226954981191465 ], [ 8.747626697372562, 3.82681846731068, 2.190787897069156 ], [ 4.9574990450000005, 3.722062765, 0 ], [ 2.33474395262744, 7.234617742689321, 4.401714702930844 ], [ 6.124870425953715, 7.339369791516214, 2.0698071018808544 ], [ 6.233981598649068, 2.0120300640217605, 2.2622298588699663 ], [ 3.681016514698383, 5.432095538324453, 2.2622298588699663 ], [ 3.653987954640924, 5.548427001030036, 6.5925026 ], [ 7.428382695359075, 5.513009208969964, 0 ], [ 7.401354135301617, 5.629340671675547, 4.330272741130035 ], [ 4.848389051350932, 9.049406145978239, 4.330272741130035 ] ]

[{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Nd", "Y", "Y", "Y", "Y", "Y", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.5, 0.4166666666666667 ]

[ [ 1.0821314, -0.01051092, 0 ], [ -0.01051093, 1.1507416, 0 ], [ 0, 0, 1.1705757 ] ]

-71.912782

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00082037 ], [ 0, 0, -0.0055294 ], [ 0, 0, 0 ], [ 0, 0, 0.0055294 ], [ 0, 0, -0.00082037 ], [ -0.00110113, -0.00197354, 0.00137832 ], [ 0.00110113, 0.00197354, 0.00137832 ], [ 0.00366353, 0.00017494, 0 ], [ -0.00366353, -0.00017494, 0 ], [ -0.00110113, -0.00197354, -0.00137832 ], [ 0.00110113, 0.00197354, -0.00137832 ] ]

-0.000016

5.7017

pbe

true

d512123bbc69cd370ec1c410408d0467_12_Nd1Y5Te6

[ "Ac", "Pr", "Y" ]

8

A6BC

AcPr6Y

Ac1 Pr6 Y1

3

[ 1, 1, 1 ]

3

[ [ 6.50367171, 0.0473413, 2.48693195 ], [ 0.38854222, 6.89382864, 0.19573026 ], [ 1.07871763, -0.06319344, 6.93283234 ] ]

agm005759121

[ [ 0, 0, 0 ], [ 1.3336255664548287, 5.039084076007209, 3.6334491386204677 ], [ 4.476323585849515, 5.074594436879999, 5.146660286273826 ], [ 3.494607974150484, 1.8033820631200002, 4.468834263726174 ], [ 6.637305993545171, 1.83889242399279, 5.982045411379532 ], [ 4.902033165862322, 5.1426180273711335, 8.414175789532795 ], [ 3.0688983941376784, 1.7353584726288669, 1.2013187604672053 ], [ 0.19427111, 3.44691432, 0.09786513 ] ]

[{"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", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Y" ]

2023-11-16 06:57:59

[ 0.125, 0.75, 0.125 ]

[ [ 0.87946814, 0.01306056, 0.01127202 ], [ 0.01306046, 0.85811615, 0.01298411 ], [ 0.01127205, 0.01298416, 0.9532219 ] ]

-37.98989

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0.00048523, 0.00234031, 0.00198484 ], [ 0.0015, -0.00314903, 0.00320974 ], [ -0.0015, 0.00314903, -0.00320974 ], [ -0.00048523, -0.00234031, -0.00198484 ], [ -0.00055597, -0.00149585, -0.00037953 ], [ 0.00055597, 0.00149585, 0.00037953 ], [ 0, 0, 0 ] ]

0

12.560627

pbe

true

59578212ab5aac5e88adc589903f88a6_2_Ac1Pr6Y1

[ "Ag", "Al", "Pm" ]

16

A3B3C2

Ag3Al2Pm3

Pm6 Al4 Ag6

3

[ 1, 1, 1 ]

3

[ [ 4.61404484, 0, 0 ], [ -2.30702242, 5.48366328, 0 ], [ 0, 0, 15.20251821 ] ]

agm003331054

[ [ 2.3070201129775794, 4.487700504225327, 5.999347717560895 ], [ 0.0000023070224199259317, 0.9959627757746736, 13.600606822560895 ], [ 2.3070201129775794, 4.487700504225327, 1.6019113874391044 ], [ 0.0000023070224199259317, 0.9959627757746736, 9.203170492439105 ], [ 2.307024703952196, 1.195568283676572, 3.8006295525 ], [ -0.000002283952195758848, 4.288094996323428, 11.401888657499999 ], [ 2.30702011297758, 3.259243017804197, 13.694171937085796 ], [ 0.0000023070224199018015, 2.224420262195803, 6.092912832085797 ], [ 2.30702011297758, 3.259243017804197, 9.109605377914203 ], [ 0.0000023070224199018015, 2.224420262195803, 1.5083462729142025 ], [ 2.307024750092644, 1.3011438270539593, 6.983295134810533 ], [ -0.000002330092644057551, 4.182519452946041, 14.584554239810533 ], [ 2.307024750092644, 1.3011438270539593, 0.6179639701894658 ], [ -0.000002330092644057551, 4.182519452946041, 8.219223075189465 ], [ 6.999827344852179e-17, 3.5501671477584433, 3.8006295525 ], [ 2.3070224200000005, 1.9334961322415567, 11.401888657499999 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]

[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Al", "Al", "Al", "Al", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.375, 0.25, 0.375 ]

[ [ 1.6449764, 0, 0 ], [ 0, 1.551319, 0 ], [ 0, 0, 1.4921057 ] ]

-65.873857

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.00175067, 0.0007193 ], [ 0, 0.00175067, 0.0007193 ], [ 0, -0.00175067, -0.0007193 ], [ 0, 0.00175067, -0.0007193 ], [ 0, -0.00375925, 0 ], [ 0, 0.00375925, 0 ], [ 0, 0.00297097, -0.0001668 ], [ 0, -0.00297097, -0.0001668 ], [ 0, 0.00297097, 0.0001668 ], [ 0, -0.00297097, 0.0001668 ], [ 0, -0.00023699, 0.00440469 ], [ 0, 0.00023699, 0.00440469 ], [ 0, -0.00023699, -0.00440469 ], [ 0, 0.00023699, -0.00440469 ], [ 0, -0.00311255, 0 ], [ 0, 0.00311255, 0 ] ]

-0.000012

16.105555

pbe

true

7bd29cba0c38b1a28a6d0055d7f91649_63_Pm6Al4Ag6

[ "Rh", "Sm", "Ta" ]

4

A2BC

Rh2SmTa

Sm1 Ta1 Rh2

3

[ 1, 1, 1 ]

3

[ [ 4.34905673, -0.00093615, -0.00002037 ], [ 2.17339527, 5.13450266, -0.04956822 ], [ 2.17690849, 0.95367574, 3.6422338 ] ]

agm002379767

[ [ 2.1738155540856665, 4.646363758711804, 0.07860265656592 ], [ 4.349318605054695, 3.5317684128066444, 1.6681501865175568 ], [ 2.1748705640522563, 1.5218156291562461, 0.8981602309887379 ], [ 6.5245508739549525, 4.565437794320306, 2.694482679891485 ] ]

[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Rh", "Rh", "Sm", "Ta" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 6.7548285, 0.02293247, 0.0517352 ], [ 0.02293338, 6.313455, 0.10470002 ], [ 0.05173617, 0.10469867, 6.660853 ] ]

-33.133986

[ 0, 0, 0, 0 ]

[ [ -0.00379287, -0.00329031, -0.00137974 ], [ 0.0037994, 0.003333, 0.0013682 ], [ -5.3e-7, -0.00002148, 0.00000628 ], [ -0.000006, -0.00002122, 0.00000526 ] ]

0

3.742686

pbe

true

fc5fcf6db96751931b605f178854e91a_166_Sm1Ta1Rh2

[ "Al", "Hg", "Os" ]

4

A2BC

AlHg2Os

Al1 Hg2 Os1

3

[ 1, 1, 1 ]

3

[ [ 9.89541883, 0.09836085, 0.05779936 ], [ 9.41216206, 3.05617312, 0.05779936 ], [ 9.41216206, 1.53778897, 2.64173049 ] ]

agm004157476

[ [ 14.06608516207241, 2.298161727871105, 1.3504587264326418 ], [ 0.222801447462651, 0.0364020090574732, 0.0213907533987538 ], [ 6.903618495419178, 1.1279351452225896, 0.6628035969979165 ], [ 21.88710903284833, 3.5759854809256026, 2.101340710597396 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]

[ "Os", "Hg", "Hg", "Al" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 7.427398, 0.04645858, 0.02730025 ], [ 0.04645858, 7.1506352, 0.0044604 ], [ 0.02730025, 0.0044604, 7.145666 ] ]

-14.367006

[ 0, 0, 0, 0 ]

[ [ 0.00462978, 0.00075643, 0.0004445 ], [ -0.0000952, -0.00001555, -0.00000914 ], [ -0.00123109, -0.00020114, -0.00011819 ], [ -0.00330348, -0.00053973, -0.00031716 ] ]

-0

1.805407

pbe

true

ed3ebed0a03c1a69bba0bf2e43dcf8d4_160_Al1Hg2Os1

[ "Cr", "Ho", "Mn" ]

19

A16B2C

CrHo2Mn16

Ho2 Mn16 Cr1

3

[ 1, 1, 1 ]

3

[ [ 6.28370489, -0.13073011, 0.56287083 ], [ 0.50297848, 6.26490642, 0.56287082 ], [ -0.14463661, -0.13073009, 6.3072059 ] ]

agm005820665

[ [ 4.2900786075074615, 3.8776083834350374, 4.800919118338154 ], [ 2.3530385183279128, 2.1268052919233154, 2.6332262511595284 ], [ 4.51285965706278, -0.12714606856900162, 2.1469289218797614 ], [ 0.03749485256990552, 1.6323653728081755, 4.724970759066557 ], [ 2.0966516674216042, 4.502709508949914, 0.5665978280008404 ], [ 0.3281427304965589, 4.502709514452139, 2.1469289146406765 ], [ 4.69102584103924, 1.6323653583300057, 0.5665978324888129 ], [ 1.6278376055184898, -0.12714605959305642, 4.724970761817669 ], [ 2.6260177203740094, 5.397161030272243, 2.938710542486152 ], [ 5.634256873745601, 2.0689280616617074, 2.938710547690064 ], [ 2.2890045265508014, 2.0689280720695313, 5.928011967969447 ], [ 4.0067305051308315, 0.6040740813625242, 4.48383125158686 ], [ 1.0046532592687156, 3.9254896851702723, 4.483831246393607 ], [ 4.3430533801250055, 3.925489674783767, 1.5006529426387396 ], [ 6.383184014469856, 2.8798553189459426, 7.143260635991094 ], [ 3.5082687024625634, 6.0605824604904575, 7.143260631017817 ], [ 6.705260931188699, 6.0605824505439045, 4.286443740068729 ], [ 0.6625665480075812, 0.5988639920587614, 0.7414615671457434 ], [ 5.999331562825901, 5.422524967796801, 6.713701130514843 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}]

[ "Ho", "Ho", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Cr" ]

2023-11-16 06:57:59

[ 0.05263157894736842, 0.10526315789473684, 0.8421052631578947 ]

[ [ 3.4873967, 0.2782491, 0.3445039 ], [ 0.2782491, 3.4310465, 0.31138173 ], [ 0.3445039, 0.31138173, 3.565075 ] ]

-165.381082

[ -0.148, -0.142, -0.976, -0.976, -0.976, -0.976, -0.976, -0.976, 2.184, 2.184, 2.184, 2.215, 2.215, 2.215, 0.284, 0.284, 0.284, -2.003, -0.648 ]

[ [ 0.00013227, 0.00011955, 0.00014802 ], [ 0.00048504, 0.0004384, 0.00054279 ], [ -0.00166459, -0.00086824, 0.00034079 ], [ -0.00081092, 0.00060993, -0.00161593 ], [ 0.00045421, -0.00156865, -0.00098685 ], [ -0.00103152, -0.00156865, 0.00034079 ], [ -0.00151491, 0.00060993, -0.00098685 ], [ 0.00052513, -0.00086824, -0.00161593 ], [ -0.00213832, -0.00555878, -0.00239294 ], [ -0.00574593, -0.00156743, -0.00239294 ], [ -0.00173416, -0.00156743, -0.00597784 ], [ 0.00310113, 0.00468973, 0.00347039 ], [ 0.00497828, 0.00261289, 0.00347039 ], [ 0.00289083, 0.00261289, 0.00533573 ], [ 0.00022756, 0.00222987, 0.00025466 ], [ 0.00224145, 0.00000176, 0.00025466 ], [ 0.00000195, 0.00000176, 0.00225587 ], [ 0.00044882, 0.00040567, 0.00050227 ], [ -0.00084632, -0.00076495, -0.0009471 ] ]

5.277939

21.155516

pbe

true

22f26f525573c53f8b55b3943d095df4_160_Ho2Mn16Cr1

[ "As", "Ce", "Nd", "U" ]

8

A4B2CD

As4Ce2NdU

Ce2 Nd1 U1 As4

4

[ 1, 1, 1 ]

3

[ [ 4.18357036, 0, 0 ], [ 0, 7.29967928, 0.14620418 ], [ 0, -2.53113506, 6.8007127 ] ]

agm004839449

[ [ 2.09178518, -1.26556753, 3.40035635 ], [ 0, 2.3842721100000004, 3.47345844 ], [ 0, 0, 0 ], [ 2.09178518, 3.64983964, 0.07310209 ], [ 2.09178518, 1.2486675279739254, 1.7352234825965556 ], [ 2.09178518, 3.5198766920260742, 5.211693397403445 ], [ 0, -0.02832796475880265, 5.175131317182257 ], [ 0, 4.796872184758803, 1.7717855628177428 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]

[ "Ce", "Ce", "Nd", "U", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 1.3829429, 0, 0 ], [ 0, 1.5166082, 0.00420124 ], [ 0, 0.00420125, 1.4120731 ] ]

-56.635544

[ 0.715, 0.604, 0.023, 2.259, -0.034, -0.034, -0.049, -0.049 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00075687, 0.00371984 ], [ 0, -0.00075687, -0.00371984 ], [ 0, 0.00315831, 0.0002579 ], [ 0, -0.00315831, -0.0002579 ] ]

3.95208

17.010256

pbe

true

360e8f8263f65f4945bd38e084451ca3_10_Ce2Nd1U1As4

[ "Dy", "Mg", "Nd" ]

4

A2BC

Dy2MgNd

Nd1 Dy2 Mg1

3

[ 1, 1, 1 ]

3

[ [ 4.9951194, 0, 0 ], [ 0, 4.92714195, 0 ], [ 0, 0, 4.92714195 ] ]

agm001214350

[ [ 2.4975597, 0, 0 ], [ 2.4975597, 2.463570975, 2.463570975 ], [ 0, 0, 2.463570975 ], [ 0, 2.463570975, 0 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}]

[ "Mg", "Nd", "Dy", "Dy" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.34202987, 0, 0 ], [ 0, 0.22004335, 0 ], [ 0, 0, 0.22004335 ] ]

-15.495997

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.0013

6.809931

pbe

true

b02df3e73607ee149ccdd599226432a1_123_Nd1Dy2Mg1

[ "Dy", "Pr", "Sm" ]

19

A12B6C

Dy6Pr12Sm

Pr12 Sm1 Dy6

3

[ 1, 1, 1 ]

3

[ [ 8.68044435, 0.70555694, 0.8452401 ], [ -0.61858289, 8.68707546, 0.8452401 ], [ -0.61858289, -0.72069233, 8.69829371 ] ]

agm003693853

[ [ 6.188327619930417, 4.894258042555748, 4.87827573243728 ], [ 2.941643117671986, 6.711870387217796, 5.687201979268655 ], [ 3.8995160137460925, 3.5741348356591183, 7.620109560100272 ], [ 1.254950950069583, 3.777682027444254, 5.51049817756272 ], [ 4.501635452328014, 1.960069682782205, 4.701571930731346 ], [ 3.543762556253908, 5.097805234340884, 2.7686643498997285 ], [ -0.1874762622818815, 1.4407076379603718, 3.3387395953649346 ], [ 5.990801449823037, 5.392854471728211, 9.759587301598255 ], [ 4.422295004386467, 8.398261718130602, 8.374642242511609 ], [ 7.630754832281882, 7.231232432039629, 7.050034314635066 ], [ 1.4524771201769635, 3.27908559827179, 0.6291866084017449 ], [ 3.0209835656135335, 0.2736783518693988, 2.014131667488392 ], [ 0, 0, 0 ], [ 5.695404254103526, 8.13396891840802, 3.972198880991604 ], [ 5.880320826661801, 2.6702146696675912, 1.6759156382251996 ], [ 0.2667693344983915, 5.989999918524488, 2.926712793751888 ], [ 1.7478743158964738, 0.5379711515919822, 6.416575029008396 ], [ 1.5629577433381991, 6.001725400332409, 8.7128582717748 ], [ 7.176509235501609, 2.6819401514755126, 7.462061116248111 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Sm", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy" ]

2023-11-16 06:57:59

[ 0.3157894736842105, 0.631578947368421, 0.05263157894736842 ]

[ [ 1.1097748, 0.02164348, 0.0259284 ], [ 0.02164351, 1.116414, 0.03020837 ], [ 0.02592837, 0.03020839, 1.1273867 ] ]

-87.270333

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00143574, 0.00282982, -0.00126119 ], [ -0.00150872, -0.00168393, 0.00255891 ], [ 0.00301478, -0.00106396, -0.00119956 ], [ 0.00143574, -0.00282982, 0.00126119 ], [ 0.00150872, 0.00168393, -0.00255891 ], [ -0.00301478, 0.00106396, 0.00119956 ], [ -0.00492705, -0.00362178, 0.00074702 ], [ 0.00283296, -0.00170337, 0.00519846 ], [ -0.00211317, 0.00466055, 0.00343 ], [ 0.00492705, 0.00362178, -0.00074702 ], [ -0.00283296, 0.00170337, -0.00519846 ], [ 0.00211317, -0.00466055, -0.00343 ], [ 0, 0, 0 ], [ -0.00016905, 0.00008569, -0.00255744 ], [ 0.0024767, 0.00055089, 0.00037269 ], [ -0.00011033, 0.00248874, 0.00060862 ], [ 0.00016905, -0.00008569, 0.00255744 ], [ -0.0024767, -0.00055089, -0.00037269 ], [ 0.00011033, -0.00248874, -0.00060862 ] ]

-0.000002

31.33034

pbe

true

1fba745fceda30c83cee704879e2e4a4_148_Pr12Sm1Dy6

[ "Cl", "Ho", "Mg", "Na" ]

18

A6BCD

Cl6HoMgNa

Na2 Ho2 Mg2 Cl12

4

[ 1, 1, 1 ]

3

[ [ 6.66447897, 0, 0 ], [ -3.33223948, 5.77160809, 0 ], [ 0, 0, 12.52504763 ] ]

agm005090995

[ [ 0, 0, 0 ], [ 0, 0, 6.262523815 ], [ 3.3322395199890615, 1.9238693440946395, 3.1312619075 ], [ -2.998906186775539e-8, 3.8477387459053602, 9.393785722499999 ], [ -2.998906186775539e-8, 3.8477387459053602, 3.1312619075 ], [ 3.3322395199890615, 1.9238693440946395, 9.393785722499999 ], [ 2.0759441825255847, 3.738437994243691, 1.6826058805799065 ], [ -1.132625966527842, 2.1045629254828584, 1.6826058805799065 ], [ 2.3889212741259636, 0.0714043729427294, 7.945129695579905 ], [ 4.464865456527842, 3.6670451645171416, 10.842441749420093 ], [ 1.1326259701742483, 2.1045629254828584, 4.579917934420093 ], [ -2.075944176048295, 3.738437994243691, 4.579917934420093 ], [ 4.275557695997753, 0.0714043729427294, 10.842441749420093 ], [ 0.9433182158740362, 5.700203717057271, 4.579917934420093 ], [ 5.408183666048295, 2.0331700957563092, 7.945129695579905 ], [ -0.9433182059977531, 5.700203717057271, 1.6826058805799065 ], [ 2.199613519825752, 3.6670451645171416, 7.945129695579905 ], [ 1.256295307474415, 2.0331700957563092, 10.842441749420093 ] ]

[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Na", "Na", "Ho", "Ho", "Mg", "Mg", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ [ -0.04681983, 0, 0 ], [ 0, -0.04681983, 0 ], [ 0, 0, 0.01670936 ] ]

-73.879233

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00308415, 0.002311, 0.00384448 ], [ 0.00354346, 0.00151545, 0.00384448 ], [ -0.00045931, 0.00382645, 0.00384448 ], [ -0.00354346, -0.00151545, -0.00384448 ], [ -0.00354346, 0.00151545, -0.00384448 ], [ 0.00308415, 0.002311, -0.00384448 ], [ 0.00045931, 0.00382645, -0.00384448 ], [ 0.00045931, -0.00382645, -0.00384448 ], [ -0.00308415, -0.002311, 0.00384448 ], [ -0.00045931, -0.00382645, 0.00384448 ], [ 0.00354346, -0.00151545, 0.00384448 ], [ 0.00308415, -0.002311, -0.00384448 ] ]

-0.000024

0

pbe

true

2105d812e1e23f5d50a510ecbed39990_163_Na2Ho2Mg2Cl12

[ "Hf", "In", "Ir" ]

11

A5B4C2

Hf4In5Ir2

Hf4 In5 Ir2

3

[ 1, 1, 1 ]

3

[ [ 3.24007976, 0, 0 ], [ 0, 7.66675751, 0.06664957 ], [ 0, -0.65705048, 9.39801031 ] ]

agm003367776

[ [ 1.62003988, 5.697205449660716, 5.391966271810066 ], [ 1.62003988, 0.9105401516049908, 8.042567536877177 ], [ 1.62003988, 1.3125015803392839, 4.072693608189934 ], [ 1.62003988, 6.0991668783950095, 1.4220923431228216 ], [ 0, 3.8732203397477885, 3.142933384645196 ], [ 0, 1.0960203917411557, 1.2914875769540615 ], [ 0, 3.833378755, 0.033324785 ], [ 0, 5.913686638258845, 8.173172303045938 ], [ 0, 3.136486690252211, 6.321726495354804 ], [ 0, 0.2222452133455286, 6.00781815834764 ], [ 0, 6.787461816654472, 3.456841721652359 ] ]

[{"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": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]

[ "Hf", "Hf", "Hf", "Hf", "In", "In", "In", "In", "In", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.36363636363636365, 0.45454545454545453, 0.18181818181818182 ]

[ [ 5.175854, 0, 0 ], [ 0, 5.077832, 0.01502661 ], [ 0, 0.01502691, 5.0361156 ] ]

-76.119743

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.00052292, 0.00369491 ], [ 0, 0.00040922, 0.00194401 ], [ 0, -0.00052292, -0.00369491 ], [ 0, -0.00040922, -0.00194401 ], [ 0, -0.00273701, -0.0041635 ], [ 0, 0.00025105, 0.010588 ], [ 0, 0, 0 ], [ 0, -0.00025105, -0.010588 ], [ 0, 0.00273701, 0.0041635 ], [ 0, -0.00336256, -0.00036046 ], [ 0, 0.00336256, 0.00036046 ] ]

-0.000004

4.800282

pbe

true

6d741bdcc46224632630554dde53fa4e_10_Hf4In5Ir2

[ "K", "O", "S", "V" ]

16

ABCD

KOSV

K1 O1 S1 V1

4

[ 1, 1, 1 ]

3

[ [ 5.673498, 0, 0.576176 ], [ 0, 5.718989, 0 ], [ 1.049531, 0, 11.318344 ] ]

oqmd-3918735

[ [ 0.6486999999999996, 1.796740000000003, 2.940949999999994 ], [ 4.423199999999998, 4.494480000000002, 5.571020000000002 ], [ 2.2998299999999987, 1.634989999999999, 6.323509999999997 ], [ 6.074319999999998, 4.656239999999998, 8.953569999999994 ], [ 1.2838600000000022, 5.63129, 0.5397999999999996 ], [ 1.2717400000000012, 2.762109999999997, 0.6417399999999998 ], [ 5.451299999999999, 5.6216, 11.252780000000003 ], [ 5.439160000000004, 2.7717999999999976, 11.354729999999996 ], [ 3.671340000000003, 4.2971400000000015, 2.6053400000000053 ], [ 3.5006900000000023, 0.6578300000000016, 3.0277200000000004 ], [ 3.2223400000000018, 3.5173300000000025, 8.866789999999996 ], [ 3.0516900000000016, 1.4376499999999988, 9.289180000000004 ], [ 2.919020000000003, 1.3065200000000008, 0.5444100000000003 ], [ 5.537360000000002, 4.21732, 0.9569900000000008 ], [ 1.185670000000001, 1.3578299999999974, 10.937530000000002 ], [ 3.8040199999999977, 4.166020000000001, 11.35011 ] ]

[{"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": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "K", "K", "K", "K", "O", "O", "O", "O", "S", "S", "S", "S", "V", "V", "V", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.52749, 0.00506, 0.54987 ], [ 0.00506, 13.41168, -0.07354 ], [ 0.54987, -0.07354, 11.99474 ] ]

-85.969

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.008482, 0.006725, 0.014117 ], [ 0.00465, 0.057666, -0.018824 ], [ -0.006464, 0.058307, 0.021269 ], [ -0.007616, 0.00737, -0.013289 ], [ -0.000143, -0.016014, 0.017751 ], [ -0.013959, -0.026446, 0.016437 ], [ 0.0147, -0.025935, -0.01435 ], [ -0.000572, -0.016189, -0.01446 ], [ 0.005408, -0.076564, 0.004079 ], [ -0.001824, 0.073248, 0.000222 ], [ 0.002339, 0.084509, -0.001577 ], [ -0.005749, -0.092545, -0.004703 ], [ 0.008364, -0.004077, 0.021691 ], [ 0.003386, -0.013484, -0.022487 ], [ -0.00129, -0.014141, 0.019644 ], [ -0.009711, -0.002428, -0.025521 ] ]

10.4609

null

pbe

false

9df91105dbece8025ce1fc0c25459a3b_4_K4V4S4O4

[ "Mo", "N", "Pm", "Ti" ]

18

A5B2CD

MoN5Pm2Ti

Pm4 Ti2 Mo2 N10

4

[ 1, 1, 1 ]

3

[ [ 3.35052525, 0, 0 ], [ -1.67526263, 6.70166985, 0 ], [ 0, 0, 10.34825936 ] ]

agm005149993

[ [ 1.675262621463756, 4.739748093442077, 8.27217231943439 ], [ -1.7868919180819664e-8, 1.4962053613565116, 7.081000327789392 ], [ -1.463755890787156e-9, 1.961921756557923, 3.0980426394343907 ], [ 1.6752626378689195, 5.205464488643488, 1.9068706477893922 ], [ 1.6752626389619993, 3.740372366749286, 5.346810256079571 ], [ -1.8961999069365137e-8, 2.9612974832507146, 0.1726805760795712 ], [ 1.6752626246296878, 0.49634215519883096, 9.890892477384181 ], [ -4.629687592168369e-9, 6.205327694801169, 4.716762797384181 ], [ -2.0398342514956742e-8, 4.886477334856012, 0.021982393428073604 ], [ 1.675262606438255, 2.4248233163889377, 9.16017860039102 ], [ -2.1674188229779137e-8, 6.596536667044441, 8.125290471352267 ], [ -1.9587971215813305e-8, 3.8003092871863484, 6.707806704220781 ], [ 1.6752626205065777, 6.022686416212134, 5.661818618262116 ], [ 1.6752626403983426, 1.8151925151439874, 5.196112073428074 ], [ 1.3561745178057683e-8, 4.276846533611063, 3.986048920391021 ], [ 1.6752626416741883, 0.10513318295555851, 2.9511607913522675 ], [ 1.6752626395879713, 2.9013605628136516, 1.5336770242207807 ], [ -5.065777998754035e-10, 0.678983433787866, 0.4876889382621168 ] ]

[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"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"]}]

[ "Pm", "Pm", "Pm", "Pm", "Ti", "Ti", "Mo", "Mo", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.5555555555555556, 0.2222222222222222, 0.1111111111111111 ]

[ [ 0.8559973, 0, 0 ], [ 0, 0.9908171, 0 ], [ 0, 0, 0.9931534 ] ]

-159.956905

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.00174033, 0.00057829 ], [ 0, -0.00120438, -0.00113978 ], [ 0, -0.00174033, 0.00057829 ], [ 0, 0.00120438, -0.00113978 ], [ 0, 0.00122965, -0.00264135 ], [ 0, -0.00122965, -0.00264135 ], [ 0, -0.00020935, 0.00519178 ], [ 0, 0.00020935, 0.00519178 ], [ 0, -0.00407024, 0.00150829 ], [ 0, -0.00110392, -0.00056315 ], [ 0, -0.00223843, -0.00134533 ], [ 0, 0.00071517, 0.00042692 ], [ 0, -0.00063467, -0.00201566 ], [ 0, 0.00407024, 0.00150829 ], [ 0, 0.00110392, -0.00056315 ], [ 0, 0.00223843, -0.00134533 ], [ 0, -0.00071517, 0.00042692 ], [ 0, 0.00063467, -0.00201566 ] ]

0.000137

7.136591

pbe

true

74b1fa6d18c171fe8031b5f078b77218_36_Pm4Ti2Mo2N10

[ "Cu", "Ga", "Th", "Zn" ]

18

A12B3C2D

Cu12GaTh2Zn3

Th2 Zn3 Ga1 Cu12

4

[ 1, 1, 1 ]

3

[ [ 7.44459217, -0.37082553, -0.26302297 ], [ 3.35407984, 6.65654659, -0.26302297 ], [ 3.35407984, 1.95235213, 6.36923188 ] ]

agm004500261

[ [ 8.509119993135974, 4.95301225011915, 3.513123866837602 ], [ 5.643631856864027, 3.285060939880851, 2.3300620731623987 ], [ 3.722296085, -0.185412765, -0.131511485 ], [ 1.67703992, 3.328273295, -0.131511485 ], [ 1.67703992, 0.976176065, 3.18461594 ], [ 0, 0, 0 ], [ 3.982536907409474, 2.3181661678373775, -0.18192745047006723 ], [ 10.467472176522563, 6.092935339500364, 1.7922745731468266 ], [ 8.39171874688989, 7.271844876094036, 5.157849503729035 ], [ 2.4838725891470927, 3.16932200924424, 2.2479695627770777 ], [ 10.467472176522561, 3.7057654702424436, 5.157849503729035 ], [ 3.982536907409474, 0.5946636296187557, 2.2479695627770777 ], [ 10.170214942590526, 5.919907022162621, 6.025113390470067 ], [ 3.6852796734774382, 2.1451378504996357, 4.050911366853173 ], [ 5.761033103110108, 0.966228313905963, 0.6853364362709646 ], [ 11.668879260852906, 5.0687511807557595, 3.595216377222922 ], [ 3.6852796734774382, 4.532307719757556, 0.6853364362709646 ], [ 10.170214942590526, 7.643409560381244, 3.595216377222922 ] ]

[{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]

[ "Th", "Th", "Zn", "Zn", "Zn", "Ga", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.05555555555555555, 0.1111111111111111, 0.16666666666666666 ]

[ [ -5.256792, -0.15655275, -0.11104135 ], [ -0.15655275, -5.078966, -0.06463526 ], [ -0.11104135, -0.06463526, -5.0336847 ] ]

-66.046682

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00112867, 0.00065698, 0.00046599 ], [ -0.00112867, -0.00065698, -0.00046599 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00567098, -0.00330098, 0.00659189 ], [ 0.0059564, 0.00346712, -0.02823773 ], [ -0.01923519, 0.01777451, 0.01260729 ], [ 0.00166013, -0.00746463, -0.00529459 ], [ 0.0059564, -0.02550386, 0.01260729 ], [ -0.00567098, 0.00512998, -0.00529459 ], [ 0.00567098, 0.00330098, -0.00659189 ], [ -0.0059564, -0.00346712, 0.02823773 ], [ 0.01923519, -0.01777451, -0.01260729 ], [ -0.00166013, 0.00746463, 0.00529459 ], [ -0.0059564, 0.02550386, -0.01260729 ], [ 0.00567098, -0.00512998, 0.00529459 ] ]

0

8.781936

pbe

true

1880ca15dea048ec4bf946afe5a4d7c2_166_Th2Zn3Ga1Cu12

[ "Br", "Rb", "S" ]

5

A2B2C

Br2RbS2

Rb1 S2 Br2

3

[ 1, 1, 1 ]

3

[ [ 3.43917814, 0, 0 ], [ 0, 3.43917814, 0 ], [ 1.71958907, 1.71958907, 12.99339084 ] ]

agm002941982

[ [ 3.43917814, 1.71958907, 6.49669542 ], [ 1.71958907, 3.43917814, 6.49669542 ], [ 1.7195890528041093, 1.7195890528041093, 2.3740989714484475 ], [ 3.439178157195891, 3.439178157195891, 10.619291868551553 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]

[ "S", "S", "Br", "Br", "Rb" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ -0.04559231, 0, 0 ], [ 0, -0.04559231, 0 ], [ 0, 0, 0.2798349 ] ]

-13.672421

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00466811 ], [ 0, 0, 0.00466811 ], [ 0, 0, 0 ] ]

0.000062

7.165872

pbe

true

9b0bd8d1b70bcc3b23ace06a475e3680_139_Rb1S2Br2

[ "Ac", "Al", "Ge", "Li" ]

5

A2BCD

AcAlGe2Li

Li1 Ac1 Al1 Ge2

4

[ 1, 1, 1 ]

3

[ [ 4.35179095, 0, 0 ], [ 0, 4.35179095, 0 ], [ -2.17589548, -2.17589548, 5.69827903 ] ]

agm005016777

[ [ -2.4999999848063226e-9, 2.1758954724999997, 2.849139515 ], [ 0, 0, 0 ], [ 2.1758954724999997, -2.4999999848063226e-9, 2.849139515 ], [ 2.1758954955670617, 2.1758954955670617, 1.3583478345635482 ], [ -2.5567061492099573e-8, -2.5567061492099573e-8, 4.339931195436452 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"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"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]

[ "Li", "Ac", "Al", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 1.376952, 0, 0 ], [ 0, 1.376952, 0 ], [ 0, 0, 1.7272818 ] ]

-21.720322

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00849576 ], [ 0, 0, 0.00849576 ] ]

0

1.943694

pbe

true

2c72005b4e4a5fb71c086ab20e9fe093_119_Li1Ac1Al1Ge2

[ "Co", "F", "Li" ]

22

A6B4C

CoF6Li4

Li8 Co2 F12

3

[ 1, 1, 1 ]

3

[ [ 2.85950628, 0, 0 ], [ -1.42975314, 4.79871801, 0 ], [ 0, 0, 14.90696648 ] ]

agm006069785

[ [ 1.4297531542975315, 3.4878395905799335, 8.070424296368264 ], [ 0.000001429753139881276, 3.7880903378117234, 1.8536532566910175 ], [ -1.4297531445859252e-8, 1.3108784194200664, 6.836542183631737 ], [ 1.4297517102468602, 1.0106276721882768, 13.053313223308983 ], [ 1.4297531542975315, 3.4878395905799335, 14.290025423631736 ], [ -1.4297531445859252e-8, 1.3108784194200664, 0.6169410563682631 ], [ 1.4297517102468602, 1.0106276721882768, 9.307136496691017 ], [ 0.000001429753139881276, 3.7880903378117234, 5.599829983308982 ], [ 1.42975314, 1.3719516555461564, 3.72674162 ], [ 5.632147318742114e-17, 3.426766354453844, 11.18022486 ], [ 1.42975314, 0, 0 ], [ 1.42975314, 0, 7.45348324 ], [ 1.770096465857307e-18, 0.4253747760219942, 4.992129755461671 ], [ 1.42975314, 4.373343233978006, 9.914836724538329 ], [ 1.42975314, 4.373343233978006, 12.445612995461671 ], [ 1.770096465857307e-18, 0.4253747760219942, 2.4613534845383285 ], [ 1.4297517102468602, 2.618490831362527, 6.238911611641665 ], [ 0.0000014297531400852152, 2.180227178637473, 8.668054868358334 ], [ 0.0000014297531400852152, 2.180227178637473, 13.692394851641664 ], [ 1.4297517102468602, 2.618490831362527, 1.2145716283583343 ], [ 0.000001444050671316877, 2.8404081695683177, 3.72674162 ], [ 1.4297516959493288, 1.958309840431682, 11.18022486 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}]

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Co", "Co", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.5454545454545454, 0.36363636363636365 ]

[ [ 2.5925004, 0, 0 ], [ 0, 3.1776733, 0 ], [ 0, 0, 3.132461 ] ]

-107.159848

[ 0, 0.001, 0, 0.001, 0, 0, 0.001, 0.001, 2.788, 2.788, 0.001, 0.001, 0.05, 0.05, 0.05, 0.05, 0.002, 0.002, 0.002, 0.002, 0.059, 0.059 ]

[ [ 0, 0.00152881, -0.00788985 ], [ 0, -0.00322197, -0.00327278 ], [ 0, -0.00152881, 0.00788985 ], [ 0, 0.00322197, 0.00327278 ], [ 0, 0.00152881, 0.00788985 ], [ 0, -0.00152881, -0.00788985 ], [ 0, 0.00322197, -0.00327278 ], [ 0, -0.00322197, 0.00327278 ], [ 0, -0.00022962, 0 ], [ 0, 0.00022962, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00122393, -0.00104444 ], [ 0, -0.00122393, 0.00104444 ], [ 0, -0.00122393, -0.00104444 ], [ 0, 0.00122393, 0.00104444 ], [ 0, 0.00155605, 0.00095814 ], [ 0, -0.00155605, -0.00095814 ], [ 0, -0.00155605, 0.00095814 ], [ 0, 0.00155605, -0.00095814 ], [ 0, 0.00113276, 0 ], [ 0, -0.00113276, 0 ] ]

6.000001

0

pbe

true

5f6fe2e3a84713b278c7b876c1d46e43_63_Li8Co2F12

[ "Co", "Sc", "Zn" ]

4

A2BC

CoSc2Zn

Sc2 Zn1 Co1

3

[ 1, 1, 1 ]

3

[ [ 4.49379084, 0, 0 ], [ 2.24689542, 3.89173703, 0 ], [ 2.24689542, 1.29724568, 3.66916486 ] ]

agm004014311

[ [ 4.49379084, 2.5944913549999997, 1.83458243 ], [ 0, 0, 0 ], [ 2.24689542, 1.2972456774999999, 0.917291215 ], [ 6.74068626, 3.8917370325, 2.751873645 ] ]

[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Co", "Sc", "Sc", "Zn" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.7361865, 0, 0 ], [ 0, 4.7361865, 0 ], [ 0, 0, 4.7361865 ] ]

-21.51041

[ 0.001, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000373

4.721479

pbe

true

b13a4a78a2d9a2858e111f806679e3ee_216_Sc2Zn1Co1

[ "Ag", "Cu", "Nd", "Pr" ]

4

ABCD

AgCuNdPr

Pr1 Nd1 Cu1 Ag1

4

[ 1, 1, 1 ]

3

[ [ 5.23183737, 0, 0 ], [ 2.61591868, 4.53090407, 0 ], [ 2.61591868, 1.51030136, 4.27177732 ] ]

agm001340449

[ [ 5.2318373650000005, 3.020602715, 2.13588866 ], [ 0, 0, 0 ], [ 2.6159186825000003, 1.5103013575, 1.06794433 ], [ 7.8477560475, 4.5309040725, 3.20383299 ] ]

[{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]

[ "Pr", "Nd", "Cu", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.9739798, 0, 0 ], [ 0, -1.9739798, 0 ], [ 0, 0, -1.9739798 ] ]

-17.166207

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000868

3.92778

pbe

true

7a41de4593fc72aa4e01ae8dca3cbc8d_216_Pr1Nd1Cu1Ag1

[ "Ag", "Ir", "Nb", "Ta" ]

5

A2BCD

AgIrNb2Ta

Ta1 Nb2 Ag1 Ir1

4

[ 1, 1, 1 ]

3

[ [ 4.86981731, 0, 0 ], [ 0, 4.84982078, 0 ], [ 0, 0, 4.86981731 ] ]

agm001582574

[ [ 0, 0, 2.434908655 ], [ 2.434908655, 0, 0 ], [ 0, 0, 0 ], [ 2.434908655, 2.42491039, 2.434908655 ], [ 0, 2.42491039, 0 ] ]

[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"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"]}]

[ "Nb", "Nb", "Ir", "Ag", "Ta" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 4.454168, 0, 0 ], [ 0, 4.7155614, 0 ], [ 0, 0, 4.454168 ] ]

-38.68374

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

3.961157

pbe

true

a540e1d1339ab947944eb3bf14f50925_123_Ta1Nb2Ag1Ir1

[ "Er", "Sn", "Zn" ]

8

A3B3C2

Er2Sn3Zn3

Er2 Zn3 Sn3

3

[ 1, 1, 1 ]

3

[ [ 4.49222177, 0, 0 ], [ 0, 4.45185753, 0 ], [ 0, 0, 8.74871558 ] ]

agm005574052

[ [ 0, 0, 6.584936087177424 ], [ 0, 0, 2.1637794928225764 ], [ 2.246110885, 2.225928765, 6.751116014902097 ], [ 2.246110885, 2.225928765, 1.997599565097904 ], [ 2.246110885, 0, 0 ], [ 2.246110885, 0, 4.37435779 ], [ 0, 2.225928765, 0 ], [ 0, 2.225928765, 4.37435779 ] ]

[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Er", "Er", "Zn", "Zn", "Zn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.25, 0.375, 0.375 ]

[ [ 3.2467113, 0, 0 ], [ 0, 3.396409, 0 ], [ 0, 0, 3.239586 ] ]

-28.054319

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.00440231 ], [ 0, 0, 0.00440231 ], [ 0, 0, -0.00156668 ], [ 0, 0, 0.00156668 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000038

2.892886

pbe

true

90cc040e7df37c2cbe3f571f99cf0672_47_Er2Zn3Sn3

[ "Au", "Cu", "Ga", "Pu" ]

18

A12B3C2D

Au12CuGa3Pu2

Pu2 Ga3 Cu1 Au12

4

[ 1, 1, 1 ]

3

[ [ 12.7830173, 4.15704371, 2.94855105 ], [ 9.92766331, 9.06245248, 2.94855105 ], [ 9.92766331, 5.7787219, 7.57815093 ] ]

agm004500278

[ [ 21.172343238138527, 12.324056493197604, 8.74133451964453 ], [ 11.466000681861471, 6.674161596802396, 4.733918510355468 ], [ 6.39150865, 2.078521855, 1.474275525 ], [ 4.963831655, 4.53122624, 1.474275525 ], [ 4.963831655, 2.88936095, 3.789075465 ], [ 0, 0, 0 ], [ 17.61815767062441, 10.255226265192784, 8.975287338167774 ], [ 23.931546035279847, 13.930140937060361, 8.144494780489804 ], [ 22.506872330160068, 14.739274334723337, 10.45442526104002 ], [ 19.014382712996238, 9.46225008518989, 6.711482811213965 ], [ 23.931546035279847, 12.291729507721712, 10.45442526104002 ], [ 17.61815767062441, 11.860921000155638, 6.711482811213965 ], [ 15.02018624937559, 8.742991824807214, 4.499965691832226 ], [ 8.706797884720151, 5.068077152939638, 5.330758249510195 ], [ 10.13147158983993, 4.258943755276661, 3.020827768959978 ], [ 13.623961207003761, 9.53596800481011, 6.763770218786036 ], [ 8.706797884720151, 6.706488582278288, 3.020827768959978 ], [ 15.020186249375591, 7.1372970898443615, 6.763770218786036 ] ]

[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]

[ "Pu", "Pu", "Ga", "Ga", "Ga", "Cu", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.05555555555555555, 0.16666666666666666, 0.1111111111111111 ]

[ [ -1.0193698, -0.02513512, -0.0178281 ], [ -0.02513512, -0.9908192, -0.01037743 ], [ -0.0178281, -0.01037743, -0.9835491 ] ]

-83.338189

[ 5.449, 5.449, -0.003, -0.003, -0.003, 0.029, -0.003, 0.043, 0.043, -0.003, 0.043, -0.003, -0.003, 0.043, 0.043, -0.003, 0.043, -0.003 ]

[ [ -0.00322471, -0.00187705, -0.00133137 ], [ 0.00322471, 0.00187705, 0.00133137 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00020664, 0.00012028, 0.00115609 ], [ 0.00053221, 0.00030979, 0.00186769 ], [ 0.00188462, -0.0004583, -0.00032507 ], [ 0.00108538, -0.00037879, -0.00026867 ], [ 0.00053221, 0.0018651, -0.00032507 ], [ 0.00020664, 0.00113086, -0.00026867 ], [ -0.00020664, -0.00012028, -0.00115609 ], [ -0.00053221, -0.00030979, -0.00186769 ], [ -0.00188462, 0.0004583, 0.00032507 ], [ -0.00108538, 0.00037879, 0.00026867 ], [ -0.00053221, -0.0018651, 0.00032507 ], [ -0.00020664, -0.00113086, 0.00026867 ] ]

11.803478

30.664932

pbe

true

f3519854834ebdec8ded48a121156483_166_Pu2Ga3Cu1Au12

[ "Fe", "Yb", "Zn" ]

4

A2BC

FeYb2Zn

Yb2 Zn1 Fe1

3

[ 1, 1, 1 ]

3

[ [ 4.82573819, 0.00035036, -0.00035457 ], [ 2.41317249, 4.17982275, 0.00018774 ], [ 2.41268072, 1.39372877, 3.94031326 ] ]

agm002212632

[ [ 7.238689592941291, 4.1804305617931625, 2.9551132906779443 ], [ 9.651574992103615, 5.573887778721293, 3.9401377611626733 ], [ 4.825810105227353, 2.786967005719645, 1.9700836573220268 ], [ 2.4128989358521067, 1.3934749544741347, 0.9850352676497862 ] ]

[{"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Zn", "Yb", "Yb", "Fe" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.3575065, 0.00529726, -0.02343367 ], [ 0.00529673, 3.2747762, 0.23476067 ], [ -0.02343353, 0.23476115, 3.102538 ] ]

-11.834079

[ 0, 0, 0, -0.002 ]

[ [ 0.00000622, -0.00000798, -0.00000507 ], [ -0.00020335, 0.00022848, 0.00013893 ], [ 0.00019555, -0.00021853, -0.00013374 ], [ 0.00000159, -0.00000198, -1.2e-7 ] ]

-0.000526

3.60582

pbe

true

e27ff443a4b12cea2f417b62b2a33d95_225_Yb2Zn1Fe1

[ "Ho", "I", "Ir", "La" ]

7

A2B2C2D

HoI2Ir2La2

La2 Ho1 Ir2 I2

4

[ 1, 1, 1 ]

3

[ [ 5.18093795, 0, 0 ], [ 0, 5.18093795, 0 ], [ -2.59046898, -2.59046897, 8.39208005 ] ]

agm004543269

[ [ -0.000002568531523373147, 0.000002620340902889649, 6.658675858601181 ], [ 2.590471538531523, 2.590466359659097, 1.7334041913988196 ], [ 0, 0, 0 ], [ 0, 2.590468975, 0 ], [ 2.590468975, 0, 0 ], [ -1.9069509055620143e-9, 1.906950871259108e-9, 3.2006569208439095 ], [ 2.590468971906951, 2.590468978093049, 5.1914231291560915 ] ]

[{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]

[ "La", "La", "Ho", "Ir", "Ir", "I", "I" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.2857142857142857 ]

[ [ 1.9945548, 0, 0 ], [ 0, 1.9945548, 0 ], [ 0, 0, 2.0357654 ] ]

-40.625462

[ 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.00675115 ], [ 0, 0, -0.00675115 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00054745 ], [ 0, 0, -0.00054745 ] ]

-0.000159

3.502462

pbe

true

87c76c71c1d525a23d8b3cd63442ead8_139_La2Ho1Ir2I2

[ "Bi", "Cs", "In", "Tl" ]

12

A2B2CD

Bi2CsInTl2

Cs2 Tl4 In2 Bi4

4

[ 1, 1, 1 ]

3

[ [ 5.55427797, 0, 0 ], [ 0, 9.53895094, -0.00000559 ], [ 0, -0.00000685, 8.65696577 ] ]

agm004740269

[ [ 0, 0.0517388767047911, 3.390171389090765 ], [ 0, 4.821201701217687, 5.266789620740302 ], [ 2.777138985, 0.3650273462986253, 0.45123486389495476 ], [ 0, 3.4299678863353464, 1.4672983699790323 ], [ 2.777138985, 5.1345229125086735, 8.205731319189452 ], [ 0, 8.199425378472114, 7.1896667314251514 ], [ 2.777138985, 1.4426743043432118, 5.874781906980199 ], [ 2.777138985, 6.212151458309971, 2.782178771160052 ], [ 0, 1.753407312815284, 7.486712820032128 ], [ 2.777138985, 2.931098228217157, 3.0095023998178383 ], [ 0, 6.522895602775696, 1.1702584016879964 ], [ 2.777138985, 7.70057399563125, 5.647439652752602 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]

[ "Cs", "Cs", "Tl", "Tl", "Tl", "Tl", "In", "In", "Bi", "Bi", "Bi", "Bi" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 1.7355484, 0, 0 ], [ 0, 2.541321, -0.00000253 ], [ 0, -0.00000253, 1.3137189 ] ]

-33.471773

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.00067382, 0.00595376 ], [ 0, 0.00067383, -0.00595376 ], [ 0, 0.00100142, -0.00496821 ], [ 0, -0.01079049, -0.0012768 ], [ 0, 0.00100141, 0.00496821 ], [ 0, -0.0107905, 0.00127682 ], [ 0, 0.00348724, -0.00659973 ], [ 0, 0.00348722, 0.00659972 ], [ 0, 0.01132456, 0.00391228 ], [ 0, -0.00569655, 0.01553289 ], [ 0, 0.01132456, -0.0039123 ], [ 0, -0.00569653, -0.01553289 ] ]

0

7.692472

pbe

true

b48b2d1db3cad7243c12d3fa65383b41_26_Cs2Tl4In2Bi4

[ "Hg", "Nd", "Te" ]

12

A3B2C

Hg2Nd3Te

Nd6 Hg4 Te2

3

[ 1, 1, 1 ]

3

[ [ 3.90577305, 0, 0 ], [ 0, 5.41901711, 0 ], [ 0, 0, 16.15402824 ] ]

agm005855841

[ [ 1.9524777467925871, 2.709508555, 10.708148962433025 ], [ 1.9542852995023963, 0, 8.07701412 ], [ 1.9524777467925871, 2.709508555, 5.445879277566974 ], [ 1.953295303207413, 0, 2.6311348424330254 ], [ 1.9514877504976036, 2.709508555, 0 ], [ 1.953295303207413, 0, 13.522893397566973 ], [ 0.0010201488629295, 0, 10.969602394118272 ], [ 0.0010201488629295, 0, 5.184425845881727 ], [ 3.9047529011370705, 2.709508555, 2.8925882741182725 ], [ 3.9047529011370705, 2.709508555, 13.261439965881726 ], [ 0.00019329670824450002, 2.709508555, 8.07701412 ], [ 3.9055797532917556, 0, 0 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Hg", "Hg", "Hg", "Hg", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ [ 1.6236602, 0, 0 ], [ 0, 1.7803723, 0 ], [ 0, 0, 1.7725662 ] ]

-44.81184

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00094118, 0, 0.00131822 ], [ -0.00245704, 0, 0 ], [ 0.00094118, 0, -0.00131822 ], [ -0.00094118, 0, 0.00131822 ], [ 0.00245704, 0, 0 ], [ -0.00094118, 0, -0.00131822 ], [ -0.00153027, 0, -0.00190603 ], [ -0.00153027, 0, 0.00190603 ], [ 0.00153027, 0, -0.00190603 ], [ 0.00153027, 0, 0.00190603 ], [ 0.00088123, 0, 0 ], [ -0.00088123, 0, 0 ] ]

-0.000086

9.903238

pbe

true

fc4b3591eb1318136bb5133d4ed7b01b_65_Nd6Hg4Te2

[ "Mo", "O", "P" ]

5

A3BC

MoOP3

Mo1 P3 O1

3

[ 1, 1, 1 ]

3

[ [ 4.1706534, 0, 0 ], [ 0, 4.1706534, 0 ], [ 0, 0, 4.1706534 ] ]

agm002564420

[ [ 0, 2.0853267, 0 ], [ 0, 0, 2.0853267 ], [ 2.0853267, 0, 0 ], [ 2.0853267, 2.0853267, 2.0853267 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "P", "P", "P", "Mo", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ -2.3116627, 0, 0 ], [ 0, -2.3116627, 0 ], [ 0, 0, -2.3116627 ] ]

-25.666874

[ -0.154, -0.127, -0.084, 3.024, -0.043 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.596963

1.791676

pbe

true

5c169f9f9415f337735e5d235df1245a_221_Mo1P3O1

[ "I", "Nd", "Pm" ]

10

A3BC

I3NdPm

Pm2 Nd2 I6

3

[ 1, 1, 1 ]

3

[ [ 4.00084158, 0, 0 ], [ 0, 8.52134317, -0.58516597 ], [ 0, -4.93188591, 11.59546215 ] ]

agm003729572

[ [ 1.000210395, -2.160109793213461, 7.286820582040263 ], [ 3.0006311850000005, 5.74956705321346, 3.7234755979597365 ], [ 1.000210395, 0.42443041353869004, 1.5688767338173344 ], [ 3.0006311850000005, 3.16502684646131, 9.441419446182666 ], [ 1.000210395, -2.8552362134630997, 10.405808561256698 ], [ 3.0006311850000005, 6.444693473463099, 0.6044876187433021 ], [ 1.000210395, -0.2765837975870583, 4.703380479162714 ], [ 3.0006311850000005, 3.866041057587058, 6.306915700837285 ], [ 1.000210395, 0.7976148861882051, 8.580716573905633 ], [ 3.0006311850000005, 2.791842373811795, 2.4295796060943657 ] ]

[{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]

[ "Pm", "Pm", "Nd", "Nd", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.7040778, 0, 0 ], [ 0, 0.6424415, 0.00953529 ], [ 0, 0.00953532, 0.7137745 ] ]

-39.032009

[ 0, 0, 0.001, 0.001, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.00411436, -0.00257622 ], [ 0, 0.00411436, 0.00257622 ], [ 0, 0.00063215, -0.00067346 ], [ 0, -0.00063215, 0.00067346 ], [ 0, 0.00146064, 0.00198473 ], [ 0, -0.00146064, -0.00198473 ], [ 0, -0.00453632, -0.00275251 ], [ 0, 0.00453632, 0.00275251 ], [ 0, -0.00018685, -0.00014498 ], [ 0, 0.00018685, 0.00014498 ] ]

0.001983

7.167982

pbe

true

403c9c6a31b858318a9c1a84a677d1ec_11_Pm2Nd2I6

[ "La", "Na", "Rh" ]

20

A3BC

LaNa3Rh

Na12 La4 Rh4

3

[ 1, 1, 1 ]

3

[ [ 14.56973903, 0, -2.37356769 ], [ 6.6038329, 6.05974855, -4.57607999 ], [ -6.6038329, 6.05974855, 4.57607999 ] ]

agm003109965

[ [ 3.987376308913145, 3.971333049854114, -0.1827357914043147 ], [ 3.297493206086853, 10.031081599854113, -1.0040480535956853 ], [ 10.582362721086852, 8.148164050145885, -2.190831898595685 ], [ 11.272245823913146, 2.088415500145886, -1.3695196364043145 ], [ -3.900973435441491, 7.235650088423245, 3.4280311280365887 ], [ 4.582010050441491, 7.235650088423245, -0.03873498303658833 ], [ 18.47071246544149, 4.883847011576754, -5.801598818036588 ], [ 9.987728979558508, 4.883847011576755, -2.3348327069634114 ], [ 1.9720213077621818, 5.610647435305147, 2.345645257807984 ], [ -1.2909846927621818, 5.610647435305146, 1.043650887192016 ], [ 12.597717722237817, 6.508849664694854, -4.719212947807984 ], [ 15.86072372276218, 6.5088496646948535, -3.4172185771920165 ], [ 0.9750791199829799, 3.452232386199023, 0.39983978871735576 ], [ 6.309790395017021, 9.511980936199022, -1.5866236337173556 ], [ 13.59465991001702, 8.667264713800979, -2.773407478717356 ], [ 8.25994863498298, 2.6075161638009776, -0.7869440562826444 ], [ 7.6253878225, 4.799037376562831, 0.5078642275000002 ], [ 6.944351207499999, 7.320459723437169, -2.8814319175000005 ], [ 14.2292207225, 3.0749152952174112, -4.0682157625 ], [ 0.3405183074999997, 9.04458180478259, 1.6946480725 ] ]

[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]

[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Rh", "Rh", "Rh", "Rh", "La", "La", "La", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 2.241355, 0, -0.15694472 ], [ 0, 1.8330882, 0 ], [ -0.15694568, 0, 2.1468413 ] ]

-66.099919

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.0003518, -0.00419125, 0.00332968 ], [ -0.0003518, -0.00419125, -0.00332968 ], [ -0.0003518, 0.00419125, -0.00332968 ], [ 0.0003518, 0.00419125, 0.00332968 ], [ -0.0012552, -0.00058321, 0.00252764 ], [ 0.0012552, -0.00058321, -0.00252764 ], [ 0.0012552, 0.00058321, -0.00252764 ], [ -0.0012552, 0.00058321, 0.00252764 ], [ -0.00426002, -0.00057968, -0.0001173 ], [ 0.00426002, -0.00057968, 0.0001173 ], [ 0.00426002, 0.00057968, 0.0001173 ], [ -0.00426002, 0.00057968, -0.0001173 ], [ 0.0037074, 0.00367073, -0.00646972 ], [ -0.0037074, 0.00367073, 0.00646972 ], [ -0.0037074, -0.00367073, 0.00646972 ], [ 0.0037074, -0.00367073, -0.00646972 ], [ 0, -0.00278541, 0 ], [ 0, 0.00278541, 0 ], [ 0, 0.0070105, 0 ], [ 0, -0.0070105, 0 ] ]

-0

9.983122

pbe

true

5308087f2e99c512ff3fc45a57066784_15_Na12La4Rh4

[ "Na", "Pb", "S", "U" ]

11

A6B2C2D

Na2Pb2S6U

Na2 U1 Pb2 S6

4

[ 1, 1, 1 ]

3

[ [ 7.10481332, 0.12350342, 0.09267803 ], [ -3.40424143, 6.23736849, 0.09267803 ], [ -1.30110949, -2.23646265, 6.5153134 ] ]

agm004586437

[ [ 5.260797995351847, 1.1962983716021933, 0.09267803 ], [ -1.5602261053518474, 5.164573538397806, 0.09267803 ], [ -0.650554745, -1.118231325, 3.2576567 ], [ -0.5542074433072877, 3.082595565373099, 3.35033473 ], [ 2.953669843307287, 1.0418136946269003, 3.35033473 ], [ 1.996916062497898, 3.4324768332364597, 4.873660845970724 ], [ -1.7148634992253005, 0.7170639850299656, 4.768928430192447 ], [ 0.4025463375021021, 0.6919324267635405, 1.827008614029276 ], [ 1.4709385828441246, -1.1363438173699154, 4.768928430192447 ], [ 4.1143258992253005, 3.407345274970034, 1.9317410298075532 ], [ 0.9285238171558755, 5.260753077369916, 1.9317410298075532 ] ]

[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]

[ "Na", "Na", "U", "Pb", "Pb", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.18181818181818182, 0.5454545454545454, 0.09090909090909091 ]

[ [ 1.0765651, -0.01381282, 0.01439384 ], [ -0.01381282, 1.0608584, 0.02474141 ], [ 0.01439384, 0.02474142, 1.2208583 ] ]

-56.940091

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00358569, -0.00208605, 0 ], [ -0.00358569, 0.00208605, 0 ], [ 0, 0, 0 ], [ -0.00080937, 0.00047087, 0 ], [ 0.00080937, -0.00047087, 0 ], [ 0.00064143, 0.00110254, -0.0045477 ], [ 0.00195505, -0.00305482, -0.00287479 ], [ -0.00064143, -0.00110254, 0.0045477 ], [ -0.0036219, 0.00018969, -0.00287479 ], [ -0.00195505, 0.00305482, 0.00287479 ], [ 0.0036219, -0.00018969, 0.00287479 ] ]

-0.000002

-0.083048

pbe

true

34b228563c1abf64e231eef73def9c69_12_Na2U1Pb2S6

[ "Ni", "Os", "Se", "Th" ]

8

A4B2CD

NiOsSe2Th4

Th4 Ni1 Os1 Se2

4

[ 1, 1, 1 ]

3

[ [ 4.13752676, 0, 0 ], [ 0, 7.01995725, 0.11223382 ], [ 0, -2.46537598, 7.28315238 ] ]

agm004821517

[ [ 2.06876338, 1.1646961761608317, 1.5886745129834903 ], [ 2.06876338, 3.389885093839168, 5.806711687016509 ], [ 0, -0.10910907369277642, 5.739687833779927 ], [ 0, 4.663690343692777, 1.6556983662200722 ], [ 0, 0, 0 ], [ 2.06876338, 3.509978625, 0.05611691 ], [ 2.06876338, -1.23268799, 3.64157619 ], [ 0, 2.277290635, 3.6976931 ] ]

[{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]

[ "Th", "Th", "Th", "Th", "Ni", "Os", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.25, 0.5 ]

[ [ -0.7181332, 0, 0 ], [ 0, -0.71044874, -0.00038774 ], [ 0, -0.00038775, -0.6899815 ] ]

-61.531945

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.00212488, 0.00481017 ], [ 0, -0.00212488, -0.00481017 ], [ 0, -0.00074951, -0.00452229 ], [ 0, 0.00074951, 0.00452229 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

6.383705

pbe

true

fb1a919bb552c6a234ec61249f40f46b_10_Th4Ni1Os1Se2

[ "Hf", "K", "O", "P", "Y" ]

152

A12B3C2DE

HfK2O12P3Y

Hf8 K16 O96 P24 Y8

5

[ 1, 1, 1 ]

3

[ [ 10.47077838, 0.00018399, 0.00060471 ], [ 0.00017091, 10.47652373, -0.00639317 ], [ 0.00119347, -0.01283703, 20.97799778 ] ]

mp-532704

[ [ 1.5275224941176881, 1.4654710660580634, 12.020459026716322 ], [ 3.737409592913556, 8.95263768676887, 17.202556147595672 ], [ 4.334238058853996, 4.327613297584058, 4.335757932505416 ], [ 6.161086781896283, 9.58796363284968, 11.349584787720753 ], [ 6.76281130020523, 3.7394279649059414, 19.468376666254677 ], [ 8.973107510532664, 6.7579224726689215, 14.20367780454605 ], [ 8.92167218873249, 6.726223026966611, 3.7325319988716457 ], [ 9.601067945158654, 0.9256954415374941, 6.167067687325522 ], [ 0.8345340310116091, 4.553623258046268, 6.023125465441091 ], [ 0.7555384230906105, 4.453391290651306, 16.47506169796392 ], [ 2.03723857475179, 8.4080771688999, 3.10410693174358 ], [ 2.086906702779974, 8.35207255365035, 13.610779936631705 ], [ 3.034261559146079, 2.0100847941351856, 18.912316846210402 ], [ 3.2543122652419525, 2.095666307283501, 8.455339488790207 ], [ 4.48044478297414, 6.0782708006733355, 0.7247537451862363 ], [ 4.498150111755529, 5.9579876725221785, 11.061927776712173 ], [ 5.9411018398098365, 0.6411297395190231, 4.5304326792037575 ], [ 5.934342841825953, 0.8449179038053326, 15.014045154468795 ], [ 7.245817789792781, 7.327900105914083, 7.2815531476559086 ], [ 7.39066843579279, 7.3167682324464725, 17.900492734334957 ], [ 8.330620707150022, 3.1917203055455055, 12.599591819693716 ], [ 8.428092032460475, 3.0869222572641024, 1.964171495663037 ], [ 9.746321358811937, 9.732711374916667, 9.647635881178784 ], [ 9.839203903679302, 9.765028650038339, 20.243879023837888 ], [ 10.395859055441734, 9.5855803751713, 6.632083998216914 ], [ 10.359183820071989, 9.346659042074386, 17.29315234868849 ], [ 0.2689706660008748, 5.887124111478531, 3.235280504032676 ], [ 0.032720053575416796, 5.542783621494068, 13.534010448428173 ], [ 0.1185916502278407, 7.4181579604592125, 7.865021734331647 ], [ 0.2546526640776361, 6.986024611089108, 18.12574016959313 ], [ 0.6434828196419098, 2.015225203746674, 10.220627709602882 ], [ 0.24182119911010772, 2.208404408553779, 20.921805251583418 ], [ 0.7650943363525052, 3.4899085568936807, 2.600480652578813 ], [ 0.8130123180635929, 3.246257681644797, 12.841656924783324 ], [ 0.9502531554896052, 1.6260886491021462, 5.3931815835214705 ], [ 1.0830515410387282, 1.6047121424699315, 15.85539701662596 ], [ 1.6336945084054832, 5.409341212570403, 1.151022729430212 ], [ 1.5666328679892052, 5.285839544249354, 11.525042926548904 ], [ 1.7385849661765624, 7.976006063548196, 5.94991551120724 ], [ 1.9757209420739554, 8.036139602873599, 16.56631027963146 ], [ 2.1588431913154085, 10.441759284899577, 0.203639202691563 ], [ 2.1780469121635675, 10.184099287528879, 11.152988326931727 ], [ 2.143107738747571, 7.824590185139234, 10.348325513844047 ], [ 1.826379481183733, 8.005129865205925, 20.74878024678169 ], [ 2.442531879577195, 0.751906658130395, 3.5141991513972606 ], [ 2.3946392802533807, 0.8734641459895163, 13.815580628061202 ], [ 2.494022277378189, 5.416241814363763, 8.225079465552872 ], [ 2.838955754838119, 5.512415455721607, 19.188125414388505 ], [ 2.592504860996691, 5.042281105202371, 3.452282786703567 ], [ 2.4278343730170566, 4.932491866948235, 13.874982039003369 ], [ 2.8125204983679843, 9.718734076141471, 8.75311917071003 ], [ 2.768564648907532, 9.512063441817205, 18.932567105417434 ], [ 3.203446153155315, 2.696744575605137, 4.9517247366905615 ], [ 3.4349193993349423, 2.4556971480446714, 15.541908463427124 ], [ 3.1294345310312948, 0.41397420483447805, 5.93193748345802 ], [ 3.0840561312681842, 0.059402114126056504, 16.082282200909166 ], [ 3.4008405675467173, 2.563765957841083, 0.7213620742119923 ], [ 3.3256484733921647, 2.317782226746684, 11.450776493029064 ], [ 3.851700393245697, 5.136392940887247, 6.136535946422746 ], [ 3.6486223260618935, 5.112140592513747, 16.830375214872166 ], [ 4.174821164410319, 8.900988082001273, 20.96100862077902 ], [ 4.344960612281043, 8.975715339594151, 10.63246183849712 ], [ 4.432465850147715, 6.999075515942493, 7.7574488916973845 ], [ 4.427338692368024, 7.18114041257271, 18.079310500736806 ], [ 4.769464969556373, 8.27455256230381, 4.975748238502305 ], [ 4.892991555105203, 8.406622181796546, 15.553435145717208 ], [ 4.895544408383822, 3.4262116502202304, 2.5662375685487007 ], [ 5.080819863435088, 3.114847320902641, 13.130899017075118 ], [ 5.20585168146424, 4.9118122236902, 18.833288977064395 ], [ 4.8523621824436045, 4.593095307704223, 8.397296145963844 ], [ 5.3157920924002475, 1.1338299065848343, 1.6250374243301295 ], [ 5.3610961560312616, 0.8961234278802498, 11.99160018848154 ], [ 5.153717307848981, 6.091622171874443, 3.707697103684618 ], [ 5.098016063434153, 6.404078689947341, 14.013864611123243 ], [ 5.685764874609367, 9.785695178200946, 7.309147772441737 ], [ 5.2639741800597575, 10.14398687651054, 17.90680819698251 ], [ 5.366512904349884, 8.311821886699043, 2.5667061535955984 ], [ 5.5940522336841285, 8.748866618245524, 13.183928491715935 ], [ 5.795774916124932, 3.2158004946675782, 0.2492001161713684 ], [ 5.609749691449881, 3.0524234973743862, 10.700122317759433 ], [ 6.054447456640401, 1.7249861445179555, 7.999936971715902 ], [ 6.023476474290317, 1.961349940573043, 18.638231824327228 ], [ 6.211136323863607, 3.6037910142796585, 5.028442633774688 ], [ 6.35660836813937, 3.7034438214856475, 15.633208841078195 ], [ 6.864255985344445, 10.37062809818444, 19.872833804969726 ], [ 6.825317506294123, 10.306356915430891, 9.51354666709664 ], [ 7.099316653797824, 7.55226250424814, 4.31194309526532 ], [ 7.186617662719867, 7.664488370781294, 14.83032454325379 ], [ 7.355981777424741, 5.437304966352652, 10.135737050581294 ], [ 7.466067433325575, 5.344372832713402, 20.560749046055957 ], [ 7.091511059831287, 7.731121706384572, 0.2168923229184816 ], [ 7.017659320045089, 7.798713696309295, 10.821075315344489 ], [ 7.606269092630728, 4.506008696477038, 6.973383745774291 ], [ 7.681579158566446, 4.3770211867792685, 17.693259914163164 ], [ 7.792290106903102, 10.285348581253633, 2.193740160800921 ], [ 7.957591900991008, 10.18225946281045, 12.197634480731482 ], [ 7.997729631774438, 0.2405024490280363, 7.317820086410871 ], [ 7.616903291636496, 0.31923350177984866, 17.499869296956124 ], [ 8.140755601530623, 6.101345912648949, 1.897618000950738 ], [ 8.028065812931741, 6.15575733039998, 12.455074125224213 ], [ 8.471042855420963, 2.5886948431288612, 5.548488497792618 ], [ 8.714620155164916, 2.838656262321597, 15.944995663061423 ], [ 8.357426538463184, 4.900087062867532, 4.588220591099026 ], [ 8.352824267749392, 5.242850813152801, 15.428611052088216 ], [ 8.694560319324859, 2.627460131657053, 9.76712718260511 ], [ 8.49272309707174, 2.794930965787581, 19.99286098975036 ], [ 8.757972166728104, 0.1579342406225704, 14.555855623188197 ], [ 8.98325782860279, 0.1144418860118518, 4.378607364998462 ], [ 9.437307386044575, 6.906902656136123, 20.850042966070447 ], [ 9.373432322779001, 6.960798397126859, 10.440125112378086 ], [ 9.587341047552796, 8.567771363871067, 13.289613160419051 ], [ 9.497539231875203, 8.541400353233563, 2.94957872908018 ], [ 9.774586288491216, 7.365058085865332, 5.515975496212639 ], [ 10.191049346504446, 7.384227195473362, 15.719586681103033 ], [ 10.250395806802125, 1.8675690546435644, 7.8953785978849655 ], [ 10.268713000808633, 1.7532054351191546, 18.50604854656818 ], [ 10.251165177946804, 0.3213474118687207, 2.183913400130352 ], [ 10.30335785535306, 0.40672744086249174, 12.564263749920316 ], [ 0.07290371096925291, 4.141884438230199, 8.913855551736319 ], [ 10.555929695772733, 4.1354035708620005, 19.29189084346759 ], [ 0.29988196085707236, 8.079184556703211, 6.489818634065199 ], [ 0.4640801866426871, 7.96273502231049, 16.96402072451738 ], [ 1.3129112171496873, 4.92761848155722, 2.5701338124854347 ], [ 1.2367313457346192, 4.754819645247935, 12.922162969972625 ], [ 2.421143534206516, 1.3434805259028961, 4.935961070973556 ], [ 2.4795803330742436, 1.2788230183955283, 15.322220117181368 ], [ 2.8639512848549313, 9.170333854598272, 10.18772469157737 ], [ 2.7529155382665342, 9.199679591655741, 20.46852630970323 ], [ 4.002445967104489, 5.680466625794419, 18.207663364037 ], [ 3.91592426042031, 5.549928141130803, 7.642354674000339 ], [ 4.833536885772516, 2.548377474487533, 1.2802143100193044 ], [ 4.843499839854954, 2.353882524676391, 11.821464481454498 ], [ 5.592884095219275, 7.572132125247128, 3.8903040441638246 ], [ 5.698074644213828, 7.768276799475387, 14.382837631950526 ], [ 6.612196694438837, 0.29395244224978234, 8.040937902847222 ], [ 6.470252737046134, 0.462793523073798, 18.5090718597572 ], [ 7.643134792188733, 3.9093995680647255, 5.558117641672696 ], [ 7.753347633415364, 4.010592614803222, 16.178848688944484 ], [ 8.047014246967723, 6.548962016121841, 0.3993011763804726 ], [ 7.978626387725792, 6.579193422837052, 10.950146409556849 ], [ 9.144324469871883, 10.056699376571533, 13.186832296666454 ], [ 9.128935719350578, 10.058773381140536, 2.913472156973213 ], [ 10.129543276187553, 2.697270820876061, 9.212655634397168 ], [ 10.020941262816406, 2.7407046652730758, 19.65888353174676 ], [ 0.8392799737741911, 6.144061021346707, 9.5861809944372 ], [ 0.889569655907115, 6.074810206841271, 20.096812693624763 ], [ 1.5365703820049528, 1.5863458146147198, 1.6051108611057232 ], [ 3.6655976542271023, 8.902027276269962, 6.813016065198686 ], [ 4.370395599961337, 4.384458655914114, 14.84248212478746 ], [ 6.090673305087344, 9.618528778092491, 0.8720481737774859 ], [ 6.806669903410677, 3.643446778879791, 8.932884701205785 ], [ 9.57296919883304, 0.8532456150633909, 16.570163844401073 ] ]

[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"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"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y" ]

2014-02-28 17:56:35

[ 0.05263157894736842, 0.10526315789473684, 0.631578947368421, 0.15789473684210525, 0.05263157894736842 ]

[ [ 0.10047363, 0.00452673, -0.010796 ], [ 0.00449044, 0.10786128, -0.00316988 ], [ -0.01078187, -0.00318548, 0.09106553 ] ]

-1,175.868822

[]

[ [ 0.0020095, -0.00356313, -0.00139392 ], [ 0.00390763, 0.00564528, -0.00063246 ], [ 0.00041255, -0.00312767, -0.00366035 ], [ 0.00421284, -0.00181848, 0.00047848 ], [ -0.00132241, 0.00378768, 0.00015197 ], [ 0.00368556, -0.00378184, -0.00404767 ], [ -0.00414761, 0.00430856, 0.0064674 ], [ -0.00235017, 0.00358214, -0.00262173 ], [ 0.00352232, 0.00192441, -0.00800774 ], [ 0.00420215, 0.01418073, -0.0145322 ], [ -0.01313193, -0.00974533, 0.000211 ], [ -0.00071442, -0.00425077, -0.00115146 ], [ -0.02444265, -0.01596119, 0.00068075 ], [ -0.00620544, -0.01322186, 0.00629966 ], [ 0.00296122, 0.00165219, -0.00007697 ], [ 0.00545348, 0.00629736, -0.00672872 ], [ -0.00334094, -0.00876754, -0.00711761 ], [ 0.00359742, 0.00085037, 0.00227723 ], [ -0.0005517, -0.00564046, -0.00210661 ], [ 0.01311294, -0.00127335, 0.00788761 ], [ -0.00669944, 0.00373913, -0.00299185 ], [ 0.00692007, -0.00206316, -0.01920728 ], [ 0.00142856, -0.00107453, -0.00196628 ], [ 0.00445622, 0.00876458, 0.00369042 ], [ 0.00337098, 0.00384299, -0.00853849 ], [ -0.00926057, -0.01062914, -0.00244172 ], [ -0.00095934, 0.00246362, 0.01764861 ], [ 0.00255425, -0.00137375, -0.01158367 ], [ -0.00327141, 0.01527277, 0.00803957 ], [ 0.01033255, -0.01164075, -0.01367566 ], [ -0.00047211, -0.0066221, -0.00370082 ], [ -0.01729084, 0.01212664, 0.02584756 ], [ 0.00074119, 0.0054598, 0.00414174 ], [ -0.00002128, 0.00089681, -0.01092201 ], [ -0.00025578, 0.00147216, -0.00316554 ], [ 0.00916425, 0.01504721, 0.01848844 ], [ -0.01218567, 0.01556315, 0.01094262 ], [ 0.02031973, 0.0012901, 0.00673091 ], [ -0.00474114, -0.01020066, 0.00253303 ], [ 0.00378888, 0.00479839, -0.00293132 ], [ -0.01027456, 0.01820212, -0.00817873 ], [ 0.00238852, -0.00525313, -0.00007871 ], [ 0.00606271, -0.00149311, 0.00026423 ], [ -0.02669641, 0.01048971, -0.00421062 ], [ -0.00105268, -0.00818041, 0.0038853 ], [ -0.0086848, 0.00607523, 0.00695393 ], [ -0.00381807, 0.00176203, -0.01654229 ], [ 0.01144831, 0.02930662, 0.01544197 ], [ -0.00126791, 0.00477349, 0.00454777 ], [ -0.00395125, -0.01152973, 0.01329647 ], [ 0.00487541, -0.00445431, -0.00068056 ], [ -0.00281332, 0.00050911, -0.00511106 ], [ -0.00018371, -0.0058434, -0.0038217 ], [ 0.01189724, -0.0039437, -0.00205086 ], [ -0.00461215, -0.00183217, 0.00412559 ], [ 0.00165482, 0.00467661, 0.00006006 ], [ -0.008298, 0.004937, -0.01129136 ], [ 0.0056491, -0.00936997, -0.00146842 ], [ 0.01276825, -0.00625382, 0.00363827 ], [ -0.00191062, -0.00411256, 0.01311867 ], [ -0.01135736, -0.0018958, 0.00539977 ], [ 0.00178118, -0.00263152, 0.00442082 ], [ -0.00109284, -0.0089186, 0.00444967 ], [ 0.01186896, 0.00679577, -0.00946591 ], [ -0.01176298, -0.0105068, -0.00627177 ], [ 0.00965229, 0.01321579, -0.00082817 ], [ -0.01197199, -0.00537087, -0.00198683 ], [ -0.00335094, 0.00579924, -0.00337383 ], [ 0.00486927, 0.01381614, 0.00807386 ], [ -0.01634429, -0.00387868, 0.01357566 ], [ -0.00395585, -0.00114049, -0.01717031 ], [ 0.00861705, 0.0013527, 0.00920388 ], [ 0.00100461, -0.00258383, -0.01296891 ], [ -0.00549824, 0.00641281, 0.00742306 ], [ 0.00182798, -0.00494544, -0.00891092 ], [ -0.00135272, 0.00569779, 0.00360433 ], [ -0.00568959, 0.00474346, -0.00200701 ], [ 0.00728342, -0.00050066, 0.00088313 ], [ -0.00359615, 0.01241907, 0.00215304 ], [ 0.00402093, -0.00692511, 0.00420595 ], [ -0.0026808, -0.00842211, -0.00046809 ], [ -0.00633759, 0.00188976, 0.0125028 ], [ 0.00136039, -0.00917322, -0.01091529 ], [ 0.01799458, -0.00591873, -0.00813199 ], [ 0.01357777, -0.00537822, -0.00976137 ], [ -0.00222107, -0.01045566, -0.00693219 ], [ -0.00783598, 0.00349353, -0.00316209 ], [ 0.00318425, -0.00361043, 0.00025222 ], [ 0.0026841, -0.00483961, -0.00472912 ], [ 0.01047011, -0.00528273, 0.00479581 ], [ -0.01744959, -0.00724471, 0.00067477 ], [ -0.0014323, -0.00750819, 0.0029696 ], [ -0.02045932, 0.00492473, -0.00295189 ], [ -0.00493735, 0.00906262, -0.00141919 ], [ -0.00170442, -0.00678951, -0.01130562 ], [ 0.00592617, -0.00355977, 0.00094683 ], [ -0.00155215, -0.00367139, -0.00234266 ], [ -0.00789169, 0.02141375, -0.01417571 ], [ 0.01522634, 0.00833155, -0.00359997 ], [ -0.00295347, -0.00904162, -0.00153579 ], [ 0.00335067, 0.0093699, 0.00832319 ], [ 0.02094061, 0.00549713, 0.01730155 ], [ -0.00766914, 0.0042918, 0.00300241 ], [ 0.00963663, -0.00003177, 0.00183777 ], [ -0.0011923, -0.00769028, 0.0006974 ], [ 0.00142669, 0.00562376, -0.01286201 ], [ 0.01178045, 0.00614511, 0.00018501 ], [ -0.01375619, 0.01281742, -0.00559391 ], [ -0.0103441, 0.01496512, -0.01559751 ], [ -0.00281791, -0.00343679, 0.00715799 ], [ 0.00138024, -0.00100398, 0.0004501 ], [ 0.00184052, 0.00523293, 0.01129619 ], [ -0.0104831, -0.0010748, 0.01342257 ], [ 0.01425485, -0.00802253, -0.01013664 ], [ -0.00118574, 0.00288058, 0.00038347 ], [ 0.00855761, -0.03227782, 0.02608469 ], [ -0.00340456, 0.00051482, 0.00216252 ], [ 0.00388099, -0.00854742, -0.0068696 ], [ -0.006021, -0.0056224, 0.01130941 ], [ 0.0199842, -0.01797326, -0.00827783 ], [ -0.00614209, -0.00026416, 0.00903402 ], [ 0.00666076, -0.01120025, -0.00476655 ], [ -0.00332333, 0.00852678, 0.00709725 ], [ 0.00529327, -0.00200469, -0.00373764 ], [ -0.00146148, -0.00328156, -0.00020049 ], [ 0.00950329, 0.00881754, 0.00504087 ], [ 0.00274908, -0.00856661, 0.00465085 ], [ -0.01173485, 0.00515827, -0.00972472 ], [ 0.0049702, 0.01129716, 0.00855791 ], [ -0.00654128, -0.0037594, 0.00671922 ], [ -0.00395919, 0.00721326, -0.00954731 ], [ 0.00498934, -0.0000324, 0.00271723 ], [ -0.00787925, -0.00159958, -0.00635383 ], [ 0.00441781, 0.00496908, 0.00248135 ], [ -0.00089913, -0.00874351, -0.00520844 ], [ 0.00044722, 0.00752297, -0.00117279 ], [ -0.00582928, 0.00260301, -0.00174048 ], [ 0.00676484, 0.00385992, 0.00247865 ], [ 0.00463211, 0.00242101, -0.00380236 ], [ 0.00331251, -0.0036669, 0.00061373 ], [ 0.00713906, -0.00368359, -0.00593312 ], [ -0.00136001, 0.00376387, -0.00178845 ], [ -0.00241309, -0.0003329, 0.00170934 ], [ 0.00319231, -0.00568656, 0.00712788 ], [ 0.00051453, -0.00085103, 0.00306842 ], [ -0.00446813, -0.00127111, -0.00148064 ], [ -0.00021088, 0.00287797, 0.00651558 ], [ -0.00275572, -0.00722365, -0.00235254 ], [ 0.00653579, 0.00196852, 0.00739655 ], [ -0.00596086, -0.00095789, -0.0094933 ], [ -0.00418633, -0.00598214, -0.00136521 ], [ 0.0079523, 0.00060008, 0.00684885 ] ]

null

0.849505

pbe

true

58ca58f7f391c3304667f79781ed1707_1_K16Y8Hf8P24O96

[ "Cd", "I" ]

6

A2B

Cd2I

Cd2 I1

2

[ 1, 1, 1 ]

3

[ [ 7.600019, 0, 0 ], [ 0, 7.600019, 0 ], [ 0, 0, 4.834277 ] ]

oqmd-4152471

[ [ 2.242899999999997, 2.242899999999997, 0 ], [ 5.357110000000001, 5.357110000000001, 0 ], [ 6.042900000000004, 1.5571100000000015, 2.4171300000000007 ], [ 1.5571100000000015, 6.042900000000004, 2.4171300000000007 ], [ 0, 0, 0 ], [ 3.8, 3.8, 2.4171300000000007 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}]

[ "Cd", "Cd", "Cd", "Cd", "I", "I" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 10.42866, 0, 0 ], [ 0, 10.42866, 0 ], [ 0, 0, 10.39437 ] ]

-5.08483

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0.033019, 0.033019, 0 ], [ -0.033019, -0.033019, 0 ], [ 0.033019, -0.033019, 0 ], [ -0.033019, 0.033019, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

41e44d5d6592c24503e90609e740f269_136_Cd4I2

[ "Ac", "Hg", "Sn" ]

8

A4B3C

Ac4Hg3Sn

Ac4 Sn1 Hg3

3

[ 1, 1, 1 ]

3

[ [ 5.48956208, -0.00306092, -1.47764056 ], [ -0.39712629, 5.48089387, -1.45576366 ], [ -0.45579264, -0.52711684, 9.19366371 ] ]

agm005937773

[ [ 1.5710028571477497, 1.6623983709047614, 5.804972933792635 ], [ 3.06564029285225, 3.2883177390952385, 0.45528655620736475 ], [ 0.5199992588812586, 0.5485685269835646, 1.9221534248066188 ], [ 4.116643891118741, 4.402147583016435, 4.33810606519338 ], [ 2.74478104, -0.00153046, -0.73882028 ], [ -0.198563145, 2.740446935, -0.72788183 ], [ 3.8078837186808143, 1.1248801298033173, 3.190212870442989 ], [ 0.8287594313191846, 3.8258359801966826, 3.070046619557011 ] ]

[{"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": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Ac", "Ac", "Ac", "Ac", "Sn", "Hg", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.5, 0.375, 0.125 ]

[ [ 2.304556, -0.05501638, -0.05360149 ], [ -0.05501644, 2.3308415, -0.01493592 ], [ -0.05360149, -0.01493601, 2.2745252 ] ]

-25.461536

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00119991, 0.00089091, 0.00118872 ], [ -0.00119991, -0.00089091, -0.00118872 ], [ -0.00262682, -0.00078511, -0.00116753 ], [ 0.00262682, 0.00078511, 0.00116753 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00148902, 0.00000749, -0.00316287 ], [ -0.00148902, -0.00000749, 0.00316287 ] ]

0.002677

10.487454

pbe

true

ab8d7f5bdb25b21a465353455415d8c4_12_Ac4Sn1Hg3

[ "Cr", "Fe", "V" ]

8

A2BC

Cr2FeV

V2 Cr4 Fe2

3

[ 1, 1, 1 ]

3

[ [ 6.4701293, 0, 0 ], [ 0, 6.4701293, 0 ], [ 3.23506465, 3.23506465, 2.37805181 ] ]

agm002901126

[ [ 4.981728850790088, 1.617532325, 0.5945129525 ], [ 1.4884004492099119, 4.852596974999999, 0.5945129525 ], [ 4.852596975, 4.723465099209912, 1.7835388575 ], [ 8.087661625, 8.216793500790088, 1.7835388575 ], [ 0, 0, 0 ], [ 6.4701293, 3.23506465, 1.189025905 ], [ 3.23506465, 3.23506465, 0 ], [ 3.23506465, 6.4701293, 1.189025905 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Cr", "Cr", "Cr", "Cr", "Fe", "Fe", "V", "V" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 13.126505, 0, 0 ], [ 0, 13.126505, 0 ], [ 0, 0, 13.054364 ] ]

-69.067894

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00464739, 0, 0 ], [ -0.00464739, 0, 0 ], [ 0, -0.00464739, 0 ], [ 0, 0.00464739, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.00013

11.319574

pbe

true

c101b91d0634a330a0b7d5043b7cee76_122_V2Cr4Fe2

[ "Ag", "La", "Nd", "Sm" ]

20

A5B2C2D

Ag5La2Nd2Sm

La4 Nd4 Sm2 Ag10

4

[ 1, 1, 1 ]

3

[ [ 4.36541576, 0, 0 ], [ 0, 11.13720631, 0 ], [ 0, 0, 11.13720631 ] ]

agm005139955

[ [ 0, 7.490396708981369, 1.9217935539813693 ], [ 0, 3.64680960101863, 9.215412756018631 ], [ 0, 1.9217935539813693, 3.64680960101863 ], [ 0, 9.215412756018631, 7.490396708981369 ], [ 0, 1.4377582054497653, 7.006361360449765 ], [ 0, 9.699448104550234, 4.130844949550235 ], [ 0, 7.006361360449765, 9.699448104550234 ], [ 0, 4.130844949550235, 1.4377582054497653 ], [ 0, 0, 0 ], [ 0, 5.568603155, 5.568603155 ], [ 2.18270788, 2.077162927864898, 0.6820418461920214 ], [ 2.18270788, 9.060043382135103, 10.455164463807979 ], [ 2.18270788, 0.6820418461920214, 9.060043382135103 ], [ 2.18270788, 7.645766082864898, 4.886561308807979 ], [ 2.18270788, 10.455164463807979, 2.077162927864898 ], [ 2.18270788, 3.4914402271351017, 6.250645001192021 ], [ 2.18270788, 6.250645001192021, 7.645766082864898 ], [ 2.18270788, 4.886561308807979, 3.4914402271351017 ], [ 2.18270788, 5.568603155, 0 ], [ 2.18270788, 0, 5.568603155 ] ]

[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]

[ "La", "La", "La", "La", "Nd", "Nd", "Nd", "Nd", "Sm", "Sm", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.5, 0.2, 0.2, 0.1 ]

[ [ 2.4184065, 0, 0 ], [ 0, 2.092958, 0 ], [ 0, 0, 2.092958 ] ]

-79.072275

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.0024161, 0.0024161 ], [ 0, -0.0024161, -0.0024161 ], [ 0, 0.0024161, -0.0024161 ], [ 0, -0.0024161, 0.0024161 ], [ 0, 0.00348418, 0.00348418 ], [ 0, -0.00348418, -0.00348418 ], [ 0, 0.00348418, -0.00348418 ], [ 0, -0.00348418, 0.00348418 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00485136, -0.00134012 ], [ 0, 0.00485136, 0.00134012 ], [ 0, -0.00134012, 0.00485136 ], [ 0, -0.00485136, 0.00134012 ], [ 0, 0.00134012, -0.00485136 ], [ 0, 0.00485136, -0.00134012 ], [ 0, -0.00134012, -0.00485136 ], [ 0, 0.00134012, 0.00485136 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000087

15.982975

pbe

true

5f0bb4251cbf6c96e71b41b1cdd7a807_127_La4Nd4Sm2Ag10

[ "Dy", "Tl", "Tm" ]

4

A2BC

DyTlTm2

Dy1 Tm2 Tl1

3

[ 1, 1, 1 ]

3

[ [ 3.55199887, 0.00014721, -0.0002659 ], [ 1.77612692, 3.07604766, -0.0002659 ], [ 1.77524131, 1.02493605, 10.84467426 ] ]

agm005123151

[ [ 3.5519036036153477, 2.0506925080141056, 5.424449592407246 ], [ 1.7750957944336923, 1.0248520369849408, 8.251336705973845 ], [ 1.7759522552086269, 1.0253465157990966, 2.5882015025097984 ], [ 3.552097168219765, 2.050804263503858, 0.0022150444401683998 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Dy", "Tm", "Tm", "Tl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.2127343, 0.01459769, -0.01278914 ], [ 0.01459769, 1.1958784, -0.00738382 ], [ -0.01278904, -0.00738376, 1.3638539 ] ]

-16.342467

[ 0.127, 0.09, 0.029, -0.002 ]

[ [ 0.00032815, 0.00018946, -0.00132615 ], [ -0.00014951, -0.00008632, -0.00037245 ], [ 0.00020287, 0.00011713, -0.00149322 ], [ -0.00038151, -0.00022026, 0.00319181 ] ]

0.305888

4.759339

pbe

true

eadb325ad85fc3863c0c0e54c7e6b34d_160_Dy1Tm2Tl1

[ "Er", "W", "Zn" ]

4

A2BC

Er2WZn

Er2 Zn1 W1

3

[ 1, 1, 1 ]

3

[ [ 3.08529555, 0, 0 ], [ 1.54264777, 2.67194432, 0 ], [ 1.54264777, 0.89064811, 10.7220684 ] ]

agm002005066

[ [ 3.085295545, 1.781296215, 5.3610342 ], [ 0, 0, 0 ], [ 1.5426493135339663, 0.8906489997619139, 7.8715225620644285 ], [ 4.627941776466034, 2.6719434302380862, 2.850545837935572 ] ]

[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Zn", "W", "Er", "Er" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.643027, 0, 0 ], [ 0, 1.643027, 0 ], [ 0, 0, 1.6239972 ] ]

-20.621689

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00341732 ], [ 0, 0, -0.00341732 ] ]

0.000003

5.220382

pbe

true

933b258105c4fdf67850360bbc54317d_166_Er2Zn1W1

[ "B", "Ta", "Zr" ]

12

ABC

BTaZr

Zr4 Ta4 B4

3

[ 1, 1, 1 ]

3

[ [ 5.61051725, 0, 0 ], [ -2.80525862, 5.32227358, 0 ], [ 0, 0, 6.37076487 ] ]

agm001024446

[ [ 2.8052614310647637, 0.8580986731924672, 3.488331162032515 ], [ 2.8052558239352363, 4.464174906807533, 0.3029487270325152 ], [ -0.0000028010647642973037, 4.464174906807533, 2.8824337079674853 ], [ 0.0000028060647642114052, 0.8580986731924672, 6.0678161429674855 ], [ 1.4026265077864306, 0.580186897456738, 1.5926912175 ], [ -1.4026265027864304, 4.7420866825432615, 4.7780736525 ], [ 1.4026321222135694, 4.7420866825432615, 4.7780736525 ], [ 4.207885132786431, 0.580186897456738, 1.5926912175 ], [ 2.8052585999730146, 3.2206149870706366, 2.490731243517403 ], [ 2.805258655026986, 2.101658592929363, 5.676113678517403 ], [ 3.002698565244447e-8, 2.101658592929363, 3.8800336264825974 ], [ -2.5026985305064082e-8, 3.2206149870706366, 0.6946511914825971 ] ]

[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]

[ "B", "B", "B", "B", "Ta", "Ta", "Ta", "Ta", "Zr", "Zr", "Zr", "Zr" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.6147756, 0, 0 ], [ 0, 0.92264265, 0 ], [ 0, 0, 0.76653975 ] ]

-112.524817

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.00160399, 0.00225674 ], [ 0, -0.00160399, 0.00225674 ], [ 0, -0.00160399, -0.00225674 ], [ 0, 0.00160399, -0.00225674 ], [ 0, 0.00076937, 0 ], [ 0, -0.00076937, 0 ], [ 0, -0.00076937, 0 ], [ 0, 0.00076937, 0 ], [ 0, -0.00132216, -0.00137928 ], [ 0, 0.00132216, -0.00137928 ], [ 0, 0.00132216, 0.00137928 ], [ 0, -0.00132216, 0.00137928 ] ]

-0.000162

12.439429

pbe

true

7781b6e74d19f696f3cb495d61291da0_64_Zr4Ta4B4

[ "Be", "O", "Sc" ]

8

A2BC

Be2OSc

Sc2 Be4 O2

3

[ 1, 1, 1 ]

3

[ [ 5.35215133, 0, 0 ], [ 0, 5.35215133, 0 ], [ 2.67607566, 2.67607566, 3.73151479 ] ]

agm002802982

[ [ 0, 0, 0 ], [ 5.3521513275000006, 2.6760756624999997, 1.865757395 ], [ 2.3726931402869873, 1.3380378312499999, 0.9328786975 ], [ 2.979458187213013, 4.014113496249999, 0.9328786975 ], [ 4.01411349375, 5.655533849713012, 2.7986360925 ], [ 6.69018915875, 5.048768802786988, 2.7986360925 ], [ 2.676075665, 2.676075665, 0 ], [ 2.6760756624999997, 5.3521513275000006, 1.865757395 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]

[ "Sc", "Sc", "Be", "Be", "Be", "Be", "O", "O" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.737457, 0, 0 ], [ 0, 0.737457, 0 ], [ 0, 0, -0.01425911 ] ]

-41.872857

[ -0.001, 0.001, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00116962, 0, 0 ], [ 0.00116962, 0, 0 ], [ 0, 0.00116962, 0 ], [ 0, -0.00116962, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

1.993028

pbe

true

d02894e0ad293d4b23865d362fc0f764_122_Sc2Be4O2

[ "Al", "I", "N", "Te" ]

5

A2BCD

AlI2NTe

Al1 Te1 I2 N1

4

[ 1, 1, 1 ]

3

[ [ 5.08623811, 0, 0 ], [ 0, 5.08623811, 0 ], [ 0, 0, 4.85951205 ] ]

agm001715546

[ [ 0, 2.543119055, 0 ], [ 2.543119055, 0, 0 ], [ 0, 0, 2.429756025 ], [ 2.543119055, 2.543119055, 2.429756025 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]

[ "I", "I", "Te", "Al", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.35696197, 0, 0 ], [ 0, 0.35696197, 0 ], [ 0, 0, 0.09549488 ] ]

-13.973714

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000001

4.168028

pbe

true

a50968edb5c9cefe849aec27896733ae_123_Al1Te1I2N1

[ "B", "Cr", "Ga", "Pt" ]

5

A2BCD

B2CrGaPt

Cr1 Ga1 B2 Pt1

4

[ 1, 1, 1 ]

3

[ [ 3.93644206, 0, 0 ], [ 0, 4.56775343, 0 ], [ 0, 0, 3.93644206 ] ]

agm001429759

[ [ 0, 2.283876715, 0 ], [ 0, 0, 1.96822103 ], [ 1.96822103, 0, 0 ], [ 0, 0, 0 ], [ 1.96822103, 2.283876715, 1.96822103 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"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"]}]

[ "Cr", "B", "B", "Ga", "Pt" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 4.1440043, 0, 0 ], [ 0, 2.6994648, 0 ], [ 0, 0, 4.1440043 ] ]

-23.111259

[ -0.198, 0.015, 0.008, 0.015, 0.048 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.109843

8.223176

pbe

true

04c2be8cd0e066bcb79d16e567d68c85_123_Cr1Ga1B2Pt1

[ "Ba", "Mo", "N", "Pa" ]

15

A8B3C3D

Ba3MoN8Pa3

Ba3 Pa3 Mo1 N8

4

[ 1, 1, 1 ]

3

[ [ 7.00021228, 0.00129646, -0.00065543 ], [ -3.49901319, 6.06364656, -0.01867186 ], [ 0.00018361, -4.02257768, 6.41188588 ] ]

agm004702491

[ [ 0, 0, 0 ], [ -1.749506595, 3.03182328, -0.00933593 ], [ 1.7505995450000003, 3.0324715099999997, -0.009663644999999998 ], [ 3.500197945, -2.0106406100000003, 3.205615225 ], [ 1.7506913500000003, 1.0211826699999995, 3.196279295 ], [ -1.7494147899999999, 1.0205344399999996, 3.1966070099999997 ], [ 0.000091805, -2.01128884, 3.20594294 ], [ 0.0007329493460810296, 2.027626923720295, 2.0491363349838534 ], [ 3.500649750653919, 0.014738416279704132, 4.343422255016146 ], [ 3.501548328900389, 2.1161916033596087, 2.150510807407349 ], [ -0.0001656289003884954, -0.07382626335960923, 4.242047782592651 ], [ 5.327629654333903, -1.0473053030703279, 2.160050057075122 ], [ -1.8262469543339024, 3.0896706430703276, 4.232508532924878 ], [ 1.6754239887961286, -1.0473950647351458, 2.1606446107145896 ], [ 1.8259587112038724, 3.0897604047351446, 4.231913979285411 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]

[ "Ba", "Ba", "Ba", "Pa", "Pa", "Pa", "Mo", "N", "N", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.06666666666666667, 0.5333333333333333, 0.2 ]

[ [ 0.44120866, -0.00927853, 0.00057824 ], [ -0.0092784, 0.4556249, -0.00761782 ], [ 0.00057822, -0.00761778, 0.37430885 ] ]

-127.566901

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00062272, -0.00043536, -0.00051075 ], [ -0.00062272, 0.00043536, 0.00051075 ], [ -0.00041118, -0.00094971, -0.00256356 ], [ 0.00041118, 0.00094971, 0.00256356 ], [ 0.00029928, -0.00105639, -0.00125521 ], [ -0.00029928, 0.00105639, 0.00125521 ], [ -0.00153644, -0.00108498, -0.00245846 ], [ 0.00153644, 0.00108498, 0.00245846 ] ]

0.000211

6.63527

pbe

true

b02958e985b1f7536064f9ae6683f5de_166_Ba3Pa3Mo1N8

[ "Pm", "Pr", "Sm", "Zn" ]

4

ABCD

PmPrSmZn

Pm1 Pr1 Sm1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 3.6675561, 0, 0 ], [ 0, 3.6675561, 0 ], [ 0, 0, 8.84490962 ] ]

agm005195107

[ [ 1.83377805, 1.83377805, 3.2443419483686498 ], [ 0, 0, 0.617290222589129 ], [ 1.83377805, 1.83377805, 6.855287887565252 ], [ 0, 0, 5.0685902287400655 ] ]

[{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Pm", "Pr", "Sm", "Zn" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.9102361, 0, 0 ], [ 0, 0.9102361, 0 ], [ 0, 0, 0.93803793 ] ]

-16.145741

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00037665 ], [ 0, 0, -0.00080052 ], [ 0, 0, 0.00009044 ], [ 0, 0, 0.00108673 ] ]

-0.000143

4.267341

pbe

true

f6c5ba0249cbb8185f5f258c99c4da81_99_Pm1Pr1Sm1Zn1

[ "Be", "La", "Pd", "Zn" ]

15

A9B3C2D

BeLa3Pd9Zn2

La3 Be1 Zn2 Pd9

4

[ 1, 1, 1 ]

3

[ [ 6.99513982, 0, 0 ], [ -3.49756991, 6.05796879, 0 ], [ 0, 0, 7.0054969 ] ]

agm004679247

[ [ -3.497569909436877e-8, 4.038645880193229, 4.6988739962029005 ], [ 0, 0, 0 ], [ 3.4975699449757, 2.0193229098067706, 2.3066229037971 ], [ 0, 0, 3.50274845 ], [ -3.497569909436877e-8, 4.038645880193229, 1.3860135328106329 ], [ 3.4975699449757, 2.0193229098067706, 5.619483367189367 ], [ 5.432785519131438, 0.9020256766012736, 4.6792770293397465 ], [ 3.497569875024301, 4.253917497377141, 4.6792770293397465 ], [ 1.5623542309171636, 0.9020256766012736, 4.6792770293397465 ], [ 1.9352156790828368, 5.155943113398727, 2.326219870660253 ], [ 3.4975699017350426e-8, 1.8040512926228596, 2.326219870660253 ], [ -1.935215609131438, 5.155943113398727, 2.326219870660253 ], [ 3.49756991, 0, 0 ], [ -1.748784955, 3.028984395, 0 ], [ 1.748784955, 3.028984395, 0 ] ]

[{"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "La", "La", "La", "Be", "Zn", "Zn", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.06666666666666667, 0.2, 0.6, 0.13333333333333333 ]

[ [ 3.861091, 0, 0 ], [ 0, 3.861091, 0 ], [ 0, 0, 3.7626882 ] ]

-76.180272

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.00250404 ], [ 0, 0, 0 ], [ 0, 0, -0.00250404 ], [ 0, 0, 0 ], [ 0, 0, -0.00362149 ], [ 0, 0, 0.00362149 ], [ 0.0042703, -0.00246546, -0.00123844 ], [ 0, 0.00493091, -0.00123844 ], [ -0.0042703, -0.00246546, -0.00123844 ], [ 0.0042703, 0.00246546, 0.00123844 ], [ 0, -0.00493091, 0.00123844 ], [ -0.0042703, 0.00246546, 0.00123844 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000217

5.448869

pbe

true

84b6cb03e8df02b516e8e737592cdd06_164_La3Be1Zn2Pd9

[ "Be", "N", "Nd", "P" ]

12

A6B3C2D

BeN6Nd3P2

Nd3 Be1 P2 N6

4

[ 1, 1, 1 ]

3

[ [ 5.45226685, 0, 0 ], [ -2.72613343, 4.7218016, 0 ], [ 0, 0, 6.13642283 ] ]

agm004667233

[ [ -3.059466780749035e-8, 3.147867749072672, 4.009108513881617 ], [ 2.7261334505946677, 1.573933850927328, 2.1273143161183827 ], [ 0, 0, 0 ], [ 0, 0, 3.068211415 ], [ 2.7261334505946677, 1.573933850927328, 4.930139925678762 ], [ -3.059466780749035e-8, 3.147867749072672, 1.2062829043212382 ], [ 1.3218824382190208, 3.9110537693490883, 1.8602994131458535 ], [ -1.7170207052668132e-9, 1.6214862176986242, 1.8602994131458535 ], [ -1.3218824465019905, 3.9110537693490883, 1.8602994131458535 ], [ 2.7261334217170203, 3.100315382301376, 4.276123416854146 ], [ 1.4042509817809787, 0.810747830650912, 4.276123416854146 ], [ 4.0480158665019905, 0.810747830650912, 4.276123416854146 ] ]

[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Nd", "Nd", "Nd", "Be", "P", "P", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.5, 0.25, 0.16666666666666666 ]

[ [ 0.85610634, 0, 0 ], [ 0, 0.85610634, 0 ], [ 0, 0, 0.8117855 ] ]

-89.55575

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.00301445 ], [ 0, 0, 0.00301445 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00477893 ], [ 0, 0, -0.00477893 ], [ 0.00153907, 0.00088858, 0.00391889 ], [ 0, -0.00177717, 0.00391889 ], [ -0.00153907, 0.00088858, 0.00391889 ], [ 0, 0.00177717, -0.00391889 ], [ -0.00153907, -0.00088858, -0.00391889 ], [ 0.00153907, -0.00088858, -0.00391889 ] ]

0.000064

3.52577

pbe

true

2da89a0bf1961f6188f3db275c2226cf_164_Nd3Be1P2N6

[ "Hg", "Ho", "Mg", "Pu" ]

8

A4B2CD

Hg4HoMg2Pu

Ho1 Pu1 Mg2 Hg4

4

[ 1, 1, 1 ]

3

[ [ 5.09507067, 0, 0 ], [ 2.54753533, 4.41246063, 0 ], [ 2.54753533, 1.47082021, 8.35416498 ] ]

agm004808661

[ [ 5.095070665000001, 2.94164042, 4.17708249 ], [ 0, 0, 0 ], [ 7.642606022973031, 4.412460644708203, 6.271445334866313 ], [ 2.5475353070269695, 1.4708201952917979, 2.082719645133687 ], [ 5.095070638296219, 2.941640405291798, 7.255828707998934 ], [ 7.642606024211276, 4.412460644708202, 3.168093678293435 ], [ 2.5475353057887244, 1.470820195291798, 5.186071301706566 ], [ 5.095070691703782, 2.941640434708202, 1.098336272001066 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]

[ "Ho", "Pu", "Mg", "Mg", "Hg", "Hg", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.5, 0.125, 0.25, 0.125 ]

[ [ 4.505814, 0, 0 ], [ 0, 4.505814, 0 ], [ 0, 0, 4.323173 ] ]

-25.936108

[ -0.075, 5.389, -0.001, -0.001, 0.018, 0.007, 0.007, 0.018 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00028025 ], [ 0, 0, -0.00028025 ], [ 0, 0, 0.00255163 ], [ 0, 0, 0.00046521 ], [ 0, 0, -0.00046521 ], [ 0, 0, -0.00255163 ] ]

5.604363

13.283353

pbe

true

62d28f9e6d890c9fdd3a03d8e418a619_166_Ho1Pu1Mg2Hg4

[ "Be", "Zr" ]

10

A3B2

Be2Zr3

Zr6 Be4

2

[ 1, 1, 1 ]

3

[ [ 0, 4.65956311, 6.65624679 ], [ 2.87210654, 0, 6.65624679 ], [ 2.87210654, 4.65956311, 0 ] ]

agm005508182

[ [ 3.3194884581488697, 4.109004416289401, 7.984045216851724 ], [ 3.3194884581488697, 5.21012185030623, 5.328448429710744 ], [ 4.755541699427805, 6.438785924693769, 8.656571758148276 ], [ 4.755541699427804, 7.539903358710599, 11.312168545289255 ], [ 0.4819275294487936, 4.65956311, 6.65624679 ], [ 1.9179807994487936, 2.329781555, 3.3281233950000004 ], [ 2.1837608858477986, 6.683551609971292, 7.303469209749559 ], [ 2.1837608858477986, 2.6355746100287076, 6.009024370250441 ], [ 3.6198141558477985, 4.353770054971291, 2.680900975250441 ], [ 3.6198141558477985, 4.965356165028707, 10.631592604749558 ] ]

[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]

[ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Be", "Be", "Be", "Be" ]

2023-11-16 06:57:59

[ 0.4, 0.6 ]

[ [ 0.23312455, 0, 0 ], [ 0, 0.10008916, 0 ], [ 0, 0, 0.4374905 ] ]

-65.109595

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00015661, 0.00052406, 0.00223 ], [ -0.00015661, -0.00052406, -0.00223 ], [ -0.00015661, 0.00052406, -0.00223 ], [ -0.00015661, -0.00052406, 0.00223 ], [ 0.0040767, 0, 0 ], [ 0.0040767, 0, 0 ], [ -0.00188174, 0.00134924, 0.00064723 ], [ -0.00188174, -0.00134924, -0.00064723 ], [ -0.00188174, 0.00134924, -0.00064723 ], [ -0.00188174, -0.00134924, 0.00064723 ] ]

-0.00002

6.261143

pbe

true

aa8069ed340e4156b0657b8c89b2b759_43_Zr6Be4

[ "Ac", "Rh", "Sr" ]

4

A2BC

AcRh2Sr

Sr1 Ac1 Rh2

3

[ 1, 1, 1 ]

3

[ [ 4.37560296, 0, -0.02879565 ], [ 1e-8, 4.4937722, 0 ], [ -2.14894313, 0, 5.53599805 ] ]

agm003630366

[ [ 1.0471090890442043, 4.4937722, 5.479098915708632 ], [ 1.0245082772681193, 2.2468861, 2.3728046693860274 ], [ -1.1458018075106235, 2.2468861, 4.506369789543307 ], [ -1.1576107693200688, 0, 3.203844998255107 ] ]

[{"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": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "Sr", "Ac", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.37527, 1e-8, 0.02234174 ], [ 1e-8, 4.762253, 0 ], [ 0.02234173, 0, 4.2411466 ] ]

-22.109277

[ 0, 0, 0, 0 ]

[ [ 0.00034736, 0, 0.00042244 ], [ 0.0004258, 0, 0.00325038 ], [ -0.00069437, 0, -0.01175943 ], [ -0.00007879, 0, 0.00808661 ] ]

-0.000072

4.25277

pbe

true

c58b58908df5566e6f1d00a030cd37c4_38_Sr1Ac1Rh2

[ "Cd", "Ce", "Hg" ]

12

A4BC

CdCeHg4

Ce2 Cd2 Hg8

3

[ 1, 1, 1 ]

3

[ [ 4.95235037, 0, 0 ], [ 0, 7.74780057, 0 ], [ -2.47617519, 0, 7.98700291 ] ]

agm003742989

[ [ 2.4761776579072268, 7.259767619309774, 5.220236733231091 ], [ -0.0000024779072278870926, 3.385867334309774, 2.7667661767689093 ], [ 2.4761727321622407, 5.7543808929575775, 2.275219261227761 ], [ 0.00000244783775893284, 1.8804806079575778, 5.711783648772239 ], [ 2.4761752048417898, 1.6175025141484725, 7.859149922607797 ], [ -2.4841790002890352e-8, 5.491402799148473, 0.1278529873922033 ], [ -2.9487622450963674e-8, 7.357126791184418, 7.549108207286602 ], [ 2.4761752094876224, 3.4832265061844168, 0.4378947027133981 ], [ 2.4761751571774777, 3.4191566117168417, 4.8892756994981115 ], [ 2.2822521636747514e-8, 7.293056896716842, 3.097727210501889 ], [ 2.476177659661522, 1.1933640477209169, 2.417924559751284 ], [ -0.000002479661523416282, 5.067264332720916, 5.5690783502487164 ] ]

[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}]

[ "Ce", "Ce", "Cd", "Cd", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 3.6774206, 0, 0 ], [ 0, 4.0378876, 0 ], [ 0, 0, 3.627499 ] ]

-18.117396

[ 0.898, 0.898, 0, 0, 0.005, 0.005, -0.004, -0.004, 0.002, 0.002, 0.001, 0.001 ]

[ [ 0, -0.00036262, -0.00152969 ], [ 0, -0.00036262, 0.00152969 ], [ 0, 0.00215275, -0.00007269 ], [ 0, 0.00215275, 0.00007269 ], [ 0, -0.00202562, 0.00199843 ], [ 0, -0.00202562, -0.00199843 ], [ 0, -0.00060245, 0.00023611 ], [ 0, -0.00060245, -0.00023611 ], [ 0, 0.00022508, 0.00035339 ], [ 0, 0.00022508, -0.00035339 ], [ 0, 0.00061287, 0.00196197 ], [ 0, 0.00061287, -0.00196197 ] ]

2.075896

19.363949

pbe

true

c607f9fcdf20e6e79ae6905fc537cd78_36_Ce2Cd2Hg8

[ "Al", "Ga", "Hg" ]

7

A4B2C

Al2Ga4Hg

Al2 Ga4 Hg1

3

[ 1, 1, 1 ]

3

[ [ 5.27034385, 0, 0 ], [ 0, 5.27034385, 0 ], [ 2.63517193, 2.63517193, 6.55454311 ] ]

agm001073181

[ [ 0, 0, 0 ], [ 5.270343852044853, 5.270343852044853, 2.6806159527860145 ], [ 2.635171927955146, 2.635171927955146, 3.873927157213985 ], [ 0, 2.635171925, 0 ], [ 2.635171925, 0, 0 ], [ 5.270343827660953, 5.270343827660953, 5.260246911966864 ], [ 2.635171952339047, 2.635171952339047, 1.2942961980331362 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]

[ "Hg", "Ga", "Ga", "Ga", "Ga", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ 2.1633544, 0, 0 ], [ 0, 2.1633544, 0 ], [ 0, 0, 2.3641052 ] ]

-16.782598

[ 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00227552 ], [ 0, 0, -0.00227552 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00166668 ], [ 0, 0, -0.00166668 ] ]

0

2.826208

pbe

true

f5136ca3e172410b37724053bed14d97_139_Al2Ga4Hg1

[ "Ni", "Pa", "Zn" ]

3

ABC

NiPaZn

Pa1 Zn1 Ni1

3

[ 1, 1, 1 ]

3

[ [ 4.37614236, 0, 0 ], [ 2.18807118, 3.78985045, 0 ], [ 2.18807118, 1.26328348, 3.57310527 ] ]

agm001238256

[ [ 2.18807118, 1.2632834824999999, 0.8932763175 ], [ 4.37614236, 2.5265669649999998, 1.786552635 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Ni", "Zn", "Pa" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -2.9468782, 0, 0 ], [ 0, -2.9468782, 0 ], [ 0, 0, -2.9468782 ] ]

-16.956416

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000145

4.322352

pbe

true

0a496c569fd8b4d0b20bb18471804126_216_Pa1Zn1Ni1

[ "O", "Pu", "Sr" ]

19

A11B4C4

O11Pu4Sr4

O11 Pu4 Sr4

3

[ 1, 1, 1 ]

3

[ [ 6.046654, -0.019003, 0 ], [ -0.01947, 6.198757, 0 ], [ 0, 0, 8.570112 ] ]

oqmd-2032591

[ [ 4.782509999999998, 4.910829999999998, 0.6182000000000004 ], [ 4.262940000000002, 1.7784799999999974, 0.6244999999999996 ], [ 2.271090000000002, 5.884330000000001, 2.142530000000001 ], [ 4.262940000000002, 1.7784799999999974, 3.660549999999997 ], [ 4.782509999999998, 4.910829999999998, 3.6668500000000015 ], [ 1.2191499999999995, 1.217379999999998, 4.711889999999999 ], [ 1.8739500000000016, 4.327619999999998, 4.749110000000003 ], [ 3.7194700000000016, 0.31781000000000015, 6.427589999999995 ], [ 5.293360000000003, 3.4339399999999984, 6.427589999999995 ], [ 1.8739500000000016, 4.327619999999998, 8.106080000000004 ], [ 1.2191499999999995, 1.217379999999998, 8.143280000000003 ], [ 3.015449999999999, 6.18675, 0.02011000000000003 ], [ 3.015449999999999, 6.18675, 4.264960000000003 ], [ 5.993710000000001, 3.100469999999998, 4.390439999999997 ], [ 5.993710000000001, 3.100469999999998, 8.464729999999996 ], [ 5.91457, 0.25717000000000023, 2.142530000000001 ], [ 3.2078800000000003, 3.43996, 2.142530000000001 ], [ 2.8866099999999997, 2.792590000000002, 6.427589999999995 ], [ 0.08243999999999996, 5.968610000000003, 6.427589999999995 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Pu", "Pu", "Pu", "Pu", "Sr", "Sr", "Sr", "Sr" ]

2024-11-01 00:00:00

[ 0.5789473684210527, 0.21052631578947367, 0.21052631578947367 ]

[ [ 31.21653, 0.17751, 0 ], [ 0.17751, 30.80131, 0 ], [ 0, 0, 32.09235 ] ]

-166.971

[ -0.066, -0.069, -0.07, -0.069, -0.066, -0.066, -0.071, -0.066, -0.083, -0.071, -0.066, 4.285, 4.285, 5.029, 5.029, 0.009, 0.012, 0.007, 0.008 ]

[ [ -0.014047, -0.024481, 0.003651 ], [ 0.000821, -0.013373, 0.011828 ], [ -0.023488, -0.010297, 0 ], [ 0.000821, -0.013373, -0.011828 ], [ -0.014047, -0.024481, -0.003651 ], [ 0.030917, 0.009275, 0.007886 ], [ -0.007326, 0.019453, 0.005892 ], [ 0.011705, -0.003695, 0 ], [ -0.017647, -0.006752, 0 ], [ -0.007326, 0.019453, -0.005892 ], [ 0.030917, 0.009275, -0.007886 ], [ 0.00592, -0.002552, 0.002965 ], [ 0.00592, -0.002552, -0.002965 ], [ -0.018791, 0.00696, 0.02536 ], [ -0.018791, 0.00696, -0.02536 ], [ -0.006384, -0.026592, 0 ], [ 0.021283, 0.017427, 0 ], [ -0.00282, 0.016117, 0 ], [ 0.022362, 0.02323, 0 ] ]

18

null

pbe

false

f2cba6ecbaa2127543dc7513d090bddb_6_Sr4Pu4O11

[ "Pt", "Rh", "Zn" ]

12

A9B2C

PtRh2Zn9

Zn9 Pt1 Rh2

3

[ 1, 1, 1 ]

3

[ [ 4.57109498, -0.78664311, -0.41264271 ], [ 1.54299159, 4.55304822, 0.16571021 ], [ -1.65138752, -0.45656512, 7.95814027 ] ]

agm005907771

[ [ 0.7839630319340904, 0.36369993774315934, 7.164115068340435 ], [ 3.678736018065909, 2.9461400522568404, 0.5470927016595656 ], [ 2.2313495249999997, 1.654919995, 3.8556038850000003 ], [ 3.2189106882119, 1.2197192075707257, 6.381207907084208 ], [ 1.9959991165361357, -0.7995546287437707, 4.980137412240683 ], [ 1.0033277617106322, 2.910681620291926, 5.888787130300924 ], [ 1.2437868187965102, 2.0901162293810542, 1.3299996972055825 ], [ 3.4593712882893675, 0.39915836970807345, 1.8224206396990765 ], [ 2.4666999334638637, 4.109394618743771, 2.7310703577593167 ], [ 0, 0, 0 ], [ -0.12084987409977994, 0.7960109957480522, 4.758957797123249 ], [ 4.583548924099779, 2.5138289942519476, 2.952249972876752 ] ]

[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Pt", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.16666666666666666, 0.75 ]

[ [ 6.6201916, -0.13575134, 0.59773314 ], [ -0.13575204, 6.804808, 0.54083145 ], [ 0.59773284, 0.5408323, 5.4036508 ] ]

-35.599444

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00172705, 0.00100286, -0.00660894 ], [ 0.00172705, -0.00100286, 0.00660894 ], [ 0, 0, 0 ], [ 0.0105385, -0.00518846, 0.00419345 ], [ 0.0033921, 0.00258237, 0.00963739 ], [ 0.00294983, 0.00212621, 0.00181003 ], [ -0.0105385, 0.00518846, -0.00419345 ], [ -0.00294983, -0.00212621, -0.00181003 ], [ -0.0033921, -0.00258237, -0.00963739 ], [ 0, 0, 0 ], [ -0.0025453, 0.00136161, -0.00382553 ], [ 0.0025453, -0.00136161, 0.00382553 ] ]

0

4.33106

pbe

true

e3f30da521c063f4efe8de90d15d7f4e_2_Zn9Pt1Rh2

[ "Dy", "N", "Pb" ]

10

A5B4C

Dy5NPb4

Dy5 Pb4 N1

3

[ 1, 1, 1 ]

3

[ [ 6.17104577, 0, 0 ], [ 3.08552289, 6.65158219, 3e-8 ], [ 3.08552289, -3e-8, 6.65158219 ] ]

agm003661004

[ [ 9.25000905544042, 2.2574916941757777, 5.867188517033673 ], [ 6.164486172046503, 5.8671884870336735, 4.394090495824222 ], [ 6.164479933863452, 0.7843936729663266, 2.2574917241757775 ], [ 3.078957050469535, 4.394090465824222, 0.7843937029663265 ], [ 2.68906861608022, 0, 0 ], [ 6.204197065464787, 2.6176928336138863, 4.852224590023483 ], [ 9.289719951529342, 4.852224560023484, 4.033889356386115 ], [ 3.1186741781699445, 1.799357599976517, 2.617692863613886 ], [ 6.204203173569813, 4.033889326386114, 1.799357629976517 ], [ 6.52469526875121, 6.65158216, 6.65158222 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]

[ "Dy", "Dy", "Dy", "Dy", "Dy", "Pb", "Pb", "Pb", "Pb", "N" ]

2023-11-16 06:57:59

[ 0.5, 0.1, 0.4 ]

[ [ -0.22566848, 0, 0 ], [ 0, 0.00841994, 1.9e-7 ], [ 0, -1.9e-7, 0.00841994 ] ]

-51.668176

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00124954, -0.00300457, 0.00312269 ], [ 0.00124954, 0.00312269, 0.00300457 ], [ 0.00124954, -0.00312269, -0.00300457 ], [ 0.00124954, 0.00300457, -0.00312269 ], [ -0.00056406, 0, 0 ], [ -0.00039285, 0.00295869, -0.00307853 ], [ -0.00039285, -0.00307853, -0.00295869 ], [ -0.00039285, 0.00307853, 0.00295869 ], [ -0.00039285, -0.00295869, 0.00307853 ], [ -0.00286273, 0, 0 ] ]

0

6.230433

pbe

true

555ce393e6496a44ff83b3059bc2177b_79_Dy5Pb4N1

[ "Ag", "Dy", "Er", "Se" ]

14

A8B4CD

AgDy4ErSe8

Dy4 Er1 Ag1 Se8

4

[ 1, 1, 1 ]

3

[ [ 8.38144177, 0, 0 ], [ 4.19072088, 7.25854149, 0 ], [ 4.19072088, 2.41951383, 6.82066318 ] ]

agm004918493

[ [ 8.38144180815269, 4.8390276841951385, 0.8618311711190257 ], [ 4.190720880047181, 4.746915171612772, 3.443623860841267 ], [ 6.206309569968138, 1.255813159193614, 3.443623860841267 ], [ 2.175132194935871, 1.255813159193614, 3.443623860841267 ], [ 4.190720880048827, 2.41951383, 6.720751172854193 ], [ 8.381441721847057, 4.839027635804862, 5.959350924935709 ], [ 8.381441762422947, 7.393439886712523, 5.083022775260753 ], [ 10.593627646096028, 3.561821546643739, 5.083022775260753 ], [ 6.169255884028638, 3.561821546643739, 5.083022775260753 ], [ 4.190720924342453, 2.419513854195138, 1.837669113432065 ], [ 8.381441767599176, 2.2439707947017333, 1.7496657113720104 ], [ 6.13405659432588, 6.136556092649133, 1.7496657113720104 ], [ 10.628826935509704, 6.136556092649133, 1.7496657113720104 ], [ 12.572162647582642, 7.25854149, 4.946393364844578 ] ]

[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"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"]}]

[ "Dy", "Dy", "Dy", "Dy", "Er", "Ag", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.07142857142857142, 0.2857142857142857, 0.07142857142857142, 0.5714285714285714 ]

[ [ 0.38796592, 0, 0 ], [ 0, 0.38796592, 0 ], [ 0, 0, 0.40037614 ] ]

-76.77846

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.00272032 ], [ 0, -0.00178637, 0.00068958 ], [ -0.00154704, 0.00089319, 0.00068958 ], [ 0.00154704, 0.00089319, 0.00068958 ], [ 0, 0, 0.00064095 ], [ 0, 0, 0.0007718 ], [ 0, -0.00032379, 0.00032847 ], [ -0.00028041, 0.00016189, 0.00032847 ], [ 0.00028041, 0.00016189, 0.00032847 ], [ 0, 0, 0.00016732 ], [ 0, 0.00051305, 0.00012569 ], [ 0.00044432, -0.00025653, 0.00012569 ], [ -0.00044432, -0.00025653, 0.00012569 ], [ 0, 0, -0.00229098 ] ]

0.000006

0

pbe

true

241a9b67de20ff001acbbdf84320fa69_160_Dy4Er1Ag1Se8

[ "Ga", "Ir", "Pm" ]

12

A4BC

Ga4IrPm

Pm2 Ga8 Ir2

3

[ 1, 1, 1 ]

3

[ [ 4.16582133, 0, -1.08063091 ], [ 0, 6.63427517, 0 ], [ -0.0896533, 0, 8.22431493 ] ]

agm005852827

[ [ 0.4859893831968427, 1.6585687925, 1.8734957727911519 ], [ 3.590178646803157, 4.9757063775, 5.270188247208848 ], [ 2.082910665, 3.317137585, -0.540315455 ], [ 2.082910665, 0, -0.540315455 ], [ 2.810586699466565, 6.304171417398256, 2.2648728588588902 ], [ 1.2655813305334354, 0.3301037526017444, 4.87881116114111 ], [ 1.2655813305334354, 2.987033832398256, 4.87881116114111 ], [ 2.810586699466565, 3.6472413376017445, 2.2648728588588902 ], [ 0.2581161142424743, 4.9757063775, 0.9950624230431905 ], [ 3.8180519157575254, 1.6585687925, 6.1486215969568105 ], [ 0.8749713345548163, 4.9757063775, 3.3730112148262306 ], [ 3.201196695445184, 1.6585687925, 3.7706728051737697 ] ]

[{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]

[ "Pm", "Pm", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 3.0902562, 0, -0.00713392 ], [ 0, 3.1927145, 0 ], [ -0.00713392, 0, 3.0646105 ] ]

-58.875352

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00040153, 0, 0.00154788 ], [ -0.00040153, 0, -0.00154788 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.0012491, 0.00325508, 0.00481529 ], [ -0.0012491, -0.00325508, -0.00481529 ], [ -0.0012491, 0.00325508, -0.00481529 ], [ 0.0012491, -0.00325508, 0.00481529 ], [ 0.00088304, 0, 0.00340412 ], [ -0.00088304, 0, -0.00340412 ], [ -0.00005374, 0, -0.00020717 ], [ 0.00005374, 0, 0.00020717 ] ]

0

2.870807

pbe

true

de8a58f8f5d7f4d9a7970ec86f054b8e_63_Pm2Ga8Ir2

[ "Cu", "F", "Tl", "Y" ]

10

A6B2CD

CuF6Tl2Y

Y1 Tl2 Cu1 F6

4

[ 1, 1, 1 ]

3

[ [ 5.92548969, 0, 0 ], [ 0, 6.35859759, 0 ], [ 0, -3.17929879, 5.50670704 ] ]

agm004937424

[ [ 2.962744845, 0, 0 ], [ 0.15639346405466462, -2.8459654868225083e-8, 3.671138045022357 ], [ 5.7690962259453356, 3.179298828459655, 1.8355689949776433 ], [ 0, 0, 0 ], [ 4.403089473160924, 1.521705434885324e-9, 1.6759171677972031 ], [ 4.403089473160924, -1.727911947391355, 4.668748456101399 ], [ 4.403089473160924, 1.7279119558696485, 4.668748456101399 ], [ 1.5224002168390756, 4.907210747391354, 0.8379585838986016 ], [ 1.5224002168390756, 1.4513868441303506, 0.8379585838986016 ], [ 1.5224002168390756, 3.1792987984782948, 3.830789872202797 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Y", "Tl", "Tl", "Cu", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 2.4165602, 0, 0 ], [ 0, 3.3459826, 0 ], [ 0, 0, 3.3459826 ] ]

-51.003789

[ -0.001, 0, 0, 0.105, 0.001, 0.001, 0.001, 0.001, 0.001, 0.001 ]

[ [ 0, 0, 0 ], [ -0.00205689, 0, 0 ], [ 0.00205689, 0, 0 ], [ 0, 0, 0 ], [ 0.00336388, 0, 0.00352524 ], [ 0.00336388, 0.00305295, -0.00176262 ], [ 0.00336388, -0.00305295, -0.00176262 ], [ -0.00336388, -0.00305295, 0.00176262 ], [ -0.00336388, 0.00305295, 0.00176262 ], [ -0.00336388, 0, -0.00352524 ] ]

0.112881

-0.100075

pbe

true

bcc7c951cb6039d51aa4a9ff490ca420_164_Y1Tl2Cu1F6

[ "Ce", "Pa", "Se" ]

12

A6B5C

CePa5Se6

Ce1 Pa5 Se6

3

[ 1, 1, 1 ]

3

[ [ 7.21343062, 0.11297354, 1.06170901 ], [ 1.74603892, 5.72565802, 3.35000301 ], [ 0.12902699, -0.04907972, 7.03966148 ] ]

agm006123648

[ [ 3.9792343699996717, 0.960409550573448, 5.81478294356594 ], [ 7.836679502185546, 1.9982266263686057, 4.537715600083487 ], [ 4.479734769999999, 2.91931578, 2.2058560099999998 ], [ 1.2518170278144538, 3.7913252136313944, 6.9136578999165135 ], [ 5.109262160000328, 4.829142289426552, 5.636590556434061 ], [ 5.581906483537284, 0.5546759642230882, 3.445924695553089 ], [ 2.8770800833465753, 3.325117562271222, 4.574588758469467 ], [ 2.3651157665860154, 1.4387624482752068, 8.157363721737669 ], [ 6.723380763413983, 4.350789391724793, 3.2940097782623305 ], [ 6.211416446653425, 2.464434277728778, 6.876784741530534 ], [ 3.5065900464627155, 5.234875875776911, 8.005448804446912 ], [ 0, 0, 0 ] ]

[{"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": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}]

[ "Pa", "Pa", "Pa", "Pa", "Pa", "Se", "Se", "Se", "Se", "Se", "Se", "Ce" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.4166666666666667, 0.5 ]

[ [ 0.4441421, -0.24451266, -0.12343227 ], [ -0.24451052, 0.44934267, 0.00526464 ], [ -0.1234311, 0.00526434, 0.36291045 ] ]

-89.879635

[ 0.514, 0.475, 0.488, 0.475, 0.514, -0.012, -0.012, -0.012, -0.012, -0.012, -0.012, 0.58 ]

[ [ -0.00002721, -0.00010649, 0.0001962 ], [ 0.00014783, 0.00057859, -0.00106594 ], [ 0, 0, 0 ], [ -0.00014783, -0.00057859, 0.00106594 ], [ 0.00002721, 0.00010649, -0.0001962 ], [ 0.00260429, -0.00365303, 0.00286974 ], [ -0.00355247, -0.00005804, 0.00396723 ], [ -0.00265279, 0.00100003, 0.00017491 ], [ 0.00265279, -0.00100003, -0.00017491 ], [ 0.00355247, 0.00005804, -0.00396723 ], [ -0.00260429, 0.00365303, -0.00286974 ], [ 0, 0, 0 ] ]

3.577411

25.831955

pbe

true

3eed587e3767bf38263939331c8a4f29_12_Ce1Pa5Se6

[ "Be", "Hg", "Te" ]

7

A4B2C

Be2HgTe4

Be2 Hg1 Te4

3

[ 1, 1, 1 ]

3

[ [ 5.39642902, 0, 0 ], [ 0, 5.39642902, 0 ], [ 2.69821451, 2.69821451, 7.07957553 ] ]

agm001072577

[ [ 5.396429046982146, 5.396429046982146, 5.992950525958475 ], [ 2.698214483017855, 2.698214483017855, 1.0866250040415242 ], [ 5.396429046982146, 5.396429046982146, 3.6598723038931684 ], [ 2.698214483017855, 2.698214483017855, 3.4197032261068316 ], [ 0, 2.69821451, 0 ], [ 2.69821451, 0, 0 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Be", "Be", "Te", "Te", "Te", "Te", "Hg" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]

[ [ 0.20386028, 0, 0 ], [ 0, 0.20386028, 0 ], [ 0, 0, 0.25917158 ] ]

-18.089633

[ 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.01474135 ], [ 0, 0, 0.01474135 ], [ 0, 0, 0.00392784 ], [ 0, 0, -0.00392784 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

3.828888

pbe

true

0773df7ba0457e5b1a18be99549b1405_139_Be2Hg1Te4

[ "Na", "O", "Tb", "W" ]

16

A5BCD

NaO5TbW

Na2 Tb2 W2 O10

4

[ 1, 1, 1 ]

3

[ [ 6.29056199, -0.20108427, -0.02892114 ], [ -2.02862705, 5.95787524, -0.02892114 ], [ -1.81257702, -2.4483309, 7.45007488 ] ]

agm005066033

[ [ -0.05510595712854249, 3.5492551902681204, 1.83359758 ], [ 2.5044638771285426, -0.24079512026812067, 5.55863502 ], [ -0.90628851, -1.22416545, 3.72503744 ], [ 0, 0, 0 ], [ 3.294525163434483, 1.069417029866899, 1.83359758 ], [ -0.8451672434344831, 2.2390430401331005, 5.55863502 ], [ -1.8297916348055567, 4.863111286004784, 1.83359758 ], [ 4.2791495548055565, -1.5546512160047845, 5.55863502 ], [ 4.901594150925551, 1.4332131366683414, 1.0470057082077118 ], [ -2.4522362309255517, 1.8752469333316582, 6.345226891792288 ], [ 3.4156997312289574, -0.5738525964378464, 2.620189451792288 ], [ -0.966341811228958, 3.8823126664378464, 4.772043148207712 ], [ 2.8860057893196287, 2.285659499127683, 3.1149907384595537 ], [ -0.4366478693196292, 1.0228005708723171, 4.277241861540446 ], [ 2.012004146075003, 1.105105397949484, 0.5522044215404465 ], [ 0.4373537739249973, 2.2033546720505157, 6.840028178459554 ] ]

[{"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"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}]

[ "Na", "Na", "Tb", "Tb", "W", "W", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.125, 0.625, 0.125, 0.125 ]

[ [ 1.0255793, -0.2028257, -0.08296786 ], [ -0.2028257, 0.90177166, -0.1120685 ], [ -0.08296803, -0.11206872, 0.71841675 ] ]

-114.04677

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00040917, 0.00030292, 0 ], [ 0.00040917, -0.00030292, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00135076, -0.00100001, 0 ], [ -0.00135076, 0.00100001, 0 ], [ -0.00087479, 0.00064764, 0 ], [ 0.00087479, -0.00064764, 0 ], [ 0.00213026, -0.00201338, 0.00035531 ], [ -0.00213026, 0.00201338, -0.00035531 ], [ 0.00254754, -0.00144974, -0.00035531 ], [ -0.00254754, 0.00144974, 0.00035531 ], [ 0.0020332, 0.00423438, 0.00033186 ], [ -0.0020332, -0.00423438, -0.00033186 ], [ -0.00345643, -0.00318071, -0.00033186 ], [ 0.00345643, 0.00318071, 0.00033186 ] ]

0

pbe

true

d6d9def165f3fd7202cdf0c419f94ab4_15_Na2Tb2W2O10

[ "O", "P", "Sc", "Yb" ]

12

A8B2CD

O8P2ScYb

Yb1 Sc1 P2 O8

4

[ 1, 1, 1 ]

3

[ [ 4.9613759, 0.11603328, -0.00059552 ], [ 1.98512307, 4.54840953, -0.00060816 ], [ -0.01821804, -0.01221002, 7.05038666 ] ]

agm002366714

[ [ 1.985175305549191, 4.548296341418113, -0.0005992733867268 ], [ 2.457419453810028, 1.6499773546035954, 5.339725090238461 ], [ 4.471003730742348, 3.0020487698322147, 1.7094429431265221 ], [ 4.951572887848109, 0.1109734584409565, 3.5246058435316483 ], [ 4.449356834193359, 1.4490575575231572, 1.6076149597081462 ], [ 1.6114554269978945, 1.081719247523972, 6.484979825512332 ], [ 1.9126445931104294, 1.2825531321079422, 3.934643077569333 ], [ 5.017279331888603, 3.3672549528818756, 3.114570083232348 ], [ 5.317192677076286, 3.5700309924682943, 0.564158803854941 ], [ 3.0258841805842756, 3.57121667605921, 1.608635335243392 ], [ 3.9030309021569436, 1.0822832579419932, 5.4415732260445155 ], [ 2.4775262796104034, 3.2029549505544455, 5.4405405395862045 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Sc", "P", "P", "Yb", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.08333333333333333, 0.08333333333333333 ]

[ [ 0.74815154, 0.14000607, 0.0008445 ], [ 0.14000608, 0.6331128, 0.00015721 ], [ 0.00084436, 0.00015706, 0.6161577 ] ]

-90.56859

[ -0.005, -0.009, -0.009, -0.002, 0.065, 0.059, 0.236, 0.236, 0.059, 0.065, 0.065, 0.065 ]

[ [ 0.00056039, 0.00000619, -0.00025844 ], [ 0.00066989, 0.00035953, -0.00018569 ], [ -0.00083, -0.0006502, 0.00045338 ], [ 0.00031282, -0.00043743, 0.00001347 ], [ 0.0006443, 0.00110001, 0.00023882 ], [ -0.000733, -0.00006108, -0.00166744 ], [ -0.00130479, -0.00017812, -0.00223883 ], [ -0.00002704, 0.00066729, 0.0003687 ], [ -0.00145447, -0.00053951, 0.00332417 ], [ 0.00116851, -0.00041122, -0.00043906 ], [ 0.00116052, -0.00127808, -0.00014247 ], [ -0.00016713, 0.00142263, 0.0005334 ] ]

0.982187

6.383921

pbe

true

274499bc322aa31e72948fe5a2f9adf2_12_Yb1Sc1P2O8

[ "H", "N", "O", "P", "S" ]

76

A10B4C2D2E

H10N2OP2S4

H10 N2 O1 P2 S4

5

[ 1, 1, 1 ]

3

[ [ 8.112798357, 0, 0 ], [ 0, 13.931516865, 0 ], [ 0, 0, 8.6235493 ] ]

oqmd-5879802

[ [ 3.2751, 1.24777, 0 ], [ 2.07563, 2.42727, 0 ], [ 6.13203, 4.53849, 0 ], [ 7.3315, 5.717990000000001, 0 ], [ 0.7813000000000001, 8.21353, 0 ], [ 1.9807600000000003, 9.39303, 0 ], [ 6.037160000000001, 11.504250000000004, 0 ], [ 4.83769, 12.683749999999998, 0 ], [ 3.52016, 2.7307300000000003, 0.8342799999999999 ], [ 7.57656, 4.23503, 0.8342799999999999 ], [ 0.5362400000000002, 9.69649, 0.8342799999999999 ], [ 4.59263, 11.20079, 0.8342799999999999 ], [ 5.98999, 2.14068, 3.46632 ], [ 1.93359, 4.82508, 3.46632 ], [ 6.179200000000001, 9.10644, 3.46632 ], [ 2.1228, 11.79084, 3.46632 ], [ 2.57493, 1.20836, 3.53075 ], [ 6.63133, 5.7574, 3.53075 ], [ 1.48147, 8.17412, 3.53075 ], [ 5.537860000000001, 12.72316, 3.53075 ], [ 4.61629, 2.56707, 4.31177 ], [ 1.9332, 3.32431, 4.31177 ], [ 5.989600000000001, 3.64145, 4.31177 ], [ 0.5599, 4.398690000000001, 4.31177 ], [ 7.5529, 9.53283, 4.31177 ], [ 2.1232, 10.29007, 4.31177 ], [ 6.17959, 10.60721, 4.31177 ], [ 3.4965, 11.36445, 4.31177 ], [ 2.57493, 1.20836, 5.09279 ], [ 6.63133, 5.7574, 5.09279 ], [ 1.48147, 8.17412, 5.09279 ], [ 5.537860000000001, 12.72316, 5.09279 ], [ 5.98999, 2.14068, 5.15722 ], [ 1.93359, 4.82508, 5.15722 ], [ 6.179200000000001, 9.10644, 5.15722 ], [ 2.1228, 11.79084, 5.15722 ], [ 3.52016, 2.7307300000000003, 7.78926 ], [ 7.57656, 4.23503, 7.78926 ], [ 0.5362400000000002, 9.69649, 7.78926 ], [ 4.59263, 11.20079, 7.78926 ], [ 3.1008, 2.26577, 0 ], [ 7.1572000000000005, 4.69999, 0 ], [ 0.9556, 9.23153, 0 ], [ 5.01199, 11.66575, 0 ], [ 5.65358, 2.64813, 4.31177 ], [ 1.59718, 4.31763, 4.31177 ], [ 6.515610000000001, 9.61389, 4.31177 ], [ 2.45921, 11.283390000000002, 4.31177 ], [ 2.8391700000000006, 1.75415, 4.31177 ], [ 6.895570000000001, 5.21161, 4.31177 ], [ 1.2172200000000002, 8.71991, 4.31177 ], [ 5.27362, 12.17737, 4.31177 ], [ 7.444160000000001, 0.9410500000000002, 1.16433 ], [ 3.3877600000000005, 6.024710000000001, 1.16433 ], [ 4.72503, 7.906810000000001, 1.16433 ], [ 0.66863, 12.990470000000002, 1.16433 ], [ 7.444160000000001, 0.9410500000000002, 7.45921 ], [ 3.3877600000000005, 6.024710000000001, 7.45921 ], [ 4.72503, 7.906810000000001, 7.45921 ], [ 0.66863, 12.990470000000002, 7.45921 ], [ 5.6230400000000005, 0.5180900000000002, 1.84703 ], [ 1.56664, 6.44767, 1.84703 ], [ 6.54615, 7.48385, 1.84703 ], [ 2.48975, 13.41343, 1.84703 ], [ 0.34378, 2.46936, 1.9310799999999997 ], [ 4.400180000000001, 4.4964, 1.9310799999999997 ], [ 3.71262, 9.43512, 1.9310799999999997 ], [ 7.769010000000001, 11.46216, 1.9310799999999997 ], [ 0.34378, 2.46936, 6.69246 ], [ 4.400180000000001, 4.4964, 6.69246 ], [ 3.71262, 9.43512, 6.69246 ], [ 7.769010000000001, 11.46216, 6.69246 ], [ 5.6230400000000005, 0.5180900000000002, 6.77651 ], [ 1.56664, 6.44767, 6.77651 ], [ 6.54615, 7.48385, 6.77651 ], [ 2.48975, 13.41343, 6.77651 ] ]

[{"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": "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"]}]

[ "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", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "P", "P", "P", "P", "P", "P", "P", "P", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.5263157894736842, 0.10526315789473684, 0.05263157894736842, 0.10526315789473684, 0.21052631578947367 ]

[ [ 14.24694956, 0, 0 ], [ 0, 12.62490155, 0 ], [ 0, 0, 11.7526428 ] ]

-365.704

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.007908, 0.086128, 0 ], [ 0.103413, -0.050169, 0 ], [ 0.103413, 0.050169, 0 ], [ -0.007908, -0.086128, 0 ], [ 0.007908, 0.086128, 0 ], [ -0.103413, -0.050169, 0 ], [ -0.103413, 0.050169, 0 ], [ 0.007908, -0.086128, 0 ], [ -0.041172, -0.032762, -0.069645 ], [ -0.041172, 0.032762, -0.069645 ], [ 0.041172, -0.032762, -0.069645 ], [ 0.041172, 0.032762, -0.069645 ], [ -0.033181, 0.046035, 0.09225 ], [ -0.033181, -0.046035, 0.09225 ], [ 0.033181, 0.046035, 0.09225 ], [ 0.033181, -0.046035, 0.09225 ], [ -0.001534, 0.026824, 0.028963 ], [ -0.001534, -0.026824, 0.028963 ], [ 0.001534, 0.026824, 0.028963 ], [ 0.001534, -0.026824, 0.028963 ], [ 0.09838, 0.020442, 0 ], [ -0.023708, 0.052643, 0 ], [ -0.023708, -0.052643, 0 ], [ 0.09838, -0.020442, 0 ], [ -0.09838, 0.020442, 0 ], [ 0.023708, 0.052643, 0 ], [ 0.023708, -0.052643, 0 ], [ -0.09838, -0.020442, 0 ], [ -0.001534, 0.026824, -0.028963 ], [ -0.001534, -0.026824, -0.028963 ], [ 0.001534, 0.026824, -0.028963 ], [ 0.001534, -0.026824, -0.028963 ], [ -0.033181, 0.046035, -0.09225 ], [ -0.033181, -0.046035, -0.09225 ], [ 0.033181, 0.046035, -0.09225 ], [ 0.033181, -0.046035, -0.09225 ], [ -0.041172, -0.032762, 0.069645 ], [ -0.041172, 0.032762, 0.069645 ], [ 0.041172, -0.032762, 0.069645 ], [ 0.041172, 0.032762, 0.069645 ], [ -0.026048, -0.008749, 0 ], [ -0.026048, 0.008749, 0 ], [ 0.026048, -0.008749, 0 ], [ 0.026048, 0.008749, 0 ], [ -0.020084, -0.080172, 0 ], [ -0.020084, 0.080172, 0 ], [ 0.020084, -0.080172, 0 ], [ 0.020084, 0.080172, 0 ], [ -0.036483, -0.033108, 0 ], [ -0.036483, 0.033108, 0 ], [ 0.036483, -0.033108, 0 ], [ 0.036483, 0.033108, 0 ], [ 0.044351, -0.048083, -0.07585 ], [ 0.044351, 0.048083, -0.07585 ], [ -0.044351, -0.048083, -0.07585 ], [ -0.044351, 0.048083, -0.07585 ], [ 0.044351, -0.048083, 0.07585 ], [ 0.044351, 0.048083, 0.07585 ], [ -0.044351, -0.048083, 0.07585 ], [ -0.044351, 0.048083, 0.07585 ], [ -0.019533, 0.005335, -0.010259 ], [ -0.019533, -0.005335, -0.010259 ], [ 0.019533, 0.005335, -0.010259 ], [ 0.019533, -0.005335, -0.010259 ], [ -0.010189, 0.026357, 0.008432 ], [ -0.010189, -0.026357, 0.008432 ], [ 0.010189, 0.026357, 0.008432 ], [ 0.010189, -0.026357, 0.008432 ], [ -0.010189, 0.026357, -0.008432 ], [ -0.010189, -0.026357, -0.008432 ], [ 0.010189, 0.026357, -0.008432 ], [ 0.010189, -0.026357, -0.008432 ], [ -0.019533, 0.005335, 0.010259 ], [ -0.019533, -0.005335, 0.010259 ], [ 0.019533, 0.005335, 0.010259 ], [ 0.019533, -0.005335, 0.010259 ] ]

null

pbe

false

74af740e34517537feb47ed40b926d87_55_P8H40S16N8O4

[ "Bi", "Hg" ]

9

A5B4

Bi4Hg5

Hg5 Bi4

2

[ 1, 1, 1 ]

3

[ [ 5.90961687, -2e-8, 0 ], [ -2.9548084, 5.11787844, 0 ], [ 0, 0, 22.19257565 ] ]

agm2000117197

[ [ -0.9748266072153835, 5.117878330941551, 7.71262443072613 ], [ -0.989990914213852, 1.7147146175877133, 7.71262443072613 ], [ 1.964817502784981, 3.4031637579343834, 7.71262443072613 ], [ 1.1197758721072599e-7, 3.4119190727504964, 14.905200027661014 ], [ 2.9548082693781588, 1.7059592960707197, 14.905199805735256 ], [ 3.9712602909855894, -1.34399924e-8, 11.125649490287977 ], [ -1.9856300333285553, 3.439212315707408, 11.125649268362219 ], [ 0.969178330535304, 1.6786662200901525, 11.125649268362219 ], [ 1.181923374e-7, -4.0000000000000004e-16, 13.541369494338678 ] ]

[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]

[ "Hg", "Hg", "Hg", "Hg", "Hg", "Bi", "Bi", "Bi", "Bi" ]

2023-11-16 06:57:59

[ 0.4444444444444444, 0.5555555555555556 ]

[ [ 0.9631899, 0, 0 ], [ 0, 0.96318996, 0 ], [ 0, 0, -0.1714966 ] ]

-15.932931

[ 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00140942, 0, -0.0009884 ], [ 0.00070471, -0.0012206, -0.0009884 ], [ 0.00070471, 0.0012206, -0.0009884 ], [ 0, 0, -0.00272682 ], [ 0, 0, -0.00272682 ], [ -0.00057862, 0, 0.00201965 ], [ 0.00028931, -0.0005011, 0.00201965 ], [ 0.00028931, 0.0005011, 0.00201965 ], [ 0, 0, 0.00235989 ] ]

0

2.04698

pbe

true

8c624eb543fee503eb993c4a33f0b9df_157_Hg5Bi4

[ "Pd", "Pt" ]

6

A2B

PdPt2

Pd2 Pt4

2

[ 1, 1, 1 ]

3

[ [ 4.86116677, -0.76006707, 0 ], [ -2.7129864, 4.10475992, 0 ], [ 0, 0, 5.44409995 ] ]

agm003294462

[ [ -0.7464148256598399, 1.6605478309703925, 1.3610248241770015 ], [ 1.8205049835299754, 0.011798635077206914, 4.083074799177001 ], [ 1.61113331367649, 2.5085176625991523, 2.17763998e-7 ], [ 1.5962532313101527, 0.15578125951053828, 1.3610249875 ], [ 1.6111372413235092, 2.5085216124008483, 2.722050192763998 ], [ -0.5221630463101529, 1.5165651654894619, 4.0830749625 ] ]

[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Pd", "Pd", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 8.036255, 0.21818303, 0 ], [ 0.21818303, 8.236175, 0 ], [ 0, 0, 8.253155 ] ]

-33.861572

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0.00584045, -0.00375128, 0 ], [ -0.00584045, 0.00375128, 0 ], [ 0, 0, 0 ], [ -0.00210785, 0.00135386, 0 ], [ 0, 0, 0 ], [ 0.00210785, -0.00135386, 0 ] ]

-0.000032

8.248261

pbe

true

621b44441a12ef03645e96c5cd5bbe0b_63_Pd2Pt4

[ "Ag", "Cd", "Ge", "Ir" ]

5

A2BCD

AgCdGe2Ir

Cd1 Ag1 Ge2 Ir1

4

[ 1, 1, 1 ]

3

[ [ 4.77358323, 0, 0 ], [ 0, 5.14534184, 0 ], [ 0, 0, 4.77358323 ] ]

agm001571066

[ [ 0, 0, 2.386791615 ], [ 2.386791615, 0, 0 ], [ 0, 2.57267092, 0 ], [ 0, 0, 0 ], [ 2.386791615, 2.57267092, 2.386791615 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"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", "Ag", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 4.019459, 0, 0 ], [ 0, 4.554578, 0 ], [ 0, 0, 4.019459 ] ]

-16.380762

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

3.387952

pbe

true

efbcebb4c16ba28f1fd22bf8f27daa2f_123_Cd1Ag1Ge2Ir1

[ "Ag", "Ca", "Cr" ]

4

A2BC

AgCa2Cr

Ca2 Cr1 Ag1

3

[ 1, 1, 1 ]

3

[ [ 5.05232235, -0.2077021, 0.04335787 ], [ 3.96201172, 3.14190459, 0.04335787 ], [ 1.01715999, 0.33108972, 6.72948903 ] ]

agm003786340

[ [ 7.523620544999999, 2.4489691575, 5.1121535775 ], [ 8.960442575094183, 2.9166605886831407, 0.11767624137077229 ], [ 5.069638524905818, 1.6501880063168597, 3.3771418836292275 ], [ 2.507873515, 0.8163230525, 1.7040511925 ] ]

[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"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"]}]

[ "Cr", "Ca", "Ca", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.626547, 0.06369077, -0.07757242 ], [ 0.06369077, 2.4516106, -0.02525014 ], [ -0.07757123, -0.02524975, 2.8686328 ] ]

-14.786696

[ 3.947, 0.013, 0.013, 0.006 ]

[ [ 0, 0, 0 ], [ -0.00405915, -0.00132127, 0.00450669 ], [ 0.00405915, 0.00132127, -0.00450669 ], [ 0, 0, 0 ] ]

4.566889

2.841664

pbe

true

6553bebfdd83b71d446f309aca4f7eb3_12_Ca2Cr1Ag1

[ "As", "B", "Ru" ]

5

A3BC

As3BRu

B1 As3 Ru1

3

[ 1, 1, 1 ]

3

[ [ 4.27669582, 0, 0 ], [ 0, 4.27669582, 0 ], [ 0, 0, 4.27669582 ] ]

agm002403359

[ [ 2.13834791, 2.13834791, 2.13834791 ], [ 0, 2.13834791, 0 ], [ 0, 0, 2.13834791 ], [ 2.13834791, 0, 0 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]

[ "Ru", "As", "As", "As", "B" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.8749011, 0, 0 ], [ 0, 0.8749011, 0 ], [ 0, 0, 0.8749011 ] ]

-25.267054

[ 0, 0.001, 0, -0.001, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

4.334201

pbe

true

cca9d0a6d4adced9d7757b16150811f9_221_B1As3Ru1

[ "Au", "In", "Sr" ]

10

A7B2C

Au7InSr2

Sr2 In1 Au7

3

[ 1, 1, 1 ]

3

[ [ 4.32874287, 0, 0 ], [ 0, 4.32874287, 0 ], [ 0, 0, 12.75588972 ] ]

agm003511097

[ [ 2.164371435, 0, 9.401312038326642 ], [ 0, 2.164371435, 3.354577681673358 ], [ 2.164371435, 2.164371435, 0 ], [ 0, 2.164371435, 10.885965833393835 ], [ 2.164371435, 0, 4.558695276013301 ], [ 2.164371435, 0, 1.8699238866061658 ], [ 0, 2.164371435, 8.1971944439867 ], [ 0, 0, 6.37794486 ], [ 0, 0, 0 ], [ 2.164371435, 2.164371435, 6.37794486 ] ]

[{"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": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]

[ "Sr", "Sr", "In", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.7, 0.1, 0.2 ]

[ [ 5.063572, 0, 0 ], [ 0, 5.063572, 0 ], [ 0, 0, 4.7614455 ] ]

-33.883281

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.00647923 ], [ 0, 0, 0.00647923 ], [ 0, 0, 0 ], [ 0, 0, 0.00624564 ], [ 0, 0, 0.00527817 ], [ 0, 0, -0.00624564 ], [ 0, 0, -0.00527817 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.00002

4.7228

pbe

true

c70eb8f3b803361027e294c9f059437d_115_Sr2In1Au7

[ "B", "Mo", "Nb" ]

6

ABC

BMoNb

Nb2 B2 Mo2

3

[ 1, 1, 1 ]

3

[ [ 4.57142714, 0, -0.0029967 ], [ 0, 3.20170236, 0 ], [ -1.25077244, 0, 5.56405371 ] ]

agm002117541

[ [ 0.9829028446684964, 0.80042559, 4.533682623008672 ], [ 2.3377518553315033, 2.40127677, 1.027374386991328 ], [ 2.1841646783454407, 0.80042559, 2.6274362946474876 ], [ 1.1364900216545593, 2.40127677, 2.9336207153525122 ], [ -0.03397418900266262, 0.80042559, 1.4951263878752812 ], [ 3.354628889002663, 2.40127677, 4.065930622124719 ] ]

[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}]

[ "Mo", "Mo", "B", "B", "Nb", "Nb" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.50373644, 0, -0.05543764 ], [ 0, 0.7801214, 0 ], [ -0.05543755, 0, 0.31628898 ] ]

-57.008142

[ 0, 0, 0, 0, 0, 0 ]

[ [ 0.0048432, 0, -0.00016537 ], [ -0.0048432, 0, 0.00016537 ], [ 0.00210992, 0, -0.0012797 ], [ -0.00210992, 0, 0.0012797 ], [ 0.00083045, 0, -0.00305495 ], [ -0.00083045, 0, 0.00305495 ] ]

0.000005

2.213991

pbe

true

d06ec7f44ca85a0bd59706c7b3d8a612_11_Nb2B2Mo2

[ "Cu", "Sm", "Zn" ]

16

A5B2C

CuSm2Zn5

Sm4 Zn10 Cu2

3

[ 1, 1, 1 ]

3

[ [ 4.33270867, 0, 0 ], [ -2.16635434, 8.1064415, 0 ], [ 0, 0, 8.85761637 ] ]

agm005991797

[ [ 2.1663543319805956, 4.895323891786711, 6.6432122775 ], [ -1.980596284589586e-9, 3.21111760821329, 2.2144040925 ], [ 0, 0, 0 ], [ 0, 0, 4.428808185 ], [ -0.0000021465614176423195, 3.032824128540215, 7.915909939430916 ], [ 2.166356476561418, 5.073617371459785, 0.9417064305690838 ], [ -0.0000021465614176423195, 3.032824128540215, 5.370514615569085 ], [ 2.166356476561418, 5.073617371459785, 3.4871017544309164 ], [ -3.52148966647139e-9, 5.709349887051681, 8.641521089348478 ], [ 2.1663543335214897, 2.39709161294832, 0.2160952806515235 ], [ -3.52148966647139e-9, 5.709349887051681, 4.644903465651524 ], [ 2.1663543335214897, 2.39709161294832, 4.212712904348477 ], [ 2.166354355691293, 1.5762976307394152, 6.6432122775 ], [ -2.569129345388751e-8, 6.530143869260586, 2.2144040925 ], [ 0.0000021619036791705678, 7.215796337995971, 6.6432122775 ], [ 2.1663521680963207, 0.8906451620040301, 2.2144040925 ] ]

[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "Sm", "Sm", "Sm", "Sm", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.125, 0.25, 0.625 ]

[ [ -0.51877, 0, 0 ], [ 0, -0.19584852, 0 ], [ 0, 0, -0.20556308 ] ]

-44.561968

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.00108071, 0 ], [ 0, -0.00108071, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00400127, 0.00196645 ], [ 0, -0.00400127, -0.00196645 ], [ 0, 0.00400127, -0.00196645 ], [ 0, -0.00400127, 0.00196645 ], [ 0, 0.00118772, 0.00193231 ], [ 0, -0.00118772, -0.00193231 ], [ 0, 0.00118772, -0.00193231 ], [ 0, -0.00118772, 0.00193231 ], [ 0, 0.00646078, 0 ], [ 0, -0.00646078, 0 ], [ 0, 0.01982653, 0 ], [ 0, -0.01982653, 0 ] ]

0.000004

8.09146

pbe

true

1a5d937b16c92cb322ea3e70ce4c9a66_63_Sm4Zn10Cu2

[ "Ga", "Ti", "V" ]

8

A2BC

GaTiV2

Ti2 V4 Ga2

3

[ 1, 1, 1 ]

3

[ [ 6.95165424, 0, 0 ], [ 0, 6.95165424, 0 ], [ 3.47582712, 3.47582712, 2.58113 ] ]

agm002899647

[ [ 5.2811296686198475, 1.73791356, 0.6452825 ], [ 1.670524571380152, 5.213740679999999, 0.6452825 ], [ 5.21374068, 5.146351691380152, 1.9358475 ], [ 8.6895678, 8.756956788619847, 1.9358475 ], [ 0, 0, 0 ], [ 6.95165424, 3.47582712, 1.290565 ], [ 3.47582712, 3.47582712, 0 ], [ 3.47582712, 6.95165424, 1.290565 ] ]

[{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "V", "V", "V", "V", "Ga", "Ga", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 6.9843035, 0, 0 ], [ 0, 6.9843035, 0 ], [ 0, 0, 7.0994883 ] ]

-55.381098

[ 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00020795, 0, 0 ], [ 0.00020795, 0, 0 ], [ 0, 0.00020795, 0 ], [ 0, -0.00020795, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000488

10.227054

pbe

true

391fc9be6e7b9f2668340e53831b2504_122_Ti2V4Ga2

[ "Ag", "Cs", "Ho", "Se" ]

16

A4B2CD

AgCsHo2Se4

Cs2 Ho4 Ag2 Se8

4

[ 1, 1, 1 ]

3

[ [ 4.24709579, 0, 0 ], [ -2.1235479, 7.3159633, 0 ], [ 0, 0, 14.87449051 ] ]

agm004777760

[ [ -2.24093620585346e-8, 1.7176172087776789, 11.155867882499999 ], [ 2.123547912409362, 5.598346091222321, 3.7186226275 ], [ -3.694328426148605e-9, 5.405514198509544, 8.416366922535435 ], [ 2.1235478936943286, 1.9104491014904559, 0.9791216675354356 ], [ 2.1235478936943286, 1.9104491014904559, 6.458123587464564 ], [ -3.694328426148605e-9, 5.405514198509544, 13.895368842464565 ], [ 2.123547870434316, 4.872731878093465, 11.155867882499999 ], [ 1.9565684308239935e-8, 2.443231421906535, 3.7186226275 ], [ -2.5686364804768286e-9, 3.758410219327356, 1.4406677371317143 ], [ 2.1235478925686366, 3.557553080672644, 8.877912992131714 ], [ 2.1235478925686366, 3.557553080672644, 13.433822772868284 ], [ -2.5686364804768286e-9, 3.758410219327356, 5.996577517868285 ], [ 0, 0, 7.437245255 ], [ 0, 0, 0 ], [ 1.687764483041322e-8, 6.376350795458073, 11.155867882499999 ], [ 2.123547873122355, 0.939612504541927, 3.7186226275 ] ]

[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"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"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]

[ "Cs", "Cs", "Ho", "Ho", "Ho", "Ho", "Ag", "Ag", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.25, 0.5 ]

[ [ 0.653932, 0, 0 ], [ 0, 0.6293657, 0 ], [ 0, 0, 0.6535286 ] ]

-76.677657

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, -0.00056586, 0 ], [ 0, 0.00056586, 0 ], [ 0, -0.00038334, 0.00063741 ], [ 0, 0.00038334, 0.00063741 ], [ 0, 0.00038334, -0.00063741 ], [ 0, -0.00038334, -0.00063741 ], [ 0, -0.00095095, 0 ], [ 0, 0.00095095, 0 ], [ 0, -0.00059794, 0.00081689 ], [ 0, 0.00059794, 0.00081689 ], [ 0, 0.00059794, -0.00081689 ], [ 0, -0.00059794, -0.00081689 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00000107, 0 ], [ 0, 0.00000107, 0 ] ]

0

pbe

true

31c32588fe75a603e16d562ffba2a75e_63_Cs2Ho4Ag2Se8

[ "Ba", "Ir", "Si" ]

11

A6B4C

BaIr4Si6

Ba1 Si6 Ir4

3

[ 1, 1, 1 ]

3

[ [ 6.67286193, -0.28923806, -0.00023674 ], [ -0.30239199, 6.67227801, 0.00001387 ], [ -3.18509309, -3.19153434, 4.36645515 ] ]

agm002356858

[ [ 1.9185021555206911, 4.456158001151063, 1.6654979389682165 ], [ 4.452429301749156, 1.9272227302546645, 1.6654058509939624 ], [ -1.0652739109622318, -1.0674744026588459, 2.715416520594923 ], [ -0.15074139536071327, 3.3360753434683095, 4.321293639426399 ], [ 1.0659534635099759, 1.0679597713701543, 2.715495873520112 ], [ 3.336523304577749, -0.14432261019863615, 4.321166906547719 ], [ 1.266327477312654, -1.2635456545543802, 3.5662747639068355 ], [ 2.1436905942319218, 2.147888428783431, 0.864175544620797 ], [ -1.2659111994754841, 1.2637051093784895, 3.5663656559679477 ], [ 4.227167502205147, 4.235477920870145, 0.8641374978961357 ], [ 3.1856760279050538, 3.191804982913166, 4.299428476856222 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Si", "Si", "Si", "Si", "Si", "Si", "Ir", "Ir", "Ir", "Ir", "Ba" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.36363636363636365, 0.5454545454545454 ]

[ [ 3.0384684, 0.03649745, -0.00058357 ], [ 0.03649773, 3.0386827, -0.0006035 ], [ -0.00058363, -0.00060363, 3.151586 ] ]

-75.624331

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00303482, -0.00319775, -0.00906761 ], [ -0.00320546, 0.00302697, -0.00905877 ], [ 0.003337, 0.00334131, 0.00534797 ], [ -0.00026375, 0.00003668, 0.00397337 ], [ -0.00333123, -0.00334568, 0.0054478 ], [ 0.000035, -0.00025833, 0.00397335 ], [ -0.00323787, 0.00341641, 0.00245295 ], [ 0.00207891, 0.00208022, -0.00234714 ], [ 0.003422, -0.00322754, 0.00245062 ], [ -0.00200105, -0.00201174, -0.0023729 ], [ 0.00013162, 0.00013946, -0.00079963 ] ]

-0

1.116979

pbe

true

49e08a3540c814b21d8e1a128cade8cc_42_Ba1Si6Ir4

[ "Au", "La", "Pt", "Sb" ]

4

ABCD

AuLaPtSb

La1 Sb1 Pt1 Au1

4

[ 1, 1, 1 ]

3

[ [ 5.06441947, 0, 0 ], [ 2.53220974, 4.38591592, 0 ], [ 2.53220974, 1.46197197, 4.13508118 ] ]

agm001300666

[ [ 0, 0, 0 ], [ 2.5322097374999997, 1.4619719725000002, 1.033770295 ], [ 7.5966292125, 4.3859159175, 3.101310885 ], [ 5.064419474999999, 2.9239439450000004, 2.06754059 ] ]

[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}]

[ "Sb", "Au", "Pt", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.4011326, 0, 0 ], [ 0, 2.4011326, 0 ], [ 0, 0, 2.4011326 ] ]

-21.251939

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000001

2.60409

pbe

true

d3aee1032135ea3eb91c8a3fdf514139_216_La1Sb1Pt1Au1

[ "Bi", "Rh", "Sm" ]

4

A2BC

BiRhSm2

Sm2 Bi1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 4.27729684, 0, 0 ], [ 2.13864842, 3.70424773, 0 ], [ 2.13864842, 1.23474924, 7.22719713 ] ]

agm001969287

[ [ 0, 0, 0 ], [ 4.27729684, 2.469498485, 3.613598565 ], [ 2.138650580034904, 1.234750489720753, 1.5379097510230102 ], [ 6.415943099965096, 3.704246480279247, 5.68928737897699 ] ]

[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Rh", "Bi", "Sm", "Sm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.2680097, 0, 0 ], [ 0, 2.2680097, 0 ], [ 0, 0, 2.2757561 ] ]

-23.171338

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0092433 ], [ 0, 0, 0.0092433 ] ]

-0

1.825555

pbe

true

1452f304d1f2915400e1e412b5433da1_166_Sm2Bi1Rh1

[ "Cu", "Ge", "K", "O" ]

11

A6B2C2D

Cu2GeK2O6

K2 Cu2 Ge1 O6

4

[ 1, 1, 1 ]

3

[ [ 5.64912314, 0, 0 ], [ 2.82456157, 4.89228415, 0 ], [ 2.82456157, 1.63076138, 5.8079965 ] ]

agm004569710

[ [ 8.473684738245616, 4.8922841642145665, 3.6469238243800897 ], [ 2.8245615417543846, 1.6307613657854336, 2.16107267561991 ], [ 5.649120287192814, 3.2615211169009086, 4.698833360561054 ], [ 5.649125992807186, 3.261524413099091, 1.109163139438945 ], [ 0, 0, 0 ], [ 7.201297850088026, 4.157671252964532, 1.226064866751925 ], [ 4.096948486403205, 4.157671252964532, 1.226064866751925 ], [ 5.649123168245616, 1.4692258408827839, 1.226064866751925 ], [ 5.649123111754385, 5.053819689117216, 4.581931633248075 ], [ 7.201297793596795, 2.3653742770354684, 4.581931633248075 ], [ 4.096948429911975, 2.3653742770354684, 4.581931633248075 ] ]

[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]

[ "K", "K", "Cu", "Cu", "Ge", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.09090909090909091, 0.18181818181818182, 0.5454545454545454 ]

[ [ 0.6461654, 0, 0 ], [ 0, 0.6461654, 0 ], [ 0, 0, 0.8750928 ] ]

-55.812807

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.00371926 ], [ 0, 0, 0.00371926 ], [ 0, 0, 0.00172116 ], [ 0, 0, -0.00172116 ], [ 0, 0, 0 ], [ -0.00138674, -0.00080064, -0.00170478 ], [ 0.00138674, -0.00080064, -0.00170478 ], [ 0, 0.00160127, -0.00170478 ], [ 0, -0.00160127, 0.00170478 ], [ -0.00138674, 0.00080064, 0.00170478 ], [ 0.00138674, 0.00080064, 0.00170478 ] ]

-0.00022

5.444078

pbe

true

a8460a79d76c160612359ac6d7a30c04_166_K2Cu2Ge1O6

[ "Al", "Tc" ]

4

A3B

Al3Tc

Al3 Tc1

2

[ 1, 1, 1 ]

3

[ [ 4.84316507, -0.00519659, 0.00066376 ], [ 4.04506278, 2.66340796, 0.00066376 ], [ 0.60262125, 0.18022655, 4.66700254 ] ]

agm004013659

[ [ 0, 0, 0 ], [ 4.74542455, 1.4192189599999998, 2.3341650300000003 ], [ 7.043637163305348, 2.1065477501583896, 3.551683502323087 ], [ 2.4472119366946523, 0.7318901698416104, 1.1166465576769138 ] ]

[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]

[ "Tc", "Al", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 2.7114244, 0.04722714, -0.07517111 ], [ 0.04722714, 2.5676358, -0.0224815 ], [ -0.07517129, -0.02248155, 2.4304183 ] ]

-22.443573

[ -0.001, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00091173, -0.00027267, 0.00076662 ], [ 0.00091173, 0.00027267, -0.00076662 ] ]

-0.000916

2.782478

pbe

true

d5a42b4effb2779c125d87eb465610db_12_Al3Tc1

[ "Mg", "Nb", "S" ]

4

A2BC

MgNbS2

Mg1 Nb1 S2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.16186906, 3.16186906 ], [ 3.16186906, 0, 3.16186906 ], [ 3.16186906, 3.16186906, 0 ] ]

agm002696342

[ [ 0, 0, 0 ], [ 3.16186906, 3.16186906, 3.16186906 ], [ 1.58093453, 1.58093453, 1.58093453 ], [ 4.742803589999999, 4.742803589999999, 4.742803589999999 ] ]

[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Mg", "Nb", "S", "S" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.1804256, 0, 0 ], [ 0, 1.1804256, 0 ], [ 0, 0, 1.1804256 ] ]

-22.246988

[ -0.002, 0.792, -0.002, -0.002 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.999998

1.359064

pbe

true

9e292621d4b946b02a3fef92d5ec522a_225_Mg1Nb1S2

[ "Pa", "Pd", "Tl" ]

16

A14BC

PaPd14Tl

Pa1 Tl1 Pd14

3

[ 1, 1, 1 ]

3

[ [ 5.81954111, -0.01242931, 0 ], [ 0.01230802, 5.81954103, 0 ], [ 0, 0, 7.75161805 ] ]

agm005777923

[ [ 2.18693176005174, 2.17765528077656, 3.875809025 ], [ 5.10283882950435, 5.0811937194414, 3.875809025 ], [ 5.10289131614652, 5.0812459834468795, 0 ], [ 2.1869142645043502, 2.1776378594414, 0 ], [ 5.096708233057011, 2.17148716967549, 3.875809025 ], [ 5.09673140044927, 2.1714347440889803, 0 ], [ 2.19313233868864, 5.08743151588311, 3.875809025 ], [ 2.19308001205073, 5.08745490591102, 0 ], [ 3.620280413447103, 0.7382592669051349, 1.9133283950533777 ], [ 3.620280413447103, 0.7382592669051349, 5.838289654946623 ], [ 0.7536414251476774, 3.6171093657651854, 1.9133283950533777 ], [ 0.7536414251476774, 3.6171093657651854, 5.838289654946623 ], [ 3.6261157216271056, 3.610734543322629, 1.913298706356246 ], [ 3.6261157216271056, 3.610734543322629, 5.838319343643754 ], [ 0.7477652940237648, 0.7445934395656512, 1.913376222536746 ], [ 0.7477652940237648, 0.7445934395656512, 5.838241827463254 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]

[ "Pa", "Tl", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.0625, 0.875, 0.0625 ]

[ [ 6.7226114, -0.00014011, 0 ], [ -0.00014011, 6.722612, 0 ], [ 0, 0, 6.3926573 ] ]

-89.38909

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00060275, -0.00060531, 0.00414397 ], [ 0.00060275, -0.00060531, -0.00414397 ], [ -0.00060275, 0.00060531, 0.00414397 ], [ -0.00060275, 0.00060531, -0.00414397 ], [ 0.0006053, 0.00060273, 0.00414397 ], [ 0.0006053, 0.00060273, -0.00414397 ], [ -0.0006053, -0.00060273, 0.00414397 ], [ -0.0006053, -0.00060273, -0.00414397 ] ]

0

17.17164

pbe

true

781dc23b0b02131669fd05b062933bb0_123_Pa1Tl1Pd14

[ "Al", "Er", "Pu", "Tc" ]

4

ABCD

AlErPuTc

Er1 Pu1 Al1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 4.91063955, 0, 0 ], [ 2.45531977, 4.2527386, 0 ], [ 2.45531977, 1.41757953, 4.0095204 ] ]

agm001406496

[ [ 2.4553197725, 1.4175795325, 1.0023801 ], [ 0, 0, 0 ], [ 7.365959317500001, 4.2527385975, 3.0071403000000005 ], [ 4.910639545, 2.835159065, 2.0047602 ] ]

[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]

[ "Al", "Er", "Tc", "Pu" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.9422457, 0, 0 ], [ 0, 3.9422457, 0 ], [ 0, 0, 3.9422457 ] ]

-33.179785

[ 0.009, -0.02, 0.492, -5.023 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-4.769249

9.303408

pbe

true

2b606fca733041c291f981fdb0f793fd_216_Er1Pu1Al1Tc1

[ "Al", "Er", "S", "Tb" ]

10

A6B2CD

AlErS6Tb2

Tb2 Er1 Al1 S6

4

[ 1, 1, 1 ]

3

[ [ 6.72966228, -0.0001421, -0.00007208 ], [ 3.36469111, 5.82783285, 0.00011251 ], [ 3.36429168, 1.94296196, 5.90638052 ] ]

agm004960140

[ [ 6.7294707980802935, 3.8854103220640632, 2.530820181372179 ], [ 3.3642669117712676, 1.9428222854845796, 5.515249433765432 ], [ 10.093974152612711, 5.828066062332365, 3.2455972762463428 ], [ 3.3646225503809504, 1.9423845110421734, 0.23153083515036849 ], [ 5.454532910794813, 1.688812998385122, 1.4759938390350842 ], [ 5.464417406360417, 6.0881987565564035, 1.476694498449705 ], [ 9.269943593710247, 3.8789239810193377, 1.4770096921185798 ], [ 7.8094474752719805, 5.483599918289956, 4.556117916347786 ], [ 7.572971297393015, 2.1504616132596808, 4.556701196727721 ], [ 4.804772705387013, 4.022033344782271, 4.556159089889514 ] ]

[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]

[ "Tb", "Tb", "Er", "Al", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.1, 0.1, 0.6, 0.2 ]

[ [ 0.07406595, 0.01296782, 0.0070633 ], [ 0.0129678, 0.07110542, 0.01659355 ], [ 0.00706334, 0.01659352, -0.0725576 ] ]

-59.837598

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ -0.00008898, 0.00044607, 0.00070542 ], [ 0.00058935, -0.00052661, 0.00416404 ], [ 0.00011088, -0.00025808, -0.00508216 ], [ -0.00019247, 0.00000301, 0.00011951 ], [ -0.0000658, 0.00304108, 0.00160174 ], [ 0.00303936, -0.00221988, 0.00117326 ], [ -0.00273391, -0.00138016, 0.00066583 ], [ 0.00168342, 0.00046314, -0.00088905 ], [ -0.00190018, -0.00082429, -0.00109815 ], [ -0.00044166, 0.00125572, -0.00136043 ] ]

0.000001

0

pbe

true

7e2893207910043268ca14eef53e51cc_146_Tb2Er1Al1S6

[ "Al", "In", "La", "S" ]

20

A6B2CD

AlIn2LaS6

La2 Al2 In4 S12

4

[ 1, 1, 1 ]

3

[ [ 7.49850608, 0.10700762, 0.11104975 ], [ 2.54866524, 8.36799563, 0.49035313 ], [ 2.54866524, 0.17988754, 8.38041989 ] ]

agm004979911

[ [ 4.423291760000001, 7.065083609983812, 1.7993806682323665 ], [ 8.1725448, 1.5898071800161875, 7.182442101767634 ], [ 4.42329176, 1.6525586199644928, 7.014893585505148 ], [ 8.1725448, 7.002332170035506, 1.966929184494852 ], [ 5.870967019997726, 6.368224047180787, 5.6335260590586325 ], [ 2.9756165000022743, 3.2077457839828276, 2.353663109687111 ], [ 6.724869540002275, 2.286666742819212, 3.3482967109413675 ], [ 9.620220059997726, 5.447145006017171, 6.62815966031289 ], [ 5.694539671543853, 8.114724990984307, 7.481329271626499 ], [ 3.1520438484561466, 1.42593960136009, 0.5398800502730098 ], [ 6.901296888456147, 0.540165799015693, 1.5004934983735014 ], [ 9.443792711543853, 7.228951188639909, 8.44194271972699 ], [ 6.678847588251537, 7.473461580890214, 3.5606571410506453 ], [ 2.1677359317484637, 5.320152158033215, 1.326008077218986 ], [ 5.916988971748464, 1.1814292091097853, 5.421165628949355 ], [ 10.428100628251537, 3.334738631966784, 7.655814692781014 ], [ 3.5298924382068155, 6.367985298703388, 4.79390545934595 ], [ 5.316691081793185, 4.0467807119241375, 2.38501911625332 ], [ 9.065944121793185, 2.286905491296611, 4.18791731065405 ], [ 7.279145478206815, 4.608110078075862, 6.59680365374668 ] ]

[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}]

[ "La", "La", "Al", "Al", "In", "In", "In", "In", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.1, 0.6 ]

[ [ 0.9088285, 0.02706686, 0.02808929 ], [ 0.02706688, 0.92581916, 0.02773186 ], [ 0.02808932, 0.02773186, 0.9278761 ] ]

-98.330005

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0.00129401, -0.00124691 ], [ 0, -0.00129401, 0.00124691 ], [ 0, -0.00360666, 0.00347538 ], [ 0, 0.00360666, -0.00347538 ], [ -0.00220068, 0.00236681, 0.00045356 ], [ 0.00220068, -0.00036553, -0.00238199 ], [ 0.00220068, -0.00236681, -0.00045356 ], [ -0.00220068, 0.00036553, 0.00238199 ], [ 0.00137287, -0.00130333, -0.00193614 ], [ -0.00137287, 0.00188651, 0.00137419 ], [ -0.00137287, 0.00130333, 0.00193614 ], [ 0.00137287, -0.00188651, -0.00137419 ], [ 0.00225442, -0.00186378, 0.00044104 ], [ -0.00225442, -0.00050981, 0.00184616 ], [ -0.00225442, 0.00186378, -0.00044104 ], [ 0.00225442, 0.00050981, -0.00184616 ], [ 0.00262771, 0.00110587, 0.00118027 ], [ -0.00262771, -0.00113847, -0.00114885 ], [ -0.00262771, -0.00110587, -0.00118027 ], [ 0.00262771, 0.00113847, 0.00114885 ] ]

0.000002

0

pbe

true

34a6b19c6524c80c33463c878a6da5e9_15_La2Al2In4S12

[ "Al", "Np", "Se", "Tl" ]

12

A6B3C2D

AlNp2Se6Tl3

Np2 Al1 Tl3 Se6

4

[ 1, 1, 1 ]

3

[ [ 7.14153782, 0.00861785, -0.00137425 ], [ -3.56156621, 6.19006323, -0.00137425 ], [ -1.19514875, -2.06938679, 7.71108953 ] ]

agm004638183

[ [ 0.01975950690026804, 4.121712848189468, -0.00137425 ], [ 3.5602121030997322, 2.0769682318105325, -0.00137425 ], [ 0, 0, 0 ], [ -2.3020733679803795, 4.082843627946457, 3.854170515 ], [ 4.68689622798038, 0.0464506620535432, 3.854170515 ], [ 1.19241143, 2.0646471450000004, 3.854170515 ], [ 3.4820131052501253, 2.2253851931582354, 6.240690431879781 ], [ 2.470141342507647, 4.277022297938353, 1.5357056879989692 ], [ -1.097190245250125, 1.9039090968417645, 1.4676505981202188 ], [ 0.1873936836533127, 4.128151899471178, 6.240690431879781 ], [ -0.08531848250764687, -0.1477280079383524, 6.172635342001031 ], [ 2.197429176346686, 0.0011423905288219314, 1.4676505981202188 ] ]

[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}]

[ "Np", "Np", "Al", "Tl", "Tl", "Tl", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.16666666666666666, 0.5, 0.25 ]

[ [ 2.806811, 0.0012625, 0.01160195 ], [ 0.0012625, 2.8082678, 0.02008865 ], [ 0.01160211, 0.02008892, 2.7974937 ] ]

-66.911279

[ -3.869, -3.869, -0.061, -0.008, -0.008, -0.007, 0.066, 0.06, 0.066, 0.066, 0.06, 0.066 ]

[ [ 0.00084365, -0.00048724, 0 ], [ -0.00084365, 0.00048724, 0 ], [ 0, 0, 0 ], [ 0.00288237, -0.00166468, 0 ], [ -0.00288237, 0.00166468, 0 ], [ 0, 0, 0 ], [ -0.00158532, 0.00236931, 0.00127975 ], [ 0.00127831, 0.00221338, -0.00108249 ], [ 0.00158532, -0.00236931, -0.00127975 ], [ 0.00284449, -0.00018907, 0.00127975 ], [ -0.00127831, -0.00221338, 0.00108249 ], [ -0.00284449, 0.00018907, -0.00127975 ] ]

-8.014027

21.050901

pbe

true

e301c712e1c38ad4316970bf318e5d99_12_Np2Al1Tl3Se6