LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Ac", "Br", "Pd", "Se" ]

8

A4B2CD

Ac4Br2PdSe

Ac4 Pd1 Se1 Br2

4

[ 1, 1, 1 ]

3

[ [ 4.3653883, -0.00000159, -0.00000126 ], [ 0.00004701, 8.0930352, -0.26756882 ], [ 0.00004167, 2.74829014, 7.56281792 ] ]

agm004854140

[ [ 0.00007899927890579999, 7.902392592452682, 5.693661752892117 ], [ 4.365393615340804, 2.9389391746664972, 1.6015743415290327 ], [ 2.1827474978898427, 6.5507334474627505, 1.738337987278775 ], [ 2.1827251167271973, 4.290595647283898, 5.556902022335745 ], [ 2.1827549596613802, 6.79481771040932, 7.42902869723907 ], [ 0.000046522599604999996, 5.4206264790936345, 3.6476601880929294 ], [ 0.00004167000534, 2.74829548474506, 7.56281008961326 ], [ 2.1827149850053402, 1.37414961974506, 3.78140049961326 ] ]

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

[ "Ac", "Ac", "Ac", "Ac", "Pd", "Se", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 0.52734333, 0.0000031, 0.00000167 ], [ 0.0000031, 0.53793156, 0.03090485 ], [ 0.00000167, 0.03090336, 0.48925185 ] ]

-38.615852

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

[ [ -2e-8, -0.00238367, -0.0010905 ], [ 2e-8, 0.00238367, 0.0010905 ], [ 1e-8, 0.00004831, 0.00372201 ], [ -1e-8, -0.00004831, -0.00372201 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000007

5.41662

pbe

true

bb0421ce92a62fc8c5cb872d0f7f99a6_10_Ac4Pd1Se1Br2

[ "Ba", "O", "Sr", "U" ]

15

A9B3C2D

Ba3O9SrU2

Ba3 Sr1 U2 O9

4

[ 1, 1, 1 ]

3

[ [ 6.33879953, 0, 0 ], [ -3.16939977, 5.48956142, 0 ], [ 0, 0, 7.75346327 ] ]

agm004674407

[ [ -3.502733103187611e-8, 3.6597076316318717, 5.043795642080163 ], [ 0, 0, 0 ], [ 3.169399795027331, 1.8298537883681285, 2.709667627919837 ], [ 0, 0, 3.876731635 ], [ -3.502733103187611e-8, 3.6597076316318717, 1.2565481223026214 ], [ 3.169399795027331, 1.8298537883681285, 6.496915147697378 ], [ 4.643392132489029, 0.9788439163826569, 5.281379434569219 ], [ 3.1693997617831013, 3.5318735872346867, 5.281379434569219 ], [ 1.6954073957278715, 0.9788439163826569, 5.281379434569219 ], [ 1.473992364272128, 4.510717503617344, 2.472083835430782 ], [ -1.7831004757603762e-9, 1.9576878327653138, 2.472083835430782 ], [ -1.4739923724890283, 4.510717503617344, 2.472083835430782 ], [ 3.169399765, 0, 0 ], [ -1.584699885, 2.74478071, 0 ], [ 1.58469988, 2.74478071, 0 ] ]

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

[ "Ba", "Ba", "Ba", "Sr", "U", "U", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.06666666666666667, 0.13333333333333333 ]

[ [ 0.54499936, 0, 0 ], [ 0, 0.54499936, 0 ], [ 0, 0, 0.60185677 ] ]

-120.759566

[ 0.008, 0.011, 0.008, -0.005, 1.047, 1.047, -0.023, -0.023, -0.023, -0.023, -0.023, -0.023, -0.029, -0.029, -0.029 ]

[ [ 0, 0, -0.00378895 ], [ 0, 0, 0 ], [ 0, 0, 0.00378895 ], [ 0, 0, 0 ], [ 0, 0, -0.00425059 ], [ 0, 0, 0.00425059 ], [ -0.00137905, 0.0007962, -0.00338128 ], [ 0, -0.0015924, -0.00338128 ], [ 0.00137905, 0.0007962, -0.00338128 ], [ -0.00137905, -0.0007962, 0.00338128 ], [ 0, 0.0015924, 0.00338128 ], [ 0.00137905, -0.0007962, 0.00338128 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.999999

-0.419802

pbe

true

f9123c8379ff9588f17268e39522b58e_164_Ba3Sr1U2O9

[ "Br", "Pb", "Sb", "Te" ]

5

A2BCD

BrPbSb2Te

Sb2 Te1 Pb1 Br1

4

[ 1, 1, 1 ]

3

[ [ 5.5039809, 0, 0 ], [ 0, 5.5039809, 0 ], [ 0, 0, 5.80869111 ] ]

agm001783085

[ [ 2.75199045, 2.75199045, 2.904345555 ], [ 0, 2.75199045, 0 ], [ 2.75199045, 0, 0 ], [ 0, 0, 2.904345555 ], [ 0, 0, 0 ] ]

[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Pb", "Sb", "Sb", "Te", "Br" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.88067025, 0, 0 ], [ 0, 0.88067025, 0 ], [ 0, 0, 1.1552314 ] ]

-13.486815

[ 0, 0, 0, 0, 0 ]

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

0.000001

5.138653

pbe

true

b070edb36b65d6fc165fa2e28b7f3b18_123_Sb2Te1Pb1Br1

[ "C", "Si", "Sm", "Zn" ]

7

A2B2C2D

CSi2Sm2Zn2

Sm2 Zn2 Si2 C1

4

[ 1, 1, 1 ]

3

[ [ 3.95183087, -0.00162826, -0.00367347 ], [ 1.97353374, 5.61426623, 0.00930413 ], [ 1.97010715, 1.00588639, 5.72471763 ] ]

agm002258957

[ [ 0, 0, 0 ], [ 3.9440103116598393, 4.734192837567225, 5.101538091321476 ], [ 3.95146144834016, 1.8843315224327757, 0.6288101986785231 ], [ 1.9761916846650722, 2.501759428762918, 1.9754275287126206 ], [ 5.919280075334928, 4.116764931237082, 3.754920761287379 ], [ 3.9479605734331393, 1.6473560429776146, 4.134250019181982 ], [ 3.94751118656686, 4.971168317022385, 1.5960982708180176 ] ]

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

[ "C", "Zn", "Zn", "Si", "Si", "Sm", "Sm" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.2857142857142857, 0.2857142857142857, 0.2857142857142857 ]

[ [ 2.94761, 0.14601837, 0.72207284 ], [ 0.14601831, 0.46888047, -0.37133127 ], [ 0.7220728, -0.3713315, -3.1888871 ] ]

-34.294659

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

[ [ 0, 0, 0 ], [ 0.00388301, -0.02175283, -0.03691775 ], [ -0.00388301, 0.02175283, 0.03691775 ], [ 0.01335287, -0.00651531, -0.00122821 ], [ -0.01335287, 0.00651531, 0.00122821 ], [ 0.00777381, -0.00487093, 0.01362249 ], [ -0.00777381, 0.00487093, -0.01362249 ] ]

0

0.682749

pbe

true

04251860105a8ab319a22d87c05f6739_12_Sm2Zn2Si2C1

[ "Cl", "Ge", "Pm", "Se" ]

12

A6B3C2D

ClGe2Pm6Se3

Pm6 Ge2 Se3 Cl1

4

[ 1, 1, 1 ]

3

[ [ 4.2102755, 0, 0 ], [ 0, 8.48369638, 0.34502192 ], [ -2.10513775, -2.40137389, 8.87659746 ] ]

agm004594875

[ [ -1.5021502086014495e-17, 6.072509743025721, 6.121588778609727 ], [ 2.1051356659136276, 4.098188464271795, 3.200405357335306 ], [ 2.1051377499999995, 0.009812746974278119, 3.1000306013902725 ], [ 0.000002105137750003236, 2.254503552688528, 0.19953758633601398 ], [ 2.1051356448622496, 3.8278189373114717, 9.022081793663984 ], [ 0.000002084086372548116, 1.9841340257282059, 6.021214022664693 ], [ 2.10513775, 4.068375116910598, 6.162871485588387 ], [ -3.73879499622376e-17, 2.013947373089402, 3.0587478944116118 ], [ 2.10513775, 4.24184819, 0.17251096 ], [ 2.1051377289486224, -0.2370031203586276, 6.0522666628190525 ], [ 2.1051377436527653e-8, 6.319325610358627, 3.1693527171809475 ], [ 2.10513775, 0, 0 ] ]

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

[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Ge", "Ge", "Se", "Se", "Se", "Cl" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.16666666666666666, 0.5, 0.25 ]

[ [ 0.92055637, 0, 0 ], [ 0, 0.88774914, 0.00430157 ], [ 0, 0.00430162, 0.8347381 ] ]

-68.225305

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

[ [ 0, -0.00200861, -0.00074819 ], [ 0, -0.00183787, 0.00162704 ], [ 0, 0.00200861, 0.00074819 ], [ 0, 0.00232847, -0.00118784 ], [ 0, -0.00232847, 0.00118784 ], [ 0, 0.00183787, -0.00162704 ], [ 0, -0.00197967, 0.00006777 ], [ 0, 0.00197967, -0.00006777 ], [ 0, 0, 0 ], [ 0, 0.00132213, -0.00158826 ], [ 0, -0.00132213, 0.00158826 ], [ 0, 0, 0 ] ]

-0

4.114024

pbe

true

de040d5ae0310e3b3f2e1d9dbeb73a1e_12_Pm6Ge2Se3Cl1

[ "Er", "Na", "Pb", "Pr" ]

4

ABCD

ErNaPbPr

Na1 Pr1 Er1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 5.48308741, 0, 0 ], [ 2.74154371, 4.74849299, 0 ], [ 2.74154371, 1.582831, 4.47692213 ] ]

agm001387676

[ [ 5.483087415000001, 3.165661995, 2.238461065 ], [ 8.2246311225, 4.7484929925, 3.3576915975 ], [ 0, 0, 0 ], [ 2.7415437075000004, 1.5828309975, 1.1192305325 ] ]

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

[ "Pb", "Pr", "Na", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.8774706, 0, 0 ], [ 0, 1.8774706, 0 ], [ 0, 0, 1.8774706 ] ]

-15.002754

[ 0, 0.003, 0, 0.004 ]

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

0.012258

3.649067

pbe

true

86b54812f6a002e66552a72d7a4139c7_216_Na1Pr1Er1Pb1

[ "K", "Pu", "Se", "Tl" ]

16

A8B4C3D

K4Pu3Se8Tl

K4 Pu3 Tl1 Se8

4

[ 1, 1, 1 ]

3

[ [ 8.69744244, 0, 0 ], [ 0, 9.07087978, 0.24769911 ], [ -4.34872122, -4.33750279, 6.15779849 ] ]

agm004723221

[ [ 4.34872122, 0, 0 ], [ 2.17436061, -2.168751395, 3.078899245 ], [ 0, 0, 0 ], [ -2.17436061, -2.168751395, 3.078899245 ], [ 4.34872122, 4.53543989, 0.123849555 ], [ 2.17436061, 2.366688495, 3.2027488 ], [ -2.17436061, 2.366688495, 3.2027488 ], [ 0, 4.53543989, 0.123849555 ], [ -2.0178311728676808, 2.2285354368472445, 6.065838255233274 ], [ 4.348721228971908e-8, 4.241053353137637, 3.20864139154308 ], [ -3.7817131474480443e-17, 0.3846288910783115, 3.3420536063920223 ], [ 2.017831172867681, 2.2285354368472445, 6.065838255233274 ], [ 2.3308900471323195, 2.504841553152755, 0.33965934476672643 ], [ 4.34872122, 4.348748098921689, 3.063443993607978 ], [ 4.348721176512788, 0.49232363686236286, 3.1968562084569205 ], [ 6.36655239286768, 2.504841553152755, 0.33965934476672643 ] ]

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

[ "K", "K", "K", "K", "Pu", "Pu", "Pu", "Tl", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.25, 0.1875, 0.5, 0.0625 ]

[ [ 1.904665, 0, 0 ], [ 0, 1.9508522, 0.03920791 ], [ 0, 0.03920765, 1.9302804 ] ]

-97.850599

[ 0.004, 0.004, 0.004, 0.004, -4.922, -4.92, -4.92, 0.028, 0.139, 0.139, 0.122, 0.139, 0.139, 0.122, 0.139, 0.139 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00251441, -0.01072679, 0.00956446 ], [ 0, 0.01110632, -0.00561177 ], [ 0, -0.0068288, 0.012591 ], [ -0.00251441, -0.01072679, 0.00956446 ], [ 0.00251441, 0.01072679, -0.00956446 ], [ 0, 0.0068288, -0.012591 ], [ 0, -0.01110632, 0.00561177 ], [ -0.00251441, 0.01072679, -0.00956446 ] ]

-13.415695

32.48799

pbe

true

beadfd208ad518df9b21711c7a9e3742_166_K4Pu3Tl1Se8

[ "I", "Tl" ]

8

AB

ITl

Tl4 I4

2

[ 1, 1, 1 ]

3

[ [ 7.91363, 0, 0 ], [ 0, 7.91363, 0 ], [ 0, 0, 7.91363 ] ]

agm004466510

[ [ 0, 0, 0 ], [ 0, 3.956815, 3.956815 ], [ 3.956815, 0, 3.956815 ], [ 3.956815, 3.956815, 0 ], [ 1.9784075, 1.9784075, 1.9784075 ], [ 1.9784075, 5.9352225, 5.9352225 ], [ 5.9352225, 1.9784075, 5.9352225 ], [ 5.9352225, 5.9352225, 1.9784075 ] ]

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

[ "Tl", "Tl", "Tl", "Tl", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 1.1566558, 0, 0 ], [ 0, 1.1566558, 0 ], [ 0, 0, 1.1566558 ] ]

-20.339781

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

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

-0.000001

0

pbe

true

e021a7710d3361092e672b2de54623ba_216_Tl4I4

[ "Ac", "Ge", "Zn" ]

18

A5B2C2

Ac5Ge2Zn2

Ac10 Zn4 Ge4

3

[ 1, 1, 1 ]

3

[ [ 8.41465272, 0, 0 ], [ 0, 8.3123825, 0 ], [ 0, -4.15619125, 8.49336477 ] ]

agm003315428

[ [ 0, 0, 0 ], [ 4.20732636, 4.15619125, 0 ], [ 7.0036474006106495, 5.587783387737213, 2.501203771757245 ], [ 1.4110053193893504, 2.7245990291389623, 2.501203771757245 ], [ 2.7963210406106493, 6.880790279138963, 2.501203771757245 ], [ 5.61833167938935, 1.4315921377372125, 2.501203771757245 ], [ 1.4110053193893504, -1.4315921377372125, 5.992160998242754 ], [ 7.0036474006106495, 1.4315922208610377, 5.992160998242754 ], [ 5.61833167938935, -2.724599029138963, 5.992160998242754 ], [ 2.7963210406106493, 2.7245991122627875, 5.992160998242754 ], [ 5.169200852657259, 3.2087133912344257, 8.49336477 ], [ 3.2454518673427413, 0.947477858765575, 0 ], [ 0.9618744926572583, 5.103669108765574, 0 ], [ 7.4527782273427405, -0.9474778587655752, 8.49336477 ], [ 0, -4.1561912441065484e-8, 3.4114473565939827 ], [ 4.20732636, 4.156191208438088, 3.4114473565939827 ], [ 0, 4.156191291561913, 5.081917413406016 ], [ 4.20732636, 4.1561912671780444e-8, 5.081917413406016 ] ]

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

[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Zn", "Zn", "Zn", "Zn", "Ge", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.5555555555555556, 0.2222222222222222, 0.2222222222222222 ]

[ [ 1.0804942, 0, 0 ], [ 0, 1.129853, 0 ], [ 0, 0, 1.0729948 ] ]

-72.193599

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0000371, 0.00038742, -0.00009134 ], [ 0.0000371, -0.00038742, -0.00009134 ], [ -0.0000371, -0.00038742, -0.00009134 ], [ 0.0000371, 0.00038742, -0.00009134 ], [ 0.0000371, -0.00038742, 0.00009134 ], [ -0.0000371, 0.00038742, 0.00009134 ], [ 0.0000371, 0.00038742, 0.00009134 ], [ -0.0000371, -0.00038742, 0.00009134 ], [ 0.00015271, 0.00310125, 0 ], [ -0.00015271, -0.00310125, 0 ], [ 0.00015271, -0.00310125, 0 ], [ -0.00015271, 0.00310125, 0 ], [ 0, 0, 0.00242348 ], [ 0, 0, 0.00242348 ], [ 0, 0, -0.00242348 ], [ 0, 0, -0.00242348 ] ]

0.000004

19.729652

pbe

true

065b60949fc74915124a1e3267e6e431_64_Ac10Zn4Ge4

[ "Al", "Hg", "Tl" ]

6

ABC

AlHgTl

Al2 Tl2 Hg2

3

[ 1, 1, 1 ]

3

[ [ 5.56048475, 0.05676019, -0.10844888 ], [ -0.07786198, 7.47663889, -0.14852051 ], [ 2.89569762, -3.62998527, 3.58010894 ] ]

agm003033143

[ [ 6.983441757708539, 2.9626532773229766, 2.324607885256697 ], [ 4.224769235188614, 0.8763907643278184, 2.4198402959024894 ], [ 4.151184666340409, 3.335481031667534, 0.2543095556574883 ], [ 1.3990228801388782, 0.3464596766745172, 0.3665314165592048 ], [ 5.629329293429729, -1.8380544348918653, 1.7760753905338422 ], [ 2.8470246830429984, -1.8622564263365395, 1.8263982507620002 ] ]

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

[ "Tl", "Tl", "Hg", "Hg", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.168221, 0.0142826, -0.6771455 ], [ 0.01428251, 5.3332696, -0.52602 ], [ -0.67714477, -0.52601975, 4.883645 ] ]

-12.123621

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

[ [ -0.00133316, -0.00656307, 0.00674207 ], [ -0.0033484, 0.0043882, -0.00317614 ], [ -0.00010937, -0.00319207, -0.00016577 ], [ 0.00507464, 0.00182369, -0.00321083 ], [ -0.00505346, 0.00179876, 0.00211626 ], [ 0.00476975, 0.00174448, -0.00230559 ] ]

0

2.524861

pbe

true

0a7c37442dd7e92618285d32704599ae_8_Al2Tl2Hg2

[ "Au", "Bi", "In" ]

7

A3B2C2

Au3Bi2In2

In2 Bi2 Au3

3

[ 1, 1, 1 ]

3

[ [ 4.2651127, 5e-8, -1.13695543 ], [ -0.67229015, 4.9951518, -2.52198862 ], [ 0.25293094, -1.81300358, 9.51725695 ] ]

agm005551628

[ [ 1.919919224404367, -1.3915595798657172, 7.202265543707751 ], [ 1.9258342655956335, 4.573707849865718, -1.343952643707751 ], [ 0.25908342144814495, 2.7055477544676236, 0.9719117590898129 ], [ 3.5866700685518556, 0.47660051553237653, 4.886401140910188 ], [ 0, 0, 0 ], [ 0.975808671875857, 0.8254046536086838, 3.660601492963959 ], [ 2.869944818124144, 2.3567436163913165, 2.1977114070360417 ] ]

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

[ "In", "In", "Bi", "Bi", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.2857142857142857, 0.2857142857142857 ]

[ [ 3.5855384, -0.00808719, -0.07785419 ], [ -0.00808719, 3.6239483, -0.03033651 ], [ -0.07785419, -0.03033652, 3.3142314 ] ]

-23.551116

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

[ [ -0.00040902, -0.00198777, -0.00153436 ], [ 0.00040902, 0.00198777, 0.00153436 ], [ -0.00018249, 0.00484984, -0.00068458 ], [ 0.00018249, -0.00484984, 0.00068458 ], [ 0, 0, 0 ], [ -0.00084592, -0.00072373, -0.00317332 ], [ 0.00084592, 0.00072373, 0.00317332 ] ]

0

2.520933

pbe

true

262989352748df7f69b9a5a0faba86a2_12_In2Bi2Au3

[ "Au", "Mn", "Sr" ]

4

A2BC

AuMn2Sr

Sr1 Mn2 Au1

3

[ 1, 1, 1 ]

3

[ [ 4.72930901, 0, 0 ], [ 0, 3.79003856, -0.05187129 ], [ 0, 1.14936596, 5.34127516 ] ]

agm004103408

[ [ 2.364654505, 3.70455339, 3.9670529025000003 ], [ 0, 4.49568398437991, 5.039164309083333 ], [ 0, 2.91342279562009, 2.8949414959166684 ], [ 2.364654505, 1.23485113, 1.3223509675 ] ]

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

[ "Au", "Mn", "Mn", "Sr" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.394896, 0, 0 ], [ 0, 2.6746218, 0.04299938 ], [ 0, 0.04299944, 2.6870093 ] ]

-21.918798

[ 0.057, 3.893, 3.893, -0.026 ]

[ [ 0, 0, 0 ], [ 0, -0.00636193, 0.00149513 ], [ 0, 0.00636193, -0.00149513 ], [ 0, 0, 0 ] ]

8.239209

3.681266

pbe

true

703c64f95ea1fb09025290c988bd3ef1_10_Sr1Mn2Au1

[ "Ba", "I", "Rh" ]

8

A2BC

Ba2IRh

Ba4 Rh2 I2

3

[ 1, 1, 1 ]

3

[ [ 8.4564809, 0, 0 ], [ 0, 8.4564809, 0 ], [ 4.22824045, 4.22824045, 4.91770898 ] ]

agm002880532

[ [ 0, 0, 0 ], [ 8.4564809, 4.22824045, 2.45885449 ], [ 4.22824045, 4.22824045, 0 ], [ 4.22824045, 8.4564809, 2.45885449 ], [ 5.804671573416829, 2.114120225, 1.229427245 ], [ 2.651809326583172, 6.342360675000001, 1.229427245 ], [ 6.342360675, 6.8800497765831725, 3.6882817349999995 ], [ 10.570601125000001, 10.032912023416829, 3.6882817349999995 ] ]

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

[ "I", "I", "Rh", "Rh", "Ba", "Ba", "Ba", "Ba" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.3582418, 0, 0 ], [ 0, 1.3582418, 0 ], [ 0, 0, 1.3288096 ] ]

-30.385098

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00557656, 0, 0 ], [ -0.00557656, 0, 0 ], [ 0, -0.00557656, 0 ], [ 0, 0.00557656, 0 ] ]

0

pbe

true

30de3ae8b09444163bcf93b78a0200c8_122_Ba4Rh2I2

[ "Br", "Co", "Os" ]

4

A2BC

BrCo2Os

Co2 Os1 Br1

3

[ 1, 1, 1 ]

3

[ [ 2.91104519, 0, 0 ], [ 0, 4.48043906, 0 ], [ 0, 0, 4.32897498 ] ]

agm004320616

[ [ 0, 2.24021953, 2.16448749 ], [ 0, 0, 0 ], [ 1.455522595, 2.24021953, 0 ], [ 1.455522595, 0, 2.16448749 ] ]

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

[ "Br", "Co", "Co", "Os" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.2511406, 0, 0 ], [ 0, 3.844022, 0 ], [ 0, 0, 3.9991167 ] ]

-22.897649

[ 0.079, 1.761, 1.812, 0.746 ]

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

4.344914

4.747868

pbe

true

372fb68a43695311e009489eb7f99ffa_47_Co2Os1Br1

[ "Cl", "K", "Ti" ]

4

A2BC

Cl2KTi

K1 Ti1 Cl2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.58647329, 3.58647329 ], [ 3.58647329, 0, 3.58647329 ], [ 3.58647329, 3.58647329, 0 ] ]

agm002659412

[ [ 0, 0, 0 ], [ 1.793236645, 1.793236645, 1.793236645 ], [ 5.379709934999999, 5.379709934999999, 5.379709934999999 ], [ 3.58647329, 3.58647329, 3.58647329 ] ]

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

[ "K", "Cl", "Cl", "Ti" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.9220298, 0, 0 ], [ 0, 0.9220298, 0 ], [ 0, 0, 0.9220298 ] ]

-15.448194

[ 0.035, -0.023, -0.023, 2.253 ]

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

2.999332

4.339915

pbe

true

28c75f0b3dbcccc0f33925dc62ab9add_225_K1Ti1Cl2

[ "Cr", "Re", "Ta" ]

5

A3BC

CrRe3Ta

Ta1 Cr1 Re3

3

[ 1, 1, 1 ]

3

[ [ 4.69468072, 0, 0 ], [ 0, 4.69468072, 0 ], [ 0, 0, 4.69468072 ] ]

agm002460364

[ [ 0, 2.34734036, 0 ], [ 0, 0, 2.34734036 ], [ 2.34734036, 0, 0 ], [ 2.34734036, 2.34734036, 2.34734036 ], [ 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": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}]

[ "Re", "Re", "Re", "Cr", "Ta" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 7.638614, 0, 0 ], [ 0, 7.638614, 0 ], [ 0, 0, 7.638614 ] ]

-45.557285

[ 0.002, -0.044, -0.004, -0.04, -0.007 ]

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

-0.096375

9.151206

pbe

true

12294ddcd14450ec19a99b9d1d065a6d_221_Ta1Cr1Re3

[ "Cu", "Li", "Se" ]

4

A2BC

Cu2LiSe

Li1 Cu2 Se1

3

[ 1, 1, 1 ]

3

[ [ 2.67926406, 0.21512099, 0 ], [ -0.55047528, 2.63091427, 0 ], [ 0, 0, 8.48458351 ] ]

agm003783024

[ [ 0, 0, 0.19026084600329302 ], [ 0, 0, 4.052030908996707 ], [ 1.06439439, 1.42301763, 2.1211458775 ], [ 1.06439439, 1.42301763, 6.3634376325 ] ]

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

[ "Cu", "Cu", "Li", "Se" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -3.953788, 0.305891, 0 ], [ 0.305891, -3.7736356, 0 ], [ 0, 0, -3.3662758 ] ]

-12.830406

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.01941621 ], [ 0, 0, 0.01941621 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

0.779065

pbe

true

4ec665e0c11252fa1331dd44cf3730d4_65_Li1Cu2Se1

[ "Dy", "Ge", "Os" ]

16

A3B3C2

Dy3Ge3Os2

Dy6 Ge6 Os4

3

[ 1, 1, 1 ]

3

[ [ 4.28385081, 0, 0 ], [ -2.14192591, 5.42837763, 0 ], [ 0, 0, 13.90426282 ] ]

agm005579362

[ [ 2.141922835640403, 4.594602385190914, 5.368022083940477 ], [ 0.0000020643595967011396, 0.8337752448090857, 12.320153493940477 ], [ 2.141922835640403, 4.594602385190914, 1.5841093260595231 ], [ 0.0000020643595967011396, 0.8337752448090857, 8.536240736059522 ], [ 2.1419252562136375, 1.5993436846700897, 3.476065705 ], [ -3.5621363768223945e-7, 3.82903394532991, 10.428197115 ], [ 2.141927451413722, 1.2569213523508083, 6.394630954461267 ], [ -0.0000025514137220040864, 4.171456277649192, 13.346762364461267 ], [ 2.141927451413722, 1.2569213523508083, 0.557500455538733 ], [ 0.0000017324370878567364, 4.171456277649192, 7.509631865538734 ], [ 0.0000018039629420089905, 3.6328472751067378, 3.476065705 ], [ 2.1419230960370577, 1.795530354893262, 10.428197115 ], [ 2.1419251369194345, 3.1119095959658813, 12.73950898048687 ], [ -2.3691943421953336e-7, 2.316468034034119, 5.787377570486869 ], [ 2.1419251369194345, 3.1119095959658813, 8.11688524951313 ], [ -2.3691943421953336e-7, 2.316468034034119, 1.164753839513131 ] ]

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

[ "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Os", "Os", "Os", "Os" ]

2023-11-16 06:57:59

[ 0.375, 0.375, 0.25 ]

[ [ 2.331442, -2.3e-7, 0 ], [ -2.3e-7, 2.4210017, 0 ], [ 0, 0, 2.456028 ] ]

-110.569402

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

[ [ 0, -0.00007542, -0.00037462 ], [ 0, 0.00007542, -0.00037462 ], [ 0, -0.00007542, 0.00037462 ], [ 0, 0.00007542, 0.00037462 ], [ 0, 0.00097595, 0 ], [ 0, -0.00097595, 0 ], [ 0, 0.00360295, -0.00097543 ], [ 0, -0.00360295, -0.00097543 ], [ 0, 0.00360295, 0.00097543 ], [ 0, -0.00360295, 0.00097543 ], [ 0, -0.00584303, 0 ], [ 0, 0.00584303, 0 ], [ 0, 0.00238312, 0.00190048 ], [ 0, -0.00238312, 0.00190048 ], [ 0, 0.00238312, -0.00190048 ], [ 0, -0.00238312, -0.00190048 ] ]

-0

7.547244

pbe

true

ab10f9a6d8732b890d2e92cea61af9d6_63_Dy6Ge6Os4

[ "Ga", "Na", "Sn" ]

14

A3B3C

Ga3NaSn3

Na2 Ga6 Sn6

3

[ 1, 1, 1 ]

3

[ [ 8.2667083, 0.0000681, 0 ], [ 4.13329518, 7.15921344, 0 ], [ 4.13333449, 2.38642718, 6.39356119 ] ]

agm003543681

[ [ 4.133334451999111, 2.3864271561357286, 0.0016838722106103001 ], [ 12.40000351800089, 7.159281563864273, 6.3918773177893895 ], [ 5.521667401154659, 4.753741652028158, 1.66349458844992 ], [ 9.655721866666605, 2.405169609423774, 1.66349458844992 ], [ 9.62261768957691, 7.159651818548069, 1.66349458844992 ], [ 6.9107202804230905, 2.386056901451932, 4.73006660155008 ], [ 6.877616103333396, 7.140539110576227, 4.73006660155008 ], [ 11.011670568845343, 4.791967067971842, 4.73006660155008 ], [ 9.613470923714516, 7.202659344053998, 4.628840863687464 ], [ 9.69754085694592, 2.391587176960316, 4.628840863687464 ], [ 5.488995172099717, 4.724316558985686, 4.628840863687464 ], [ 11.044342797900281, 4.821392161014313, 1.7647203263125355 ], [ 6.83579711305408, 7.154121543039683, 1.7647203263125355 ], [ 6.919867046285484, 2.3430493759460025, 1.7647203263125355 ] ]

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

[ "Na", "Na", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ [ 2.9169688, 0.00000124, 0 ], [ -0.00000124, 2.9169688, 0 ], [ 0, 0, 2.9199507 ] ]

-44.16623

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

[ [ 0, 0, 0.00001784 ], [ 0, 0, -0.00001784 ], [ -0.00045935, 0.00094917, 0.00215234 ], [ -0.00059233, -0.00087239, 0.00215234 ], [ 0.00105168, -0.00007678, 0.00215234 ], [ -0.00105168, 0.00007678, -0.00215234 ], [ 0.00059233, 0.00087239, -0.00215234 ], [ 0.00045935, -0.00094917, -0.00215234 ], [ 0.00055599, -0.00085629, -0.00333608 ], [ -0.00101956, -0.00005336, -0.00333608 ], [ 0.00046357, 0.00090965, -0.00333608 ], [ -0.00046357, -0.00090965, 0.00333608 ], [ 0.00101956, 0.00005336, 0.00333608 ], [ -0.00055599, 0.00085629, 0.00333608 ] ]

0.000001

6.525006

pbe

true

e6173994d5410d1c66f35aa3b18e36c5_148_Na2Ga6Sn6

[ "H", "Si", "Zr" ]

5

A2B2C

H2Si2Zr

Zr1 Si2 H2

3

[ 1, 1, 1 ]

3

[ [ 3.60882376, 0, 0 ], [ 0, 3.60882376, 0 ], [ 1.80441188, 1.80441188, 4.23489349 ] ]

agm002924431

[ [ 3.60882376, 1.80441188, 2.117446745 ], [ 1.80441188, 3.60882376, 2.117446745 ], [ 1.80441188, 1.80441188, 1.2967612302113631 ], [ 3.60882376, 3.60882376, 2.9381322597886372 ], [ 0, 0, 0 ] ]

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

[ "H", "H", "Si", "Si", "Zr" ]

2023-11-16 06:57:59

[ 0.4, 0.4, 0.2 ]

[ [ 8.279826, 0, 0 ], [ 0, 8.279826, 0 ], [ 0, 0, 5.027876 ] ]

-24.852582

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.02241545 ], [ 0, 0, 0.02241545 ], [ 0, 0, 0 ] ]

0

1.185387

pbe

true

d3a1381478751c133852579be94f4d78_139_Zr1Si2H2

[ "Hg", "Ho", "Pr" ]

8

A5B2C

Hg2Ho5Pr

Pr1 Ho5 Hg2

3

[ 1, 1, 1 ]

3

[ [ 3.73529242, 0, 0 ], [ 1.86764621, 8.01026711, -0.41798776 ], [ 1.86764621, 2.01136484, 7.76488921 ] ]

agm003480956

[ [ 0, 0, 0 ], [ 1.86764621, 5.010815975, 3.673450725 ], [ 3.73529055235379, 4.978892736665695, 0.8359193835144624 ], [ 3.7352942876462096, 5.042739213334304, 6.510982066485538 ], [ 3.7352942876462096, 7.7264822792735615, 2.850189084826988 ], [ 3.73529055235379, 2.2951496707264383, 4.496712365173011 ], [ 5.60293863, 7.6024062892661775, 5.573356721616463 ], [ 1.8676462100000002, 2.4192256607338214, 1.7735447283835364 ] ]

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

[ "Pr", "Ho", "Ho", "Ho", "Ho", "Ho", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.25, 0.625, 0.125 ]

[ [ 1.3066331, 0, 0 ], [ 0, 1.1141076, -0.04315045 ], [ 0, -0.04315045, 1.1413338 ] ]

-29.654481

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00169733, -0.00117773 ], [ 0, 0.00169733, 0.00117773 ], [ 0, 0.00163383, 0.00126435 ], [ 0, -0.00163383, -0.00126435 ], [ 0, -0.00298666, -0.00218953 ], [ 0, 0.00298666, 0.00218953 ] ]

0.00003

8.702186

pbe

true

bdfa52a426fed1484acab8682dcc0f7a_71_Pr1Ho5Hg2

[ "I", "La", "N" ]

10

A2B2C

ILa2N2

La4 I2 N4

3

[ 1, 1, 1 ]

3

[ [ 4.242616, 0, 0 ], [ 0, 6.90141509, 0.22662041 ], [ -2.121308, -1.6333737, 7.70001175 ] ]

agm003404597

[ [ 2.93292502282528, 0.47194816051787003, 2.5649647872515917 ], [ 1.3096909771747196, 3.9226557055178706, 2.678274992251592 ], [ -0.81161702282528, 4.79609322948213, 5.361667372748408 ], [ 0.8116170228252803, 1.3453856844821301, 5.2483571677484075 ], [ 3.32800506145408, 5.1760613175, 0.1699653075 ], [ -1.20669706145408, 0.09198007250000018, 7.7566668524999995 ], [ 2.71347138275696, 2.334601818995553, 4.377307124174928 ], [ 0.5921676253729601, -0.5172679739955527, 3.4360148308250715 ], [ -0.59216338275696, 2.9334395710044476, 3.5493250358250714 ], [ 1.5291403746270398, 5.7853093639955535, 4.4906173291749285 ] ]

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

[ "La", "La", "La", "La", "I", "I", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 0.22031333, 0, 0 ], [ 0, 0.25476342, 0.07688405 ], [ 0, 0.07688386, 0.49654722 ] ]

-67.615834

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

[ [ 0.00225179, -0.00088562, 0.00009242 ], [ -0.00225179, -0.00088562, 0.00009242 ], [ -0.00225179, 0.00088562, -0.00009242 ], [ 0.00225179, 0.00088562, -0.00009242 ], [ -0.00337902, 0, 0 ], [ 0.00337902, 0, 0 ], [ -0.0004395, 0.00096545, 0.00057036 ], [ -0.0004395, -0.00096545, -0.00057036 ], [ 0.0004395, -0.00096545, -0.00057036 ], [ 0.0004395, 0.00096545, 0.00057036 ] ]

0.005179

6.467005

pbe

true

89f3e2700ba4a59ad4d00f35b7532b06_15_La4I2N4

[ "Ir", "Tl", "Y" ]

11

A8B2C

IrTl2Y8

Y8 Tl2 Ir1

3

[ 1, 1, 1 ]

3

[ [ 5.10195347, 0, 0 ], [ 0, 6.71737044, 0.09785402 ], [ -2.55097673, -2.7150067, 9.17057344 ] ]

agm003528079

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

[ "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Tl", "Tl", "Ir" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.18181818181818182, 0.7272727272727273 ]

[ [ 2.3711357, 0, 0 ], [ 0, 2.3628912, 0.04961797 ], [ 0, 0.04961783, 2.2647278 ] ]

-68.813608

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

[ [ 0, 0.00219861, -0.00176804 ], [ 0, 0.00053912, -0.00336323 ], [ 0, -0.00089705, 0.00169593 ], [ 0, -0.00319708, 0.00067995 ], [ 0, 0.00089705, -0.00169593 ], [ 0, -0.00053912, 0.00336323 ], [ 0, -0.00219861, 0.00176804 ], [ 0, 0.00319708, -0.00067995 ], [ 0, -0.00412587, 0.00088107 ], [ 0, 0.00412587, -0.00088107 ], [ 0, 0, 0 ] ]

0.000002

10.7688

pbe

true

699fa4749ecd1a589049317beb1de31d_12_Y8Tl2Ir1

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

10

A3BC

LaPdZn3

La2 Zn6 Pd2

3

[ 1, 1, 1 ]

3

[ [ 6.05580627, 0, 0 ], [ 0, 5.62361158, -2.9214805 ], [ 0, -0.00069516, 5.84214738 ] ]

agm005887898

[ [ 1.5139515675, 2.9634896486835043, 2.9198754562386657 ], [ 4.5418547025, 2.6594267713164963, 0.000791423761334273 ], [ 3.0275533516298445, -0.000025289248799199973, 1.6057002910894767 ], [ 3.028252918370155, 5.6229417092488, 1.3149665889105235 ], [ 0.0003497833701552, -0.000025289248799199973, 1.6057002910894767 ], [ 6.055456486629844, 5.6229417092488, 1.3149665889105235 ], [ 1.5139515675, 1.3408850535655406, -0.0009014103946356446 ], [ 4.5418547025, 4.2820313664344605, 2.9215682903946356 ], [ 1.5139515675, 3.90536307043388, -0.0005921638036309275 ], [ 4.5418547025, 1.7175533495661202, 2.9212590438036314 ] ]

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

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

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 4.2869987, 0, 0 ], [ 0, 3.6970203, 0.0471723 ], [ 0, 0.04717226, 4.2234707 ] ]

-32.690992

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

[ [ 0, 0.00304567, 0.00344077 ], [ 0, -0.00304567, -0.00344077 ], [ -0.00025234, 0.00042934, 0.00508578 ], [ 0.00025234, -0.00042934, -0.00508578 ], [ 0.00025234, 0.00042934, 0.00508578 ], [ -0.00025234, -0.00042934, -0.00508578 ], [ 0, 0.0037287, 0.00104461 ], [ 0, -0.0037287, -0.00104461 ], [ 0, -0.00287337, 0.00014113 ], [ 0, 0.00287337, -0.00014113 ] ]

-0.000003

7.035893

pbe

true

7ad554ddf618fe02dacd11c71a4294c7_63_La2Zn6Pd2

[ "Mg", "Pd", "Pr" ]

4

A2BC

MgPd2Pr

Pr1 Mg1 Pd2

3

[ 1, 1, 1 ]

3

[ [ 3.40980607, 0, 0 ], [ 0, 4.92065439, 0 ], [ 0, 0, 4.92065439 ] ]

agm001214405

[ [ 1.704903035, 2.460327195, 2.460327195 ], [ 1.704903035, 0, 0 ], [ 0, 0, 2.460327195 ], [ 0, 2.460327195, 0 ] ]

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

[ "Pr", "Mg", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.8337882, 0, 0 ], [ 0, 3.882551, 0 ], [ 0, 0, 3.882551 ] ]

-19.316828

[ 0, 0, 0, 0 ]

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

0.000001

1.973344

pbe

true

2f0fa43ec60963e09fa534e863e67ddf_123_Pr1Mg1Pd2

[ "Nd", "Pm", "Sn" ]

7

A3B2C2

Nd2Pm3Sn2

Pm3 Nd2 Sn2

3

[ 1, 1, 1 ]

3

[ [ 3.57630457, 0, 0 ], [ 0, 8.12305636, -0.81210294 ], [ -1.78815228, -3.5909266, 8.0680556 ] ]

agm003306353

[ [ 0, 4.06152818, -0.40605147 ], [ -1.5761862472455058e-8, 4.800646200256443, 2.788169774451646 ], [ 1.7881523057618622, -0.2685164402564433, 4.4677828855483535 ], [ 1.7881522709845794, 3.2788409737192006, 5.632994489657543 ], [ 1.901542080537107e-8, 1.253288786280799, 1.622958170342456 ], [ 1.7881523036887486, 6.6209200391184755, 0.5826623535116009 ], [ -1.368874842718224e-8, -2.088790279118476, 6.673290306488398 ] ]

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

2023-11-16 06:57:59

[ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ]

[ [ 1.3282379, 0, 0 ], [ 0, 1.551693, 0.11431817 ], [ 0, 0.11431805, 1.1302875 ] ]

-33.884249

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

[ [ 0, 0, 0 ], [ 0, 0.00036048, -0.003024 ], [ 0, -0.00036048, 0.003024 ], [ 0, 0.00080459, 0.00156332 ], [ 0, -0.00080459, -0.00156332 ], [ 0, -0.0021288, -0.00261921 ], [ 0, 0.0021288, 0.00261921 ] ]

0.000672

8.354639

pbe

true

b1f91d4197eb448c34d348461386d1a2_12_Pm3Nd2Sn2

[ "Pm", "Sm", "Y" ]

16

A5B2C

Pm2SmY5

Pm4 Sm2 Y10

3

[ 1, 1, 1 ]

3

[ [ 9.1684375, 6e-8, -3.92225059 ], [ -1.01203164, 6.05495097, -2.36566905 ], [ -0.82981229, -1.77541503, 10.73722303 ] ]

agm005837482

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

[ "Pm", "Pm", "Pm", "Pm", "Sm", "Sm", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y" ]

2023-11-16 06:57:59

[ 0.25, 0.125, 0.625 ]

[ [ 1.7845527, 0.03359475, 0.10465841 ], [ 0.03359458, 1.7537581, 0.07852932 ], [ 0.10465841, 0.07852971, 1.9844246 ] ]

-90.673822

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

[ [ 0.00020878, 0.00041439, 0.00522033 ], [ 0.00363136, 0.00041439, 0.00375616 ], [ -0.00020878, -0.00041439, -0.00522033 ], [ -0.00363136, -0.00041439, -0.00375616 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.0031656, -0.00133977, -0.00049201 ], [ -0.00411805, 0, 0.0017617 ], [ 0.00411805, 0, -0.0017617 ], [ 0.00011623, 0.00112043, 0.0023635 ], [ -0.00011623, -0.00112043, -0.0023635 ], [ 0.0016291, 0.00112043, 0.0017163 ], [ -0.0016291, -0.00112043, -0.0017163 ], [ -0.0031656, 0.00133977, 0.00049201 ], [ -0.002542, -0.00133977, 0.0019497 ], [ 0.002542, 0.00133977, -0.0019497 ] ]

0.000072

25.835491

pbe

true

81390f3c0555d352e0411a30b280e9c0_15_Pm4Sm2Y10

[ "Re", "Sn", "Te" ]

10

A3BC

ReSnTe3

Re2 Sn2 Te6

3

[ 1, 1, 1 ]

3

[ [ 9.61486363, 0.00000246, 0 ], [ 0.00006101, 6.08472144, 0 ], [ 0, 0, 18.7447988 ] ]

agm2000100922

[ [ 9.101370136070008, 5.468680527413314, 9.3723994 ], [ 0.5135539060956845, 2.426315298001016, 9.3723994 ], [ 6.3663728962491, 3.833311577156785, 9.3723994 ], [ 3.2485464258535175, 0.7908881778395994, 9.37239958744799 ], [ 1.0231168470540897, 0.5347395159263232, 11.244780987222327 ], [ 8.591782050563706, 3.577145678149043, 7.5000003801147885 ], [ 8.591782435155812, 3.5771454347602836, 11.244799169677165 ], [ 1.0231170393531928, 0.5347396984680156, 7.50001800022566 ], [ 6.836382941063235, 0.6145021483384434, 9.372398837656037 ], [ 2.778544380187751, 3.6567729931839446, 9.372399025104025 ] ]

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

[ "Re", "Re", "Sn", "Sn", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.7120291, 0.00000707, 0 ], [ 0.00000707, 0.6872776, 0 ], [ 0, 0, -0.11453366 ] ]

-50.189336

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

[ [ 0.00955344, -0.00526491, 0 ], [ -0.00955355, -0.00526492, 0 ], [ -0.00792441, -0.00224256, 0 ], [ 0.00792436, -0.00224255, 0 ], [ 0.00323975, 0.00051264, -0.00028648 ], [ -0.00323974, 0.00051264, 0.00028648 ], [ -0.00323974, 0.00051264, -0.00028648 ], [ 0.00323975, 0.00051264, 0.00028648 ], [ -0.01033251, 0.00648219, 0 ], [ 0.01033264, 0.0064822, 0 ] ]

-0

5.324719

pbe

true

9cbe22166f6c98961348ac61b5994658_26_Re2Sn2Te6

[ "Rh", "Sc", "Y" ]

4

A2BC

RhScY2

Y2 Sc1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 7.99234612, 0.01459487, 0.03117078 ], [ -3.11872782, 3.88890475, -0.00370965 ], [ 1.75489304, 1.41028468, 3.01199906 ] ]

agm004412767

[ [ -0.6819173900000001, 2.649594715, 1.504144705 ], [ 2.4368091499999998, 1.95174981, 0.013730565 ], [ 0, 0, 0 ], [ 4.87361958, 0.712439775, 1.52158492 ] ]

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

[ "Rh", "Sc", "Y", "Y" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.9496195, 0.00386048, 0.00824828 ], [ 0.00386048, 3.886086, 0.03566601 ], [ 0.00824828, 0.03566601, 3.9455566 ] ]

-27.697791

[ 0, 0, 0, 0 ]

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

0.000019

2.223088

pbe

true

a9465956f783344c9765bbb1801fcaf8_123_Y2Sc1Rh1

[ "Sm", "Sn", "Tl" ]

13

A7B5C

Sm7Sn5Tl

Sm7 Tl1 Sn5

3

[ 1, 1, 1 ]

3

[ [ 6.36502116, 0, 0 ], [ 3.18251058, 7.84496155, -0.25309 ], [ 3.18251058, -0.27841723, 7.84410352 ] ]

agm003679429

[ [ 6.365021160000001, 2.8038815898484897, 2.8129489707421658 ], [ 6.3650211599999995, 5.65134957726335, 5.669625291675074 ], [ 3.182513730685474, 2.375142165860791, 5.071807129876825 ], [ 3.182513730685474, 5.064112222010814, 2.3915048192498656 ], [ 3.1825105800000006, 1.6612485765666622, 1.6666208339606066 ], [ 6.365021128174894, 6.31302228913454, 0.8891174413509872 ], [ 6.365021128174894, 0.8687303377256663, 6.3158600202482 ], [ 6.36502116, 0.3908772377400384, 0.3921412828445424 ], [ 7.954171028300696, 7.678093033359202, 3.4988405191161793 ], [ 4.775871291699305, 7.678093033359202, 3.4988405191161793 ], [ 7.954171028300696, 3.474032494523044, 7.689349502467051 ], [ 4.775871291699305, 3.474032494523044, 7.689349502467051 ], [ 9.54753174, 5.533202754629472, 5.5510963978987915 ] ]

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

[ "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Tl", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.5384615384615384, 0.38461538461538464, 0.07692307692307693 ]

[ [ 2.0549943, 0, 0 ], [ 0, 2.0660825, 0.06232353 ], [ 0, 0.06232353, 2.066485 ] ]

-61.518611

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

[ [ 0, 0.0016451, 0.00165042 ], [ 0, 0.000646, 0.00064809 ], [ 0, -0.00074312, -0.00136869 ], [ 0, -0.00136628, -0.00074754 ], [ 0, -0.00357953, -0.00359111 ], [ 0, 0.00307619, -0.00313169 ], [ 0, -0.00314161, 0.00306606 ], [ 0, 0.00325877, 0.0032693 ], [ -0.00005448, -0.00065597, 0.00010982 ], [ 0.00005448, -0.00065597, 0.00010982 ], [ -0.00005448, 0.00011194, -0.00065561 ], [ 0.00005448, 0.00011194, -0.00065561 ], [ 0, 0.00129255, 0.00129673 ] ]

0.000703

13.342952

pbe

true

f17b464767573196975d83b37da54533_44_Sm7Tl1Sn5

[ "Ba", "C", "Cl", "O" ]

5

A2BCD

BaC2ClO

Ba1 C2 Cl1 O1

4

[ 1, 1, 1 ]

3

[ [ 5.98976293, 0, 0 ], [ 0, 5.84668275, 0 ], [ 0, 0, 5.98976293 ] ]

agm001494682

[ [ 0, 0, 2.994881465 ], [ 2.994881465, 0, 0 ], [ 0, 0, 0 ], [ 2.994881465, 2.923341375, 2.994881465 ], [ 0, 2.923341375, 0 ] ]

[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}]

[ "C", "C", "Ba", "O", "Cl" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.33573738, 0, 0 ], [ 0, -1.433466, 0 ], [ 0, 0, 0.33573738 ] ]

-15.329921

[ 1.098, 1.071, 0.145, -1.425, -0.001 ]

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

3.000002

9.765254

pbe

true

694289479ca075a87c84122a10ab3ac1_123_Ba1C2Cl1O1

[ "Ba", "Ho", "I", "Li" ]

12

A8B2CD

BaHoI8Li2

Ba1 Li2 Ho1 I8

4

[ 1, 1, 1 ]

3

[ [ 7.60856882, -7.5e-7, 0 ], [ -3.80428376, 6.58921426, 0 ], [ 0, 0, 9.79605456 ] ]

agm004883860

[ [ 0, 0, 0 ], [ 3.8042846647095088, 2.196404231369283, 2.75023497067908 ], [ 3.952904914431664e-7, 4.392809278630717, 7.045819589320921 ], [ 0, 0, 4.89802728 ], [ 3.952904914431664e-7, 4.392809278630717, 9.76368104869284 ], [ 1.0565282055214797, 2.1164250853329194, 3.038256313759651 ], [ 1.443143068322871, 6.4459812330569415, 3.038256313759651 ], [ 3.8042846647095088, 2.196404231369283, 0.03237351130716 ], [ 2.361141991677129, 0.1432322769430592, 6.757798246240348 ], [ 2.7477568544785202, 4.4727884246670815, 6.757798246240348 ], [ 6.303955033844351, 1.97319205838986, 6.757798246240348 ], [ -2.499669973844351, 4.61602145161014, 3.038256313759651 ] ]

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

[ "Ba", "Li", "Li", "Ho", "I", "I", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.08333333333333333, 0.6666666666666666, 0.16666666666666666 ]

[ [ 0.18019953, -3e-8, 0 ], [ 3e-8, 0.18019953, 0 ], [ 0, 0, -0.01413481 ] ]

-36.689075

[ 0, 0, 0, 0, 0.003, 0.001, 0.001, 0.003, 0.001, 0.001, 0.001, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00878164 ], [ 0, 0, 0.00878164 ], [ 0, 0, 0 ], [ 0, 0, 0.00127833 ], [ 0.00036949, -0.00029382, 0.00064963 ], [ 0.00006971, 0.0004669, 0.00064963 ], [ 0, 0, -0.00127833 ], [ -0.00006971, -0.0004669, -0.00064963 ], [ -0.00036949, 0.00029382, -0.00064963 ], [ 0.0004392, 0.00017308, -0.00064963 ], [ -0.0004392, -0.00017308, 0.00064963 ] ]

0.013873

16.783016

pbe

true

5feb541618d5eee237776f9aa7be9269_147_Ba1Li2Ho1I8

[ "Ca", "Ho", "La", "Th" ]

4

ABCD

CaHoLaTh

Ca1 La1 Ho1 Th1

4

[ 1, 1, 1 ]

3

[ [ 5.81685074, 0, 0 ], [ 2.90842537, 5.03754052, 0 ], [ 2.90842537, 1.67918017, 4.74943875 ] ]

agm001408350

[ [ 2.90842537, 1.6791801725000002, 1.1873596875 ], [ 0, 0, 0 ], [ 8.72527611, 5.0375405175, 3.5620790625000005 ], [ 5.81685074, 3.3583603450000004, 2.374719375 ] ]

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

[ "Ca", "Ho", "Th", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.50665, 0, 0 ], [ 0, 0.50665, 0 ], [ 0, 0, 0.50665 ] ]

-18.005824

[ 0.003, 0.095, 0.171, 0.071 ]

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

0.594049

8.709796

pbe

true

3a00675e7870c0d00068fd79ea91e4f1_216_Ca1La1Ho1Th1

[ "Cu", "Rh", "Sb", "Ti" ]

4

ABCD

CuRhSbTi

Ti1 Cu1 Sb1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 4.49258432, 0, 0 ], [ 2.24629216, 3.89069215, 0 ], [ 2.24629216, 1.29689738, 3.66817973 ] ]

agm001292146

[ [ 6.738876479999999, 3.8906921475000003, 2.7511347975 ], [ 4.49258432, 2.593794765, 1.834089865 ], [ 0, 0, 0 ], [ 2.24629216, 1.2968973825, 0.9170449325 ] ]

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

[ "Sb", "Rh", "Cu", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.4983009, 0, 0 ], [ 0, -1.4983009, 0 ], [ 0, 0, -1.4983009 ] ]

-24.713919

[ 0, 0, 0, 0 ]

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

-0.000017

3.522153

pbe

true

80c1189c1830c22b482a13c9a0e2c7d5_216_Ti1Cu1Sb1Rh1

[ "Er", "Sn", "Te", "Tl" ]

12

A6B3C2D

Er2SnTe6Tl3

Er2 Tl3 Sn1 Te6

4

[ 1, 1, 1 ]

3

[ [ 4.40305864, 0, 0 ], [ 0, 9.58570055, -0.02073395 ], [ -2.20152932, -3.13656385, 9.7969491 ] ]

agm004602985

[ [ 2.20152932, 4.275191221691276, 6.479063756860078 ], [ -2.0468351756994708e-17, 2.1739454783087235, 3.297151393139923 ], [ 2.20152932, 4.792850275, -0.010366975 ], [ 2.2015293200000006, -0.5386699979245777, 6.530987455994423 ], [ -2.4249067903161856e-17, 6.9878066979245785, 3.245227694005577 ], [ 2.20152932, 0, 0 ], [ -2.2015293071898568e-8, 6.4070141702714976, 6.622041786282321 ], [ 2.2015271184706804, 4.321008890897819, 3.403151802343288 ], [ 2.201529342015293, 0.04212252972850255, 3.1541733637176796 ], [ 0.0000022015293200050014, 2.2118114551913095, 0.20821985910016752 ], [ 2.20152711847068, 4.237325244808691, 9.567995290899834 ], [ 0.000002201529320120918, 2.128127809102182, 6.3730633476567125 ] ]

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

[ "Er", "Er", "Tl", "Tl", "Tl", "Sn", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.08333333333333333, 0.5, 0.25 ]

[ [ 1.4729174, 0, 0 ], [ 0, 1.4975432, -0.04557537 ], [ 0, -0.0455754, 1.3197296 ] ]

-48.347523

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

[ [ 0, -0.00349862, -0.00325069 ], [ 0, 0.00349862, 0.00325069 ], [ 0, 0, 0 ], [ 0, -0.00283625, -0.00112732 ], [ 0, 0.00283625, 0.00112732 ], [ 0, 0, 0 ], [ 0, -0.00140777, 0.00217807 ], [ 0, -0.00011683, 0.0035655 ], [ 0, 0.00140777, -0.00217807 ], [ 0, -0.0024923, 0.00311445 ], [ 0, 0.0024923, -0.00311445 ], [ 0, 0.00011683, -0.0035655 ] ]

0

4.207415

pbe

true

acb28702b334dbf4fec55c9b9742044d_12_Er2Tl3Sn1Te6

[ "I", "K", "Np", "Se" ]

7

A2B2C2D

I2K2NpSe2

K2 Np1 Se2 I2

4

[ 1, 1, 1 ]

3

[ [ 5.49389535, 0, 0 ], [ 0, 5.49389535, 0 ], [ -2.74694768, -2.74694767, 9.0402225 ] ]

agm004542060

[ [ -0.0000027781539227878654, 0.000002723214969428571, 6.756248706320625 ], [ 2.746950448153923, 2.74694495678503, 2.283973793679375 ], [ 0, 0, 0 ], [ 0, 2.746947675, 0 ], [ 2.746947675, 0, 0 ], [ 2.5751440302875432e-8, 2.9187513181992798e-8, 3.1062863542220254 ], [ 2.74694764424856, 2.7469476508124866, 5.933936145777976 ] ]

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

[ "K", "K", "Np", "Se", "Se", "I", "I" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.2857142857142857, 0.14285714285714285, 0.2857142857142857 ]

[ [ 1.1185702, 0, 0 ], [ 0, 1.1185702, 0 ], [ 0, 0, 1.095663 ] ]

-33.740521

[ 0, 0, 3.398, -0.145, -0.145, -0.032, -0.032 ]

[ [ 0, 0, -0.0025425 ], [ 0, 0, 0.0025425 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00103937 ], [ 0, 0, 0.00103937 ] ]

2.999878

13.110272

pbe

true

51777048bc2d80d81412ce918ca3ea30_139_K2Np1Se2I2

[ "K", "Ni", "S", "Ti" ]

9

A4B2C2D

K2Ni2S4Ti

K2 Ti1 Ni2 S4

4

[ 1, 1, 1 ]

3

[ [ 3.61783074, 0, 0 ], [ 0, 7.46806908, 0.51845355 ], [ -1.80891537, -2.47500328, 6.24377227 ] ]

agm004557462

[ [ 2.5005168833256164e-17, 3.5043904913583623, 1.9543066774638864 ], [ 1.8089153699999998, 1.4886753086416369, 4.807919142536114 ], [ 0, 0, 0 ], [ 1.8089153519108463, 6.503182315422673, 2.7441053503120383 ], [ 1.808915349140362e-8, -1.5101165154226726, 4.018120469687962 ], [ -0.0000017908262162633295, 0.28473526683486056, 2.5165133595556837 ], [ 1.8089171608262162, 4.70833053316514, 4.245712460444316 ], [ 1.8089153699999998, 5.746693586971109, 0.6161800596714193 ], [ -7.076863359376091e-17, -0.7536277869711084, 6.1460457603285805 ] ]

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

[ "K", "K", "Ti", "Ni", "Ni", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.2222222222222222, 0.2222222222222222, 0.4444444444444444, 0.1111111111111111 ]

[ [ -1.8923097, 0, 0 ], [ 0, -2.1088052, 0.02689512 ], [ 0, 0.02689488, -1.9749417 ] ]

-46.89051

[ 0.001, 0.001, -0.061, 0.198, 0.198, 0.027, 0.027, 0.011, 0.011 ]

[ [ 0, -0.00082603, -0.00158506 ], [ 0, 0.00082603, 0.00158506 ], [ 0, 0, 0 ], [ 0, -0.0057116, -0.00204651 ], [ 0, 0.0057116, 0.00204651 ], [ 0, 0.00342565, -0.00003213 ], [ 0, -0.00342565, 0.00003213 ], [ 0, -0.00230733, -0.00102803 ], [ 0, 0.00230733, 0.00102803 ] ]

0.437196

6.432591

pbe

true

fc5eb8517c71cf0f4e6f0b28ee6c3dc3_12_K2Ti1Ni2S4

[ "La", "Sm", "Tm", "Y" ]

20

A6B2CD

La6SmTm2Y

La12 Sm2 Y2 Tm4

4

[ 1, 1, 1 ]

3

[ [ 9.35732781, -2.11250864, -2.19230707 ], [ 0.76664778, 8.75780777, -2.07203933 ], [ 0.76664778, -2.39519149, 8.67499865 ] ]

agm004977683

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "Sm", "Sm", "Y", "Y", "Tm", "Tm", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.2, 0.1 ]

[ [ 1.870479, -0.02357618, -0.02446676 ], [ -0.02357597, 1.886179, 0.00191746 ], [ -0.02446653, 0.00191746, 1.8863212 ] ]

-97.310842

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

[ [ -0.00489654, -0.00103405, 0.00106605 ], [ 0.00489654, -0.00110364, 0.00099384 ], [ 0.00489654, 0.00103405, -0.00106605 ], [ -0.00489654, 0.00110364, -0.00099384 ], [ -0.00288008, -0.00102087, -0.00093061 ], [ 0.00288008, 0.00089213, 0.00105465 ], [ 0.00288008, 0.00102087, 0.00093061 ], [ -0.00288008, -0.00089213, -0.00105465 ], [ 0.00170411, 0.00228187, 0.00003453 ], [ -0.00170411, 0.00005006, -0.00228158 ], [ -0.00170411, -0.00228187, -0.00003453 ], [ 0.00170411, -0.00005006, 0.00228158 ], [ 0, -0.00291007, 0.00280415 ], [ 0, 0.00291007, -0.00280415 ], [ 0, -0.00045963, 0.0004429 ], [ 0, 0.00045963, -0.0004429 ], [ 0.00169944, 0.00207886, 0.00270557 ], [ -0.00169944, -0.00262667, -0.0021777 ], [ -0.00169944, -0.00207886, -0.00270557 ], [ 0.00169944, 0.00262667, 0.0021777 ] ]

0.000002

30.96942

pbe

true

dc8bccf35912511421cd34b2cc866155_15_La12Sm2Y2Tm4

[ "Np", "O", "Rb", "Sb" ]

18

A6BCD

NpO6RbSb

Rb2 Np2 Sb2 O12

4

[ 1, 1, 1 ]

3

[ [ 7.37144446, 0, 0 ], [ 0, 7.87734082, 0 ], [ -3.68572223, -3.93867041, 5.41252228 ] ]

agm005069107

[ [ 3.685722193142778, 1.9693351656132965, 4.29386006428591 ], [ 3.6857222242899186e-8, 1.969335244386704, 1.118662215714089 ], [ 3.68572223, 3.93867041, 0 ], [ 3.68572223, 0, 0 ], [ 1.842861115, -1.969335205, 2.70626114 ], [ -1.842861115, -1.969335205, 2.70626114 ], [ 3.685722229602773e-8, 1.9693352443867034, 4.6782350970197175 ], [ 3.685722193142778, -1.9693352443867043, 3.457976428220992 ], [ 5.131950539231896, -0.5276650139756394, 1.3531980100276089 ], [ 2.2394939944825483, 4.466335423975639, 1.3531980100276089 ], [ 2.2394939944825483, -0.5276650139756394, 1.3531980100276089 ], [ 5.131950539231896, 4.466335423975639, 1.3531980100276089 ], [ 3.6857221931427784, 1.9693351656132958, 0.7342871829802827 ], [ 3.685722221826277e-8, 5.908005654386703, 1.9545458517790086 ], [ -1.4462283092318964, 4.466335423975639, 4.059324269972391 ], [ 1.4462282355174518, -0.5276650139756394, 4.059324269972391 ], [ 1.4462282355174518, 4.466335423975639, 4.059324269972391 ], [ -1.4462283092318964, -0.5276650139756394, 4.059324269972391 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]

[ "Rb", "Rb", "Np", "Np", "Sb", "Sb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.6666666666666666, 0.1111111111111111, 0.1111111111111111 ]

[ [ 0.6768507, 0, 0 ], [ 0, 0.622262, 0 ], [ 0, 0, 0.6674232 ] ]

-134.194216

[ 0, 0, 1.22, 1.22, -0.004, -0.004, -0.058, -0.011, -0.037, -0.037, -0.037, -0.037, -0.058, -0.011, -0.037, -0.037, -0.037, -0.037 ]

[ [ 0, 0, 0.00125844 ], [ 0, 0, -0.00125844 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00004025 ], [ 0, 0, 0.00242482 ], [ -0.00133661, 0.00097669, -0.00361504 ], [ 0.00133661, -0.00097669, -0.00361504 ], [ 0.00133661, 0.00097669, -0.00361504 ], [ -0.00133661, -0.00097669, -0.00361504 ], [ 0, 0, 0.00004025 ], [ 0, 0, -0.00242482 ], [ 0.00133661, -0.00097669, 0.00361504 ], [ -0.00133661, 0.00097669, 0.00361504 ], [ -0.00133661, -0.00097669, 0.00361504 ], [ 0.00133661, 0.00097669, 0.00361504 ] ]

2.000024

4.167645

pbe

true

b04d181d2d1f051ac87334b7704bd7a0_74_Rb2Np2Sb2O12

[ "O", "Rb", "Re", "Sn" ]

10

A6B2CD

O6Rb2ReSn

Rb2 Re1 Sn1 O6

4

[ 1, 1, 1 ]

3

[ [ 5.94990395, -0.00398832, 0.00303004 ], [ -0.00402674, 5.94990145, 0.00297168 ], [ 2.97490846, 2.97496869, 4.19753145 ] ]

agm004922617

[ [ 5.948662949643146, 2.9721789944142887, 2.101772866735608 ], [ 2.972120783845663, 5.948702496558784, 2.1017538844843835 ], [ 2.9729422088973716, 2.9729572515944693, 0.0030108032124157 ], [ -0.0040213813535274, 5.949899425858569, 0.0029767151533728 ], [ 2.972848781663301, 2.9729019990095793, 1.9188491574466913 ], [ 7.299937350360193, 7.299881231931481, 4.196074392857034 ], [ 4.597108953815633, 7.2987984411440365, 4.200511172707538 ], [ 4.323673683438105, 1.6220853474561572, 0.0030284563049044005 ], [ 1.620844961347456, 1.6209995518457765, 0.0074645214178567995 ], [ 5.947936265242325, 5.9479804482615775, 2.2846884168043 ] ]

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

[ "Rb", "Rb", "Re", "Sn", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 0.67943513, -0.01070822, 0.00103178 ], [ -0.01070832, 0.6790736, 0.00129785 ], [ 0.00103166, 0.00129779, 0.63378096 ] ]

-63.434984

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

[ [ -0.00007484, 0.00030447, 0.00027357 ], [ 0.00030429, -0.00008901, 0.0002379 ], [ -0.00108176, -0.00095556, -0.00223784 ], [ 0.00013599, 0.00011525, 0.00028323 ], [ 0.00090229, 0.00087121, 0.00082867 ], [ 0.00030185, 0.0004202, -0.000438 ], [ -0.00040633, 0.00047736, 0.00018736 ], [ 0.00058819, -0.00031234, 0.00017669 ], [ 0.00002963, -0.00010354, 0.00083017 ], [ -0.0006993, -0.00072805, -0.00014176 ] ]

0

1.536249

pbe

true

36b68d635d210aba880bafe36a5b4d6b_12_Rb2Re1Sn1O6

[ "Br", "Ni", "Y" ]

4

A2BC

BrNi2Y

Y1 Ni2 Br1

3

[ 1, 1, 1 ]

3

[ [ 3.65331919, 0, 0 ], [ 0, 3.65134375, 0 ], [ 0, 0, 5.77892712 ] ]

agm004401490

[ [ 1.826659595, 1.825671875, 4.33419534 ], [ 0, 0, 0.2486137211084688 ], [ 0, 0, 2.640849838891531 ], [ 1.826659595, 1.825671875, 1.44473178 ] ]

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

[ "Br", "Ni", "Ni", "Y" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -3.8071601, 0, 0 ], [ 0, -3.4816737, 0 ], [ 0, 0, -4.7708526 ] ]

-20.398039

[ 0.003, 0.074, 0.074, -0.015 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.01436149 ], [ 0, 0, -0.01436149 ], [ 0, 0, 0 ] ]

0.11583

5.626324

pbe

true

821a45608abddde754372045316a24e2_123_Y1Ni2Br1

[ "C", "Ni", "Y" ]

8

A6BC

CNi6Y

Y1 Ni6 C1

3

[ 1, 1, 1 ]

3

[ [ 5.17556569, 0, 0 ], [ 2.58778285, 4.48217137, 0 ], [ 2.58778284, 1.49405712, 4.38452739 ] ]

agm003770269

[ [ 5.17556569, 2.988114245, 2.192263695 ], [ 8.986093604467257, 5.18812356261536, 3.3801980316221636 ], [ 6.540608694149942, 5.18812356261536, 3.3801980316221636 ], [ 2.58778023305393, 2.905956985947014, 1.0043293583778363 ], [ 3.8105226858500587, 0.7881049273846403, 1.0043293583778363 ], [ 1.3650377755327427, 0.7881049273846403, 1.0043293583778363 ], [ 7.7633511469460705, 3.070271504052986, 3.3801980316221636 ], [ 0, 0, 0 ] ]

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

[ "Y", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "C" ]

2023-11-16 06:57:59

[ 0.125, 0.75, 0.125 ]

[ [ -2.1388469, 0, 0 ], [ 0, -2.1388469, 0 ], [ 0, 0, -2.0721936 ] ]

-51.097779

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

[ [ 0, 0, 0 ], [ -0.0022456, -0.0012965, 0.005373 ], [ 0.0022456, -0.0012965, 0.005373 ], [ 0, -0.00259299, -0.005373 ], [ -0.0022456, 0.0012965, -0.005373 ], [ 0.0022456, 0.0012965, -0.005373 ], [ 0, 0.00259299, 0.005373 ], [ 0, 0, 0 ] ]

-0.000075

5.001726

pbe

true

d2c351d3baf0da92d4a87563befe3fb6_166_Y1Ni6C1

[ "Ca", "K", "W" ]

4

A2BC

CaKW2

K1 Ca1 W2

3

[ 1, 1, 1 ]

3

[ [ 2.7659977, 0, 0 ], [ 0, 2.7659977, 0 ], [ 0, 0, 11.4017622 ] ]

agm003812759

[ [ 1.38299885, 1.38299885, 2.85044055 ], [ 1.38299885, 1.38299885, 8.55132165 ], [ 0, 0, 0.252334337547774 ], [ 0, 0, 5.448546762452226 ] ]

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

[ "Ca", "K", "W", "W" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.2098725, 0, 0 ], [ 0, 3.2098725, 0 ], [ 0, 0, 3.0573385 ] ]

-23.80605

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00061537 ], [ 0, 0, -0.00061537 ] ]

0.000051

5.931078

pbe

true

3672323c02ebfb943a01832a8a244155_123_K1Ca1W2

[ "Cd", "In", "Sn" ]

8

A6BC

Cd6InSn

Cd6 In1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 5.97272656, 0, 0 ], [ 2.98636328, 5.17253293, 0 ], [ 2.98636328, 1.72417764, 7.89964913 ] ]

agm003764932

[ [ 10.411852635777738, 6.011285918750062, 5.517682700174973 ], [ 7.506333016948822, 6.011285918750062, 5.517682700174973 ], [ 2.98636029363672, 3.4016784519519114, 2.381966429825027 ], [ 4.439120103051178, 0.8854246512499386, 2.381966429825027 ], [ 1.5336004842222617, 0.8854246512499386, 2.381966429825027 ], [ 8.95909282636328, 3.4950321180480883, 5.517682700174973 ], [ 0, 0, 0 ], [ 5.97272656, 3.448355285, 3.949824565 ] ]

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

[ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "In", "Sn" ]

2023-11-16 06:57:59

[ 0.75, 0.125, 0.125 ]

[ [ 4.990369, 0, 0 ], [ 0, 4.990369, 0 ], [ 0, 0, 5.113159 ] ]

-10.758398

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

[ [ -0.00080518, -0.00046487, 0.00165629 ], [ 0.00080518, -0.00046487, 0.00165629 ], [ 0, -0.00092975, -0.00165629 ], [ -0.00080518, 0.00046487, -0.00165629 ], [ 0.00080518, 0.00046487, -0.00165629 ], [ 0, 0.00092975, 0.00165629 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

4.144316

pbe

true

8dae24c8cacaa1cd5725825889aebaf0_166_Cd6In1Sn1

[ "Cl", "Si", "W" ]

4

A2BC

ClSiW2

Si1 W2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 5.49915078, 0.00137232, 0.0001325 ], [ 2.98922518, 4.61575497, -0.0001325 ], [ -3.75885262, -3.20083287, 2.42205639 ] ]

agm003871590

[ [ 4.385024142996733, 2.3851694050011285, -2.0607171307904258e-22 ], [ 1.605547465801568, 1.7900887506610323, 1.210961945 ], [ -3.6775135213171364, -3.156589663285031, 2.42205639 ], [ 2.901800612518834, -0.4946432973771293, 1.2110944449999999 ] ]

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

[ "Cl", "Si", "W", "W" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.541597, 0.15112323, 0.04378807 ], [ 0.15112323, 2.3459651, -0.08050461 ], [ 0.04378807, -0.08050461, 2.186907 ] ]

-30.390658

[ 0, 0, 0, 0 ]

[ [ 0.00194769, 0.00105942, 0 ], [ -0.0009204, -0.00050064, 0 ], [ 0.00100584, 0.00054711, 0 ], [ -0.00203313, -0.00110589, 0 ] ]

0.000003

2.405291

pbe

true

527127e425368d4a0102fafe4315f7c5_44_Si1W2Cl1

[ "Fe", "Nd", "Si" ]

6

ABC

FeNdSi

Nd2 Fe2 Si2

3

[ 1, 1, 1 ]

3

[ [ 1.93009565, -5.22213494, 0 ], [ 1.93009565, 5.22213494, 0 ], [ 0, 0, 5.27897538 ] ]

agm005268684

[ [ 1.9300956499999997, -2.9337957226200957, 3.9592315350000002 ], [ 1.93009565, 2.933795722620096, 1.319743845 ], [ 1.93009565, -4.672771775332338, 1.319743845 ], [ 1.93009565, 4.672771775332338, 3.9592315350000002 ], [ 1.93009565, 0, 2.63948769 ], [ 1.93009565, 0, 0 ] ]

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

[ "Nd", "Nd", "Fe", "Fe", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.968207, 0, 0 ], [ 0, 1.640157, 0 ], [ 0, 0, 2.380855 ] ]

-39.16297

[ -0.001, -0.001, 0.016, 0.016, -0.001, -0.001 ]

[ [ 0, -0.00031363, 0 ], [ 0, 0.00031363, 0 ], [ 0, -0.00951295, 0 ], [ 0, 0.00951295, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.028111

7.425276

pbe

true

6325a00417c9cb41fd9040fbe99d6e63_63_Nd2Fe2Si2

[ "Ga", "N", "Ti" ]

12

ABC

GaNTi

Ti4 Ga4 N4

3

[ 1, 1, 1 ]

3

[ [ 5.54842816, 0, 0 ], [ 0, 5.54842816, 0 ], [ 0, 0, 5.59349891 ] ]

agm001003665

[ [ 1.9249695019434176, 1.9249695019434176, 0 ], [ 3.623458658056583, 3.623458658056583, 2.796749455 ], [ 0.8492445780565824, 4.699183581943418, 1.3983747275 ], [ 4.699183581943418, 0.8492445780565824, 4.1951241825 ], [ 3.2949080406879294, 2.2535201193120704, 4.1951241825 ], [ 5.0277341993120706, 5.0277341993120706, 2.796749455 ], [ 0.5206939606879296, 0.5206939606879296, 0 ], [ 2.2535201193120704, 3.2949080406879294, 1.3983747275 ], [ 4.3325392323252165, 1.2158889276747842, 1.3983747275 ], [ 3.9901030076747843, 3.9901030076747843, 0 ], [ 1.558325152325216, 1.558325152325216, 2.796749455 ], [ 1.2158889276747842, 4.3325392323252165, 4.1951241825 ] ]

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

[ "Ti", "Ti", "Ti", "Ti", "N", "N", "N", "N", "Ga", "Ga", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.5132243, 0, 0 ], [ 0, 0.5132243, 0 ], [ 0, 0, 0.7784646 ] ]

-83.354942

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

[ [ 0.00038132, 0.00038132, 0 ], [ -0.00038132, -0.00038132, 0 ], [ -0.00038132, 0.00038132, 0 ], [ 0.00038132, -0.00038132, 0 ], [ -0.00040586, 0.00040586, 0 ], [ 0.00040586, 0.00040586, 0 ], [ -0.00040586, -0.00040586, 0 ], [ 0.00040586, -0.00040586, 0 ], [ -0.0019887, 0.0019887, 0 ], [ 0.0019887, 0.0019887, 0 ], [ -0.0019887, -0.0019887, 0 ], [ 0.0019887, -0.0019887, 0 ] ]

0.000025

3.232668

pbe

true

b7a1537124889bcf7988a71496c2be1e_92_Ti4Ga4N4

[ "Ga", "Pa", "Pu" ]

9

A6B2C

Ga6Pa2Pu

Pu1 Pa2 Ga6

3

[ 1, 1, 1 ]

3

[ [ 4.55291626, 0, 0 ], [ 2.27645813, 7.1738759, 1.46648455 ], [ 2.27645813, 2.85364365, 6.74327741 ] ]

agm003504318

[ [ 0, 0, 0 ], [ 6.82937439, 6.063556138794412, 4.9643735205281985 ], [ 2.2764581300000004, 3.9639634112055884, 3.2453884394718013 ], [ 4.552918513693549, 1.7944384999386174, 4.088703389887984 ], [ 4.552914006306451, 8.233081050061381, 4.121058570112016 ], [ 4.552914006306451, 5.6650625503665495, 7.257672737912278 ], [ 4.55291626, 5.895797140967964, 3.0275480484213877 ], [ 4.55291626, 4.131722409032035, 5.1822139115786126 ], [ 4.552918513693548, 4.362456999633449, 0.952089222087722 ] ]

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

2023-11-16 06:57:59

[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]

[ [ 2.6038327, 0, 0 ], [ 0, 2.6332421, -0.07092977 ], [ 0, -0.07092977, 2.661805 ] ]

-53.129189

[ -5.469, -0.05, -0.05, 0.002, 0.002, 0.002, 0, 0, 0.002 ]

[ [ 0, 0, 0 ], [ 0, -0.002763, -0.00226213 ], [ 0, 0.002763, 0.00226213 ], [ 0, 0.00178693, -0.00568465 ], [ 0, -0.00178693, 0.00568465 ], [ 0, 0.0052201, -0.00287383 ], [ 0, -0.0012933, 0.00157965 ], [ 0, 0.0012933, -0.00157965 ], [ 0, -0.0052201, 0.00287383 ] ]

-6.029419

16.480421

pbe

true

22ddd58190be6a5f2dacc4c5eaefbfa7_71_Pu1Pa2Ga6

[ "Ga", "Mg", "Pd", "Pm" ]

12

A3BCD

GaMgPd3Pm

Pm2 Mg2 Ga2 Pd6

4

[ 1, 1, 1 ]

3

[ [ 5.77466176, 0, 0 ], [ 0, 6.66742096, 0 ], [ 0, -3.33371048, 6.22198361 ] ]

agm005045906

[ [ 4.33099632, 4.656014650372526e-17, 3.8525599170752276 ], [ 1.44366544, 3.3337104800000006, 2.369423692924772 ], [ 1.44366544, 3.3337138137104803, 5.48628382398638 ], [ 4.33099632, -0.000003333710480011028, 0.73569978601362 ], [ 1.44366544, 3.3337104920052974e-8, 4.531074385026879 ], [ 4.33099632, 3.3337104466628955, 1.6909092249731208 ], [ 1.44366544, 0.000003367047584695172, 2.017225759667442 ], [ 0, 1.9720275645112433, 0 ], [ 2.88733088, 1.3616829154887564, 6.22198361 ], [ 2.88733088, 1.9720275645112433, 0 ], [ 0, 1.3616829154887564, 6.22198361 ], [ 4.33099632, 3.3337071129524154, 4.204757850332557 ] ]

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

[ "Pm", "Pm", "Mg", "Mg", "Ga", "Ga", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 7.857248, 0, 0 ], [ 0, 3.8771107, 0 ], [ 0, 0, 4.482907 ] ]

-56.266046

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

[ [ 0, 0, -0.01097978 ], [ 0, 0, 0.01097978 ], [ 0, 0, -0.00603358 ], [ 0, 0, 0.00603358 ], [ 0, 0, 0.04924586 ], [ 0, 0, -0.04924586 ], [ 0, 0, -0.02031643 ], [ 0, 0.0032322, 0 ], [ 0, -0.0032322, 0 ], [ 0, 0.0032322, 0 ], [ 0, -0.0032322, 0 ], [ 0, 0, 0.02031643 ] ]

0.000004

7.491528

pbe

true

e2ace470a460c5f320d9e2ea0459693a_63_Pm2Mg2Ga2Pd6

[ "Ge", "Ir", "Mg", "P" ]

14

A8B3C2D

GeIr8Mg2P3

Mg2 Ge1 P3 Ir8

4

[ 1, 1, 1 ]

3

[ [ 7.24758456, 0, 0 ], [ 3.62379228, 6.27659235, 0 ], [ 3.62379228, 2.09219745, 5.60969513 ] ]

agm004670187

[ [ 3.623795867554357, 2.0921995212754756, 3.941036282472275 ], [ 7.247580899969798, 4.184392786880576, 2.2580339493697013 ], [ 10.871376876237923, 6.276592370921973, 2.487299496679139 ], [ 7.2475809362077195, 6.335021022654302, 0.2609560053286875 ], [ 9.11008322668415, 3.109084976969023, 0.2609560053286875 ], [ 5.385085893315848, 3.109084976969023, 0.2609560053286875 ], [ 3.6237886562077204, 2.09219535780255, 1.369275308619512 ], [ 10.87137321620772, 6.27659025780255, 4.899874824991308 ], [ 5.874604460180659, 3.3917044691503677, 4.501692437902313 ], [ 8.620557412234781, 3.3917044691503677, 4.501692437902313 ], [ 7.24758093620772, 5.769769485106914, 4.501692437902313 ], [ 7.2475881837922795, 1.6581539748223588, 0.577706599389868 ], [ 5.059797556342715, 5.447518500884995, 0.577706599389868 ], [ 9.435378811241845, 5.447518500884995, 0.577706599389868 ] ]

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

[ "Mg", "Mg", "Ge", "P", "P", "P", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.07142857142857142, 0.5714285714285714, 0.14285714285714285, 0.21428571428571427 ]

[ [ 1.2684611, 0, 0 ], [ 0, 1.2684611, 0 ], [ 0, 0, 1.2639142 ] ]

-94.076294

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

[ [ 0, 0, -0.00042139 ], [ 0, 0, 0.00151578 ], [ 0, 0, 0.00038951 ], [ 0, -0.00060687, -0.00248882 ], [ -0.00052557, 0.00030344, -0.00248882 ], [ 0.00052557, 0.00030344, -0.00248882 ], [ 0, 0, 0.0002464 ], [ 0, 0, 0.0032296 ], [ -0.00159417, -0.00092039, 0.00197291 ], [ 0.00159417, -0.00092039, 0.00197291 ], [ 0, 0.00184078, 0.00197291 ], [ 0, 0.00171021, -0.00113739 ], [ 0.00148108, -0.0008551, -0.00113739 ], [ -0.00148108, -0.0008551, -0.00113739 ] ]

0.000015

9.850188

pbe

true

e0957bd283b7d93d8dd498bf2a5ee7af_160_Mg2Ge1P3Ir8

[ "Hg", "I", "O", "Re" ]

5

A2BCD

HgIO2Re

Re1 Hg1 I1 O2

4

[ 1, 1, 1 ]

3

[ [ 4.14596756, 0, 0 ], [ 0, 4.14596756, 0 ], [ 0, 0, 6.66436404 ] ]

agm001747028

[ [ 0, 0, 3.33218202 ], [ 2.07298378, 2.07298378, 3.33218202 ], [ 0, 0, 0 ], [ 0, 2.07298378, 0 ], [ 2.07298378, 0, 0 ] ]

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

[ "I", "Re", "Hg", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.51714516, 0, 0 ], [ 0, 0.51714516, 0 ], [ 0, 0, 0.80245924 ] ]

-17.641769

[ 0.023, 3.222, 0.052, 0.394, 0.394 ]

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

4.914335

3.006347

pbe

true

2e6a8c798057dc1421fab633b07b7608_123_Re1Hg1I1O2

[ "K", "N", "Se", "Sn" ]

5

A2BCD

KNSe2Sn

K1 Sn1 Se2 N1

4

[ 1, 1, 1 ]

3

[ [ 5.77047971, 0, 0 ], [ 0, 5.77047971, 0 ], [ 0, 0, 4.81585586 ] ]

agm001795609

[ [ 0, 0, 0 ], [ 2.885239855, 2.885239855, 2.40792793 ], [ 0, 2.885239855, 0 ], [ 2.885239855, 0, 0 ], [ 0, 0, 2.40792793 ] ]

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

[ "K", "Sn", "Se", "Se", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.19952382, 0, 0 ], [ 0, 0.19952382, 0 ], [ 0, 0, 0.04647048 ] ]

-14.264004

[ 0.079, -0.054, 0.448, 0.448, 1.747 ]

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

3.991563

3.754334

pbe

true

63f2c12436e4134da713a6d2ef60427a_123_K1Sn1Se2N1

[ "Ac", "Pm", "Pr" ]

13

A6B6C

AcPm6Pr6

Ac1 Pm6 Pr6

3

[ 1, 1, 1 ]

3

[ [ 6.86155405, -0.0005638, 0 ], [ -3.43042747, 5.94247902, 0 ], [ 0, 0, 11.74198495 ] ]

agm003695444

[ [ 0, 0, 0 ], [ 0, 0, 7.539239331305683 ], [ 0, 0, 4.202745618694319 ], [ 0.00016476652258361988, 3.9615041688507064, 0 ], [ 3.4309618134774165, 1.980411051149294, 0 ], [ 0.00015776797515025583, 3.961508210119824, 5.870992475 ], [ 3.430968812024849, 1.9804070098801765, 5.870992475 ], [ -1.715213735, 2.97123951, 8.793155101490028 ], [ 3.430777025, -0.0002819, 8.793155101490028 ], [ 1.7155632899999997, 2.97095761, 8.793013140891983 ], [ 3.430777025, -0.0002819, 2.9488298485099724 ], [ -1.715213735, 2.97123951, 2.9488298485099724 ], [ 1.7155632899999997, 2.97095761, 2.948971809108018 ] ]

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

[ "Ac", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr" ]

2023-11-16 06:57:59

[ 0.07692307692307693, 0.46153846153846156, 0.46153846153846156 ]

[ [ 1.3268272, -0.00003097, 0 ], [ -0.00003097, 1.3267901, 0 ], [ 0, 0, 1.2302098 ] ]

-58.308925

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

[ [ 0, 0, 0 ], [ 0, 0, -0.00789372 ], [ 0, 0, 0.00789372 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00453355 ], [ 0, 0, -0.00453355 ], [ 0, 0, -0.00453355 ], [ 0, 0, 0.00453355 ], [ 0, 0, 0.00453355 ], [ 0, 0, 0.00453355 ] ]

0.001335

24.458128

pbe

true

fd5f62056ec07b297f8bff9cb5e16d5d_191_Ac1Pm6Pr6

[ "Ag", "Tc", "W" ]

4

A2BC

AgTc2W

Tc2 Ag1 W1

3

[ 1, 1, 1 ]

3

[ [ 4.82332222, -0.00254347, 0.00288452 ], [ 3.99057396, 2.70919973, 0.00288452 ], [ 0.92095955, 0.28281714, 4.80096546 ] ]

agm004379060

[ [ 2.4337139325, 0.74736835, 1.2016836249999998 ], [ 0.9854747158834011, 0.3026290795028942, 4.733557888029774 ], [ 4.8029126991165985, 1.4749247604971059, 2.4707748219702252 ], [ 7.3011417975, 2.2421050499999997, 3.605050875 ] ]

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

[ "Ag", "Tc", "Tc", "W" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 7.331196, -0.07290945, 0.24602573 ], [ -0.07290945, 7.546227, 0.07555195 ], [ 0.24602549, 0.07555188, 7.640474 ] ]

-34.710905

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ -0.0058069, -0.00178324, 0.00340083 ], [ 0.0058069, 0.00178324, -0.00340083 ], [ 0, 0, 0 ] ]

0.000016

4.351317

pbe

true

7d428458108e419a8cd439f3b2112ae7_12_Tc2Ag1W1

[ "Al", "Cu", "Nd" ]

4

A2BC

Al2CuNd

Nd1 Al2 Cu1

3

[ 1, 1, 1 ]

3

[ [ 4.18799429, 0, 0 ], [ 2.09399715, 3.62690945, 0 ], [ 2.09399715, 1.20896982, 5.47085749 ] ]

agm001944732

[ [ 0, 0, 0 ], [ 6.28199142113513, 3.6269094399854036, 3.405775976929894 ], [ 2.0939971688648695, 1.2089698300145963, 2.0650815130701057 ], [ 4.187994294999999, 2.4179396349999998, 2.735428745 ] ]

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

[ "Nd", "Al", "Al", "Cu" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -1.7896644, 0, 0 ], [ 0, -1.7896644, 0 ], [ 0, 0, -1.8516139 ] ]

-17.846276

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00096853 ], [ 0, 0, -0.00096853 ], [ 0, 0, 0 ] ]

-0.000006

2.45239

pbe

true

4959f5f5f0314786fd73afa7b534319c_166_Nd1Al2Cu1

[ "As", "Ba", "Os" ]

5

A3BC

AsBaOs3

Ba1 As1 Os3

3

[ 1, 1, 1 ]

3

[ [ 5.06227834, 0, 0 ], [ 0, 5.06227834, 0 ], [ 0, 0, 5.06227834 ] ]

agm002400774

[ [ 2.53113917, 2.53113917, 2.53113917 ], [ 0, 2.53113917, 0 ], [ 0, 0, 2.53113917 ], [ 2.53113917, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "As", "Os", "Os", "Os", "Ba" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.34979257, 0, 0 ], [ 0, 0.34979257, 0 ], [ 0, 0, 0.34979257 ] ]

-21.256584

[ -0.125, 1.343, 1.081, 1.188, -0.054 ]

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

3.570944

9.679351

pbe

true

51e368aca3d89110f15a13f4187367bd_221_Ba1As1Os3

[ "Au", "Sc", "Se" ]

16

A4B3C

AuSc4Se3

Sc8 Au2 Se6

3

[ 1, 1, 1 ]

3

[ [ 6.64545187, 0.02570019, 0 ], [ -2.30594285, 6.46144492, 0 ], [ 0, 0, 7.78863994 ] ]

agm006082595

[ [ 6.079112431167934, 1.6055893023253671, 4.894545756485134 ], [ 2.737020471839383, 1.6667659479756776, 6.781368471938744 ], [ 2.756386496167934, 1.592739207325367, 2.894094183514867 ], [ -0.5857054631606168, 1.6539158529756774, 1.007271468061257 ], [ 4.9252211286124865, 4.8332292827245125, 6.781368471938744 ], [ 1.5831225238320652, 4.894405902674634, 4.894545756485134 ], [ 1.6024951936124865, 4.820379187724512, 1.007271468061257 ], [ -1.7396034111679344, 4.8815558076746335, 2.894094183514867 ], [ 4.9840889025, 0.019275142500000002, 6.87415111254239 ], [ 1.6613629675, 0.0064250475, 0.9144888274576105 ], [ 4.9840889025, 0.019275142500000002, 2.9350121928716537 ], [ 1.6613629675, 0.0064250475, 4.853627747128346 ], [ 3.8311174775, 3.2499976025, 4.817113279020837 ], [ 3.8311174775, 3.2499976025, 0.9841622618136793 ], [ 0.5083915424999998, 3.2371475075, 2.9715266609791633 ], [ 0.5083915424999998, 3.2371475075, 6.804477678186322 ] ]

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

[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Au", "Au", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.125, 0.5, 0.375 ]

[ [ 2.8957665, 0.02584583, 0 ], [ 0.02584647, 2.8524885, 0 ], [ 0, 0, 2.9247348 ] ]

-100.066663

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

[ [ 0.00469008, 0.00630921, -0.00231574 ], [ -0.00312572, 0.00443357, -0.00527089 ], [ 0.00469008, 0.00630921, 0.00231574 ], [ -0.00312572, 0.00443357, 0.00527089 ], [ 0.00312572, -0.00443357, -0.00527089 ], [ -0.00469008, -0.00630921, -0.00231574 ], [ 0.00312572, -0.00443357, 0.00527089 ], [ -0.00469008, -0.00630921, 0.00231574 ], [ 0, 0, -0.00318796 ], [ 0, 0, 0.00318796 ], [ 0, 0, 0.00384152 ], [ 0, 0, -0.00384152 ], [ 0, 0, 0.00220481 ], [ 0, 0, -0.00256915 ], [ 0, 0, -0.00220481 ], [ 0, 0, 0.00256915 ] ]

0.000005

10.093712

pbe

true

ff6d4ef67348536b55db0a29a1ee3a56_13_Sc8Au2Se6

[ "Br", "Cs", "Ru" ]

13

A8B3C2

Br8Cs3Ru2

Cs3 Ru2 Br8

3

[ 1, 1, 1 ]

3

[ [ 7.42609271, 0.00645962, 2.80138201 ], [ 3.18906517, 6.70634415, 2.80101428 ], [ 0.33753979, 0.21292975, 10.32215588 ] ]

agm005635041

[ [ 0, 0, 0 ], [ 2.553237347802683, 1.6143731759229725, 4.4678308651492 ], [ 8.399460322197317, 5.311360344077027, 11.4567213048508 ], [ 5.0630086252597915, 3.2015006077009693, 9.055353128966972 ], [ 5.889689044740209, 3.7242329122990303, 6.869199041033028 ], [ 4.120043397285817, 2.6052157474276165, 11.57219595401719 ], [ 6.832661698806894, 4.320517779032004, 4.352359017364821 ], [ 4.801967549621233, 5.582618635206807, 9.756946495614615 ], [ 7.102346826166525, 1.9449862389642658, 9.757027925263426 ], [ 3.069211401302572, 1.9405871371167154, 8.241527672401322 ], [ 3.8503508438334753, 4.980747281035734, 6.167524244736574 ], [ 6.150730120378768, 1.3431148847931915, 6.167605674385386 ], [ 7.883486268697428, 4.9851463828832845, 7.683024497598679 ] ]

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

[ "Cs", "Cs", "Cs", "Ru", "Ru", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.6153846153846154, 0.23076923076923078, 0.15384615384615385 ]

[ [ 0.8842762, -0.00222708, 0.02902555 ], [ -0.00222708, 0.8863906, 0.01826406 ], [ 0.02906069, 0.01828628, 0.8363978 ] ]

-44.764034

[ 0.004, 0.001, 0.001, 1.876, 1.876, 0.024, 0.024, 0.092, 0.092, 0.092, 0.092, 0.092, 0.092 ]

[ [ 0, 0, 0 ], [ 0.00151132, 0.00095593, -0.00317254 ], [ -0.00151132, -0.00095593, 0.00317254 ], [ 0.00162775, 0.00102948, -0.00163632 ], [ -0.00162775, -0.00102948, 0.00163632 ], [ -0.00039613, -0.00025047, -0.00080179 ], [ 0.00039613, 0.00025047, 0.00080179 ], [ 0.00013664, -0.00072919, -0.00184787 ], [ -0.00060032, 0.00043614, -0.00184794 ], [ 0.00026945, 0.00017045, -0.00092614 ], [ 0.00060032, -0.00043614, 0.00184794 ], [ -0.00013664, 0.00072919, 0.00184787 ], [ -0.00026945, -0.00017045, 0.00092614 ] ]

5.011231

5.996988

pbe

true

c0717188575597c111b9e02014841e3f_12_Cs3Ru2Br8

[ "Ga", "H", "P", "Pt", "S" ]

10

ABCDE

GaHPPtS

Ga2 P2 H2 Pt2 S2

5

[ 1, 1, 1 ]

3

[ [ 6.34230866, 0, 0.00064645 ], [ 0, 3.4996573, 0 ], [ -0.40292406, 0, 7.17517225 ] ]

agm002083659

[ [ 3.935515175452015, 0, 5.377570141134716 ], [ 4.136977205452014, 1.74982865, 1.789984016134716 ], [ 1.221471916495058, 0, 3.3392269743134015 ], [ 1.020009886495058, 1.74982865, 6.926813099313402 ], [ 3.445224210642709, 0, 0.047570090829033504 ], [ 3.243762180642709, 1.74982865, 3.6351562158290336 ], [ 2.280983377588188, 0, 1.160967612484301 ], [ 2.0795213475881877, 1.74982865, 4.748553737484301 ], [ 5.431395714652157, 0, 3.23050307319779 ], [ 5.229933684652157, 1.74982865, 6.81808919819779 ] ]

[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]

[ "Ga", "Ga", "P", "P", "H", "H", "Pt", "Pt", "S", "S" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.2, 0.2 ]

[ [ 3.448913, 0, 0.51856345 ], [ 0, 3.6496954, 0 ], [ 0.5185634, 0, 3.1774864 ] ]

-46.23208

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

[ [ -0.00469552, 0, 0.00795026 ], [ -0.00469552, 0, 0.00795026 ], [ -0.00352482, 0, -0.00363954 ], [ -0.00352482, 0, -0.00363954 ], [ -0.01137794, 0, 0.01314371 ], [ -0.01137794, 0, 0.01314371 ], [ 0.01769054, 0, -0.01579666 ], [ 0.01769054, 0, -0.01579666 ], [ 0.00190774, 0, -0.00165777 ], [ 0.00190774, 0, -0.00165777 ] ]

0

1.697742

pbe

true

10780dbc681a2786f0c5646978d201a1_8_Ga2P2H2Pt2S2

[ "Al", "Bi", "Y" ]

7

A4B2C

AlBi2Y4

Y4 Al1 Bi2

3

[ 1, 1, 1 ]

3

[ [ 5.31398833, 0, 0 ], [ 0, 5.31398833, 0 ], [ 2.65699417, 2.65699417, 8.13072477 ] ]

agm001074260

[ [ 2.656994194836601, 2.656994194836601, 5.312062268897402 ], [ 5.313988305163399, 5.313988305163399, 2.8186625011025987 ], [ 0, 2.656994165, 0 ], [ 2.656994165, 0, 0 ], [ 2.6569941663531393, 2.6569941663531393, 2.200400482139597 ], [ 5.3139883336468605, 5.3139883336468605, 5.930324287860404 ], [ 0, 0, 0 ] ]

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

[ "Y", "Y", "Y", "Y", "Bi", "Bi", "Al" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.2857142857142857, 0.5714285714285714 ]

[ [ 0.6315897, 0, 0 ], [ 0, 0.6315897, 0 ], [ 0, 0, 0.8025194 ] ]

-39.511479

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

[ [ 0, 0, 0.00421562 ], [ 0, 0, -0.00421562 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00225906 ], [ 0, 0, -0.00225906 ], [ 0, 0, 0 ] ]

-0.000001

4.713404

pbe

true

4a0b127412c8838af551570ccb9c1435_139_Y4Al1Bi2

[ "Ba", "Mo", "P" ]

4

A2BC

BaMoP2

Ba1 Mo1 P2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.45268787, 3.45268787 ], [ 3.45268787, 0, 3.45268787 ], [ 3.45268787, 3.45268787, 0 ] ]

agm002721493

[ [ 1.726343935, 1.726343935, 1.726343935 ], [ 5.179031805, 5.179031805, 5.179031805 ], [ 0, 0, 0 ], [ 3.45268787, 3.45268787, 3.45268787 ] ]

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

[ "P", "P", "Mo", "Ba" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.062016, 0, 0 ], [ 0, 4.062016, 0 ], [ 0, 0, 4.062016 ] ]

-22.520169

[ -0.096, -0.096, 1.65, 0.007 ]

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

1.615109

2.529892

pbe

true

91511f5f432fb4a434c2df14af7a43b5_225_Ba1Mo1P2

[ "Br", "Cd", "Mo" ]

8

A6BC

Br6CdMo

Cd1 Mo1 Br6

3

[ 1, 1, 1 ]

3

[ [ 6.9089529, -1e-8, 0 ], [ -3.45447683, 5.98332904, 0 ], [ 0, 0, 18.01288311 ] ]

agm2000142739

[ [ -3.454476726365695, 5.983328860500128, 9.006441735128833 ], [ -2.8787809916813445e-7, 3.9888860432777635, 9.006441735128833 ], [ -1.0948921160692269, 5.7495169322185, 10.51288310675267 ], [ 2.0721966312135747, 4.056774686508292, 10.51288310675267 ], [ -0.977305378778644, 2.1603665111064996, 10.51288310675267 ], [ 0.97730493164595, 2.160366568110692, 7.500000003247333 ], [ -2.0721970083243653, 4.056774572840295, 7.500000003247333 ], [ 1.094891213044126, 5.749516869215722, 7.500000003247333 ] ]

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

[ "Cd", "Mo", "Br", "Br", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.75, 0.125, 0.125 ]

[ [ 0.41198865, -3e-8, 0 ], [ -3e-8, 0.41198868, 0 ], [ 0, 0, -0.1665975 ] ]

-26.679708

[ 0.025, 1.705, 0.003, 0.003, 0.003, 0.003, 0.003, 0.003 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00001881, -0.00211626, -0.00786534 ], [ -0.00184214, 0.00104184, -0.00786534 ], [ 0.00182333, 0.00107442, -0.00786534 ], [ -0.00182333, 0.00107442, 0.00786534 ], [ 0.00184214, 0.00104184, 0.00786534 ], [ -0.00001881, -0.00211626, 0.00786534 ] ]

2

7.283023

pbe

true

5fc6825c5e545684f1e5e59fbb9ff92f_149_Cd1Mo1Br6

[ "Ca", "Rb", "V" ]

5

A3BC

CaRb3V

Rb3 Ca1 V1

3

[ 1, 1, 1 ]

3

[ [ 6.95188406, 0, 0 ], [ 0, 6.95188406, 0 ], [ 0, 0, 6.95188406 ] ]

agm002443138

[ [ 3.47594203, 3.47594203, 3.47594203 ], [ 0, 3.47594203, 0 ], [ 0, 0, 3.47594203 ], [ 3.47594203, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Ca", "Rb", "Rb", "Rb", "V" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.50250614, 0, 0 ], [ 0, 0.50250614, 0 ], [ 0, 0, 0.50250614 ] ]

-9.269784

[ 0.018, 0.036, 0.036, 0.036, 3.318 ]

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

5.274888

6.713086

pbe

true

40b1ecb9ac975109d4979aede57e12ca_221_Rb3Ca1V1

[ "Cd", "Dy", "Er" ]

9

A4B3C2

Cd2Dy3Er4

Dy3 Er4 Cd2

3

[ 1, 1, 1 ]

3

[ [ 4.83960942, 0, 0 ], [ 0, 7.69990446, 0.63726366 ], [ -2.41980472, -2.88257884, 6.67677153 ] ]

agm003341707

[ [ 2.4198047264747444, 0.30731453726095503, 5.366361790401212 ], [ -2.6474743775337757e-8, 4.510011082739045, 1.9476733995987872 ], [ 0, 0, 0 ], [ 2.41980226486607, 2.2483959365792385, 0.9683276036954882 ], [ 2.4198022604217586, 3.6119899139563065, 4.1545753026818595 ], [ 0.0000024351339303861706, 2.5689296834207607, 6.345707586304512 ], [ 0.0000024395782418453466, 1.205335706043694, 3.15945988731814 ], [ 1.7520950084667328e-8, -1.9169898836440868, 4.458785294551054 ], [ 2.41980468247905, 6.734315503644088, 2.8552498954489454 ] ]

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

[ "Dy", "Dy", "Dy", "Er", "Er", "Er", "Er", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.2222222222222222, 0.3333333333333333, 0.4444444444444444 ]

[ [ 1.2991412, 0, 0 ], [ 0, 1.1811801, -0.00800076 ], [ 0, -0.00800082, 1.2445095 ] ]

-34.559278

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

[ [ 0, -0.00006581, 0.00018502 ], [ 0, 0.00006581, -0.00018502 ], [ 0, 0, 0 ], [ 0, 0.00113389, -0.00007962 ], [ 0, -0.00186319, -0.00015853 ], [ 0, -0.00113389, 0.00007962 ], [ 0, 0.00186319, 0.00015853 ], [ 0, -0.00220599, 0.00253017 ], [ 0, 0.00220599, -0.00253017 ] ]

0.000517

11.363872

pbe

true

a489e8dd2a8a61b2c571acf77c2616d3_12_Dy3Er4Cd2

[ "Cd", "La", "Nd" ]

11

A7B3C

CdLa3Nd7

La3 Nd7 Cd1

3

[ 1, 1, 1 ]

3

[ [ 5.99482037, -0.15368955, -0.19682052 ], [ -2.76538022, 8.13750143, 1.00831448 ], [ -2.76538022, -0.99456552, 8.13919326 ] ]

agm003582102

[ [ -2.76538022, 6.220831530261685, 2.5049680624957666 ], [ 2.997410185, -0.076844775, -0.09841026 ], [ -2.76538022, 0.9221043797383165, 6.642539677504234 ], [ 0.11729263122046364, 1.546077102741009, 1.9799634827308397 ], [ 0.14060720523802692, -0.47076167109795836, 4.839369131166099 ], [ 0.3234527247619731, 2.1801164992243223, 8.234181695888315 ], [ 0.14060720523802686, 4.809129860775678, 0.7165055241116844 ], [ -2.76538022, 3.571467955, 4.57375387 ], [ 0.32345272476197334, 7.460008031097959, 4.111318088833901 ], [ 0.34676729877953616, 5.443169257258991, 6.970723737269161 ], [ 0.23202996500000017, 3.49462318, 4.47534361 ] ]

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

[ "La", "La", "La", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Cd" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.2727272727272727, 0.6363636363636364 ]

[ [ 0.58960867, 0.05838975, 0.07477607 ], [ 0.05838976, 0.8094039, -0.1036292 ], [ 0.07477609, -0.1036292, 0.7576126 ] ]

-47.403839

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

[ [ 0, -0.00087492, 0.00068319 ], [ 0, 0, 0 ], [ 0, 0.00087492, -0.00068319 ], [ -0.00345388, -0.00031493, -0.00040331 ], [ 0.00165573, -0.00014607, 0.00044493 ], [ -0.00165573, -0.00046707, 0.00003385 ], [ 0.00165573, 0.00046707, -0.00003385 ], [ 0, 0, 0 ], [ -0.00165573, 0.00014607, -0.00044493 ], [ 0.00345388, 0.00031493, 0.00040331 ], [ 0, 0, 0 ] ]

0.001843

14.708827

pbe

true

285227a59174bc2cf5b1bfd9468dad49_12_La3Nd7Cd1

[ "Cu", "Li", "Pd" ]

11

A8B2C

CuLi8Pd2

Li8 Cu1 Pd2

3

[ 1, 1, 1 ]

3

[ [ 4.3576838, 0, 0 ], [ 0, 4.3576838, 0 ], [ 0, 0, 8.94101068 ] ]

agm003515422

[ [ 0, 2.1788419, 4.47050534 ], [ 2.1788419, 0, 4.47050534 ], [ 2.1788419, 2.1788419, 2.864155850782229 ], [ 2.1788419, 2.1788419, 6.076854829217772 ], [ 0, 2.1788419, 1.3464886700951055 ], [ 2.1788419, 0, 1.3464886700951055 ], [ 0, 2.1788419, 7.594522009904894 ], [ 2.1788419, 0, 7.594522009904894 ], [ 0, 0, 0 ], [ 0, 0, 2.8405075034043765 ], [ 0, 0, 6.100503176595624 ] ]

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Cu", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.7272727272727273, 0.18181818181818182 ]

[ [ -0.924939, 0, 0 ], [ 0, -0.924939, 0 ], [ 0, 0, -0.8529708 ] ]

-31.686046

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00054869 ], [ 0, 0, -0.00054869 ], [ 0, 0, 0.00190579 ], [ 0, 0, 0.00190579 ], [ 0, 0, -0.00190579 ], [ 0, 0, -0.00190579 ], [ 0, 0, 0 ], [ 0, 0, 0.00395575 ], [ 0, 0, -0.00395575 ] ]

-0

3.301024

pbe

true

755efdb0f288eb627dbaf6ecc0051224_123_Li8Cu1Pd2

[ "Dy", "Tm", "W" ]

6

A4BC

DyTmW4

Dy1 Tm1 W4

3

[ 1, 1, 1 ]

3

[ [ 5.52804895, 0, 0 ], [ 2.76402448, 4.78743083, 0 ], [ 2.76402448, 1.59581028, 4.51363307 ] ]

agm001174467

[ [ 0, 0, 0 ], [ 5.528051690134183, 3.1916189419815755, 0.5641429740219015 ], [ 5.528051690134183, 1.595752079549224, 2.8210395357362326 ], [ 6.910112936288214, 3.9895523756978397, 2.8210395357362326 ], [ 4.1459904489803305, 3.9895523756978397, 2.8210395357362326 ], [ 2.7640244774999996, 1.5958102775, 1.1284082675 ] ]

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

[ "Tm", "W", "W", "W", "W", "Dy" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 6.1169996, 0, 0 ], [ 0, 6.1169996, 0 ], [ 0, 0, 6.1169996 ] ]

-60.149176

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

[ [ 0, 0, 0 ], [ 0, 0, 0.00146073 ], [ 0, 0.00137719, -0.00048691 ], [ -0.00119268, -0.0006886, -0.00048691 ], [ 0.00119268, -0.0006886, -0.00048691 ], [ 0, 0, 0 ] ]

0.000011

9.325466

pbe

true

7da16ec58a82eab92bf0c5d98f8711ed_216_Dy1Tm1W4

[ "I", "Mo", "S" ]

12

ABC

IMoS

Mo4 S4 I4

3

[ 1, 1, 1 ]

3

[ [ 4.88814824, 0, 0 ], [ 0, 7.02730262, 1.46196254 ], [ 0, -1.78829989, 8.92064024 ] ]

agm001032375

[ [ 1.4600130864791496, 2.501890921965334, 1.5105626675861221 ], [ 3.904087206479149, -0.7765395019653335, 8.141058842413878 ], [ 3.4281351535208504, 2.7371118080346664, 8.87204011241388 ], [ 0.9840610335208504, 6.015542231965334, 2.241543937586122 ], [ 1.576700223901415, -0.8220781195324034, 8.49073948020699 ], [ 4.020774343901415, 2.547429539532404, 1.16088202979301 ], [ 3.311448016098584, 6.061080849532404, 1.89186329979301 ], [ 0.8673738960985846, 2.6915731904675964, 9.221720750206991 ], [ 1.2517779225736672, 4.893956366049067, 7.406471723514557 ], [ 3.695852042573667, 3.858697673950934, 3.707112326485444 ], [ 3.636370317426332, 0.3450463639509341, 2.976131056485444 ], [ 1.1922961974263326, 1.380305056049066, 6.675490453514557 ] ]

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

[ "S", "S", "S", "S", "Mo", "Mo", "Mo", "Mo", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.74606514, 0, 0 ], [ 0, 0.9162103, -0.13572282 ], [ 0, -0.13572267, 0.9688327 ] ]

-69.668827

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

[ [ 0.0002069, -0.00179786, -0.00090114 ], [ 0.0002069, 0.00179786, 0.00090114 ], [ -0.0002069, 0.00179786, 0.00090114 ], [ -0.0002069, -0.00179786, -0.00090114 ], [ 0.0008406, 0.00274127, -0.00026942 ], [ 0.0008406, -0.00274127, 0.00026942 ], [ -0.0008406, -0.00274127, 0.00026942 ], [ -0.0008406, 0.00274127, -0.00026942 ], [ -0.0010987, 0.00055541, -0.00041084 ], [ -0.0010987, -0.00055541, 0.00041084 ], [ 0.0010987, -0.00055541, 0.00041084 ], [ 0.0010987, 0.00055541, -0.00041084 ] ]

-0

5.925333

pbe

true

6ac32b116cdca47aa5768b818ebb7d6d_14_Mo4S4I4

[ "K", "Pt", "Tl" ]

12

A8B3C

KPt8Tl3

K1 Tl3 Pt8

3

[ 1, 1, 1 ]

3

[ [ 5.25479422, 0, 1.58628905 ], [ 2.38796712, 4.6808627, 1.58628905 ], [ 0.00212703, 0.00130257, 9.48970258 ] ]

agm005978698

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[ "K", "Tl", "Tl", "Tl", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.6666666666666666, 0.25 ]

[ [ 8.073455, -0.00145748, 0.0078852 ], [ -0.00145748, 8.074942, 0.00482923 ], [ 0.0078852, 0.00482923, 8.049714 ] ]

-57.634302

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0

9.624536

pbe

true

a1ae53630149292252aaa59a176610a0_160_K1Tl3Pt8

[ "Mo", "Nb", "Os" ]

9

A6B2C

Mo6Nb2Os

Nb2 Mo6 Os1

3

[ 1, 1, 1 ]

3

[ [ 5.0267482, -0.1013127, -0.75229595 ], [ 0.0767845, 4.9624225, -0.09657574 ], [ -0.58870456, 2.61179907, 6.12832124 ] ]

agm005662156

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[ "Nb", "Nb", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Os" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]

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-94.424352

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6.873688

pbe

true

ec4d26a90c48a795a2194f12bb7b2fa0_12_Nb2Mo6Os1

[ "Nd", "Rh", "Tl" ]

10

A5B4C

Nd5Rh4Tl

Nd5 Tl1 Rh4

3

[ 1, 1, 1 ]

3

[ [ 3.53906918, 0, 0 ], [ 0, 3.53906818, 0 ], [ 0, 0, 19.06195507 ] ]

agm006120861

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[ "Nd", "Nd", "Nd", "Nd", "Nd", "Tl", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.5, 0.4, 0.1 ]

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0.000011

9.553204

pbe

true

6056fc4d115d42c9760db2b74007cdb9_123_Nd5Tl1Rh4

[ "Nd", "Sc", "Tm" ]

8

A5B2C

NdSc2Tm5

Nd1 Tm5 Sc2

3

[ 1, 1, 1 ]

3

[ [ 6.87863348, -0.00001199, -0.00003847 ], [ 0.00014492, 6.87903332, -0.00021214 ], [ -3.43908093, -3.43936297, 4.91703543 ] ]

agm003466717

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

[ "Nd", "Tm", "Tm", "Tm", "Tm", "Tm", "Sc", "Sc" ]

2023-11-16 06:57:59

[ 0.125, 0.25, 0.625 ]

[ [ 1.0424712, 0.00002015, 0.00005682 ], [ 0.00002015, 1.0425924, -0.00000214 ], [ 0.00005682, -0.00000214, 0.99929667 ] ]

-39.421737

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0.000021

13.337101

pbe

true

ee7a9e35df4dafdaf471fd749db46303_107_Nd1Tm5Sc2

[ "P", "Pb", "Pd" ]

7

A4B2C

P2PbPd4

P2 Pd4 Pb1

3

[ 1, 1, 1 ]

3

[ [ 4.52904181, 0, 0 ], [ 0, 4.30374792, -1.27822525 ], [ 0, -0.49514218, 6.21728401 ] ]

agm006025847

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

[ "P", "P", "Pd", "Pd", "Pd", "Pd", "Pb" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]

[ [ 7.380591, 0, 0 ], [ 0, 7.05116, -0.05302009 ], [ 0, -0.05302009, 6.888393 ] ]

-37.965922

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-0.000003

2.562094

pbe

true

c9cc14eb08957a8b4a8dcb74ca5be9ad_65_P2Pd4Pb1

[ "P", "Tc", "Y" ]

8

A2BC

P2TcY

Y2 Tc2 P4

3

[ 1, 1, 1 ]

3

[ [ 5.37656156, 0, 0 ], [ 0, 5.37656156, 0 ], [ 2.68828078, 2.68828078, 6.39367996 ] ]

agm002875359

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

[ "Y", "Y", "P", "P", "P", "P", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.4735869, 0, 0 ], [ 0, 1.4735869, 0 ], [ 0, 0, 1.4513743 ] ]

-59.144099

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0

0.750279

pbe

true

250df9ab440df92f675fde214b096c92_122_Y2Tc2P4

[ "Ag", "Ca", "Dy", "Mg" ]

4

ABCD

AgCaDyMg

Ca1 Dy1 Mg1 Ag1

4

[ 1, 1, 1 ]

3

[ [ 3.73135384, 0, 0 ], [ 0, 3.73135384, 0 ], [ 0, 0, 7.69845356 ] ]

agm005210764

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

[ "Ca", "Dy", "Mg", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.205309, 0, 0 ], [ 0, 2.205309, 0 ], [ 0, 0, 1.759021 ] ]

-11.818071

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0.000014

3.611273

pbe

true

7fa21154027d9e814b8f031559792616_99_Ca1Dy1Mg1Ag1

[ "Bi", "K", "Pr", "Te" ]

8

A4B2CD

BiK2PrTe4

K2 Pr1 Bi1 Te4

4

[ 1, 1, 1 ]

3

[ [ 4.61184729, 0, 0 ], [ 0, 8.04586283, 0.15488008 ], [ 0, -2.80543141, 8.22447481 ] ]

agm004835338

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

[ "K", "K", "Pr", "Bi", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.125, 0.25, 0.125, 0.5 ]

[ [ 0.5601351, 0, 0 ], [ 0, 0.643688, -0.03826713 ], [ 0, -0.03826719, 0.64360464 ] ]

-31.536668

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

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-0.000001

-0.000083

pbe

true

618f5a5a383b782846d83efaa9188c41_10_K2Pr1Bi1Te4

[ "Cs", "I", "Na", "Tl" ]

12

A6B3C2D

CsI6Na3Tl2

Cs1 Na3 Tl2 I6

4

[ 1, 1, 1 ]

3

[ [ 4.84407911, 0, 0 ], [ 0, 9.95251891, 0.17993368 ], [ -2.42203955, -3.05732936, 10.35418665 ] ]

agm004620056

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

[ "Cs", "Na", "Na", "Na", "Tl", "Tl", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.5, 0.25, 0.16666666666666666 ]

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-31.896438

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0

pbe

true

d00c8362b85de94a3c3637c0fef7ea79_12_Cs1Na3Tl2I6

[ "Hf", "Mg", "S", "Sr" ]

18

A5B2CD

HfMgS5Sr2

Sr4 Hf2 Mg2 S10

4

[ 1, 1, 1 ]

3

[ [ 3.9373694, 0, 0 ], [ -1.9686847, 8.436979, 0 ], [ 0, 0, 12.98066385 ] ]

agm005159568

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

[ "Sr", "Sr", "Sr", "Sr", "Hf", "Hf", "Mg", "Mg", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

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-0

-0.000065

pbe

true

69d687508b7fecf901e706127a252284_36_Sr4Hf2Mg2S10

[ "La", "Nd", "Sm", "Tm" ]

12

A2B2CD

La2NdSmTm2

La4 Nd2 Sm2 Tm4

4

[ 1, 1, 1 ]

3

[ [ 5.67477819, 0, 0 ], [ 0, 6.94253194, 0 ], [ 0, 0, 10.37713811 ] ]

agm004740913

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

[ "La", "La", "La", "La", "Nd", "Nd", "Sm", "Sm", "Tm", "Tm", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

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-55.724566

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

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-0.000102

17.741852

pbe

true

816825bb965bedee9fb385f47cf6d77e_26_La4Nd2Sm2Tm4

[ "Mn", "P", "S", "Ta" ]

5

A2BCD

MnP2STa

Ta1 Mn1 P2 S1

4

[ 1, 1, 1 ]

3

[ [ 4.37513576, 0, 0 ], [ 0, 4.37513576, 0 ], [ 0, 0, 4.45132767 ] ]

agm001765595

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

[ "P", "P", "S", "Mn", "Ta" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 2.057142, 0, 0 ], [ 0, 2.057142, 0 ], [ 0, 0, 2.0127542 ] ]

-32.740393

[ -0.06, -0.06, -0.051, 2.278, 1.167 ]

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

3.839023

3.808049

pbe

true

4e964aa4f19b792cec10c7d64fb2b336_123_Ta1Mn1P2S1

[ "Mo", "N", "S", "Te" ]

5

A2BCD

MoN2STe

Te1 Mo1 S1 N2

4

[ 1, 1, 1 ]

3

[ [ 3.96637524, 0, 0 ], [ 0, 3.96637524, 0 ], [ 0, 0, 5.0772601 ] ]

agm001730978

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

[ "Mo", "Te", "S", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.63636625, 0, 0 ], [ 0, 0.63636625, 0 ], [ 0, 0, 0.56450844 ] ]

-31.785408

[ 0, 0, 0, 0, 0 ]

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

0.000059

2.915519

pbe

true

8fbf5ee17520635ac8e15e937007aa49_123_Te1Mo1S1N2

[ "Na", "Nd", "Pd", "Tl" ]

4

ABCD

NaNdPdTl

Na1 Nd1 Tl1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 5.18260306, 0, 0 ], [ 2.59130153, 4.48826591, 0 ], [ 2.59130153, 1.49608864, 4.23157768 ] ]

agm001386536

[ [ 0, 0, 0 ], [ 2.59130153, 1.4960886375, 1.05789442 ], [ 5.18260306, 2.992177275, 2.11578884 ], [ 7.77390459, 4.4882659125, 3.17368326 ] ]

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

[ "Na", "Tl", "Nd", "Pd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.3946342, 0, 0 ], [ 0, 3.3946342, 0 ], [ 0, 0, 3.3946342 ] ]

-14.766858

[ 0, 0, 0, 0 ]

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

-0.000007

2.763402

pbe

true

1df372d3f9776d73c20e02b97a31a882_216_Na1Nd1Tl1Pd1

[ "Sm", "Tb", "Tm", "Y" ]

7

A2B2C2D

Sm2Tb2Tm2Y

Tb2 Sm2 Y1 Tm2

4

[ 1, 1, 1 ]

3

[ [ 3.51439274, 0, 0 ], [ -1.75719637, 5.61118035, 1.60087802 ], [ 0, 0.71848372, 11.76340307 ] ]

agm004548149

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

[ "Tb", "Tb", "Sm", "Sm", "Y", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.2857142857142857, 0.2857142857142857, 0.14285714285714285 ]

[ [ 0.6900273, 0, 0 ], [ 0, 0.7569328, 0.05844922 ], [ 0, 0.05844917, 0.7805689 ] ]

-33.482088

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

[ [ 0, -0.00138306, -0.00196773 ], [ 0, 0.00138306, 0.00196773 ], [ 0, -0.00088873, 0.00041939 ], [ 0, 0.00088873, -0.00041939 ], [ 0, 0, 0 ], [ 0, 0.00083033, 0.00217539 ], [ 0, -0.00083033, -0.00217539 ] ]

0.000164

11.404424

pbe

true

2d25f59fc25b8adf014775f36b48a2f4_12_Tb2Sm2Y1Tm2

[ "Er", "Ge", "Ho", "Ni" ]

6

A2B2CD

ErGe2HoNi2

Ho1 Er1 Ni2 Ge2

4

[ 1, 1, 1 ]

3

[ [ 4.20173941, 0, 0 ], [ -2.1008697, 3.63881307, 0 ], [ 0, 0, 7.06198246 ] ]

agm004742612

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

[ "Ho", "Er", "Ni", "Ni", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.3333333333333333 ]

[ [ -2.4842763, 0, 0 ], [ 0, -2.4842763, 0 ], [ 0, 0, -2.5691795 ] ]

-34.53556

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00118341 ], [ 0, 0, 0.00118341 ], [ 0, 0, -0.01258138 ], [ 0, 0, 0.01258138 ] ]

-0.000003

4.668894

pbe

true

d9d55da9ea841726c9a2ee4da3ecbb42_164_Ho1Er1Ni2Ge2

[ "F", "Li", "Na", "Zn" ]

12

A8B2CD

F8LiNaZn2

Na1 Li1 Zn2 F8

4

[ 1, 1, 1 ]

3

[ [ 4.8138442, 0.15937334, 0.14818669 ], [ 0.23013316, 4.83343123, 0.15609857 ], [ 0.22352257, 0.21531405, 6.46709984 ] ]

agm004910849

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

[ "Na", "Li", "Zn", "Zn", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666 ]

[ [ 3.4996388, 0.00509001, 0.28019017 ], [ 0.00509006, 2.7199073, 0.23541193 ], [ 0.28019, 0.2354118, 2.9403546 ] ]

-45.68432

[ 0.001, 0.003, 0.225, 0.225, 0.191, 0.204, 0.191, 0.191, 0.204, 0.191, 0.158, 0.158 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00001444, -0.00096772, 0.00014536 ], [ 0.00001444, 0.00096772, -0.00014536 ], [ 0.00165231, 0.00281998, -0.00491238 ], [ 0.00053865, 0.00009741, -0.00097796 ], [ -0.00274495, -0.00296377, -0.00185933 ], [ -0.00165231, -0.00281998, 0.00491238 ], [ -0.00053865, -0.00009741, 0.00097796 ], [ 0.00274495, 0.00296377, 0.00185933 ], [ -0.00107891, 0.00055797, -0.00372978 ], [ 0.00107891, -0.00055797, 0.00372978 ] ]

2.073856

5.762619

pbe

true

addb53dc6d7264076235f558ee89c296_2_Na1Li1Zn2F8

[ "I", "Pb", "Sb", "Se" ]

5

A2BCD

I2PbSbSe

Sb1 Pb1 Se1 I2

4

[ 1, 1, 1 ]

3

[ [ 5.75422378, 0, 0 ], [ 0, 5.75422378, 0 ], [ 0, 0, 5.56108176 ] ]

agm001712814

[ [ 2.87711189, 2.87711189, 2.78054088 ], [ 0, 2.87711189, 0 ], [ 2.87711189, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.78054088 ] ]

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

[ "Pb", "I", "I", "Se", "Sb" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.0420115, 0, 0 ], [ 0, 1.0420115, 0 ], [ 0, 0, 0.8681863 ] ]

-12.799482

[ 0, 0, 0, 0, 0 ]

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

0.000037

5.271596

pbe

true

08c79414e7e7c9fac8c13dc6ad2957cb_123_Sb1Pb1Se1I2

[ "In", "Na", "Pb" ]

30

A12B2C

InNa12Pb2

Na24 In2 Pb4

3

[ 1, 1, 1 ]

3

[ [ 6.75680665, 0, 0 ], [ 0, 6.75680743, -4e-8 ], [ 0, -0.00000105, 23.77060504 ] ]

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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Tb2 Tm4 Tl4

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2023-11-16 06:57:59

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10

A4B3C2D

Al3InSr2Zn4

Sr2 Al3 Zn4 In1

4

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3

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2023-11-16 06:57:59

[ 0.3, 0.1, 0.2, 0.4 ]

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As4Na2Pt3Rh

Na2 As4 Pt3 Rh1

4

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2023-11-16 06:57:59

[ 0.4, 0.2, 0.3, 0.1 ]

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Ba3ErO9Tc2

Ba3 Er1 Tc2 O9

4

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2023-11-16 06:57:59

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Ba2 Sc1 W3 O12

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2023-11-16 06:57:59

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A2BCD

BiO2PmS

Pm2 Bi2 S2 O4

4

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2023-11-16 06:57:59

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0

pbe

true

29a5c1f7b512c009c766c1b9fe272417_11_Pm2Bi2S2O4

[ "Br", "In", "Mn", "Sr" ]

10

A6B2CD

Br6In2MnSr

Sr1 Mn1 In2 Br6

4

[ 1, 1, 1 ]

3

[ [ 8.01644607, 0.00002788, 0.00111884 ], [ 4.00821349, 6.94511854, -0.00009377 ], [ 4.00918079, 2.31479264, 6.281417 ] ]

agm004956195

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[ "Sr", "Mn", "In", "In", "Br", "Br", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.1, 0.1 ]

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-37.400507

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4.959068

0

pbe

true

1a21b321a6aa615d012480b1a376c6bf_148_Sr1Mn1In2Br6

[ "Ga", "K", "O", "Sn" ]

20

A6B2CD

Ga2KO6Sn

K2 Ga4 Sn2 O12

4

[ 1, 1, 1 ]

3

[ [ 6.43603516, -0.07936423, -0.08236215 ], [ 1.96220461, 7.2601051, -1.18019681 ], [ 1.96220461, -1.44845487, 7.21137775 ] ]

agm004975330

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

[ "K", "K", "Ga", "Ga", "Ga", "Ga", "Sn", "Sn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.6, 0.1 ]

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-111.567777

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2.210537

-0.948543

pbe

true

94149d457344bc049562bfcb2cfbfd8a_15_K2Ga4Sn2O12

[ "S", "Tb", "Tl", "Y" ]

12

A6B3C2D

S6TbTl3Y2

Tb1 Y2 Tl3 S6

4

[ 1, 1, 1 ]

3

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agm004628757

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[ "Tb", "Y", "Y", "Tl", "Tl", "Tl", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.5, 0.08333333333333333, 0.25, 0.16666666666666666 ]

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-67.324023

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0

pbe

true

649a4df2b6d313f030494b347dab9304_12_Tb1Y2Tl3S6

[ "Cl", "W" ]

5

A4B

Cl4W

W1 Cl4

2

[ 1, 1, 1 ]

3

[ [ 17.2765641, 0, 0 ], [ -8.63828205, 14.9619434, 0 ], [ 0, 0, 3.28404957 ] ]

agm1000011504

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

[ "Cl", "Cl", "Cl", "Cl", "W" ]

2023-11-16 06:57:59

[ 0.8, 0.2 ]

[ [ -0.10626529, 0.00148851, 0.02035921 ], [ 0.00148853, -0.10400363, -0.01348201 ], [ 0.02035922, -0.01348199, 0.00146865 ] ]

-23.136835

[ 0.009, 0.009, 0.009, 0.01, 0.618 ]

[ [ 0.00283279, -0.00196524, 0.00239479 ], [ 0.00132015, -0.00235089, -0.00207612 ], [ -0.00134789, 0.00005753, -0.00240187 ], [ -0.00176429, -0.00059995, 0.00163593 ], [ -0.00104076, 0.00485854, 0.00044728 ] ]

0.853122

1.543397

pbe

true

a6f8ec19f8c1f3bab6a53bf124d98e54_10_W1Cl4

[ "Mg", "U" ]

4

AB

MgU

Mg2 U2

2

[ 1, 1, 1 ]

3

[ [ 2.85942729, 0, 0 ], [ 0, 2.85942729, 0 ], [ 0, 0, 10.30874828 ] ]

agm002221383

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

[ "Mg", "Mg", "U", "U" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 1.6548492, 0, 0 ], [ 0, 1.6548492, 0 ], [ 0, 0, 1.0337723 ] ]

-24.885445

[ 0, 0, 0.243, 0.243 ]

[ [ 0, 0, 0.00082472 ], [ 0, 0, -0.00082472 ], [ 0, 0, 0.00468557 ], [ 0, 0, -0.00468557 ] ]

0.524217

7.560188

pbe

true

0c3c2976aea7932de2f49865e399cd7b_129_Mg2U2

[ "Ag", "La", "Li" ]

13

A9B3C

Ag3LaLi9

Li9 La1 Ag3

3

[ 1, 1, 1 ]

3

[ [ 5.24842175, 0.14509303, 2.13041153 ], [ 2.68835764, 6.8289115, 1.09124371 ], [ 0.13325644, 0.07254652, 7.2018515 ] ]

agm006018580

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "La", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.23076923076923078, 0.07692307692307693, 0.6923076923076923 ]

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-31.927421

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0.637146

7.993228

pbe

true

518dad86dd32852afa47cdf4aef37eeb_12_Li9La1Ag3