LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "F", "Pt", "Ru" ]

5

A3BC

FPtRu3

Ru3 Pt1 F1

3

[ 1, 1, 1 ]

3

[ [ 4.87178453, 0, 0 ], [ 0, 4.87178453, 0 ], [ 0, 0, 4.87178453 ] ]

agm002466397

[ [ 0, 2.435892265, 0 ], [ 0, 0, 2.435892265 ], [ 2.435892265, 0, 0 ], [ 0, 0, 0 ], [ 2.435892265, 2.435892265, 2.435892265 ] ]

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

[ "Ru", "Ru", "Ru", "Pt", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.4316193, 0, 0 ], [ 0, 0.4316193, 0 ], [ 0, 0, 0.4316193 ] ]

-26.919406

[ 2.167, 2.633, 1.589, 0.533, 0.127 ]

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

7.367253

4.859847

pbe

true

7b072c2bedea9267ba6b342d7f913291_221_Ru3Pt1F1

[ "Ga", "O", "Ti" ]

12

A4BC

GaOTi4

Ti8 Ga2 O2

3

[ 1, 1, 1 ]

3

[ [ 5.55811264, 0, -0.08787889 ], [ 0, 5.72460948, 0 ], [ -0.16681843, 0, 5.64980442 ] ]

agm003742908

[ [ 5.015154581080091, 3.549172294688274, 0.9247958779058868 ], [ 3.1551959489199093, 0.686867554688274, 4.593190207094113 ], [ 1.7630842122120725, 1.934153196413472, 2.2363595762707678 ], [ 0.8491536777879277, 4.796457936413472, 3.3695053987292316 ], [ 0.37613962891990893, 2.175437185311726, 4.637129652094114 ], [ 2.236098261080091, 5.0377419253117255, 0.9687353229058868 ], [ 3.628209997787928, 3.790456283586528, 3.3255659537292317 ], [ 4.542140532212072, 0.9281515435865278, 2.192420131270768 ], [ 0, 0, 0 ], [ 2.77905632, 2.86230474, -0.043939445 ], [ 2.695647105, 0, 2.780962765 ], [ -0.083409215, 2.86230474, 2.82490221 ] ]

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

[ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ga", "Ga", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ -0.1156415, 0, -0.06882156 ], [ 0, 0.11149245, 0 ], [ -0.06882141, 0, 0.21292995 ] ]

-89.644789

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

[ [ -0.00102721, -0.0021448, 0.0026701 ], [ 0.00102721, -0.0021448, -0.0026701 ], [ -0.00235835, 0.00074096, -0.00113648 ], [ 0.00235835, 0.00074096, 0.00113648 ], [ 0.00102721, 0.0021448, -0.0026701 ], [ -0.00102721, 0.0021448, 0.0026701 ], [ 0.00235835, -0.00074096, 0.00113648 ], [ -0.00235835, -0.00074096, -0.00113648 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000001

8.322722

pbe

true

e66203593280368cd4f1c48cedd144a5_14_Ti8Ga2O2

[ "Ga", "Pt", "Si" ]

5

A3BC

GaPt3Si

Ga1 Si1 Pt3

3

[ 1, 1, 1 ]

3

[ [ 4.56223793, 0, 0 ], [ 0, 4.56223793, 0 ], [ 0, 0, 4.56223793 ] ]

agm002603150

[ [ 0, 0, 0 ], [ 2.281118965, 2.281118965, 2.281118965 ], [ 0, 2.281118965, 0 ], [ 0, 0, 2.281118965 ], [ 2.281118965, 0, 0 ] ]

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

[ "Si", "Ga", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 5.175113, 0, 0 ], [ 0, 5.175113, 0 ], [ 0, 0, 5.175113 ] ]

-25.703909

[ 0, 0, 0.003, 0, -0.003 ]

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

0

7.025646

pbe

true

c18b6c1baaf64f74e66da02000ca2ee6_221_Ga1Si1Pt3

[ "Ho", "Np", "Tc" ]

4

A2BC

HoNpTc2

Ho1 Np1 Tc2

3

[ 1, 1, 1 ]

3

[ [ 3.3356593, 0, 0 ], [ 0, 4.79656843, 0 ], [ 0, 0, 4.79656843 ] ]

agm001245644

[ [ 1.66782965, 2.398284215, 2.398284215 ], [ 1.66782965, 0, 0 ], [ 0, 0, 2.398284215 ], [ 0, 2.398284215, 0 ] ]

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

[ "Np", "Ho", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.974849, 0, 0 ], [ 0, 5.1217675, 0 ], [ 0, 0, 5.1217675 ] ]

-37.815546

[ 2.88, 0.058, -0.507, -0.507 ]

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

2.002176

7.138732

pbe

true

b7fc9c2ff4ad074d74b38db4f9364771_123_Ho1Np1Tc2

[ "Ho", "Pr", "Tm" ]

12

A9B2C

Ho2Pr9Tm

Pr9 Ho2 Tm1

3

[ 1, 1, 1 ]

3

[ [ 5.17740738, 0, 0 ], [ 0, 5.17740738, 0 ], [ 0, 0, 15.53435019 ] ]

agm005905502

[ [ 2.58870369, 2.58870369, 0 ], [ 2.58870369, 2.58870369, 5.175354826098552 ], [ 2.58870369, 2.58870369, 10.358995363901446 ], [ 2.58870369, 0, 2.582743082054925 ], [ 2.58870369, 0, 7.767175095 ], [ 2.58870369, 0, 12.951607107945076 ], [ 0, 2.58870369, 2.582743082054925 ], [ 0, 2.58870369, 7.767175095 ], [ 0, 2.58870369, 12.951607107945076 ], [ 0, 0, 5.173367982709252 ], [ 0, 0, 10.360982207290748 ], [ 0, 0, 0 ] ]

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

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Ho", "Ho", "Tm" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.75, 0.08333333333333333 ]

[ [ 1.2136313, 0, 0 ], [ 0, 1.2136313, 0 ], [ 0, 0, 1.2130551 ] ]

-56.475007

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

[ [ 0, 0, 0 ], [ 0, 0, -0.00163394 ], [ 0, 0, 0.00163394 ], [ 0, 0, -0.00338189 ], [ 0, 0, 0 ], [ 0, 0, 0.00338189 ], [ 0, 0, -0.00338189 ], [ 0, 0, 0 ], [ 0, 0, 0.00338189 ], [ 0, 0, 0.00264965 ], [ 0, 0, -0.00264965 ], [ 0, 0, 0 ] ]

0.000001

19.237848

pbe

true

a1787f9058eac3fd9051f3018428b59b_123_Pr9Ho2Tm1

[ "In", "Mg", "Sn" ]

8

A3B3C2

In3Mg3Sn2

Mg3 In3 Sn2

3

[ 1, 1, 1 ]

3

[ [ 4.64779843, 0, 0 ], [ 0, 4.65198164, 0 ], [ 0, 0, 9.09138395 ] ]

agm005574068

[ [ 0, 2.32599082, 4.545691975 ], [ 2.323899215, 0, 0 ], [ 2.323899215, 0, 4.545691975 ], [ 2.323899215, 2.32599082, 2.3624754871893834 ], [ 2.323899215, 2.32599082, 6.728908462810617 ], [ 0, 2.32599082, 0 ], [ 0, 0, 2.383121383742957 ], [ 0, 0, 6.708262566257043 ] ]

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

[ "Mg", "Mg", "Mg", "In", "In", "In", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.375, 0.375, 0.25 ]

[ [ 3.494829, 0, 0 ], [ 0, 3.4366915, 0 ], [ 0, 0, 3.6442053 ] ]

-21.548518

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00145207 ], [ 0, 0, -0.00145207 ], [ 0, 0, 0 ], [ 0, 0, 0.00111508 ], [ 0, 0, -0.00111508 ] ]

0

3.891533

pbe

true

2cbadcc429a94830a88e9aa14aa620fd_47_Mg3In3Sn2

[ "In", "Pm", "Rh" ]

14

A5BC

InPm5Rh

Pm10 In2 Rh2

3

[ 1, 1, 1 ]

3

[ [ 6.08948795, -0.40185455, -0.10336987 ], [ 1.55083177, 5.9023954, -0.10336987 ], [ 2.82914757, 2.03680504, 11.38757498 ] ]

agm003761011

[ [ 6.903074082303586, 3.2763279058133756, 1.286449527509108 ], [ 3.733500169410916, 4.256332298804755, 6.272293625354987 ], [ 6.711687949109914, 6.525428749821356, 6.980237017509109 ], [ 2.272249087718003, 6.391969323418167, 2.743523875 ], [ 6.663115890797866, 6.3654679783640615, 10.602329104645014 ], [ 3.8063513992021343, 1.171877911635938, 0.5785061353549871 ], [ 8.197218202281997, 1.1453765665818325, 8.437311365 ], [ 3.757779340890086, 1.0119171401786438, 4.200598222490892 ], [ 6.735967120589084, 3.281013591195245, 4.908541614645013 ], [ 3.566393207696414, 4.261017984186624, 9.894385712490891 ], [ 4.114111061868028, 3.833600106201496, 2.743523875 ], [ 6.355356228131971, 3.703745783798503, 8.437311365 ], [ 0, 0, 0 ], [ 1.414573785, 1.01840252, 5.69378749 ] ]

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

[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "In", "In", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.7142857142857143, 0.14285714285714285 ]

[ [ 2.1756382, -0.00554605, -0.00221642 ], [ -0.00554605, 2.179349, -0.00159568 ], [ -0.0022164, -0.00159567, 2.2173674 ] ]

-71.312615

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

[ [ -0.00047426, -0.00182631, 0.00033985 ], [ -0.00163768, -0.00191801, 0.00115982 ], [ -0.00188243, 0.00012965, 0.00033985 ], [ 0.0001506, -0.00020918, 0 ], [ 0.00233849, 0.00094458, -0.00115982 ], [ -0.00233849, -0.00094458, 0.00115982 ], [ -0.0001506, 0.00020918, 0 ], [ 0.00188243, -0.00012965, -0.00033985 ], [ 0.00163768, 0.00191801, -0.00115982 ], [ 0.00047426, 0.00182631, -0.00033985 ], [ -0.00247406, 0.0034365, 0 ], [ 0.00247406, -0.0034365, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

14.818203

pbe

true

5a90c43373e56ccf4122432560644535_15_Pm10In2Rh2

[ "Ir", "Nd", "Zn" ]

11

A4B4C3

Ir4Nd3Zn4

Nd3 Zn4 Ir4

3

[ 1, 1, 1 ]

3

[ [ 6.64079222, 0, 0 ], [ -2.21359741, 6.26099895, 0 ], [ -2.21359741, -3.13049947, 5.42218414 ] ]

agm003382130

[ [ 2.213597405, 3.130499475, 0 ], [ 2.213597405, -1.565249735, 2.71109207 ], [ -2.21359741, 1.56524974, 2.71109207 ], [ -0.5352454851887714, 1.5139028468411235, 0 ], [ -0.5352454851887714, -0.7569514222115671, 1.31107832331497 ], [ -2.821458366851676, 3.13049948, 5.42218414 ], [ 1.6783519172292174, 2.3735480553704438, 4.11110581668503 ], [ -1.3371895249852663, 3.7821431187361894, 0 ], [ 4.011568568915001, 0, 0 ], [ -1.3371895249852663, -1.8910715563476956, 3.275432019298055 ], [ 0.876407881055532, 1.2394279176115066, 2.146752120701945 ] ]

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

[ "Nd", "Nd", "Nd", "Zn", "Zn", "Zn", "Zn", "Ir", "Ir", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.36363636363636365, 0.2727272727272727, 0.36363636363636365 ]

[ [ 2.0732145, 0, 0 ], [ 0, 2.0732145, 0 ], [ 0, 0, 2.0732145 ] ]

-57.878995

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00004681, -0.00013239, 0 ], [ 0.00004681, 0.0000662, -0.00011465 ], [ -0.00014042, 0, 0 ], [ 0.00004681, 0.0000662, 0.00011465 ], [ 0.00175582, -0.0049662, 0 ], [ -0.00526745, 0, 0 ], [ 0.00175582, 0.0024831, -0.00430085 ], [ 0.00175582, 0.0024831, 0.00430085 ] ]

-0.000007

12.008154

pbe

true

ea73a395acda777dd3397255b45c3da9_217_Nd3Zn4Ir4

[ "K", "S", "Zr" ]

5

A3BC

K3SZr

K3 Zr1 S1

3

[ 1, 1, 1 ]

3

[ [ 6.49811131, 0, 0 ], [ 0, 6.49811131, 0 ], [ 0, 0, 6.49811131 ] ]

agm002585206

[ [ 0, 3.249055655, 0 ], [ 0, 0, 3.249055655 ], [ 3.249055655, 0, 0 ], [ 3.249055655, 3.249055655, 3.249055655 ], [ 0, 0, 0 ] ]

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

[ "K", "K", "K", "S", "Zr" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.65978956, 0, 0 ], [ 0, 0.65978956, 0 ], [ 0, 0, 0.65978956 ] ]

-10.580268

[ 0.039, 0.043, 0.027, -0.246, 1.852 ]

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

3.093472

9.603378

pbe

true

73da0aff26992dfde1b5657e9fda6202_221_K3Zr1S1

[ "Mg", "O", "Sc" ]

28

A4B2C

MgO4Sc2

Mg4 Sc8 O16

3

[ 1, 1, 1 ]

3

[ [ 3.08404363, 0, 0 ], [ 0, 9.27567773, 0 ], [ 0, 0, 10.96423551 ] ]

agm005249653

[ [ 2.3130327225, 2.0964770859374373, 7.076755400077914 ], [ 2.3130327225, 6.734315950937438, 9.369597864922087 ], [ 0.7710109075, 7.179200644062562, 3.8874801099220857 ], [ 0.7710109075, 2.5413617790625627, 1.5946376450779143 ], [ 2.3130327225, 5.408211170969026, 1.1994726727184166 ], [ 2.3130327225, 0.7703723059690263, 4.282645082281584 ], [ 0.7710109075, 3.867466559030974, 9.764762837281584 ], [ 0.7710109075, 8.505305424030974, 6.681590427718416 ], [ 2.3130327225, 5.291681573701255, 6.749168383641947 ], [ 2.3130327225, 0.6538427087012546, 9.697184881358053 ], [ 0.7710109075, 3.9839961562987454, 4.215067126358054 ], [ 0.7710109075, 8.621835021298745, 1.2670506286419465 ], [ 2.3130327225, 7.299717669672907, 2.053196950017391 ], [ 2.3130327225, 2.6618788046729063, 3.4289208049826088 ], [ 0.7710109075, 1.9759600603270935, 8.91103855998261 ], [ 0.7710109075, 6.613798925327093, 7.535314705017392 ], [ 2.3130327225, 8.024629786330426, 5.2112526759820454 ], [ 2.3130327225, 3.3867909213304257, 0.2708650790179542 ], [ 0.7710109075, 1.2510479436695747, 5.752982834017954 ], [ 0.7710109075, 5.888886808669575, 10.693370430982046 ], [ 2.3130327225, 4.625608327372331, 8.697551518235587 ], [ 2.3130327225, 9.26344719237233, 7.748801746764413 ], [ 0.7710109075, 4.650069402627668, 2.2666839917644133 ], [ 0.7710109075, 0.0122305376276688, 3.2154337632355863 ], [ 2.3130327225, 5.408445103561377, 4.591480295651864 ], [ 2.3130327225, 0.7706062385613768, 0.8906374593481365 ], [ 0.7710109075, 3.867232626438623, 6.372755214348137 ], [ 0.7710109075, 8.505071491438622, 10.073598050651864 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ [ 0.75115323, 0, 0 ], [ 0, 0.5919899, 0 ], [ 0, 0, 1.0371944 ] ]

-224.595009

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

[ [ 0, 0.00137606, -0.00280354 ], [ 0, 0.00137606, 0.00280354 ], [ 0, -0.00137606, 0.00280354 ], [ 0, -0.00137606, -0.00280354 ], [ 0, -0.00093114, -0.00304687 ], [ 0, -0.00093114, 0.00304687 ], [ 0, 0.00093114, 0.00304687 ], [ 0, 0.00093114, -0.00304687 ], [ 0, -0.00351136, -0.00240334 ], [ 0, -0.00351136, 0.00240334 ], [ 0, 0.00351136, 0.00240334 ], [ 0, 0.00351136, -0.00240334 ], [ 0, 0.00204812, 0.00342336 ], [ 0, 0.00204812, -0.00342336 ], [ 0, -0.00204812, -0.00342336 ], [ 0, -0.00204812, 0.00342336 ], [ 0, -0.00074215, 0.00167628 ], [ 0, -0.00074215, -0.00167628 ], [ 0, 0.00074215, -0.00167628 ], [ 0, 0.00074215, 0.00167628 ], [ 0, 0.0028511, -0.00215615 ], [ 0, 0.0028511, 0.00215615 ], [ 0, -0.0028511, 0.00215615 ], [ 0, -0.0028511, -0.00215615 ], [ 0, -0.00066559, 0.00072657 ], [ 0, -0.00066559, -0.00072657 ], [ 0, 0.00066559, -0.00072657 ], [ 0, 0.00066559, 0.00072657 ] ]

0

pbe

true

299bd0219717cd6bd0deb66534d3d37e_62_Mg4Sc8O16

[ "Mg", "Rh", "Tc" ]

8

A2BC

MgRhTc2

Mg2 Tc4 Rh2

3

[ 1, 1, 1 ]

3

[ [ 7.42491995, 0, 0 ], [ 0, 7.42491995, 0 ], [ 3.71245998, 3.71245998, 2.47822112 ] ]

agm002853633

[ [ 3.712459975, 3.712459975, 0 ], [ 3.7124599775, 7.4249199525, 1.23911056 ], [ 0, 0, 0 ], [ 7.4249199525, 3.7124599775, 1.23911056 ], [ 5.892679464234629, 1.85622998875, 0.61955528 ], [ 1.532240488265371, 5.56868996375, 0.61955528 ], [ 5.56868996625, 5.244700465765371, 1.85866584 ], [ 9.28114994125, 9.605139441734629, 1.85866584 ] ]

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

[ "Mg", "Mg", "Rh", "Rh", "Tc", "Tc", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 5.9831696, 0, 0 ], [ 0, 5.9831696, 0 ], [ 0, 0, 5.6547556 ] ]

-54.643221

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00478723, 0, 0 ], [ 0.00478723, 0, 0 ], [ 0, 0.00478723, 0 ], [ 0, -0.00478723, 0 ] ]

0.000056

7.890342

pbe

true

0a04e171d02beface68ae0c62bfe1ace_122_Mg2Tc4Rh2

[ "Na", "Ru", "Se" ]

8

A2BC

NaRu2Se

Na2 Ru4 Se2

3

[ 1, 1, 1 ]

3

[ [ 7.41901296, 0, 0 ], [ 0, 7.41901296, 0 ], [ 3.70950648, 3.70950648, 2.68824095 ] ]

agm002864759

[ [ 6.172808561071516, 1.85475324, 0.6720602375 ], [ 1.2462043989284832, 5.564259720000001, 0.6720602375 ], [ 5.56425972, 4.955710878928484, 2.0161807124999997 ], [ 9.273766199999999, 9.882315041071516, 2.0161807124999997 ], [ 0, 0, 0 ], [ 7.41901296, 3.70950648, 1.344120475 ], [ 3.70950648, 3.70950648, 0 ], [ 3.70950648, 7.41901296, 1.344120475 ] ]

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

[ "Ru", "Ru", "Ru", "Ru", "Se", "Se", "Na", "Na" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.6585348, 0, 0 ], [ 0, 3.6585348, 0 ], [ 0, 0, 3.249632 ] ]

-42.295665

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

[ [ -0.00330759, 0, 0 ], [ 0.00330759, 0, 0 ], [ 0, 0.00330759, 0 ], [ 0, -0.00330759, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000013

7.548143

pbe

true

e1dce7902a54bcf4a073edfa2b86b337_122_Na2Ru4Se2

[ "Pa", "Re", "Si" ]

16

A2BC

PaReSi2

Pa4 Re4 Si8

3

[ 1, 1, 1 ]

3

[ [ 4.11055431, 0, 0 ], [ 0, 6.86334118, 0 ], [ 0, 0, 10.07684766 ] ]

agm005686572

[ [ 3.0829157325, 5.706617198783047, 1.3215411855041814 ], [ 1.0276385775, 1.1567239812169525, 8.75530647449582 ], [ 3.0829157325, 2.2749466087830474, 3.7168826444958185 ], [ 1.0276385775, 4.588394571216953, 6.359965015504182 ], [ 1.0276385775, 3.3705934423055326, 1.10073941571627 ], [ 1.0276385775, 6.802264032305533, 3.93768441428373 ], [ 3.0829157325, 3.492747737694467, 8.976108244283731 ], [ 3.0829157325, 0.061077147694467204, 6.13916324571627 ], [ 3.0829157325, 5.887202068874029, 8.294534654532667 ], [ 1.0276385775, 0.9761391111259707, 1.7823130054673326 ], [ 3.0829157325, 2.455531478874029, 6.820736835467333 ], [ 1.0276385775, 4.407809701125971, 3.2561108245326675 ], [ 3.0829157325, 5.407265298075697, 4.2390700294293255 ], [ 1.0276385775, 4.887746471924303, 9.277493859429326 ], [ 3.0829157325, 1.9755947080756966, 0.7993538005706748 ], [ 1.0276385775, 1.4560758819243034, 5.837777630570675 ] ]

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

[ "Pa", "Pa", "Pa", "Pa", "Re", "Re", "Re", "Re", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.656654, 0, 0 ], [ 0, 4.9046526, 0 ], [ 0, 0, 4.9677486 ] ]

-139.541049

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

[ [ 0, -0.00457509, 0.00128172 ], [ 0, 0.00457509, -0.00128172 ], [ 0, -0.00457509, -0.00128172 ], [ 0, 0.00457509, 0.00128172 ], [ 0, 0.00104332, -0.00377009 ], [ 0, 0.00104332, 0.00377009 ], [ 0, -0.00104332, 0.00377009 ], [ 0, -0.00104332, -0.00377009 ], [ 0, -0.00562991, -0.00301572 ], [ 0, 0.00562991, 0.00301572 ], [ 0, -0.00562991, 0.00301572 ], [ 0, 0.00562991, -0.00301572 ], [ 0, -0.00310043, -0.00081603 ], [ 0, 0.00310043, -0.00081603 ], [ 0, -0.00310043, 0.00081603 ], [ 0, 0.00310043, 0.00081603 ] ]

0.000014

14.345827

pbe

true

8f231afc5d8b7dfabd7820981da0b27b_62_Pa4Re4Si8

[ "Al", "Ir", "Ru", "Y" ]

4

ABCD

AlIrRuY

Y1 Al1 Ru1 Ir1

4

[ 1, 1, 1 ]

3

[ [ 4.56277633, 0, 0 ], [ 2.28138816, 3.95148021, 0 ], [ 2.28138816, 1.31716007, 3.72549127 ] ]

agm002367483

[ [ 4.562776325000001, 2.63432014, 1.862745635 ], [ 6.8441644875000005, 3.95148021, 2.7941184525000002 ], [ 2.2813881625000003, 1.31716007, 0.9313728175 ], [ 0, 0, 0 ] ]

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

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.2591615, 0, 0 ], [ 0, 5.2591615, 0 ], [ 0, 0, 5.2591615 ] ]

-30.495708

[ 0, 0, 0, 0 ]

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

0

3.372448

pbe

true

cea25cdd0dcf2f02b12183be233502f8_216_Y1Al1Ru1Ir1

[ "Al", "Sc", "Tc", "Zr" ]

4

ABCD

AlScTcZr

Zr1 Sc1 Al1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 4.701735, 0, 0 ], [ 2.3508675, 4.07182195, 0 ], [ 2.3508675, 1.35727398, 3.83895055 ] ]

agm001389740

[ [ 0, 0, 0 ], [ 7.0526025, 4.0718219475, 2.8792129125 ], [ 4.701735, 2.7145479650000004, 1.919475275 ], [ 2.3508675, 1.3572739825000002, 0.9597376375 ] ]

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

[ "Sc", "Tc", "Zr", "Al" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.772687, 0, 0 ], [ 0, 4.772687, 0 ], [ 0, 0, 4.772687 ] ]

-30.563529

[ 0, 0, 0, 0 ]

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

0.000006

2.269853

pbe

true

3f79e6d832f8e13cad9bd1bfdd49ffe0_216_Zr1Sc1Al1Tc1

[ "Be", "Se" ]

24

AB

BeSe

Be12 Se12

2

[ 1, 1, 1 ]

3

[ [ 7.28634066, 0.26087149, 0 ], [ -0.70968238, 10.19612377, 0 ], [ 0, 0, 18.76948237 ] ]

agm2000037797

[ [ 5.658699759664612, 4.006787805261655, 10.12709204374175 ], [ 1.6007511542335497, 7.409134463402676, 9.651358866643495 ], [ 5.0872684877933, 0.9797670108322182, 9.029642661905735 ], [ 0.6582089644358957, 9.601340497728385, 8.374444328347428 ], [ 3.0352065435608537, 2.3416951542398268, 8.36430130007468 ], [ 3.28296138255942, 9.104481846379874, 9.15555116506605 ], [ 0.21871702277634236, 3.0789566349576822, 8.53534759291249 ], [ 5.709656753833341, 6.475081877258737, 9.020599149910222 ], [ 3.814454812912691, 0.5350993197907835, 11.013538846365524 ], [ 0.34220177790112344, 4.861830028562485, 11.097447254216139 ], [ 0.0897114218128162, 0.5968293571834888, 10.095323756356407 ], [ 2.616253530979353, 5.411594821037436, 8.844480216767096 ], [ 5.70068940303734, 5.928584072157254, 11.213725135972407 ], [ 2.216837077964357, 5.7806713553910924, 10.951253632984447 ], [ 3.688899826195875, 7.224704880302578, 8.168824273594431 ], [ 3.9170789909976547, 2.5349351844889507, 10.333326799042366 ], [ 1.3273342247678608, 9.4893821655662, 10.747663497749762 ], [ 4.90298129649463, 9.634670280270456, 10.721019279051431 ], [ 0.1299095198900856, 7.495958555706399, 8.077083173055993 ], [ 0.24828251720129918, 2.650355910608432, 10.886107199710883 ], [ 3.383557407009607, 0.3328581438461416, 7.505946594019263 ], [ 5.719432318652149, 4.475157503729953, 7.971410424228421 ], [ 7.0187523713581585, 1.1809674549725793, 7.904058764471209 ], [ 1.9754605578104572, 3.8962083206346514, 7.444242671507182 ] ]

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

[ "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.01797878, -0.00128438, -0.00830418 ], [ -0.00128417, -0.0109379, -0.01222175 ], [ -0.00830422, -0.01222171, -0.19807537 ] ]

-98.906419

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

[ [ 0.01019474, -0.00647348, 0.01066093 ], [ 0.01283217, 0.01446476, 0.01186931 ], [ 0.01374213, 0.00413101, -0.01080378 ], [ 0.00975653, -0.00525559, 0.01784759 ], [ -0.00551439, 0.01118064, -0.01022159 ], [ -0.00540055, -0.00553965, 0.01675688 ], [ -0.00708553, 0.00481567, -0.02180713 ], [ -0.0096531, -0.00743827, -0.00106324 ], [ 0.00281941, -0.00189794, 0.01070921 ], [ 0.0013738, -0.00132101, 0.0062553 ], [ -0.00389052, -0.00781371, -0.01923876 ], [ -0.00989128, 0.00380752, 0.00105397 ], [ 0.00019217, -0.00094827, -0.00014314 ], [ -0.00337894, 0.00148537, 0.00005194 ], [ 0.00023646, -0.00006721, -0.00117361 ], [ -0.00043398, 0.000566, -0.00349284 ], [ -0.00235639, 0.00179005, 0.00115923 ], [ -0.00225634, 0.00131457, -0.00185363 ], [ 0.00070237, -0.00170121, -0.00064565 ], [ -0.00368868, -0.00103376, -0.00341018 ], [ -0.00020521, 0.00105072, 0.00030984 ], [ 0.00098554, -0.00237316, -0.0007079 ], [ 0.00079928, -0.0012775, -0.00182068 ], [ 0.00012032, -0.00146556, -0.00029208 ] ]

0

pbe

true

27105b692bea1d11504599c49b869ec8_1_Be12Se12

[ "Ba", "Cu", "P", "Zn" ]

10

A2BCD

BaCuP2Zn

Ba2 Zn2 Cu2 P4

4

[ 1, 1, 1 ]

3

[ [ 4.0435339, 0, 0 ], [ -2.02176695, 6.0059166, 0.22800857 ], [ 0, -1.16485773, 9.09842775 ] ]

agm005007148

[ [ 0.0000020419846195374876, 3.762716359577957, 3.1096747249014247 ], [ 2.0217649080153803, 1.0783425104220432, 6.216761595098576 ], [ -0.000002021766949993035, 0.49910468239833233, 1.782555394208637 ], [ 2.02176897176695, 4.341954187601668, 7.543880925791364 ], [ 2.0217669500000004, 2.07097697049064, 0.6837377382921251 ], [ 3.359708746282308e-17, 2.7700818995093597, 8.642698581707876 ], [ 0.000002021766949976993, 3.6709163917218652, 6.391850372821586 ], [ 2.02176492823305, 1.1701424782781342, 2.934585947178414 ], [ -0.0000020015492804306716, 0.3874042868430902, 8.626876460085823 ], [ 2.0217689515492805, 4.45365458315691, 0.6995598599141766 ] ]

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

[ "Ba", "Ba", "Zn", "Zn", "Cu", "Cu", "P", "P", "P", "P" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -1.1792347, 0, 0 ], [ 0, -1.1877803, 0.0181387 ], [ 0, 0.0181449, -1.2621862 ] ]

-41.479138

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

[ [ 0, 0.00028537, 0.00196838 ], [ 0, -0.00028537, -0.00196838 ], [ 0, 0.00027202, 0.00252036 ], [ 0, -0.00027202, -0.00252036 ], [ 0, 0.00633933, 0.01306797 ], [ 0, -0.00633933, -0.01306797 ], [ 0, 0.00098279, 0.00118907 ], [ 0, -0.00098279, -0.00118907 ], [ 0, -0.00110336, -0.00339112 ], [ 0, 0.00110336, 0.00339112 ] ]

0

3.461767

pbe

true

7658a0b796d57d9f9dd9d0ae132533e6_12_Ba2Zn2Cu2P4

[ "Bi", "Ge", "I", "Mo" ]

5

A2BCD

Bi2GeIMo

Ge1 Bi2 Mo1 I1

4

[ 1, 1, 1 ]

3

[ [ 5.56142545, 0, 0 ], [ 0, 5.53772505, 0 ], [ 0, 0, 5.56142545 ] ]

agm001531389

[ [ 0, 2.768862525, 0 ], [ 2.780712725, 2.768862525, 2.780712725 ], [ 0, 0, 0 ], [ 0, 0, 2.780712725 ], [ 2.780712725, 0, 0 ] ]

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

[ "I", "Mo", "Ge", "Bi", "Bi" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.39824003, 0, 0 ], [ 0, 1.3760273, 0 ], [ 0, 0, 0.39824003 ] ]

-18.576969

[ -0.048, 3.682, 0.009, -0.307, -0.289 ]

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

3.668727

4.078881

pbe

true

85f787ee9a72cf024d5212902eef7422_123_Ge1Bi2Mo1I1

[ "Ag", "Cd", "Ga" ]

10

A7B2C

Ag7CdGa2

Cd1 Ga2 Ag7

3

[ 1, 1, 1 ]

3

[ [ 2.87247776, 0, 0 ], [ 0, 5.41807131, -1.27960907 ], [ 0, -0.0127015, 12.05654098 ] ]

agm005837174

[ [ 0, 0, 0 ], [ 1.43623888, 3.802487391607552, 3.990043592523 ], [ 1.43623888, 1.6028824183924486, 6.786888317476999 ], [ 0, 4.340952535835087, 6.270008513984153 ], [ 0, 1.0644172741649132, 4.506923396015847 ], [ 1.43623888, 3.504289860096867, 8.729106702905282 ], [ 1.43623888, 1.901079962604633, 2.0478131505537367 ], [ 1.43623888, 4.634047021858051, 1.4023566334759097 ], [ 1.43623888, 0.7713227881419492, 9.374575276524089 ], [ 1.43623888, 2.709035655, -0.639804535 ] ]

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

[ "Cd", "Ga", "Ga", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.7, 0.1, 0.2 ]

[ [ 8.205089, 0, 0 ], [ 0, 7.7750897, 0.07579182 ], [ 0, 0.07579182, 8.07812 ] ]

-26.45914

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

[ [ 0, 0, 0 ], [ 0, 0.00040954, 0.00173407 ], [ 0, -0.00040954, -0.00173407 ], [ 0, -0.0000642, -0.00027184 ], [ 0, 0.0000642, 0.00027184 ], [ 0, 0.00137832, -0.00056517 ], [ 0, -0.00137832, 0.00056517 ], [ 0, 0.00148554, -0.0001112 ], [ 0, -0.00148554, 0.0001112 ], [ 0, 0, 0 ] ]

0

2.824941

pbe

true

d657e82457e4a6281d6c8b8a65505a73_65_Cd1Ga2Ag7

[ "Cd", "Ga", "Hg", "Pb" ]

8

A4B2CD

Cd2GaHg4Pb

Cd2 Ga1 Hg4 Pb1

4

[ 1, 1, 1 ]

3

[ [ 6.0897742, -0.00171603, 0 ], [ -0.00785099, 6.08976938, 0 ], [ -3.0409616, -3.04402668, 5.9572264 ] ]

agm004871562

[ [ -0.003925492500000072, 3.0448846874999997, 2.9786132 ], [ 0, 0, 0 ], [ 3.0448871024999993, -0.000858017499999919, 2.9786132 ], [ 3.044887074491333, -0.0008580503412152532, 5.839212136564871 ], [ 3.044887130508667, -0.0008579846587846085, 0.118014263435128 ], [ 3.0409616379706557, 3.0440267028792265, 3.051338841174408 ], [ -2.797065587381094e-8, -3.2879227008992296e-8, 2.905887558825592 ], [ 3.040961605, 3.044026675, 0 ] ]

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

[ "Cd", "Cd", "Ga", "Hg", "Hg", "Hg", "Hg", "Pb" ]

2023-11-16 06:57:59

[ 0.25, 0.125, 0.5, 0.125 ]

[ [ 5.029439, -0.0462469, 0 ], [ -0.0462469, 5.029346, 0 ], [ 0, 0, 5.1454277 ] ]

-9.079712

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00419048 ], [ 0, 0, -0.00419048 ], [ 0, 0, 0.00395065 ], [ 0, 0, -0.00395065 ], [ 0, 0, 0 ] ]

0

4.056967

pbe

true

5825640452eceb0e2fc5e132e1fee504_119_Cd2Ga1Hg4Pb1

[ "Ce", "Pm", "S", "Th" ]

8

A4B2CD

CePmS4Th2

Ce1 Pm1 Th2 S4

4

[ 1, 1, 1 ]

3

[ [ 4.04114389, 0, 0 ], [ 0, 6.93922493, 0.1077148 ], [ 0, -2.436124, 6.57285187 ] ]

agm004831387

[ [ 0, 0, 0 ], [ 2.020571945, 3.469612465, 0.0538574 ], [ 2.020571945, -1.218062, 3.286425935 ], [ 0, 2.2515504650000002, 3.340283335 ], [ 2.020571945, 1.1278089444190253, 1.6482034780172594 ], [ 2.020571945, 3.375291985580974, 5.032363191982741 ], [ 0, -0.0928002932509304, 4.978244271160752 ], [ 0, 4.59590122325093, 1.7023223988392484 ] ]

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

[ "Ce", "Pm", "Th", "Th", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.5, 0.25 ]

[ [ 0.65687263, 0, 0 ], [ 0, 0.5951226, 0.01593864 ], [ 0, 0.01593866, 0.3929416 ] ]

-57.583837

[ 0.301, 0.002, -0.003, -0.003, -0.004, -0.004, -0.002, -0.002 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00082649, -0.00203539 ], [ 0, -0.00082649, 0.00203539 ], [ 0, 0.00028931, 0.00316999 ], [ 0, -0.00028931, -0.00316999 ] ]

0.331237

7.039846

pbe

true

acda24e5e490235251567aa6cc17492c_10_Ce1Pm1Th2S4

[ "Cl", "I", "Sb", "Ti" ]

5

A2BCD

ClISb2Ti

Ti1 Sb2 I1 Cl1

4

[ 1, 1, 1 ]

3

[ [ 5.31817141, 0, 0 ], [ 0, 5.31817141, 0 ], [ 0, 0, 5.30771768 ] ]

agm001779708

[ [ 0, 0, 2.65385884 ], [ 0, 2.659085705, 0 ], [ 2.659085705, 0, 0 ], [ 2.659085705, 2.659085705, 2.65385884 ], [ 0, 0, 0 ] ]

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

[ "I", "Sb", "Sb", "Cl", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.29779172, 0, 0 ], [ 0, 0.29779172, 0 ], [ 0, 0, 0.5586899 ] ]

-19.747896

[ 0, 0, 0, 0, 0 ]

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

-0

4.101396

pbe

true

5a9a782232c11959cb440a1a7735e549_123_Ti1Sb2I1Cl1

[ "Dy", "Er", "Nd", "Tm" ]

20

A6B2CD

Dy6ErNd2Tm

Nd4 Dy12 Er2 Tm2

4

[ 1, 1, 1 ]

3

[ [ 9.16649757, -2.14250037, -2.22343171 ], [ 0.7558479, 8.48974172, -2.01818534 ], [ 0.7558479, -2.33143963, 8.40911267 ] ]

agm004982589

[ [ 5.335007404569739, 4.225862396091757, 3.2599095519603263 ], [ 0.7599371804302626, 1.985997853604874, 0.9354358057523434 ], [ 5.343185965430263, -0.21006067609175724, 0.9075860680396741 ], [ 9.918256189569739, 2.0298038663951252, 3.2320598142476578 ], [ 1.1832814340812323, -0.7918635276022508, 5.891477300957533 ], [ 4.911663150918768, -0.829725398129019, 5.852185228093874 ], [ 9.494911935918768, 4.80766524760225, -1.7239816809575321 ], [ 5.766530219081232, 4.845527118129018, -1.6846896080938727 ], [ 3.919079395668164, 6.660517136211278, 0.8944765938386062 ], [ 2.175865189331836, 4.440037193555372, -1.409880312760985 ], [ 6.759113974331836, -2.6447154162112794, 3.2730190261613945 ], [ 8.502328180668165, -0.4242354735553727, 5.577375932760986 ], [ 2.007065242205729, 4.596256099726166, 2.4955413480367836 ], [ 4.087879342794271, 2.7635681995788928, 0.593625038741857 ], [ 8.67112812779427, -0.5804543797261664, 1.6719542719632166 ], [ 6.5903140272057295, 1.2522335204211061, 3.573870581258144 ], [ 3.0474722925, 7.760363483640063, -2.38734260090393 ], [ 7.6307210775000005, -3.7445617636400637, 6.554838220903931 ], [ 3.0474722925, 1.537546623384921, 3.60896813124482 ], [ 7.6307210775000005, 2.4782550966150785, 0.5585274887551812 ] ]

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

[ "Nd", "Nd", "Nd", "Nd", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Er", "Er", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.2, 0.1 ]

[ [ 1.1551528, 0.00642747, 0.00667026 ], [ 0.00642744, 1.0908566, -0.0243393 ], [ 0.00667023, -0.0243393, 1.0890512 ] ]

-90.041177

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

[ [ -0.00198383, -0.00049886, 0.00159992 ], [ 0.00198383, -0.00161731, 0.00043922 ], [ 0.00198383, 0.00049886, -0.00159992 ], [ -0.00198383, 0.00161731, -0.00043922 ], [ 0.00076331, -0.00123863, 0.00212308 ], [ -0.00076331, -0.00216753, 0.00115909 ], [ -0.00076331, 0.00123863, -0.00212308 ], [ 0.00076331, 0.00216753, -0.00115909 ], [ 0.00516905, 0.00109705, -0.00161153 ], [ -0.00516905, 0.00165109, -0.00103657 ], [ -0.00516905, -0.00109705, 0.00161153 ], [ 0.00516905, -0.00165109, 0.00103657 ], [ -0.00163654, 0.0006485, 0.00176675 ], [ 0.00163654, -0.0017415, -0.00071353 ], [ 0.00163654, -0.0006485, -0.00176675 ], [ -0.00163654, 0.0017415, 0.00071353 ], [ 0, -0.00204088, 0.00196659 ], [ 0, 0.00204088, -0.00196659 ], [ 0, -0.00081637, 0.00078666 ], [ 0, 0.00081637, -0.00078666 ] ]

-0.000047

26.727587

pbe

true

51c3e7c8c6860e06cc1ca2d0593e094f_15_Nd4Dy12Er2Tm2

[ "I", "In", "Na", "Sm" ]

10

A6B2CD

I6In2NaSm

Na1 Sm1 In2 I6

4

[ 1, 1, 1 ]

3

[ [ 8.47357675, 0.00120808, 0.00094502 ], [ 4.23781249, 7.3383411, 0.00044929 ], [ 4.23743245, 2.44678418, 7.25506907 ] ]

agm004962795

[ [ 12.711534207287885, 7.340056026782538, 3.9567918123106787 ], [ 4.23712972422369, 2.4465368660537736, 0.20194609623587792 ], [ 8.474443659045965, 4.892732845461273, 3.103140681437463 ], [ 4.237770383338877, 2.4469624051959906, 6.856560781534607 ], [ 6.787544967898513, 2.008742976318754, 1.8828725802451505 ], [ 6.819415109453163, 7.794519331767686, 1.8824286258154816 ], [ 11.815351615563566, 4.876117439391831, 1.8833501234008245 ], [ 9.940419554654037, 6.876017380736614, 5.541011686010052 ], [ 9.459121476081409, 2.631955936739341, 5.5420551252535155 ], [ 6.02423578850167, 5.171523074557163, 5.541971928359793 ] ]

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

[ "Na", "Sm", "In", "In", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 1.0268646, -0.00538867, 0.00806476 ], [ -0.00538884, 1.015629, 0.0047536 ], [ 0.00806472, 0.00475357, 0.99665743 ] ]

-30.708371

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

[ [ -0.00020089, -0.00037754, -0.00066561 ], [ -0.00038843, -0.00029786, -0.00056443 ], [ 0.00041619, 0.00034408, -0.00003853 ], [ -0.00054642, -0.00039437, -0.00110881 ], [ 0.0024496, -0.00076087, -0.00022351 ], [ -0.00077338, -0.00067249, -0.00071709 ], [ -0.00042714, 0.0020324, -0.00041712 ], [ 0.00172138, -0.00074986, 0.0017032 ], [ -0.00164786, -0.00083017, 0.00119928 ], [ -0.00060303, 0.00170667, 0.00083261 ] ]

0

pbe

true

fbfe79c7fb604b25c47503e9c078a187_146_Na1Sm1In2I6

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

7

A4BCD

LaNaO4Rh

Na1 La1 Rh1 O4

4

[ 1, 1, 1 ]

3

[ [ 3.90273717, 0, 0 ], [ 0, 3.90273717, 0 ], [ -1.95136859, -1.95136859, 6.19002437 ] ]

agm005058702

[ [ 1.9513685639871732, 1.9513685639871732, 1.8559439267134774 ], [ -2.3030172571957602e-8, -2.3030172571957602e-8, 4.353427735856419 ], [ -1.0153329699609288e-10, -1.0153329699609288e-10, 0.1256987202733042 ], [ 1.9513685801094247, -4.890575563176373e-9, 6.054556553265962 ], [ -4.890575563176373e-9, 1.9513685801094247, 6.054556553265962 ], [ 1.9513685621092172, 1.9513685621092172, 4.180862484070534 ], [ -1.7245906005004709e-9, -1.7245906005004709e-9, 2.135051568454584 ] ]

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

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

2023-11-16 06:57:59

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

[ [ 0.9676608, 0, 0 ], [ 0, 0.9676608, 0 ], [ 0, 0, 0.6934656 ] ]

-46.250834

[ 0, 0.006, 0.374, 0.075, 0.075, 0.008, 0.033 ]

[ [ 0, 0, 0.0004078 ], [ 0, 0, 0.00227536 ], [ 0, 0, 0.00122035 ], [ 0, 0, -0.0029135 ], [ 0, 0, -0.0029135 ], [ 0, 0, 0.00289304 ], [ 0, 0, -0.00096956 ] ]

0.621311

5.487951

pbe

true

3ba2b6622404e4d360ca732a1ff0ded8_107_Na1La1Rh1O4

[ "Na", "Np", "O", "Ta" ]

20

A6B2CD

Na2NpO6Ta

Na4 Np2 Ta2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.83157603, 0, 0 ], [ 0, 5.83250261, 0 ], [ 0, 0, 8.24767379 ] ]

agm004935228

[ [ 2.915788015, 4.389207728486656, 2.0624856400265386 ], [ 0, 1.4432948815133442, 6.186322535026539 ], [ 2.915788015, 4.389207728486656, 6.185188149973461 ], [ 0, 1.4432948815133442, 2.0613512549734616 ], [ 2.915788015, 1.4591163613933347, 4.123836895 ], [ 0, 4.373386248606665, 0 ], [ 0, 4.3736121414327505, 4.123836895 ], [ 2.915788015, 1.458890468567249, 0 ], [ 2.915788015, 1.4516981179737276, 1.9967299885381706 ], [ 2.915788015, 1.4516981179737276, 6.25094380146183 ], [ 0, 4.3808044920262725, 2.1271069064618295 ], [ 0, 4.3808044920262725, 6.120566883538171 ], [ 1.4123707422739697, 5.78765573920637, 4.123836895 ], [ 4.41920528772603, 5.78765573920637, 4.123836895 ], [ 1.4119639898458773, 2.963515923100552, 4.123836895 ], [ 4.419612040154123, 2.963515923100552, 4.123836895 ], [ 4.327752004845877, 2.868986686899447, 0 ], [ 1.5038240251541226, 2.868986686899447, 0 ], [ 1.5034172727260302, 0.0448468707936293, 0 ], [ 4.32815875727397, 0.0448468707936293, 0 ] ]

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

[ "Na", "Na", "Na", "Na", "Np", "Np", "Ta", "Ta", "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 ]

[ [ 0.81646717, 0, 0 ], [ 0, 0.7294313, 0 ], [ 0, 0, 0.837851 ] ]

-166.067632

[ 0.001, 0.001, 0.001, 0.001, 2.154, 2.154, 0.053, 0.053, -0.044, -0.044, -0.044, -0.044, -0.044, -0.044, -0.044, -0.044, -0.044, -0.044, -0.044, -0.044 ]

[ [ 0, -0.0006166, 0.0001867 ], [ 0, 0.0006166, 0.0001867 ], [ 0, -0.0006166, -0.0001867 ], [ 0, 0.0006166, -0.0001867 ], [ 0, -0.00029446, 0 ], [ 0, 0.00029446, 0 ], [ 0, -0.00081551, 0 ], [ 0, 0.00081551, 0 ], [ 0, 0.00233972, -0.00242444 ], [ 0, 0.00233972, 0.00242444 ], [ 0, -0.00233972, 0.00242444 ], [ 0, -0.00233972, -0.00242444 ], [ -0.00114692, 0.00052634, 0 ], [ 0.00114692, 0.00052634, 0 ], [ -0.00144667, 0.00011165, 0 ], [ 0.00144667, 0.00011165, 0 ], [ -0.00144667, -0.00011165, 0 ], [ 0.00144667, -0.00011165, 0 ], [ 0.00114692, -0.00052634, 0 ], [ -0.00114692, -0.00052634, 0 ] ]

4

11.375665

pbe

true

527a860ea52b8cbd90bedacc2719dbb5_59_Na4Np2Ta2O12

[ "In", "K", "Mo", "Te" ]

5

A2BCD

In2KMoTe

K1 In2 Te1 Mo1

4

[ 1, 1, 1 ]

3

[ [ 5.43630832, 0, 0 ], [ 0, 6.26406758, 0 ], [ 0, 0, 5.43630832 ] ]

agm001590591

[ [ 0, 0, 0 ], [ 2.71815416, 3.13203379, 2.71815416 ], [ 0, 3.13203379, 0 ], [ 0, 0, 2.71815416 ], [ 2.71815416, 0, 0 ] ]

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

[ "Mo", "Te", "K", "In", "In" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.8140838, 0, 0 ], [ 0, 2.9658527, 0 ], [ 0, 0, 0.8140838 ] ]

-17.301743

[ 2.749, 0.231, 0.04, 0.057, 0.003 ]

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

4.080387

2.893845

pbe

true

3a9993b0b6edc3c759797fe0e2a75a95_123_K1In2Te1Mo1

[ "Ag", "Pb", "Ta" ]

4

A2BC

Ag2PbTa

Ta1 Ag2 Pb1

3

[ 1, 1, 1 ]

3

[ [ 4.39783199, 0, 0 ], [ 0, 3.05834039, 0.04938919 ], [ 0, 2.68393098, 6.04935641 ] ]

agm004173346

[ [ 2.198915995, 1.4355678425, 1.5246864 ], [ 0, 2.692748732273529, 5.919912759075169 ], [ 0, 2.862317932726471, 3.1788164509248307 ], [ 2.198915995, 4.3067035275, 4.5740592 ] ]

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

[ "Pb", "Ag", "Ag", "Ta" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 6.12008, 0, 0 ], [ 0, 2.101069, 1.3550897 ], [ 0, 1.3550899, 8.654617 ] ]

-19.550738

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, -0.00603474, -0.00687542 ], [ 0, 0.00603474, 0.00687542 ], [ 0, 0, 0 ] ]

0

2.080669

pbe

true

fa71f08bd36554fec4210e57da2c6830_10_Ta1Ag2Pb1

[ "Al", "Cl", "F" ]

8

A2BC

AlClF2

Al2 Cl2 F4

3

[ 1, 1, 1 ]

3

[ [ 2.88540853, 0, 0 ], [ -1.44270427, 5.65969308, 0 ], [ 0, 0, 8.6091197 ] ]

agm003633657

[ [ 1.4427057039803521, 4.215240474548962, 2.152279925 ], [ -0.0000014439803523477461, 1.4444526054510385, 6.456839775000001 ], [ 0.0000014421245259933963, 0.6562289613012241, 2.152279925 ], [ 1.4427028178754742, 5.003464118698776, 6.456839775000001 ], [ 1.4427042777799903, 1.8643620443446862, 7.589965911347817 ], [ -1.77799902439202e-8, 3.7953310356553143, 1.019153788652184 ], [ -1.77799902439202e-8, 3.7953310356553143, 3.285406061347816 ], [ 1.4427042777799903, 1.8643620443446862, 5.323713638652184 ] ]

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

[ "Al", "Al", "Cl", "Cl", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.8909798, 0, 0 ], [ 0, 2.5668113, 0 ], [ 0, 0, 3.9434335 ] ]

-38.978638

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

[ [ 0, -0.00301739, 0 ], [ 0, 0.00301739, 0 ], [ 0, 0.00164676, 0 ], [ 0, -0.00164676, 0 ], [ 0, 0.00243305, 0.00541262 ], [ 0, -0.00243305, -0.00541262 ], [ 0, -0.00243305, 0.00541262 ], [ 0, 0.00243305, -0.00541262 ] ]

0

pbe

true

a44ca5438319e43e6a82cdb66491fada_63_Al2Cl2F4

[ "Al", "Pb", "Ta" ]

4

A2BC

AlPb2Ta

Ta1 Al1 Pb2

3

[ 1, 1, 1 ]

3

[ [ 3.12954891, 0.00455682, 0 ], [ -0.94412008, 2.98374503, 0 ], [ 0, 0, 10.26517309 ] ]

agm004011579

[ [ 0, 0, 0.1795483478206518 ], [ 0, 0, 4.953038197179348 ], [ 1.092714415, 1.494150925, 7.6988798175 ], [ 1.092714415, 1.494150925, 2.5662932725 ] ]

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

[ "Pb", "Pb", "Al", "Ta" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 5.2496896, -0.25595602, 0 ], [ -0.25595602, 5.0868893, 0 ], [ 0, 0, 4.989308 ] ]

-21.026417

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00056124 ], [ 0, 0, -0.00056124 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

2.059972

pbe

true

6a3287d783a10bd1baf99b33e2ddc800_65_Ta1Al1Pb2

[ "As", "Cr", "O" ]

10

A2B2C

AsCr2O2

Cr4 As2 O4

3

[ 1, 1, 1 ]

3

[ [ 6.76307408, 0, 0 ], [ 0, 6.76307408, 0 ], [ 0, 0, 2.95538848 ] ]

agm003005462

[ [ 1.3111311340543919, 4.692668174054392, 1.47769424 ], [ 4.692668174054392, 5.451942945945608, 1.47769424 ], [ 5.451942945945608, 2.070405905945608, 1.47769424 ], [ 2.070405905945608, 1.3111311340543919, 1.47769424 ], [ 0, 0, 0 ], [ 3.38153704, 3.38153704, 0 ], [ 2.3352175883465294, 5.71675462834653, 0 ], [ 5.71675462834653, 4.42785649165347, 0 ], [ 4.42785649165347, 1.0463194516534704, 0 ], [ 1.0463194516534704, 2.3352175883465294, 0 ] ]

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

[ "Cr", "Cr", "Cr", "Cr", "As", "As", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 1.8272241, 0, 0 ], [ 0, 1.8272241, 0 ], [ 0, 0, -1.2991399 ] ]

-63.260959

[ 3.766, 3.771, 3.76, 3.777, -0.172, -0.169, -0.056, -0.066, -0.056, -0.066 ]

[ [ -0.00672158, -0.00672158, 0 ], [ -0.00672158, 0.00672158, 0 ], [ 0.00672158, 0.00672158, 0 ], [ 0.00672158, -0.00672158, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.01596937, 0.01596937, 0 ], [ 0.01596937, -0.01596937, 0 ], [ -0.01596937, -0.01596937, 0 ], [ -0.01596937, 0.01596937, 0 ] ]

15.08424

2.774977

pbe

true

ad5a6a3ae6982c6752171e740681b9db_127_Cr4As2O4

[ "Au", "Nd", "Tm" ]

8

A4B3C

Au4Nd3Tm

Nd3 Tm1 Au4

3

[ 1, 1, 1 ]

3

[ [ 3.65696166, 0, 0 ], [ 0, 3.65696166, 0 ], [ 0, 0, 14.84014928 ] ]

agm005954165

[ [ 0, 0, 13.199481884601813 ], [ 0, 0, 1.6406673953981874 ], [ 0, 0, 5.5485253893155155 ], [ 0, 0, 9.291623890684486 ], [ 1.82848083, 1.82848083, 0 ], [ 1.82848083, 1.82848083, 3.635039063977693 ], [ 1.82848083, 1.82848083, 7.42007464 ], [ 1.82848083, 1.82848083, 11.205110216022307 ] ]

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

[ "Au", "Au", "Au", "Au", "Tm", "Nd", "Nd", "Nd" ]

2023-11-16 06:57:59

[ 0.5, 0.375, 0.125 ]

[ [ 2.2598526, 0, 0 ], [ 0, 2.2598526, 0 ], [ 0, 0, 1.8507696 ] ]

-38.239461

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

[ [ 0, 0, 0.0025101 ], [ 0, 0, -0.0025101 ], [ 0, 0, 0.0045165 ], [ 0, 0, -0.0045165 ], [ 0, 0, 0 ], [ 0, 0, 0.00054667 ], [ 0, 0, 0 ], [ 0, 0, -0.00054667 ] ]

0.000112

4.87005

pbe

true

9665a7a78fa42624d9626b65d4f81d3c_123_Nd3Tm1Au4

[ "Au", "Ca", "Mn" ]

4

A2BC

AuCaMn2

Ca1 Mn2 Au1

3

[ 1, 1, 1 ]

3

[ [ 5.7877313, -0.15582198, -0.02362488 ], [ 2.9410124, 4.98723975, 0.02362498 ], [ -3.84557491, -3.35299952, 2.73708248 ] ]

agm004172803

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

[ "Ca", "Mn", "Mn", "Au" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.150897, 0.00260598, -0.0265485 ], [ 0.00260598, 3.1476314, 0.04796494 ], [ -0.0265485, 0.04796494, 3.1901245 ] ]

-22.930474

[ -0.059, 3.79, 3.79, 0.033 ]

[ [ 0, 0, 0 ], [ 0.00162228, 0.00089794, 0 ], [ -0.00162228, -0.00089794, 0 ], [ 0, 0, 0 ] ]

7.829971

3.722762

pbe

true

803b3b65e60560a5fdb3b47205680780_71_Ca1Mn2Au1

[ "Au", "S", "Tl" ]

12

ABC

AuSTl

Tl4 Au4 S4

3

[ 1, 1, 1 ]

3

[ [ 6.87523046, 0, 0 ], [ 0, 7.02535471, -0.34217184 ], [ 0, -0.66715139, 7.0148139 ] ]

agm001032311

[ [ 1.7197850665144983, 5.906552640844343, 3.9052561533351087 ], [ 5.155445393485501, 0.451650679155657, 2.7673859066648916 ], [ 1.7178301634855018, 2.7274509808443437, 0.5689351233351084 ], [ 5.157400296514498, 3.630752339155657, 6.103706936664891 ], [ 0.0010974242860251999, 4.768407024106433, 5.00449350048409 ], [ 3.4365178057139745, 1.5893053641064325, 1.6681724704840897 ], [ 3.4387126542860256, 4.768897955893568, 5.00446958951591 ], [ 6.8741330357139745, 1.5897962958935674, 1.6681485595159105 ], [ 1.7188363534633229, 5.836341924243387, 0.7850392278193871 ], [ 1.7187788765366772, 1.9900888742433867, 4.463532097819387 ], [ 5.156451583463323, 4.368114445756614, 2.2091099621806127 ], [ 5.156394106536677, 0.5218613957566136, 5.887602832180613 ] ]

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

[ "S", "S", "S", "S", "Au", "Au", "Au", "Au", "Tl", "Tl", "Tl", "Tl" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.1776052, 0, 0 ], [ 0, 3.138884, -0.11545949 ], [ 0, -0.11545964, 3.0939195 ] ]

-42.288291

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

[ [ -0.00078203, -0.00210616, 0.00236479 ], [ 0.00078203, 0.00210616, -0.00236479 ], [ 0.00078203, -0.00210616, 0.00236479 ], [ -0.00078203, 0.00210616, -0.00236479 ], [ -0.00007437, 0.00107482, -0.00070434 ], [ 0.00007437, 0.00107482, -0.00070434 ], [ -0.00007437, -0.00107482, 0.00070434 ], [ 0.00007437, -0.00107482, 0.00070434 ], [ -0.0000715, 0.00134149, -0.00015285 ], [ 0.0000715, 0.00134149, -0.00015285 ], [ -0.0000715, -0.00134149, 0.00015285 ], [ 0.0000715, -0.00134149, 0.00015285 ] ]

0.000002

1.210591

pbe

true

8bace0b83fb3e1d5208d682f4111f3ca_11_Tl4Au4S4

[ "Au", "Sn", "Zr" ]

3

ABC

AuSnZr

Zr1 Sn1 Au1

3

[ 1, 1, 1 ]

3

[ [ 3.33524084, 0, 0 ], [ 0, 4.6744153, 0 ], [ 0, -2.33720765, 4.04816239 ] ]

agm001263874

[ [ 0.8137703820604516, 2.3372076733720766, 1.3493874498394587 ], [ 0.3648352583011032, 0, 0 ], [ 2.156635199638445, -2.3372076610752078e-8, 2.698774940160541 ] ]

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

[ "Au", "Sn", "Zr" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.2031236, 0, 0 ], [ 0, 5.358573, 0 ], [ 0, 0, 5.358573 ] ]

-17.092425

[ 0, 0, 0 ]

[ [ 0.00989221, 0, 0 ], [ -0.00502305, 0, 0 ], [ -0.00486915, 0, 0 ] ]

0.000008

1.754638

pbe

true

d138947b814df59f303d41e2d2ed8ceb_156_Zr1Sn1Au1

[ "Be", "Bi", "Cr" ]

8

A2BC

Be2BiCr

Be4 Cr2 Bi2

3

[ 1, 1, 1 ]

3

[ [ 6.95091556, 0, 0 ], [ 0, 6.95091556, 0 ], [ 3.47545778, 3.47545778, 2.59031817 ] ]

agm002799632

[ [ 3.47545778, 3.47545778, 0 ], [ 3.47545778, 6.95091556, 1.295159085 ], [ 0, 0, 0 ], [ 6.95091556, 3.47545778, 1.295159085 ], [ 4.886403068250253, 1.73772889, 0.6475795425 ], [ 2.0645124917497473, 5.21318667, 0.6475795425 ], [ 5.213186670000001, 5.539970271749747, 1.9427386275000003 ], [ 8.68864445, 8.361860848250254, 1.9427386275000003 ] ]

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

[ "Cr", "Cr", "Bi", "Bi", "Be", "Be", "Be", "Be" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.7575394, 0, 0 ], [ 0, 1.7575394, 0 ], [ 0, 0, 0.8353035 ] ]

-33.656778

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.01000691, 0, 0 ], [ 0.01000691, 0, 0 ], [ 0, 0.01000691, 0 ], [ 0, -0.01000691, 0 ] ]

0.000058

17.82856

pbe

true

5da1bbd0bc32766ce1cafa0cb2d04f80_122_Be4Cr2Bi2

[ "Be", "Br", "Cr" ]

4

A2BC

BeBrCr2

Be1 Cr2 Br1

3

[ 1, 1, 1 ]

3

[ [ 4.38801607, -0.04170209, 1e-8 ], [ 0.73375076, 4.32643432, 1e-8 ], [ -2.56088057, -2.14236373, 2.8475592 ] ]

agm004097358

[ [ 0, 0, 0 ], [ 2.560883415, 2.1423661149999997, 1e-8 ], [ 2.1940094575, -0.020849852500000043, 1.42377961 ], [ 0.36687680249999977, 2.1632183524999995, 1.42377961 ] ]

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

[ "Cr", "Cr", "Br", "Be" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 7.240716, -0.17422815, 0.00000748 ], [ -0.17422815, 7.3032255, 0.00000625 ], [ 0.00000748, 0.00000625, 7.4490037 ] ]

-20.851223

[ 2.282, 2.282, -0.036, -0.074 ]

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

4.751251

3.547496

pbe

true

3c43bf2a3cc5bca2cf1072e9129e08b8_139_Be1Cr2Br1

[ "Be", "Cl", "Mg" ]

18

A6B2C

Be2Cl6Mg

Mg2 Be4 Cl12

3

[ 1, 1, 1 ]

3

[ [ 5.64993177, 0.0289399, -1.72136581 ], [ -2.84919668, 8.66312741, -0.16993373 ], [ 0.02615769, -0.06257612, 9.1209636 ] ]

agm005785611

[ [ -0.8047685840897494, 6.752627961232882, 1.4416774894156135 ], [ 3.6316613640897493, 1.8768632287671174, 5.787986570584386 ], [ -0.005476630906423557, 3.018035691370359, 1.4434668182750718 ], [ -0.42843532859098893, 6.919605351906003, 5.2385897141406925 ], [ 2.832369410906424, 5.61145549862964, 5.786197241724927 ], [ 3.25532810859099, 1.7098858380939956, 1.991074345859307 ], [ 1.3827822154679736, 2.1519546655181685, 2.6972644880327423 ], [ -1.035304289647639, 5.414439010212551, 6.509633251760068 ], [ 1.4441105645320265, 6.477536524481831, 4.532399571967257 ], [ 3.8621970696476393, 3.2150521797874494, 0.7200308082399319 ], [ 4.501183844017617, 1.6329190441863866, 3.5987536056454092 ], [ 2.232927295790906, 3.7267810884345605, 6.267221427220293 ], [ -1.674291064017617, 6.996572145813613, 3.63091045435459 ], [ 0.593965484209095, 4.902710101565439, 0.9624426327797068 ], [ -0.0753956264949388, 1.8276378316024584, 8.886249824858979 ], [ 2.313825223148579, 0.0003731802726131051, 6.430725341565667 ], [ 2.902288406494939, 6.8018533583975405, -1.6565857648589783 ], [ 0.5130675568514206, 8.629118009727387, 0.798938718434332 ] ]

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

[ "Mg", "Mg", "Be", "Be", "Be", "Be", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

[ [ 0.16058643, 0.0111388, -0.00820542 ], [ 0.0111388, 0.04195666, -0.05821369 ], [ -0.00820542, -0.05821369, 0.04813757 ] ]

-67.754702

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

[ [ 0.00356087, -0.01080602, 0.01150596 ], [ -0.00356087, 0.01080602, -0.01150596 ], [ 0.00265388, 0.00853101, 0.00290651 ], [ -0.00399463, -0.00446228, -0.00723878 ], [ -0.00265388, -0.00853101, -0.00290651 ], [ 0.00399463, 0.00446228, 0.00723878 ], [ -0.00345022, -0.00289307, -0.00018161 ], [ 0.00390954, 0.00149921, 0.00166576 ], [ 0.00345022, 0.00289307, 0.00018161 ], [ -0.00390954, -0.00149921, -0.00166576 ], [ -0.00213766, 0.00106894, 0.00026668 ], [ 0.0016999, 0.0002595, -0.00168117 ], [ 0.00213766, -0.00106894, -0.00026668 ], [ -0.0016999, -0.0002595, 0.00168117 ], [ -0.00110986, 0.00253136, -0.00087243 ], [ -0.00001466, 0.00088118, -0.00276116 ], [ 0.00110986, -0.00253136, 0.00087243 ], [ 0.00001466, -0.00088118, 0.00276116 ] ]

0.000002

0

pbe

true

66b7e34d5f5a70f2d76589fb2853984b_15_Mg2Be4Cl12

[ "Be", "Fe", "Ni" ]

4

A2BC

BeFe2Ni

Be1 Fe2 Ni1

3

[ 1, 1, 1 ]

3

[ [ 8.04427633, -0.0098993, -0.00580566 ], [ 7.66889055, 2.42870284, -0.00580566 ], [ 7.66889055, 1.1805093, 2.12250536 ] ]

agm004261582

[ [ 5.845514357500001, 0.8998282100000001, 0.52772351 ], [ 0.0886084110161537, 0.013639919945335598, 0.0079994229450436 ], [ 11.602420303983846, 1.7860165000546644, 1.0474475970549564 ], [ 17.536543072500002, 2.69948463, 1.5831705299999999 ] ]

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

[ "Ni", "Fe", "Fe", "Be" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.06737562, -0.02759158, -0.01618167 ], [ -0.02759158, 0.24237029, -0.00249092 ], [ -0.01618167, -0.00249092, 0.24515674 ] ]

-26.478244

[ 0.668, 2.048, 2.048, -0.075 ]

[ [ 0, 0, 0 ], [ 0.00139022, 0.000214, 0.00012551 ], [ -0.00139022, -0.000214, -0.00012551 ], [ 0, 0, 0 ] ]

4.59756

2.57368

pbe

true

ede2a79bd52ab38cfa5d9623ed452a24_166_Be1Fe2Ni1

[ "Br", "Hg", "Pu" ]

11

A8B2C

Br8Hg2Pu

Pu1 Hg2 Br8

3

[ 1, 1, 1 ]

3

[ [ 6.7410042, -0.70192048, -0.49030853 ], [ 0.14740147, 8.36424898, -0.10295962 ], [ 0.14740147, 2.78183244, 7.88876859 ] ]

agm003514165

[ [ 0, 0, 0 ], [ 4.933370033043987, 1.9154965594733513, 1.3380209342960439 ], [ 2.1024371069560126, 8.52866438052665, 5.957479505703956 ], [ 1.6303127820656722, 2.796130192825302, 5.496645960257291 ], [ 1.6303127820656722, 6.123164816395578, 0.7336985402080326 ], [ 5.405494357934328, 7.6480307471746976, 1.7988544797427086 ], [ 2.212512525421784, 6.505378429512785, 4.544165057931917 ], [ 5.405494357934328, 4.320996123604421, 6.561801899791967 ], [ 1.7538561967171484, 1.7083849757943332, 1.1933484568028212 ], [ 5.281950943282851, 8.735775964205665, 6.102151983197178 ], [ 4.823294614578215, 3.938782510487215, 2.7513353820680826 ] ]

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

[ "Pu", "Hg", "Hg", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.7272727272727273, 0.18181818181818182, 0.09090909090909091 ]

[ [ 1.5335084, 0.02104464, 0.0147002 ], [ 0.02104459, 1.6425266, 0.16492224 ], [ 0.01470016, 0.16492224, 1.5216279 ] ]

-36.883062

[ 4.538, -0.002, -0.002, -0.061, -0.061, -0.061, -0.015, -0.061, -0.098, -0.098, -0.015 ]

[ [ 0, 0, 0 ], [ -0.00191207, -0.00291392, -0.00203544 ], [ 0.00191207, 0.00291392, 0.00203544 ], [ 0.00039325, -0.00274651, -0.00019631 ], [ 0.00039325, -0.00112951, -0.00251119 ], [ -0.00039325, 0.00274651, 0.00019631 ], [ 0.00186178, -0.00301793, -0.0021081 ], [ -0.00039325, 0.00112951, 0.00251119 ], [ 0.00130063, -0.00107683, -0.00075219 ], [ -0.00130063, 0.00107683, 0.00075219 ], [ -0.00186178, 0.00301793, 0.0021081 ] ]

3.999952

5.112373

pbe

true

e8cb4199a73cc6df00dca88477943bea_12_Pu1Hg2Br8

[ "Bi", "F", "S" ]

4

A2BC

BiFS2

Bi1 S2 F1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.33399507, 3.33399507 ], [ 3.33399507, 0, 3.33399507 ], [ 3.33399507, 3.33399507, 0 ] ]

agm002673935

[ [ 1.666997535, 1.666997535, 1.666997535 ], [ 5.0009926049999995, 5.0009926049999995, 5.0009926049999995 ], [ 3.33399507, 3.33399507, 3.33399507 ], [ 0, 0, 0 ] ]

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

[ "S", "S", "Bi", "F" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.3880521, 0, 0 ], [ 0, 1.3880521, 0 ], [ 0, 0, 1.3880521 ] ]

-14.523457

[ 0.582, 0.582, -0.021, 0.223 ]

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

1.959154

2.415462

pbe

true

d7f1e06460f3f919daeb197dbb1190f9_225_Bi1S2F1

[ "Ca", "I", "Ir" ]

5

A3BC

CaI3Ir

Ca1 Ir1 I3

3

[ 1, 1, 1 ]

3

[ [ 6.07076518, 0, 0 ], [ 0, 6.07076518, 0 ], [ 0, 0, 6.07076518 ] ]

agm002440888

[ [ 0, 3.03538259, 0 ], [ 0, 0, 3.03538259 ], [ 3.03538259, 0, 0 ], [ 0, 0, 0 ], [ 3.03538259, 3.03538259, 3.03538259 ] ]

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

[ "I", "I", "I", "Ca", "Ir" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.766029, 0, 0 ], [ 0, 0.766029, 0 ], [ 0, 0, 0.766029 ] ]

-13.141697

[ 0.163, 0.118, 0.112, 0.001, 2.89 ]

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

4.000002

5.070715

pbe

true

07c548a5d36859ea807472a78ea5e908_221_Ca1Ir1I3

[ "As", "Ca", "Rh", "Sc" ]

10

A4B3C2D

As3Ca2Rh4Sc

Ca2 Sc1 As3 Rh4

4

[ 1, 1, 1 ]

3

[ [ 4.08743613, 0, 0 ], [ 0, 4.08743613, 0 ], [ 0, 0, 11.08485478 ] ]

agm004537366

[ [ 2.043718065, 0, 2.61243423513128 ], [ 0, 2.043718065, 8.47242054486872 ], [ 2.043718065, 2.043718065, 5.54242739 ], [ 0, 0, 5.54242739 ], [ 2.043718065, 0, 9.629682487660059 ], [ 0, 2.043718065, 1.4551722923399417 ], [ 2.043718065, 2.043718065, 0 ], [ 0, 0, 0 ], [ 2.043718065, 0, 7.203580892529954 ], [ 0, 2.043718065, 3.8812738874700465 ] ]

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

[ "Ca", "Ca", "Sc", "As", "As", "As", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.3, 0.2, 0.4, 0.1 ]

[ [ 6.0110135, 0, 0 ], [ 0, 6.0110135, 0 ], [ 0, 0, 5.6667776 ] ]

-62.560475

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

[ [ 0, 0, -0.00773118 ], [ 0, 0, 0.00773118 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00896291 ], [ 0, 0, -0.00896291 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00339167 ], [ 0, 0, -0.00339167 ] ]

0.000001

4.717398

pbe

true

01a8dac8bccff0a4402661b7f52766bf_115_Ca2Sc1As3Rh4

[ "Au", "Hg", "Pd", "Sr" ]

10

A2BCD

AuHgPdSr2

Sr4 Hg2 Pd2 Au2

4

[ 1, 1, 1 ]

3

[ [ 4.74004429, 0, 0 ], [ 0, 8.68334786, -0.31801418 ], [ 0, -3.9263032, 7.59732348 ] ]

agm005002571

[ [ 3.5550332175, 3.8941519762741508, 4.669653711723622 ], [ 3.5550332175, 6.053994418259083, 0.47907049066042867 ], [ 1.1850110725, 0.8628926837258486, 2.609655588276379 ], [ 1.1850110725, -1.2969497582590837, 6.800238809339572 ], [ 1.1850110725, 4.42701646094319, 2.2937762334441265 ], [ 3.5550332175, 0.3300281990568096, 4.985533066555873 ], [ 1.1850110725, 1.6618372131201002, 5.673761794599775 ], [ 3.5550332175, 3.0952074468798987, 1.6055475054002255 ], [ 1.1850110725, 4.080916486216676, 6.927829543216508 ], [ 3.5550332175, 0.676128173783325, 0.3514797567834918 ] ]

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

[ "Sr", "Sr", "Sr", "Sr", "Hg", "Hg", "Pd", "Pd", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 3.2372062, 0, 0 ], [ 0, 3.26572, 0.018182 ], [ 0, 0.01818198, 3.3164983 ] ]

-30.402704

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

[ [ 0, -0.00265627, -0.00044348 ], [ 0, -0.00060709, 0.00053872 ], [ 0, 0.00265627, 0.00044348 ], [ 0, 0.00060709, -0.00053872 ], [ 0, -0.00288462, -0.00257513 ], [ 0, 0.00288462, 0.00257513 ], [ 0, -0.00431563, -0.00147286 ], [ 0, 0.00431563, 0.00147286 ], [ 0, 0.00057589, 0.00070156 ], [ 0, -0.00057589, -0.00070156 ] ]

-0.00001

4.341451

pbe

true

43022fa7080c694b632da2222df683f6_63_Sr4Hg2Pd2Au2

[ "B", "Br", "Se", "Y" ]

5

A2BCD

BBr2SeY

Y1 B1 Se1 Br2

4

[ 1, 1, 1 ]

3

[ [ 5.52176, 0, 0 ], [ 0, 5.52176, 0 ], [ 0, 0, 5.58200702 ] ]

agm001683415

[ [ 0, 0, 0 ], [ 2.76088, 2.76088, 2.79100351 ], [ 0, 0, 2.79100351 ], [ 0, 2.76088, 0 ], [ 2.76088, 0, 0 ] ]

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

[ "Y", "B", "Se", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.27318975, 0, 0 ], [ 0, 0.27318975, 0 ], [ 0, 0, 0.47120714 ] ]

-20.170919

[ 0, 0, 0, 0, 0 ]

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

0

-0.211125

pbe

true

8ab85cf5ae076f036960470bfd48d87d_123_Y1B1Se1Br2

[ "Cd", "Hg", "Rb" ]

14

A7B4C3

Cd7Hg4Rb3

Rb3 Cd7 Hg4

3

[ 1, 1, 1 ]

3

[ [ 5.10394876, -5e-8, 1.28759407 ], [ 1.82679227, 8.801513, 3.5183743 ], [ 0.26645255, 0.49811241, 9.70346771 ] ]

agm005697647

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

[ "Rb", "Rb", "Rb", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Hg", "Hg", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.5, 0.2857142857142857, 0.21428571428571427 ]

[ [ 4.2336826, 0.02663816, 0.00527225 ], [ 0.02663815, 4.393483, -0.10559264 ], [ 0.00527225, -0.10559266, 4.214111 ] ]

-12.075518

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

[ [ -0.00011081, 0.00253185, 0.00043923 ], [ 0.00011081, -0.00253185, -0.00043923 ], [ 0, 0, 0 ], [ -0.00007861, -0.0023601, 0.00031159 ], [ -0.00003126, -0.00375678, 0.00012392 ], [ 0.00030429, -0.00494177, -0.0012062 ], [ 0.00007861, 0.0023601, -0.00031159 ], [ -0.00030429, 0.00494177, 0.0012062 ], [ 0, 0, 0 ], [ 0.00003126, 0.00375678, -0.00012392 ], [ -0.00069914, 0.0001468, 0.00277135 ], [ 0.00069914, -0.0001468, -0.00277135 ], [ -0.00042779, -0.00161782, 0.00169574 ], [ 0.00042779, 0.00161782, -0.00169574 ] ]

-0

5.692009

pbe

true

5bfa671619c474979f82a82d1f1182bc_12_Rb3Cd7Hg4

[ "Cd", "Er", "Si", "Sm" ]

4

ABCD

CdErSiSm

Sm1 Er1 Cd1 Si1

4

[ 1, 1, 1 ]

3

[ [ 5.13222811, 0, 0 ], [ 2.56611406, 4.44463993, 0 ], [ 2.56611406, 1.48154664, 4.19044671 ] ]

agm001305224

[ [ 7.6983421725, 4.4446399275, 3.1428350325 ], [ 2.5661140575, 1.4815466425000001, 1.0476116775 ], [ 5.132228115, 2.9630932850000002, 2.095223355 ], [ 0, 0, 0 ] ]

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

[ "Si", "Cd", "Sm", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.8665612, 0, 0 ], [ 0, 1.8665612, 0 ], [ 0, 0, 1.8665612 ] ]

-17.128158

[ 0, 0, 0, 0 ]

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

0.000004

2.61367

pbe

true

1684b912e753ac1e4c61a66f6b8638f1_216_Sm1Er1Cd1Si1

[ "Ce", "Ga", "Pa", "Th" ]

4

ABCD

CeGaPaTh

Ce1 Th1 Pa1 Ga1

4

[ 1, 1, 1 ]

3

[ [ 5.2527352, 0, 0 ], [ 2.6263676, 4.54900213, 0 ], [ 2.6263676, 1.51633404, 4.28884033 ] ]

agm001366171

[ [ 5.2527352, 3.032668085, 2.144420165 ], [ 0, 0, 0 ], [ 7.8791028, 4.5490021275, 3.2166302475000004 ], [ 2.6263676, 1.5163340425, 1.0722100825 ] ]

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

[ "Ga", "Pa", "Ce", "Th" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.2711554, 0, 0 ], [ 0, 2.2711554, 0 ], [ 0, 0, 2.2711554 ] ]

-25.584179

[ -0.009, 0.471, 0.391, 0.087 ]

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

1.182062

10.611304

pbe

true

bc979091b0602bd51bef3daf4f4de6f1_216_Ce1Th1Pa1Ga1

[ "Cu", "Os", "Ru" ]

3

ABC

CuOsRu

Cu1 Os1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 2.71021611, 0, 0 ], [ -1.35510805, 2.347116, 0 ], [ 0, 0, 6.50187747 ] ]

agm003878756

[ [ 0, 0, 0.0014682539702754 ], [ 1.3551080702177474, 0.7823719921762801, 2.2059271444040127 ], [ -1.0217747085237284e-8, 1.5647440078237203, 4.294482071625712 ] ]

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

[ "Cu", "Os", "Ru" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -3.5350342, 0, 0 ], [ 0, -3.5350342, 0 ], [ 0, 0, -4.3255157 ] ]

-23.958033

[ 0, 0, 0 ]

[ [ 0, 0, 0.00364293 ], [ 0, 0, -0.00213936 ], [ 0, 0, -0.00150357 ] ]

-0.000005

4.019879

pbe

true

129fd9422336c58e44ac32c42cb4c766_156_Cu1Os1Ru1

[ "Cl", "H", "Na" ]

10

A2B2C

ClH2Na2

Na4 H4 Cl2

3

[ 1, 1, 1 ]

3

[ [ 4.22459377, -0.00010817, -0.00008491 ], [ -0.00015004, 6.61948228, 0.52794779 ], [ -2.11241972, -1.28966639, 6.30447865 ] ]

agm003404480

[ [ 3.167401726599008, 0.5762727628623081, 1.7168913275950783 ], [ 1.0549886107582647, 3.8860657073727243, 1.9809066635059878 ], [ -1.055377716599008, 4.753434957137691, 5.115450202404922 ], [ 1.0570353992417352, 1.443642012627275, 4.851434866494013 ], [ 2.716681199865339, 2.664933813481662, 3.4163161159212465 ], [ 0.604458722406966, -0.6447608789284969, 3.152386821936987 ], [ -0.6046571898653387, 2.6647739065183376, 3.416025414078754 ], [ 1.5075652875930345, 5.974468598928496, 3.6799547080630135 ], [ 1.0558960735215428, 3.6748645591835145, 6.700375006603491 ], [ 1.056127936478457, 1.6548431608164853, 0.1319665233965089 ] ]

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

[ "Na", "Na", "Na", "Na", "H", "H", "H", "H", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 0.2168542, 0.00775667, 0.00897208 ], [ 0.00775675, 0.3443763, -0.05895172 ], [ 0.008972, -0.05895149, 0.13832195 ] ]

-27.868551

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

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-0.000001

0.326331

pbe

true

5eda746bd5bc116ac30240ddff1c1dc9_12_Na4H4Cl2

[ "Cr", "P", "Sc" ]

8

A2BC

CrPSc2

Sc4 Cr2 P2

3

[ 1, 1, 1 ]

3

[ [ 7.73330703, 0, 0 ], [ 0, 7.73330703, 0 ], [ 3.86665351, 3.86665351, 2.41830294 ] ]

agm002875114

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[ "Sc", "Sc", "Sc", "Sc", "Cr", "Cr", "P", "P" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.017838, 0, 0 ], [ 0, 4.017838, 0 ], [ 0, 0, 4.8532004 ] ]

-54.185613

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

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-0.000302

9.046114

pbe

true

26f75704030374f85e79b6fd26d67e91_122_Sc4Cr2P2

[ "Er", "Pm", "Sc", "Tm" ]

12

A3BCD

Er3PmScTm

Pm2 Er6 Tm2 Sc2

4

[ 1, 1, 1 ]

3

[ [ 4.92651087, 0, 0 ], [ -2.46325544, 7.38877176, 0 ], [ 0, 0, 9.89045848 ] ]

agm005027188

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

[ "Pm", "Pm", "Er", "Er", "Er", "Er", "Er", "Er", "Tm", "Tm", "Sc", "Sc" ]

2023-11-16 06:57:59

[ 0.5, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.7045728, 0, 0 ], [ 0, 0.73034424, 0 ], [ 0, 0, 0.69712114 ] ]

-58.020791

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

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-0.00042

17.332884

pbe

true

18c9f0b6e91faa886d68218eaf9b93a1_63_Pm2Er6Tm2Sc2

[ "Ga", "Li", "Pr", "Y" ]

7

A2B2C2D

Ga2Li2PrY2

Li2 Pr1 Y2 Ga2

4

[ 1, 1, 1 ]

3

[ [ 4.66593218, 0, 0 ], [ 2.33296609, 4.0408158, 0 ], [ 2.33296609, 1.3469386, 8.91910288 ] ]

agm004547624

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

[ "Li", "Li", "Pr", "Y", "Y", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.2857142857142857, 0.14285714285714285, 0.2857142857142857 ]

[ [ 1.2825924, 0, 0 ], [ 0, 1.2825924, 0 ], [ 0, 0, 1.1627603 ] ]

-29.635887

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

[ [ 0, 0, 0.00126823 ], [ 0, 0, -0.00126823 ], [ 0, 0, 0 ], [ 0, 0, -0.00220938 ], [ 0, 0, 0.00220938 ], [ 0, 0, -0.00477613 ], [ 0, 0, 0.00477613 ] ]

0.000169

5.559119

pbe

true

8728dad6726073b71297024e0910bd02_166_Li2Pr1Y2Ga2

[ "Co", "Ni", "Sn" ]

7

A4B2C

CoNi2Sn4

Co1 Ni2 Sn4

3

[ 1, 1, 1 ]

3

[ [ 4.00637261, 0, 0.92300622 ], [ 1.89686312, 3.52887077, 0.92300622 ], [ -0.02811459, -0.01680706, 9.27850846 ] ]

agm005883984

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

[ "Ni", "Ni", "Co", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.2857142857142857, 0.5714285714285714 ]

[ [ -2.6032755, -0.00196143, 0.01424211 ], [ -0.00196143, -2.6011662, 0.00851389 ], [ 0.01424211, 0.00851389, -2.661814 ] ]

-35.650835

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

[ [ -0.00054138, -0.00032363, 0.00234988 ], [ 0.00054138, 0.00032363, -0.00234988 ], [ 0, 0, 0 ], [ 0.00081539, 0.00048743, -0.00353926 ], [ -0.00012946, -0.00007739, 0.00056193 ], [ -0.00081539, -0.00048743, 0.00353926 ], [ 0.00012946, 0.00007739, -0.00056193 ] ]

-0.000018

3.772568

pbe

true

8d2fb3a66858a0e179a066d17dd7401d_166_Co1Ni2Sn4

[ "In", "Rb", "Re", "Zr" ]

5

A2BCD

InRbReZr2

Rb1 Zr2 In1 Re1

4

[ 1, 1, 1 ]

3

[ [ 4.97419415, 0, 0 ], [ 0, 4.78976455, 0 ], [ 0, 0, 4.97419415 ] ]

agm001605489

[ [ 0, 2.394882275, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.487097075 ], [ 2.487097075, 0, 0 ], [ 2.487097075, 2.394882275, 2.487097075 ] ]

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

[ "Re", "Rb", "Zr", "Zr", "In" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 3.1072907, 0, 0 ], [ 0, 7.116024, 0 ], [ 0, 0, 3.1072907 ] ]

-21.581488

[ 0, 0, 0, 0, 0 ]

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

-0.000001

4.634652

pbe

true

b8103870d3c3ac3012ae98dd8d087d8a_123_Rb1Zr2In1Re1

[ "Dy", "P", "Pd" ]

5

A3BC

DyPPd3

Dy1 P1 Pd3

3

[ 1, 1, 1 ]

3

[ [ 4.57093804, 0, 0 ], [ 0, 4.57093804, 0 ], [ 0, 0, 4.57093804 ] ]

agm001109125

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

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 5.7738633, 0, 0 ], [ 0, 5.7738633, 0 ], [ 0, 0, 5.7738633 ] ]

-29.057491

[ 0, 0, 0, 0, 0 ]

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

-0

1.045435

pbe

true

8d1f63c2f400edcc37cd01d82b5d022c_221_Dy1P1Pd3

[ "Cr", "Te", "V" ]

20

A6B3C

CrTe6V3

V6 Cr2 Te12

3

[ 1, 1, 1 ]

3

[ [ 3.8361069, 0, 0 ], [ 0, 12.0960189, 0.51710673 ], [ 0, -3.54485416, 10.19507292 ] ]

agm003578600

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

[ "V", "V", "V", "V", "V", "V", "Cr", "Cr", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.3 ]

[ [ 0.9395808, 0, 0 ], [ 0, 1.0885105, 0.00716619 ], [ 0, 0.00716643, 1.0978627 ] ]

-115.092998

[ 0.066, 0.066, 1.92, 1.92, 2.118, 2.118, 3.366, 3.366, -0.13, -0.13, -0.119, -0.119, -0.038, -0.038, -0.068, -0.068, -0.157, -0.157, -0.156, -0.156 ]

[ [ 0, 0.00042008, -0.00301868 ], [ 0, -0.00042008, 0.00301868 ], [ 0, 0.00308731, 0.00255704 ], [ 0, -0.00308731, -0.00255704 ], [ 0, -0.00191963, 0.00132389 ], [ 0, 0.00191963, -0.00132389 ], [ 0, -0.00604815, 0.00096134 ], [ 0, 0.00604815, -0.00096134 ], [ 0, -0.00239109, -0.00016216 ], [ 0, 0.00239109, 0.00016216 ], [ 0, -0.00073526, -0.00074912 ], [ 0, 0.00073526, 0.00074912 ], [ 0, 0.00565121, 0.00104902 ], [ 0, -0.00565121, -0.00104902 ], [ 0, -0.00495726, -0.00087873 ], [ 0, 0.00495726, 0.00087873 ], [ 0, -0.00050921, -0.00439329 ], [ 0, 0.00050921, 0.00439329 ], [ 0, 0.00439352, 0.00283179 ], [ 0, -0.00439352, -0.00283179 ] ]

15.124164

13.719413

pbe

true

c7abfd57e7d4947c96a266e3c8b6a031_11_V6Cr2Te12

[ "Fe", "Nb", "Pt" ]

5

A2B2C

Fe2NbPt2

Nb1 Fe2 Pt2

3

[ 1, 1, 1 ]

3

[ [ 4.0227959, 0.00024121, -1.66374737 ], [ -1.35178956, 5.71778196, -3.26768312 ], [ -0.41332809, -2.00298978, 4.69557816 ] ]

agm005961958

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

[ "Nb", "Fe", "Fe", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 4.777099, -0.05784375, -0.06942419 ], [ -0.05784408, 5.145481, -0.1398149 ], [ -0.06942419, -0.1398141, 4.637927 ] ]

-40.583101

[ -0.562, 2.704, 2.704, 0.197, 0.197 ]

[ [ 0, 0, 0 ], [ 0.00043853, -0.00177602, 0.00106006 ], [ -0.00043853, 0.00177602, -0.00106006 ], [ -0.00068992, 0.00307342, -0.00166772 ], [ 0.00068992, -0.00307342, 0.00166772 ] ]

5.229637

4.28003

pbe

true

32aada26a1d11a6e16b7866329d9f430_166_Nb1Fe2Pt2

[ "Mg", "Pu", "Si" ]

10

A2B2C

Mg2PuSi2

Pu2 Mg4 Si4

3

[ 1, 1, 1 ]

3

[ [ 4.04858464, 0, 0 ], [ 0, 4.63424071, 0.02587474 ], [ 0, -1.07035504, 11.03939581 ] ]

agm003398889

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

[ "Pu", "Pu", "Mg", "Mg", "Mg", "Mg", "Si", "Si", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 1.4295319, 0, 0 ], [ 0, 1.3478537, -0.04586305 ], [ 0, -0.04586316, 1.8053628 ] ]

-58.387888

[ -5.477, -5.477, -0.015, -0.015, -0.008, -0.008, 0.071, 0.071, 0.024, 0.024 ]

[ [ 0, 0.00160441, 0.00502947 ], [ 0, -0.00160441, -0.00502947 ], [ 0, -0.00171067, 0.00995974 ], [ 0, 0.00171067, -0.00995974 ], [ 0, -0.0043949, -0.0123743 ], [ 0, 0.0043949, 0.0123743 ], [ 0, -0.00084737, -0.00469476 ], [ 0, 0.00084737, 0.00469476 ], [ 0, -0.00305995, 0.00154268 ], [ 0, 0.00305995, -0.00154268 ] ]

-11.960341

19.489452

pbe

true

5beb5e465d58b99b85627217a2ad0c3e_11_Pu2Mg4Si4

[ "Hf", "Hg", "In" ]

5

A2B2C

Hf2Hg2In

Hf2 In1 Hg2

3

[ 1, 1, 1 ]

3

[ [ 4.24616473, 0, 0 ], [ 0, 4.24616473, 0 ], [ 2.12308237, 2.12308237, 6.89649068 ] ]

agm002926469

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

[ "Hf", "Hf", "Hg", "Hg", "In" ]

2023-11-16 06:57:59

[ 0.4, 0.4, 0.2 ]

[ [ 3.8803291, 0, 0 ], [ 0, 3.8803291, 0 ], [ 0, 0, 7.9855313 ] ]

-21.549241

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.01555565 ], [ 0, 0, -0.01555565 ], [ 0, 0, 0 ] ]

0

4.248285

pbe

true

04945f4ffea547ca3bdd632e294952dd_139_Hf2In1Hg2

[ "Nd", "Pr", "Sm" ]

12

A6B5C

NdPr6Sm5

Pr6 Nd1 Sm5

3

[ 1, 1, 1 ]

3

[ [ 11.58713807, -0.57198288, 0 ], [ 2.566715, 4.52723248, 0 ], [ 1.2833575, 2.26361624, 7.82389479 ] ]

agm003678801

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

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Nd", "Sm", "Sm", "Sm", "Sm", "Sm" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.5, 0.4166666666666667 ]

[ [ 1.4055214, 0.02554392, 0 ], [ 0.02554396, 1.4141942, 0 ], [ 0, 0, 1.3906676 ] ]

-56.886494

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

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0

18.287462

pbe

true

381c826d4f5b2961608642a8ec5b31ce_65_Pr6Nd1Sm5

[ "O", "Sr", "Te" ]

10

A5B4C

OSr5Te4

Sr5 Te4 O1

3

[ 1, 1, 1 ]

3

[ [ 6.68001096, 0, 0 ], [ 3.34000548, 7.1536947, 1e-8 ], [ 3.34000548, -1e-8, 7.1536947 ] ]

agm003658939

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

[ "Sr", "Sr", "Sr", "Sr", "Sr", "Te", "Te", "Te", "Te", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.5, 0.4 ]

[ [ 0.01621103, 0, 0 ], [ 0, 0.21679525, -4e-8 ], [ 0, 4e-8, 0.21679525 ] ]

-44.072164

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

[ [ -0.00023725, 0.00217607, -0.00398145 ], [ -0.00023725, -0.00398145, -0.00217607 ], [ -0.00023725, 0.00398145, 0.00217607 ], [ -0.00023725, -0.00217607, 0.00398145 ], [ 0.00159189, 0, 0 ], [ 0.00081003, 0.00070041, 0.00256645 ], [ 0.00081003, 0.00256645, -0.00070041 ], [ 0.00081003, -0.00256645, 0.00070041 ], [ 0.00081003, -0.00070041, -0.00256645 ], [ -0.003883, 0, 0 ] ]

0

pbe

true

74267be0ded5d7383a6a944399c27ffe_79_Sr5Te4O1

[ "Ho", "Ir", "Ru" ]

16

A5B2C

Ho5IrRu2

Ho10 Ir2 Ru4

3

[ 1, 1, 1 ]

3

[ [ 6.53990201, 0, -3.08717831 ], [ -1.45731072, 6.37546574, -3.08717831 ], [ 0.11313861, 0.14191821, 8.71035165 ] ]

agm005915175

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

[ "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ir", "Ir", "Ru", "Ru", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.625, 0.125, 0.25 ]

[ [ 2.3530707, 0.01111547, 0.01877187 ], [ 0.01111547, 2.3581522, 0.02354698 ], [ 0.01877187, 0.02354698, 2.3839757 ] ]

-108.652288

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

[ [ -0.00088819, -0.00055009, -0.00129914 ], [ 0.00033834, 0.00098843, 0.00129914 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00033834, -0.00098843, -0.00129914 ], [ -0.00043854, -0.00055009, -0.0015114 ], [ -0.00078799, -0.00098843, -0.00108689 ], [ 0.00043854, 0.00055009, 0.0015114 ], [ 0.00078799, 0.00098843, 0.00108689 ], [ 0.00088819, 0.00055009, 0.00129914 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00421459, -0.00335992, 0 ], [ 0.00267856, 0.00335992, -0.00325393 ], [ -0.00267856, -0.00335992, 0.00325393 ], [ -0.00421459, 0.00335992, 0 ] ]

-0.000002

8.694503

pbe

true

ee00552aa98a0ddafaef1706a103f9d0_140_Ho10Ir2Ru4

[ "In", "P", "S" ]

10

A2B2C

InP2S2

In2 P4 S4

3

[ 1, 1, 1 ]

3

[ [ 8.43981949, 0, 0 ], [ 0, 8.43981949, 0 ], [ 0, 0, 3.14799926 ] ]

agm003007154

[ [ 2.2004213820115046, 6.420331127011504, 0 ], [ 6.420331127011504, 6.239398107988495, 0 ], [ 6.239398107988495, 2.019488362988495, 0 ], [ 2.019488362988495, 2.2004213820115046, 0 ], [ 1.160113871202633, 5.380023616202633, 1.57399963 ], [ 5.380023616202633, 7.279705618797366, 1.57399963 ], [ 7.279705618797366, 3.0597958737973667, 1.57399963 ], [ 3.0597958737973667, 1.160113871202633, 1.57399963 ], [ 0, 0, 0 ], [ 4.219909745, 4.219909745, 0 ] ]

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

[ "P", "P", "P", "P", "S", "S", "S", "S", "In", "In" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 1.2641611, 0, 0 ], [ 0, 1.2641611, 0 ], [ 0, 0, -1.0961719 ] ]

-42.972703

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

[ [ -0.02938329, -0.02938329, 0 ], [ -0.02938329, 0.02938329, 0 ], [ 0.02938329, 0.02938329, 0 ], [ 0.02938329, -0.02938329, 0 ], [ 0.03043936, 0.03043936, 0 ], [ 0.03043936, -0.03043936, 0 ], [ -0.03043936, -0.03043936, 0 ], [ -0.03043936, 0.03043936, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

3.514952

pbe

true

fbb62d8e2852406689e1d79821f6d9e5_127_In2P4S4

[ "La", "Sn", "Tb" ]

4

A2BC

LaSn2Tb

Tb1 La1 Sn2

3

[ 1, 1, 1 ]

3

[ [ 3.53485334, 0, 0 ], [ 0, 3.53485334, 0 ], [ 0, 0, 9.04644938 ] ]

agm001128761

[ [ 1.76742667, 1.76742667, 4.52322469 ], [ 0, 0, 6.687971997334663 ], [ 0, 0, 2.358477382665338 ], [ 1.76742667, 1.76742667, 0 ] ]

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

[ "Tb", "Sn", "Sn", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.7373147, 0, 0 ], [ 0, 2.7373147, 0 ], [ 0, 0, 2.3751295 ] ]

-20.310587

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.0023646 ], [ 0, 0, 0.0023646 ], [ 0, 0, 0 ] ]

0.00006

3.554291

pbe

true

c89642ce6d5da94c4e4f43b06c812bdf_123_Tb1La1Sn2

[ "Mg", "Pb", "Zn" ]

4

A2BC

MgPbZn2

Mg1 Zn2 Pb1

3

[ 1, 1, 1 ]

3

[ [ 4.45872902, 0, 0 ], [ 0, 3.48536877, -0.05269982 ], [ 0, 1.81621373, 5.5087868 ] ]

agm004268509

[ [ 0, 2.4278078233530205, 2.3895574239404365 ], [ 2.22936451, 4.190196945541487, 4.313681635321704 ], [ 0, 0.6628765123159766, 0.0448770952974918 ], [ 2.22936451, 0.6714924687895155, 1.436014315440368 ] ]

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

[ "Mg", "Pb", "Zn", "Zn" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.307215, 0, 0 ], [ 0, 3.9131486, -0.11582453 ], [ 0, -0.1158246, 4.0257316 ] ]

-7.685546

[ 0, 0, 0, 0 ]

[ [ 0, -0.00291528, -0.00341524 ], [ 0, 0.00153464, 0.00212612 ], [ 0, -0.00060626, -0.00217345 ], [ 0, 0.0019869, 0.00346258 ] ]

-0

1.210875

pbe

true

f571f467352709b121e3e7010d314857_6_Mg1Zn2Pb1

[ "Ir", "P", "Zn" ]

10

A2B2C

Ir2PZn2

Zn4 P2 Ir4

3

[ 1, 1, 1 ]

3

[ [ 6.12334997, 0, 0 ], [ 0, 6.12334997, 0 ], [ 0, 0, 4.07141558 ] ]

agm003008377

[ [ 0, 0, 0 ], [ 3.061674985, 3.061674985, 0 ], [ 0.9106559123814425, 3.9723308973814424, 2.03570779 ], [ 3.9723308973814424, 5.212694057618557, 2.03570779 ], [ 5.212694057618557, 2.151019072618557, 2.03570779 ], [ 2.151019072618557, 0.9106559123814425, 2.03570779 ], [ 2.0809416185568863, 5.142616603556886, 0 ], [ 5.142616603556886, 4.042408351443114, 0 ], [ 4.042408351443114, 0.9807333664431136, 0 ], [ 0.9807333664431136, 2.0809416185568863, 0 ] ]

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

[ "P", "P", "Zn", "Zn", "Zn", "Zn", "Ir", "Ir", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 0.92299443, 0, 0 ], [ 0, 0.92299443, 0 ], [ 0, 0, 4.847065 ] ]

-52.901368

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00273212, 0.00273212, 0 ], [ 0.00273212, -0.00273212, 0 ], [ -0.00273212, -0.00273212, 0 ], [ -0.00273212, 0.00273212, 0 ], [ 0.00630591, 0.00630591, 0 ], [ 0.00630591, -0.00630591, 0 ], [ -0.00630591, -0.00630591, 0 ], [ -0.00630591, 0.00630591, 0 ] ]

0

5.464405

pbe

true

e8b60f22b9b671bd8ba224178703c558_127_Zn4P2Ir4

[ "Mo", "S", "W" ]

6

A4BC

MoS4W

Mo1 W1 S4

3

[ 1, 1, 1 ]

3

[ [ 3.11373201, 0, 0 ], [ 0, 6.55745915, 0 ], [ 0, 0, 18.56331524 ] ]

agm2000110647

[ [ 0, 0, 7.448263113943697 ], [ 0, 5.094486144734101, 11.01157835057702 ], [ 1.556866005, 1.648239783862793, 8.125101450341404 ], [ 0, 1.4629730052658982, 11.01157835057702 ], [ 1.556866005, 4.909219366137206, 8.125101450341404 ], [ 1.556866005, 0, 9.968323004219458 ] ]

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

[ "Mo", "S", "S", "S", "S", "W" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 1.2229023, 0, 0 ], [ 0, 6.4748597, 0 ], [ 0, 0, -0.46453574 ] ]

-41.532512

[ 0.113, -0.017, -0.005, -0.017, -0.005, 0.005 ]

[ [ 0, 0, 0.01307192 ], [ 0, -0.01850378, -0.00280659 ], [ 0, 0.01191273, -0.00408087 ], [ 0, 0.01850378, -0.00280659 ], [ 0, -0.01191273, -0.00408087 ], [ 0, 0, 0.000703 ] ]

0.106445

3.007241

pbe

true

795a6046d93d71271e748a7bc81e7633_25_Mo1W1S4

[ "C", "Ce", "U", "W" ]

12

A3BCD

C3CeUW

Ce2 U2 W2 C6

4

[ 1, 1, 1 ]

3

[ [ 3.60318543, 0, 0 ], [ 0, 7.15550091, 0.8966842 ], [ 0, -1.85485297, 7.78422537 ] ]

agm005039699

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

[ "Ce", "Ce", "U", "U", "W", "W", "C", "C", "C", "C", "C", "C" ]

2023-11-16 06:57:59

[ 0.5, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.23926549, 0, 0 ], [ 0, 0.2834273, -0.09157177 ], [ 0, -0.09157183, 0.25467372 ] ]

-114.228791

[ 0.314, 0.314, 0.134, 0.134, 0.019, 0.019, 0, -0.01, -0.012, 0, -0.012, -0.01 ]

[ [ 0, 0.0011103, 0.00047123 ], [ 0, -0.0011103, -0.00047123 ], [ 0, 0.00122997, 0.00146713 ], [ 0, -0.00122997, -0.00146713 ], [ 0, -0.00080274, -0.00021953 ], [ 0, 0.00080274, 0.00021953 ], [ 0, 0.00178626, 0.00185554 ], [ 0, 0.0014036, -0.00146318 ], [ 0, 0.00082472, -0.00146808 ], [ 0, -0.00178626, -0.00185554 ], [ 0, -0.00082472, 0.00146808 ], [ 0, -0.0014036, 0.00146318 ] ]

1.015806

14.727396

pbe

true

83b9d088d4b743dd6a4e194ddbb397aa_11_Ce2U2W2C6

[ "Nb", "Re", "Se" ]

5

A3BC

Nb3ReSe

Nb3 Re1 Se1

3

[ 1, 1, 1 ]

3

[ [ 4.65560732, 0, 0 ], [ 0, 4.65560732, 0 ], [ 0, 0, 4.65560732 ] ]

agm002596490

[ [ 2.32780366, 2.32780366, 2.32780366 ], [ 0, 2.32780366, 0 ], [ 0, 0, 2.32780366 ], [ 2.32780366, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Re", "Nb", "Nb", "Nb", "Se" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 7.9427094, 0, 0 ], [ 0, 7.9427094, 0 ], [ 0, 0, 7.9427094 ] ]

-40.875399

[ 0.003, 0, 0, 0, 0 ]

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

0.003498

8.201227

pbe

true

8fad0591bd1d8c605aa9774452a9b3fa_221_Nb3Re1Se1

[ "Np", "Re", "Tc" ]

4

A2BC

NpReTc2

Np1 Re1 Tc2

3

[ 1, 1, 1 ]

3

[ [ 3.01196954, 0, 0 ], [ 0, 3.01196954, 0 ], [ 0, 0, 7.34496635 ] ]

agm001153709

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

[ "Np", "Re", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 9.294945, 0, 0 ], [ 0, 9.294945, 0 ], [ 0, 0, 9.361957 ] ]

-45.352742

[ 2.508, -0.053, -0.415, -0.415 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.01840663 ], [ 0, 0, -0.01840663 ] ]

1.608558

5.888839

pbe

true

c29f1874e575c328256c838867a6300b_123_Np1Re1Tc2

[ "Pm", "Sm", "Tm" ]

20

A12B7C

Pm7SmTm12

Pm7 Sm1 Tm12

3

[ 1, 1, 1 ]

3

[ [ 9.13315704, -3e-8, -3.22905848 ], [ -4.56657808, 7.90954614, -3.22905848 ], [ -3e-8, -5e-8, 9.68717629 ] ]

agm005795982

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

[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Sm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.35, 0.05, 0.6 ]

[ [ 0.8612247, 4e-8, 2e-8 ], [ 4e-8, 0.8612247, 4e-8 ], [ 2e-8, 4e-8, 0.8612248 ] ]

-78.351779

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00091155, -0.00118603, 0.00209715 ], [ -0.00228107, -0.00118603, -0.00016037 ], [ -0.00091155, 0.00118603, -0.00209715 ], [ 0.00228107, 0.00118603, 0.00016037 ], [ 0.0001134, 0.00256848, -0.00016037 ], [ 0.00148291, 0.00019641, -0.00209715 ], [ -0.0001134, -0.00256848, 0.00016037 ], [ -0.00148291, -0.00019641, 0.00209715 ], [ -0.00216767, 0.00138244, 0.00016037 ], [ 0.00216767, -0.00138244, -0.00016037 ], [ -0.00057136, -0.00138244, -0.00209715 ], [ 0.00057136, 0.00138244, 0.00209715 ] ]

-0.000002

28.465784

pbe

true

b4c6c2c019fc116be9d36eba531f4769_229_Pm7Sm1Tm12

[ "Rh", "Si", "Yb" ]

10

A2B2C

RhSi2Yb2

Yb4 Si4 Rh2

3

[ 1, 1, 1 ]

3

[ [ 4.30391565, 0.00165238, -0.00005141 ], [ 2.15409014, 5.28322781, -0.10200662 ], [ 2.15209696, 0.29126576, 8.87421994 ] ]

agm002186457

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

[ "Si", "Si", "Si", "Si", "Yb", "Yb", "Yb", "Yb", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 2.920416, 0.06286613, 0.0825391 ], [ 0.06286603, 2.6944456, -0.19546436 ], [ 0.08253895, -0.19546433, 1.6735711 ] ]

-50.124122

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

[ [ -0.00356145, 0.0013919, 0.00778086 ], [ -0.00119036, -0.00447383, -0.00542482 ], [ 0.00356145, -0.0013919, -0.00778086 ], [ 0.00119036, 0.00447383, 0.00542482 ], [ 0.00063564, 0.00655149, -0.00542572 ], [ 0.00102628, 0.00963843, -0.0119069 ], [ -0.00063564, -0.00655149, 0.00542572 ], [ -0.00102628, -0.00963843, 0.0119069 ], [ -0.00387308, 0.01004114, 0.00599638 ], [ 0.00387308, -0.01004114, -0.00599638 ] ]

0

5.714889

pbe

true

84d03df4580413addee704ee364e2ee4_2_Yb4Si4Rh2

[ "Sb", "Sn", "Te" ]

10

A5B4C

SbSn4Te5

Sn4 Sb1 Te5

3

[ 1, 1, 1 ]

3

[ [ 5.7421892, 0.00000196, 2.76961161 ], [ 2.87109613, 7.14430477, 1.3848066 ], [ -0.23263406, 0.00000118, 7.81970614 ] ]

agm006089682

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

[ "Sn", "Sn", "Sn", "Sn", "Sb", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.1, 0.4, 0.5 ]

[ [ 1.6937845, 7.2e-7, 0.11475588 ], [ 8.4e-7, 1.4558617, 3.1e-7 ], [ 0.11475588, 5.5e-7, 1.511211 ] ]

-37.881745

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

[ [ -0.00040623, -0.0002985, -0.00362284 ], [ -0.00187685, -0.00308663, -0.00057384 ], [ -0.00161749, 0.00308663, -0.00111157 ], [ -0.0030881, 0.0002985, 0.00193743 ], [ -0.00038271, 0, -0.00018459 ], [ -0.00050951, -0.00026085, 0.00460472 ], [ 0.00127514, 0.00436883, 0.00090465 ], [ 0.00150179, -0.00436883, 0.00043474 ], [ 0.00328643, 0.00026086, -0.00326533 ], [ 0.00181751, 0, 0.00087664 ] ]

-0.000027

3.710541

pbe

true

da6b2cbd4ed1210087941c3905efbf6a_87_Sn4Sb1Te5

[ "Al", "Ce", "Cu", "Tc" ]

4

ABCD

AlCeCuTc

Ce1 Al1 Cu1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 4.62202838, 0, 0 ], [ 2.31101419, 4.00279399, 0 ], [ 2.31101419, 1.33426466, 3.77387037 ] ]

agm001346415

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

[ "Cu", "Tc", "Ce", "Al" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.6162318, 0, 0 ], [ 0, -1.6162318, 0 ], [ 0, 0, -1.6162318 ] ]

-24.516413

[ 0, 0, 0, 0 ]

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

-0.000056

4.179839

pbe

true

dc220db021091f42c71307d18bd54d05_216_Ce1Al1Cu1Tc1

[ "Ce", "Pm", "Pt", "Ru" ]

4

ABCD

CePmPtRu

Ce1 Pm1 Ru1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 3.8862347, 0, 0 ], [ 0, 4.0664985, 0 ], [ -1.94311735, 0, 5.75020567 ] ]

agm005205284

[ [ 1.9431173499999999, 2.03324925, 4.2193806263433835 ], [ -4.488833891927868e-17, 0, 1.6837709691372043 ], [ -1.943117342629827e-8, 0, 4.636468632003715 ], [ 1.9431173305688265, 2.03324925, 0.9608026129270371 ] ]

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

[ "Ce", "Pm", "Ru", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.324814, 0, 0 ], [ 0, 2.2910683, 0 ], [ 0, 0, 2.3988059 ] ]

-28.904983

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00035118 ], [ 0, 0, 0.00622394 ], [ 0, 0, -0.0043063 ], [ 0, 0, -0.00226883 ] ]

0.000001

3.364761

pbe

true

57eecde817f2c510b19afa4e7a760d7e_38_Ce1Pm1Ru1Pt1

[ "Ba", "Eu", "O", "Ru" ]

30

A9B3C2D

Ba3EuO9Ru2

Ba6 Eu2 O18 Ru4

4

[ 1, 1, 1 ]

3

[ [ 6.00928301, 0, 0 ], [ -3.0046415, 5.20419172, 0 ], [ 0, 0, 14.72075774 ] ]

mp-556259

[ [ 0, 0, 7.36037887 ], [ 0, 0, 0 ], [ 3.0046445113081695, 1.73472883860276, 5.916347905985629 ], [ -0.00000300130817015269, 3.46946288139724, 13.27672677598563 ], [ 3.0046445113081695, 1.73472883860276, 1.4440309640143711 ], [ 0, 0, 3.680189435 ], [ -0.00000300130817015269, 3.46946288139724, 8.80440983401437 ], [ 0, 0, 11.040568305 ], [ -0.00000300130817015269, 3.46946288139724, 2.4332913510532617 ], [ -0.00000300130817015269, 3.46946288139724, 4.927087518946738 ], [ 3.0046445113081695, 1.73472883860276, 9.79367022105326 ], [ 3.0046445113081695, 1.73472883860276, 12.28746638894674 ], [ 1.612782672570465, 0.9311405398239672, 8.705521377404992 ], [ 3.004641478164373, 3.3419106923939825, 13.375615232595008 ], [ 4.396500279125918, 0.9311405398239672, 13.375615232595008 ], [ 4.428439079050433, 2.5567604805857296, 11.040568305 ], [ -1.3918587691259177, 4.273051180176033, 1.3451425074049923 ], [ 3.004641505087113, 0.0906707588285408, 11.040568305 ], [ 3.183562746701232e-8, 1.862281027606017, 6.015236362595007 ], [ 4.912886723151197e-9, 5.113520961171459, 3.680189435 ], [ 1.612782672570465, 0.9311405398239672, 13.375615232595008 ], [ -1.4237975690504334, 2.6474312394142703, 3.680189435 ], [ 1.4237975741375466, 2.6474312394142703, 3.680189435 ], [ 1.3918588374295346, 4.273051180176033, 6.015236362595007 ], [ 1.3918588374295346, 4.273051180176033, 1.3451425074049923 ], [ 1.5808439358624529, 2.5567604805857296, 11.040568305 ], [ 3.183562746701232e-8, 1.862281027606017, 1.3451425074049923 ], [ 4.396500279125918, 0.9311405398239672, 8.705521377404992 ], [ 3.004641478164373, 3.3419106923939825, 8.705521377404992 ], [ -1.3918587691259177, 4.273051180176033, 6.015236362595007 ] ]

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

[ "Eu", "Eu", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ru", "Ru", "Ru", "Ru", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2014-02-22 13:05:53

[ 0.2, 0.06666666666666667, 0.6, 0.13333333333333333 ]

[]

-220.952875

[ -6.352, -6.353, 0.006, 0.006, 0.006, 0.006, 0.006, 0.006, 1.067, 1.067, 1.067, 1.067, 0.135, 0.113, 0.108, 0.094, 0.108, 0.076, 0.113, 0.076, 0.135, 0.094, 0.069, 0.135, 0.135, 0.069, 0.113, 0.108, 0.113, 0.108 ]

[]

-6.499

3.414639

pbe

true

e8ad4558ac25058be2f1290900eeda02_194_Ba6Eu2Ru4O18

[ "Eu", "Ni", "Te" ]

10

A3BC

EuNiTe3

Eu2 Ni2 Te6

3

[ 1, 1, 1 ]

3

[ [ 10.86451001, 0.38024944, 0 ], [ -0.14687779, 4.20874929, 0 ], [ 0, 0, 19.20040089 ] ]

agm2000066869

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

[ "Eu", "Eu", "Ni", "Ni", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ -0.37824705, 0.00401149, 0.005427 ], [ 0.00401144, -0.4063065, 0.01214177 ], [ 0.00542694, 0.0121418, -0.78547406 ] ]

-56.213342

[ -6.751, -6.751, 0.166, 0.166, 0.086, 0.041, 0.086, 0.041, 0.048, 0.048 ]

[ [ -0.00012614, -0.00112799, -0.00084489 ], [ -0.00012614, -0.00112799, -0.00084489 ], [ 0.00309616, 0.00332121, 0.0029216 ], [ 0.00309616, 0.00332121, 0.0029216 ], [ -0.00012218, -0.00057348, -0.0003254 ], [ 0.00099411, -0.0004706, -0.00230716 ], [ -0.00012218, -0.00057348, -0.0003254 ], [ 0.00099411, -0.0004706, -0.00230716 ], [ -0.00384195, -0.00114914, 0.00055585 ], [ -0.00384195, -0.00114914, 0.00055585 ] ]

-12.822808

22.572401

pbe

true

be51623a2a77f6de52dc99e5096a375c_1_Eu2Ni2Te6

[ "F", "Se", "Sm" ]

6

ABC

FSeSm

Sm2 Se2 F2

3

[ 1, 1, 1 ]

3

[ [ 3.82042194, 0, 0 ], [ 0, 3.82042194, 0 ], [ 0, 0, 20.61866989 ] ]

agm2000136286

[ [ 0, 1.91021097, 13.118669954852281 ], [ 1.91021097, 0, 7.500000141334419 ], [ 1.91021097, 0, 11.911641473036541 ], [ 0, 1.91021097, 8.707028210776759 ], [ 1.91021097, 1.91021097, 10.309334945 ], [ 0, 0, 10.309334945 ] ]

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

[ "Se", "Se", "Sm", "Sm", "F", "F" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.3717679, 0, 0 ], [ 0, 0.3717679, 0 ], [ 0, 0, -0.35340503 ] ]

-37.037636

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

[ [ 0, 0, 0.002194 ], [ 0, 0, -0.002194 ], [ 0, 0, -0.00012695 ], [ 0, 0, 0.00012695 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

pbe

true

10947a73769a3141d65561f96b3203d5_129_Sm2Se2F2

[ "N", "Ni", "Sn" ]

10

A2B2C

N2NiSn2

Ni2 Sn4 N4

3

[ 1, 1, 1 ]

3

[ [ 3.73337715, 0, 0 ], [ 3.6e-7, 6.35770089, 0 ], [ 0, 0, 19.08741219 ] ]

agm2000099063

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[ "Ni", "Ni", "Sn", "Sn", "Sn", "Sn", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

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-55.601311

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

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4.0369

pbe

true

35c2bed1d7e5a7cd250762c5e364e851_26_Ni2Sn4N4

[ "Ga", "Nd", "Pm" ]

11

A8B2C

Ga2Nd8Pm

Pm1 Nd8 Ga2

3

[ 1, 1, 1 ]

3

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agm003535786

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

[ "Pm", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.7272727272727273, 0.09090909090909091 ]

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-50.021278

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-0.000022

16.099688

pbe

true

e4d0d7cce0c3a15829948ac6c4b791e7_12_Pm1Nd8Ga2

[ "Ge", "Si", "Tc" ]

6

A4BC

GeSiTc4

Si1 Tc4 Ge1

3

[ 1, 1, 1 ]

3

[ [ 2.961527, -0.00056598, 0.00017271 ], [ 0.00056635, 2.961527, 0.00017271 ], [ -0.00027, -0.00026996, 9.51202695 ] ]

agm005893643

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

[ "Si", "Tc", "Tc", "Tc", "Tc", "Ge" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

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-53.074336

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

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0

2.990781

pbe

true

8626a069372a47cb31cc54912a41adac_123_Si1Tc4Ge1

[ "Hg", "K", "O" ]

8

A2BC

HgKO2

K2 Hg2 O4

3

[ 1, 1, 1 ]

3

[ [ 5.6071235, 0, 0 ], [ 0, 5.6071235, 0 ], [ 2.80356175, 2.80356175, 5.51495257 ] ]

agm002869673

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

[ "K", "K", "Hg", "Hg", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.5738981, 0, 0 ], [ 0, 0.5738981, 0 ], [ 0, 0, 0.8377288 ] ]

-26.314279

[ 0.003, 0.003, 0.133, 0.134, 0.359, 0.398, 0.333, 0.371 ]

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1.999986

4.876543

pbe

true

dc0fc1de6874045e93eb2e809babe209_122_K2Hg2O4

[ "H", "O", "Rb", "S" ]

28

A8B3C2D

HO8Rb3S2

H2 O16 Rb6 S4

4

[ 1, 1, 1 ]

3

[ [ 0, -5.98326386, 0 ], [ -7.58943753, -2.99163193, 1.65153876 ], [ -0.02967292, 0, -10.33989412 ] ]

mp-1219739

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

[ "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "H", "H", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2019-04-01 17:58:56

[ 0.07142857142857142, 0.5714285714285714, 0.21428571428571427, 0.14285714285714285 ]

[ [ 1.0745746, 0, -0.43504807 ], [ 0, 0.25538846, 0 ], [ -0.43504806, 0, 0.86503324 ] ]

-156.451399

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

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0

-0.199462

pbe

true

78c2fee8e28090ce157cedfddd1a6616_9_Rb6H2S4O16

[ "Ag", "C", "Sc", "Th" ]

5

A2BCD

AgCSc2Th

Th1 Sc2 Ag1 C1

4

[ 1, 1, 1 ]

3

[ [ 4.56243738, -2e-8, -1e-8 ], [ 1.4e-7, 4.56241777, -0.00001342 ], [ 8e-8, 0.00016392, 5.07888478 ] ]

agm004988984

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[{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}]

[ "Th", "Sc", "Sc", "Ag", "C" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.08076184, 0, 0 ], [ 0, -0.08076115, -0.0000036 ], [ 0, -0.0000036, -0.11902844 ] ]

-33.540335

[ 0, 0, 0, 0, 0 ]

[ [ 0, -3e-8, -0.00082942 ], [ 0, 7e-8, 0.00226604 ], [ 0, 7e-8, 0.00226604 ], [ 0, -1.2e-7, -0.00361808 ], [ 0, 0, -0.00008459 ] ]

-0.000009

5.160564

pbe

true

87449ea284004eb2b4cd87ae95e79613_123_Th1Sc2Ag1C1

[ "Ag", "Hg" ]

14

A5B2

Ag2Hg5

Ag4 Hg10

2

[ 1, 1, 1 ]

3

[ [ 8.45162592, 0, 0 ], [ -4.22581296, 7.31932275, 0 ], [ 0, 0, 19.69641812 ] ]

agm2000113893

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

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

2023-11-16 06:57:59

[ 0.2857142857142857, 0.7142857142857143 ]

[ [ 1.9853699, 0, 0 ], [ 0, 1.9853699, 0 ], [ 0, 0, -0.24045137 ] ]

-11.284889

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

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0

7.54198

pbe

true

87168bcd454ba789f47109ff0b33d5f0_157_Ag4Hg10

[ "Au", "Cd" ]

5

A4B

Au4Cd

Cd1 Au4

2

[ 1, 1, 1 ]

3

[ [ 5.11706442, 0, 0 ], [ 0, 5.11706442, 0 ], [ 0, 0, 5.11706442 ] ]

agm006183189

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

[ "Au", "Au", "Au", "Au", "Cd" ]

2023-11-16 06:57:59

[ 0.8, 0.2 ]

[ [ 5.859115, 0, 0 ], [ 0, 5.859115, 0 ], [ 0, 0, 5.859115 ] ]

-9.740406

[ 0, 0, 0, 0, 0 ]

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0

2.750253

pbe

true

769f03bfc967319ccacbf5b50b6f225a_221_Cd1Au4

[ "F", "K" ]

11

A8B3

F3K8

K8 F3

2

[ 1, 1, 1 ]

3

[ [ 8.35918348, 0, 0 ], [ -4.17959174, 7.23926525, 0 ], [ 0, 0, 18.28638642 ] ]

agm2000116535

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

[ "K", "K", "K", "K", "K", "K", "K", "K", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.2727272727272727, 0.7272727272727273 ]

[ [ 0.10257603, 0, 0 ], [ 0, 0.10257603, 0 ], [ 0, 0, -0.15293598 ] ]

-28.355929

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

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0.000253

4.596432

pbe

true

91d60ceecaf584ef23fdaafdcc279770_164_K8F3

[ "N", "Re", "Sn" ]

10

A3BC

N3ReSn

Re2 Sn2 N6

3

[ 1, 1, 1 ]

3

[ [ 3.28097499, 7e-8, 0 ], [ 0.00000344, 11.82109074, 0 ], [ 0, 0, 17.87803346 ] ]

agm2000099292

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

[ "Re", "Re", "Sn", "Sn", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.068731, 1e-8, 0 ], [ 1e-8, 0.02740109, 0 ], [ 0, 0, -0.27779636 ] ]

-75.410435

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

[ [ -0.00141385, 0.00155845, 0 ], [ 0.00141386, 0.00155845, 0 ], [ -0.0007756, -0.00704225, 0 ], [ 0.00077559, -0.00704225, 0 ], [ 0.00052873, 0.00276955, 0.00371437 ], [ -0.00052873, 0.00276955, -0.00371437 ], [ -0.00052873, 0.00276955, 0.00371437 ], [ 0.00052873, 0.00276955, -0.00371437 ], [ -0.00100508, -0.0000553, 0 ], [ 0.00100508, -0.0000553, 0 ] ]

-0

2.160394

pbe

true

d72ecbe699be78be2b1576d18c371601_26_Re2Sn2N6

[ "N", "Ti", "Zr" ]

8

A2BC

NTiZr2

Zr4 Ti2 N2

3

[ 1, 1, 1 ]

3

[ [ 4.0993189, 0, 0 ], [ 0, 6.65979171, 0.0027151 ], [ -2.04965945, -1.66557048, 5.00971238 ] ]

agm003636081

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

[ "Zr", "Zr", "Zr", "Zr", "Ti", "Ti", "N", "N" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.25242776, 0, 0 ], [ 0, 0.23550054, 0.08246205 ], [ 0, 0.08246273, 0.17207113 ] ]

-73.995568

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

[ [ -0.00028471, -0.00089529, 0.00033782 ], [ 0.00028471, 0.00089529, -0.00033782 ], [ 0.00028471, -0.00089529, 0.00033782 ], [ -0.00028471, 0.00089529, -0.00033782 ], [ 0.001382, 0, 0 ], [ -0.001382, 0, 0 ], [ -0.00092582, 0, 0 ], [ 0.00092582, 0, 0 ] ]

0

5.87528

pbe

true

8111c47faee80c0df3fd4bc3ac677c3b_71_Zr4Ti2N2

[ "Re", "Ru", "W" ]

4

A2BC

ReRuW2

Re1 Ru1 W2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.13679402, 3.13679402 ], [ 3.13679402, 0, 3.13679402 ], [ 3.13679402, 3.13679402, 0 ] ]

agm002728392

[ [ 3.13679402, 3.13679402, 3.13679402 ], [ 1.56839701, 1.56839701, 1.56839701 ], [ 4.70519103, 4.70519103, 4.70519103 ], [ 0, 0, 0 ] ]

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

[ "Re", "W", "W", "Ru" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 14.4262, 0, 0 ], [ 0, 14.4262, 0 ], [ 0, 0, 14.4262 ] ]

-46.736435

[ 0, 0, 0, 0 ]

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

0.000002

7.171211

pbe

true

0d6957d17b13e4b76d4c754262ce2d88_225_Re1Ru1W2

[ "Dy", "La", "Mg" ]

19

A15B2C2

Dy2La15Mg2

La15 Dy2 Mg2

3

[ 1, 1, 1 ]

3

[ [ 8.55203302, -0.4428501, 2.50544587 ], [ 1.75344582, 8.38205349, 2.50544591 ], [ -0.57484115, -0.44285014, 8.89292274 ] ]

agm005549782

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "Dy", "Dy", "Mg", "Mg" ]

2023-11-16 06:57:59

[ 0.10526315789473684, 0.7894736842105263, 0.10526315789473684 ]

[ [ 0.8358098, 0.0353796, 0.06562012 ], [ 0.0353796, 0.8171414, 0.05055285 ], [ 0.06562012, 0.05055285, 0.88364786 ] ]

-82.949051

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00608894, 0, 0.00426137 ], [ 0.00453564, -0.00588748, 0 ], [ 0.0015533, 0.00588748, -0.00426137 ], [ -0.00453564, 0.00588748, 0 ], [ -0.0015533, -0.00588748, 0.00426137 ], [ 0.00608894, 0, -0.00426137 ], [ 0.00009499, -0.00148143, 0.00013573 ], [ 0.00060978, 0.00046977, -0.00127655 ], [ -0.00140818, 0.00046977, 0.00013573 ], [ -0.00009499, 0.00148143, -0.00013573 ], [ -0.00060978, -0.00046977, 0.00127655 ], [ 0.00140818, -0.00046977, -0.00013573 ], [ 0.00195207, 0.00150385, 0.00278925 ], [ -0.00195207, -0.00150385, -0.00278925 ], [ 0.00560383, 0.00431712, 0.00800715 ], [ -0.00560383, -0.00431712, -0.00800715 ] ]

-0.000001

25.649168

pbe

true

5af535139eea9daa1e2d246b4c7bfda0_166_La15Dy2Mg2

[ "Er", "Mg", "Si" ]

6

ABC

ErMgSi

Er2 Mg2 Si2

3

[ 1, 1, 1 ]

3

[ [ 3.63001861, 0, 0 ], [ 0, 4.46947165, 0 ], [ -1.8150093, 0, 9.4689072 ] ]

agm001013008

[ [ 1.8150074918213153, 3.3521037375000002, 3.466794369070944 ], [ 0.000001818178684876326, 1.1173679125, 6.002112830929057 ], [ 1.8150093055322278, 1.1173679125, 1.007923697626464 ], [ 4.467771823719719e-9, 3.3521037375000002, 8.460983502373535 ], [ 1.8150074933531684, 3.3521037375000002, 6.36778990679184 ], [ 0.0000018166468314102437, 1.1173679125, 3.10111729320816 ] ]

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

[ "Er", "Er", "Mg", "Mg", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.3111399, 0, 0 ], [ 0, 0.21233846, 0 ], [ 0, 0, -0.1511858 ] ]

-24.67032

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

[ [ 0, 0, 0.00280188 ], [ 0, 0, -0.00280188 ], [ 0, 0, -0.00100363 ], [ 0, 0, 0.00100363 ], [ 0, 0, -0.00010789 ], [ 0, 0, 0.00010789 ] ]

0

3.872666

pbe

true

a099f81ae73003d656b9e5ac13523960_63_Er2Mg2Si2

[ "Ag", "N", "O", "Y" ]

5

A2BCD

Ag2NOY

Y1 Ag2 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 5.67397245, 0, 0 ], [ 0, 3.99807413, 0 ], [ 0, 0, 5.67397245 ] ]

agm001530502

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

[ "Y", "O", "Ag", "Ag", "N" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.5329746, 0, 0 ], [ 0, 2.0377688, 0 ], [ 0, 0, 0.5329746 ] ]

-19.258638

[ 0, 0, 0, 0, 0 ]

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

0.000085

4.472518

pbe

true

f6eb8e7a96cadb179f730e0becdb3b98_123_Y1Ag2N1O1

[ "Ga", "In", "Li" ]

16

A14BC

GaIn14Li

Li1 In14 Ga1

3

[ 1, 1, 1 ]

3

[ [ 7.04489783, -0.03225054, 0 ], [ -0.00230508, 7.04497052, 0 ], [ 0, 0, 8.47733169 ] ]

agm005772250

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

[ "Li", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Ga" ]

2023-11-16 06:57:59

[ 0.0625, 0.875, 0.0625 ]

[ [ -1.1735451, 0.0512876, 0 ], [ 0.0512876, -1.1739808, 0 ], [ 0, 0, 4.516467 ] ]

-43.334414

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.02275533, 0.02285225, 0.01482873 ], [ -0.02275533, 0.02285225, -0.01482873 ], [ 0.02275533, -0.02285225, 0.01482873 ], [ 0.02275533, -0.02285225, -0.01482873 ], [ -0.02294214, -0.02284483, 0.01134864 ], [ -0.02294214, -0.02284483, -0.01134864 ], [ 0.02294214, 0.02284483, 0.01134864 ], [ 0.02294214, 0.02284483, -0.01134864 ], [ 0, 0, 0 ] ]

0.000001

9.291186

pbe

true

d4119905de2e2c68bbca4721441a1497_123_Li1In14Ga1

[ "Ge", "I", "Nd" ]

10

A2B2C

Ge2INd2

Nd4 Ge4 I2

3

[ 1, 1, 1 ]

3

[ [ -2.02681866, 4.15603697, 8.74357316 ], [ 2.02681866, -4.15603697, 8.74357316 ], [ 2.02681866, 4.15603697, -8.74357316 ] ]

agm005943048

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

[ "Nd", "Nd", "Nd", "Nd", "Ge", "Ge", "Ge", "Ge", "I", "I" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 1.4184492, 0, 0 ], [ 0, 1.4355692, 0 ], [ 0, 0, 1.4707851 ] ]

-49.937933

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

[ [ 0, 0, 0.0013806 ], [ 0, 0, 0.0013806 ], [ 0, 0, -0.0013806 ], [ 0, 0, -0.0013806 ], [ 0.00001227, 0, 0.00638589 ], [ 0.00001227, 0, -0.00638589 ], [ -0.00001227, 0, -0.00638589 ], [ -0.00001227, 0, 0.00638589 ], [ 0.00358887, 0, 0 ], [ -0.00358887, 0, 0 ] ]

0

3.589815

pbe

true

7778b445553dc48a8a9acb38c0fbbbea_74_Nd4Ge4I2

[ "Hf", "Ho", "Se" ]

20

A6B3C

HfHo3Se6

Ho6 Hf2 Se12

3

[ 1, 1, 1 ]

3

[ [ 8.21418731, -0.01467299, -0.01500215 ], [ -0.19291515, 8.21193475, -0.01500214 ], [ -0.19291514, -0.19714778, 8.2095816 ] ]

agm003571990

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

[ "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Hf", "Hf", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.1, 0.3, 0.6 ]

[ [ 0.67224336, 0.00940324, 0.00961424 ], [ 0.0094033, 0.6726515, 0.00982512 ], [ 0.00961418, 0.00982518, 0.67308754 ] ]

-121.665872

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0.477874

10.900225

pbe

true

b215b88535f6564cd9c91b67f88e2b26_148_Ho6Hf2Se12

[ "Al", "I", "Si" ]

7

A4B2C

Al2ISi4

Al2 Si4 I1

3

[ 1, 1, 1 ]

3

[ [ 5.06426467, 0, 0 ], [ 0, 5.06426467, 0 ], [ 2.53213233, 2.53213233, 7.31877187 ] ]

agm001070531

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

[ "I", "Si", "Si", "Si", "Si", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]

[ [ 0.3512182, 0, 0 ], [ 0, 0.3512182, 0 ], [ 0, 0, 0.5017895 ] ]

-22.770493

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

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0

4.807679

pbe

true

e12b823c681162a13e2252cbd4ae7ac8_139_Al2Si4I1

[ "Al", "Te", "Tl" ]

5

A3BC

AlTe3Tl

Al1 Tl1 Te3

3

[ 1, 1, 1 ]

3

[ [ 5.43363317, 0, 0 ], [ 0, 5.43363317, 0 ], [ 0, 0, 5.43363317 ] ]

agm002393385

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

[ "Tl", "Te", "Te", "Te", "Al" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 2.1847618, 0, 0 ], [ 0, 2.1847618, 0 ], [ 0, 0, 2.1847618 ] ]

-15.706501

[ 0, 0, 0, 0, 0 ]

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-0

3.251319

pbe

true

f35548b77165218e935dca17171fa9c7_221_Al1Tl1Te3

[ "As", "C", "Ca", "Se" ]

5

A2BCD

As2CCaSe

Ca1 As2 C1 Se1

4

[ 1, 1, 1 ]

3

[ [ 5.48640162, 0, 0 ], [ 0, 5.48640162, 0 ], [ 0, 0, 5.29196674 ] ]

agm001676099

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

[ "C", "As", "As", "Ca", "Se" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.17576794, 0, 0 ], [ 0, 0.17576794, 0 ], [ 0, 0, -0.02669066 ] ]

-14.290481

[ -0.874, 0.156, 0.156, -0.006, -0.091 ]

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

-1.241506

5.943907

pbe

true

421cdd539f5c2e64de1b1fca8646a2f1_123_Ca1As2C1Se1