LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "B", "Mn", "Ni" ]

7

A5BC

BMnNi5

Mn1 Ni5 B1

3

[ 1, 1, 1 ]

3

[ [ 3.46789044, 0, 0 ], [ 0, 3.46788652, 0 ], [ 0, 0, 6.1231737 ] ]

agm005802793

[ [ 0, 0, 3.06158685 ], [ 0, 1.73394326, 4.919591655815339 ], [ 0, 1.73394326, 1.20358204418466 ], [ 1.73394522, 0, 4.91959777898904 ], [ 1.73394522, 0, 1.20357592101096 ], [ 1.73394522, 1.73394326, 3.06158685 ], [ 1.73394522, 1.73394326, 0 ] ]

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

[ "Mn", "Ni", "Ni", "Ni", "Ni", "Ni", "B" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.14285714285714285, 0.7142857142857143 ]

[ [ -11.632622, 0, 0 ], [ 0, -11.632595, 0 ], [ 0, 0, -11.402 ] ]

-45.70329

[ 3.077, 0.117, 0.117, 0.117, 0.117, 0.273, -0.038 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00025584 ], [ 0, 0, -0.00025584 ], [ 0, 0, 0.00025584 ], [ 0, 0, -0.00025584 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.740292

8.157002

pbe

true

1d3944929e7c4753130d48a7038367e3_123_Mn1Ni5B1

[ "Be", "Co", "Mo" ]

4

A2BC

BeCoMo2

Be1 Co1 Mo2

3

[ 1, 1, 1 ]

3

[ [ 0, 2.95368955, 2.95368955 ], [ 2.95368955, 0, 2.95368955 ], [ 2.95368955, 2.95368955, 0 ] ]

agm002645553

[ [ 0, 0, 0 ], [ 1.476844775, 1.476844775, 1.476844775 ], [ 4.430534325, 4.430534325, 4.430534325 ], [ 2.95368955, 2.95368955, 2.95368955 ] ]

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

[ "Be", "Mo", "Mo", "Co" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.8875211, 0, 0 ], [ 0, 1.8875211, 0 ], [ 0, 0, 1.8875211 ] ]

-31.60136

[ 0.069, 0.131, 0.131, 1.434 ]

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

1.86492

3.902431

pbe

true

04f228125e8c647d0bb4d0273d042a52_225_Be1Co1Mo2

[ "Eu", "Li", "N" ]

12

A3B2C

EuLi3N2

Li6 Eu2 N4

3

[ 1, 1, 1 ]

3

[ [ 5.48582701, 0.0002273, 0 ], [ -0.000146, 5.48599742, 0 ], [ 0, 0, 19.41261247 ] ]

agm2000065976

[ [ 4.116142541885525, 1.7283715971259788, 11.912636222467116 ], [ 4.114381107798543, 1.7156238216436783, 7.500024196685684 ], [ 1.3731559271631444, 4.47125687656133, 11.912636610719366 ], [ 1.3713945479388132, 4.45850893650138, 7.500024779064058 ], [ 4.120474560296982, 1.7253561786938971, 9.706451441341274 ], [ 1.377487945558541, 4.468242061588964, 9.706452217845774 ], [ 1.376327269868522, 1.724042909375997, 9.706370878999524 ], [ 4.119167829732632, 4.467155049938373, 9.70637107312565 ], [ 2.7449310855471487, 3.100218895692027, 10.936280819549712 ], [ 2.7429687626816874, 0.3458361629615487, 8.476073074452186 ], [ 0.0020907451263385, 0.3571063711189238, 10.936280625423588 ], [ -0.000018071460633099986, 3.0887209486480396, 8.476072880326061 ] ]

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Eu", "Eu", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ [ 0.17298776, 0.01546485, 0.00977471 ], [ 0.01546482, 0.17030632, -0.06468134 ], [ 0.0097747, -0.06468132, -0.3937804 ] ]

-67.099572

[ 0.002, 0.002, 0.002, 0.002, 0.023, 0.023, 6.353, 6.353, -0.21, -0.21, -0.21, -0.21 ]

[ [ 0.00016002, -0.00115696, -0.00001766 ], [ 0.00074605, 0.00158416, 0.00014271 ], [ 0.00016002, -0.00115696, -0.00001766 ], [ 0.00074605, 0.00158416, 0.00014271 ], [ 0.00160537, -0.00215433, -0.00070492 ], [ 0.00160537, -0.00215433, -0.00070492 ], [ 0.00178262, 0.00045133, -0.00213342 ], [ 0.00178262, 0.00045133, -0.00213342 ], [ -0.00124484, -0.00267692, 0.00054522 ], [ -0.00304921, 0.00395272, 0.00216807 ], [ -0.00124484, -0.00267692, 0.00054522 ], [ -0.00304921, 0.00395272, 0.00216807 ] ]

11.98258

12.931185

pbe

true

cecf97fbfb6c0205c925090aa719f8e2_5_Li6Eu2N4

[ "Cd", "Co", "Fe", "Hf" ]

5

A2BCD

CdCoFe2Hf

Hf1 Cd1 Fe2 Co1

4

[ 1, 1, 1 ]

3

[ [ 4.59905886, 0, 0 ], [ 0, 4.57185181, 0 ], [ 0, 0, 4.59905886 ] ]

agm001589429

[ [ 0, 2.285925905, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.29952943 ], [ 2.29952943, 0, 0 ], [ 2.29952943, 2.285925905, 2.29952943 ] ]

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

[ "Co", "Hf", "Fe", "Fe", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.5027731, 0, 0 ], [ 0, 5.362058, 0 ], [ 0, 0, 0.5027731 ] ]

-28.471085

[ 0.748, -0.42, 2.081, 2.176, -0.031 ]

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

4.458129

7.054781

pbe

true

375de31e25bdfae3986577db0e8edbda_123_Hf1Cd1Fe2Co1

[ "Cr", "O", "Si", "Tc" ]

5

A2BCD

CrOSiTc2

Cr1 Si1 Tc2 O1

4

[ 1, 1, 1 ]

3

[ [ 4.16381473, 0, 0 ], [ 0, 3.66878025, 0 ], [ 0, 0, 4.16381473 ] ]

agm001436981

[ [ 2.081907365, 1.834390125, 2.081907365 ], [ 0, 1.834390125, 0 ], [ 0, 0, 2.081907365 ], [ 2.081907365, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Cr", "Si", "Tc", "Tc", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.4975626, 0, 0 ], [ 0, 0.8813818, 0 ], [ 0, 0, 1.4975626 ] ]

-35.399464

[ 0, 0, 0, 0, 0 ]

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

0.000118

4.483001

pbe

true

a01fc4b24101f7698c8a2f9e45fb69a8_123_Cr1Si1Tc2O1

[ "Ni", "O", "Os", "Tl" ]

11

A6B2C2D

Ni2O6OsTl2

Tl2 Ni2 Os1 O6

4

[ 1, 1, 1 ]

3

[ [ 5.3390646, -0.0053414, 0.03687916 ], [ -2.6435143, 4.63869286, 0.03687916 ], [ -0.98072254, -1.68575308, 6.40064334 ] ]

agm004581399

[ [ 3.9842420710768516, 0.7828552867297666, 0.03687916 ], [ -1.288691771076851, 3.8504961732702334, 0.03687916 ], [ -0.46515192567192815, 2.2432298451288757, 3.23720083 ], [ 2.1799796856719285, 0.7043685348711246, 3.23720083 ], [ -0.49036127, -0.84287654, 3.20032167 ], [ 1.3657147704701866, 2.3475119423333672, 4.3120975090808304 ], [ -1.3383964909423849, 0.57780427265251, 4.254449726235112 ], [ 0.34911298952981357, 0.6000864376666328, 2.16230415091917 ], [ 1.1638064065906593, -0.8779052326571996, 4.254449726235112 ], [ 3.053224250942385, 2.3697941073474897, 2.2199519337648876 ], [ 0.5510213534093409, 3.8255036126571995, 2.2199519337648876 ] ]

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

[ "Tl", "Tl", "Ni", "Ni", "Os", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.5454545454545454, 0.09090909090909091, 0.18181818181818182 ]

[ [ 0.8434111, 0.04651847, -0.01540086 ], [ 0.04651847, 0.89630806, -0.02647237 ], [ -0.01540053, -0.0264718, 0.7204055 ] ]

-60.236072

[ 0.009, 0.009, 1.773, 1.773, 1.481, 0.111, 0.124, 0.111, 0.124, 0.124, 0.124 ]

[ [ -0.00326496, 0.00189946, 0 ], [ 0.00326496, -0.00189946, 0 ], [ 0.0029402, -0.00171052, 0 ], [ -0.0029402, 0.00171052, 0 ], [ 0, 0, 0 ], [ 0.00043516, 0.000748, 0.00218382 ], [ 0.00222651, 0.0025614, 0.00321606 ], [ -0.00043516, -0.000748, -0.00218382 ], [ 0.0011262, 0.00320153, 0.00321606 ], [ -0.00222651, -0.0025614, -0.00321606 ], [ -0.0011262, -0.00320153, -0.00321606 ] ]

6.032013

3.4829

pbe

true

d27b5d601d83e07d0dd5e2e37a08bc18_12_Tl2Ni2Os1O6

[ "Ag", "Ce", "In" ]

8

A2BC

AgCeIn2

Ce2 In4 Ag2

3

[ 1, 1, 1 ]

3

[ [ 5.11529901, 0, 0 ], [ 0, 5.11529901, 0 ], [ 0, 0, 7.53241893 ] ]

agm003617741

[ [ 0, 2.557649505, 1.7959753596319576 ], [ 2.557649505, 0, 5.736443570368043 ], [ 0, 0, 3.766209465 ], [ 2.557649505, 2.557649505, 3.766209465 ], [ 0, 2.557649505, 5.858654732457424 ], [ 2.557649505, 0, 1.6737641975425759 ], [ 0, 0, 0 ], [ 2.557649505, 2.557649505, 0 ] ]

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

[ "Ce", "Ce", "In", "In", "In", "In", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.3614616, 0, 0 ], [ 0, 3.3614616, 0 ], [ 0, 0, 3.6390674 ] ]

-30.504913

[ 0.768, 0.768, 0.018, 0.018, -0.001, -0.001, 0.005, 0.005 ]

[ [ 0, 0, -0.00498037 ], [ 0, 0, 0.00498037 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00233107 ], [ 0, 0, -0.00233107 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.824029

13.97366

pbe

true

79e2d08563ee05c0ec1535097171ebd2_129_Ce2In4Ag2

[ "Ga", "H", "Ru" ]

8

A5B2C

Ga2H5Ru

Ga2 H5 Ru1

3

[ 1, 1, 1 ]

3

[ [ 4.19004666, 0.49806934, 1.99457292 ], [ -0.00833633, 4.15513451, 2.13517281 ], [ 0.57488905, 0.8241411, 5.26420734 ] ]

agm005887740

[ [ 1.0471005248411633, 3.3361272433526423, 4.580420952313208 ], [ 3.3971803881175715, 1.7959555168896786, 4.7572524920377965 ], [ 3.8956610346063325, 2.107621147788784, 6.901701536315055 ], [ 1.6719332511240517, 1.5061030334115388, 3.008086729385014 ], [ 2.365222109673832, 3.883882522249393, 6.423065337945302 ], [ 0.8751649325072153, 4.174416707139843, 2.9587713105468563 ], [ 3.7477690013064078, 3.235976842895848, 3.66847440467511 ], [ 1.0938635360531133, 0.8316439836473852, 4.35710150784898 ] ]

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

[ "Ga", "Ga", "H", "H", "H", "H", "H", "Ru" ]

2023-11-16 06:57:59

[ 0.25, 0.625, 0.125 ]

[ [ 9.300437, 0.17096554, 0.506716 ], [ 0.17096612, 9.197732, 0.4004546 ], [ 0.5067157, 0.40045494, 9.145292 ] ]

-31.688464

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

[ [ -0.00108236, -0.00097903, -0.00204178 ], [ 0.00284358, 0.00104815, -0.00056076 ], [ 0.01043597, -0.00406392, -0.00720824 ], [ -0.00422138, -0.00766459, 0.01739449 ], [ -0.00965242, 0.00632862, 0.00118716 ], [ -0.00250158, -0.00195983, -0.00246471 ], [ 0.00227438, 0.00146725, 0.00212022 ], [ 0.00190381, 0.00582336, -0.00842637 ] ]

0

1.789259

pbe

true

a5d3a52a95d50f5e7a2d844f0af913c6_1_Ga2H5Ru1

[ "Ag", "Nd", "Pd", "Sn" ]

10

A4B3C2D

AgNd2Pd4Sn3

Nd2 Ag1 Sn3 Pd4

4

[ 1, 1, 1 ]

3

[ [ 4.47906405, 0, 0 ], [ 0, 4.47906405, 0 ], [ 0, 0, 11.10534777 ] ]

agm004525926

[ [ 2.239532025, 0, 2.8062232102047133 ], [ 0, 2.239532025, 8.299124559795287 ], [ 2.239532025, 2.239532025, 5.552673885 ], [ 0, 0, 5.552673885 ], [ 2.239532025, 0, 9.67434019762027 ], [ 0, 2.239532025, 1.4310075723797304 ], [ 2.239532025, 2.239532025, 0 ], [ 0, 0, 0 ], [ 2.239532025, 0, 7.094367792282455 ], [ 0, 2.239532025, 4.010979977717546 ] ]

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

[ "Nd", "Nd", "Ag", "Sn", "Sn", "Sn", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.4, 0.3 ]

[ [ 4.276071, 0, 0 ], [ 0, 4.276071, 0 ], [ 0, 0, 4.3572783 ] ]

-51.913129

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

[ [ 0, 0, -0.00296199 ], [ 0, 0, 0.00296199 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00736693 ], [ 0, 0, -0.00736693 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00375942 ], [ 0, 0, 0.00375942 ] ]

0

6.001474

pbe

true

d416ce090f8c538b7bc5a96137f85fb8_115_Nd2Ag1Sn3Pd4

[ "Al", "Cu", "O", "Pr" ]

11

A6B2C2D

AlCu2O6Pr2

Pr2 Al1 Cu2 O6

4

[ 1, 1, 1 ]

3

[ [ 5.74467556, 0, 0 ], [ 2.87233778, 4.97503497, 0 ], [ 2.87233778, 1.65834499, 4.92022857 ] ]

agm004570893

[ [ 8.61701334, 4.97503497, 3.1763212557086233 ], [ 2.87233778, 1.65834499, 1.7439073142913768 ], [ 0, 0, 0 ], [ 5.74467268766222, 3.3166883216550103, 3.7219169882450687 ], [ 5.74467843233778, 3.31669163834499, 1.1983115817549315 ], [ 7.365370954512184, 4.252398902021474, 1.2542662415375423 ], [ 4.123980222934573, 4.252398902021474, 1.2542662415375423 ], [ 5.7446755887233785, 1.4452721857074022, 1.2542662415375423 ], [ 5.744675531276623, 5.1881077742925985, 3.6659623284624576 ], [ 7.365370897065429, 2.380981057978526, 3.6659623284624576 ], [ 4.123980165487817, 2.380981057978526, 3.6659623284624576 ] ]

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

[ "Pr", "Pr", "Al", "Cu", "Cu", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.18181818181818182, 0.5454545454545454, 0.18181818181818182 ]

[ [ 0.2421018, 0, 0 ], [ 0, 0.2421018, 0 ], [ 0, 0, 0.24385619 ] ]

-74.004163

[ -0.014, -0.014, -0.002, 0.289, 0.289, 0.078, 0.078, 0.078, 0.078, 0.078, 0.078 ]

[ [ 0, 0, -0.00415418 ], [ 0, 0, 0.00415418 ], [ 0, 0, 0 ], [ 0, 0, -0.00352093 ], [ 0, 0, 0.00352093 ], [ 0.00096163, 0.0005552, -0.00112604 ], [ -0.00096163, 0.0005552, -0.00112604 ], [ 0, -0.00111039, -0.00112604 ], [ 0, 0.00111039, 0.00112604 ], [ 0.00096163, -0.0005552, 0.00112604 ], [ -0.00096163, -0.0005552, 0.00112604 ] ]

1.061492

6.743214

pbe

true

d9866e1b5ab4132b4a39f7f3a9da2699_166_Pr2Al1Cu2O6

[ "Au", "N", "Os", "P" ]

5

A2BCD

AuNOs2P

P1 Os2 Au1 N1

4

[ 1, 1, 1 ]

3

[ [ 4.61156697, 0, 0 ], [ 0, 3.37724215, 0 ], [ 0, 0, 4.61156697 ] ]

agm001564240

[ [ 0, 0, 2.305783485 ], [ 2.305783485, 0, 0 ], [ 0, 1.688621075, 0 ], [ 2.305783485, 1.688621075, 2.305783485 ], [ 0, 0, 0 ] ]

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

[ "Os", "Os", "N", "Au", "P" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.1438839, 0, 0 ], [ 0, 0.64797336, 0 ], [ 0, 0, 0.1438839 ] ]

-32.898835

[ 0, 0, 0, 0, 0 ]

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

0.000003

5.21554

pbe

true

1998999a3730d152ee8e023995b42fd0_123_P1Os2Au1N1

[ "Ce", "Cs", "Cu", "F" ]

20

A6B2CD

CeCs2CuF6

Cs4 Ce2 Cu2 F12

4

[ 1, 1, 1 ]

3

[ [ 7.10800374, 0, 0 ], [ 0, 7.11138158, 0 ], [ 0, 0, 8.48441673 ] ]

agm004937567

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

[ "Cs", "Cs", "Cs", "Cs", "Ce", "Ce", "Cu", "Cu", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.1, 0.6 ]

[ [ 1.1685691, 0, 0 ], [ 0, 1.3619773, 0 ], [ 0, 0, 1.0816071 ] ]

-103.295716

[ 0.001, 0.001, 0.001, 0.001, 0.963, 0.963, -0.001, -0.001, -0.003, -0.003, -0.003, -0.003, -0.006, -0.006, -0.006, -0.006, -0.006, -0.006, -0.006, -0.006 ]

[ [ 0, 0.00074689, 0.00426278 ], [ 0, -0.00074689, 0.00426278 ], [ 0, 0.00074689, -0.00426278 ], [ 0, -0.00074689, -0.00426278 ], [ 0, -0.00023404, 0 ], [ 0, 0.00023404, 0 ], [ 0, 0.04835636, 0 ], [ 0, -0.04835636, 0 ], [ 0, -0.00152166, 0.00260712 ], [ 0, -0.00152166, -0.00260712 ], [ 0, 0.00152166, -0.00260712 ], [ 0, 0.00152166, 0.00260712 ], [ -0.00372714, 0.00059715, 0 ], [ 0.00372714, 0.00059715, 0 ], [ -0.00373278, -0.00380397, 0 ], [ 0.00373278, -0.00380397, 0 ], [ -0.00373278, 0.00380397, 0 ], [ 0.00373278, 0.00380397, 0 ], [ 0.00372714, -0.00059715, 0 ], [ -0.00372714, -0.00059715, 0 ] ]

2.003276

1.681997

pbe

true

eb8737a3415498fb805f57c5cde3af7e_59_Cs4Ce2Cu2F12

[ "N", "Nd", "Sm", "Tl" ]

5

A2BCD

NNdSm2Tl

Nd1 Sm2 Tl1 N1

4

[ 1, 1, 1 ]

3

[ [ 5.0353548, 0, 0 ], [ 0, 4.9650198, 0 ], [ 0, 0, 4.9650198 ] ]

agm005013798

[ [ 2.5176774, 0, 0 ], [ 0, 0, 2.4825099 ], [ 0, 2.4825099, 0 ], [ 2.5176774, 2.4825099, 2.4825099 ], [ 0, 0, 0 ] ]

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

[ "Nd", "Sm", "Sm", "Tl", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.20511091, 0, 0 ], [ 0, 0.00601542, 0 ], [ 0, 0, 0.00601542 ] ]

-29.121216

[ 0, 0, 0, 0, 0 ]

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

-0.00001

2.413929

pbe

true

f93d4ab843a473477e3795b36e557d7a_123_Nd1Sm2Tl1N1

[ "Cr", "P", "S", "Sr" ]

5

A2BCD

CrPS2Sr

Sr1 Cr1 P1 S2

4

[ 1, 1, 1 ]

3

[ [ 5.49827687, 0, 0 ], [ 0, 5.49827687, 0 ], [ 0, 0, 5.58564504 ] ]

agm001776011

[ [ 0, 0, 0 ], [ 0, 2.749138435, 0 ], [ 2.749138435, 0, 0 ], [ 0, 0, 2.79282252 ], [ 2.749138435, 2.749138435, 2.79282252 ] ]

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

[ "Sr", "S", "S", "P", "Cr" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.82490104, 0, 0 ], [ 0, 0.82490104, 0 ], [ 0, 0, 0.8764329 ] ]

-20.594643

[ -0.021, -0.431, -0.431, -0.655, 4.245 ]

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

1.879434

6.829031

pbe

true

fa602fc0d9ee4c43aa36ea59ccf3870e_123_Sr1Cr1P1S2

[ "Fe", "Si", "Sr" ]

4

A2BC

Fe2SiSr

Sr1 Fe2 Si1

3

[ 1, 1, 1 ]

3

[ [ 3.1799208, 0, 0 ], [ 0, 3.1799208, 0 ], [ 0, 0, 6.7120394 ] ]

agm004291514

[ [ 0, 0, 0.581019569093326 ], [ 0, 0, 2.7750001309066743 ], [ 1.5899604, 1.5899604, 1.67800985 ], [ 1.5899604, 1.5899604, 5.03402955 ] ]

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

[ "Fe", "Fe", "Si", "Sr" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.8945127, 0, 0 ], [ 0, 3.8945127, 0 ], [ 0, 0, 3.9022162 ] ]

-22.984947

[ 1.905, 1.905, -0.084, -0.072 ]

[ [ 0, 0, 0.00395472 ], [ 0, 0, -0.00395472 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.465094

3.492083

pbe

true

9752b7a7d1fa7278fef4d2dc994db033_123_Sr1Fe2Si1

[ "Ge", "Ni" ]

8

AB

GeNi

Ni4 Ge4

2

[ 1, 1, 1 ]

3

[ [ 4.74279, 0, 0 ], [ 0, 4.74279, 0 ], [ 0, 0, 5.15695 ] ]

agm004460901

[ [ 3.8147682807, 0.9280217193000001, 0 ], [ 1.4433732807, 1.4433732807, 2.578475 ], [ 3.2994167193000004, 3.2994167193000004, 2.578475 ], [ 0.9280217193000001, 3.8147682807, 0 ], [ 3.3179136003000003, 3.3179136003000003, 0 ], [ 0.9465186003, 3.7962713997, 2.578475 ], [ 3.7962713997, 0.9465186003, 2.578475 ], [ 1.4248763997, 1.4248763997, 0 ] ]

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

[ "Ni", "Ni", "Ni", "Ni", "Ge", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ -5.306116, 0, 0 ], [ 0, -5.306116, 0 ], [ 0, 0, -6.020051 ] ]

-41.576695

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

[ [ 0.00117514, -0.00117514, 0 ], [ 0.00117514, 0.00117514, 0 ], [ -0.00117514, -0.00117514, 0 ], [ -0.00117514, 0.00117514, 0 ], [ 0.00166849, 0.00166849, 0 ], [ 0.00166849, -0.00166849, 0 ], [ -0.00166849, 0.00166849, 0 ], [ -0.00166849, -0.00166849, 0 ] ]

-0.000049

4.286391

pbe

true

b03c90092dd803a909a73087bce86ebd_136_Ni4Ge4

[ "Ca", "Ni", "Zn" ]

17

A9B6C2

Ca2Ni6Zn9

Ca2 Zn9 Ni6

3

[ 1, 1, 1 ]

3

[ [ 5.29682035, -1e-8, 0 ], [ -2.64841069, 4.58718094, 0 ], [ 0, 0, 11.65876021 ] ]

agm005656437

[ [ 0, 0, 7.847514528628655 ], [ 0, 0, 3.8112456813713456 ], [ 2.648410175, -5e-9, 9.763058741077833 ], [ -1.324205345, 2.29359047, 9.763058741077833 ], [ 1.32420483, 2.293590465, 9.763058741077833 ], [ 2.648410175, -5e-9, 1.895701468922167 ], [ -1.324205345, 2.29359047, 1.895701468922167 ], [ 1.32420483, 2.293590465, 1.895701468922167 ], [ 2.648410175, -5e-9, 5.829380105 ], [ -1.324205345, 2.29359047, 5.829380105 ], [ 1.32420483, 2.293590465, 5.829380105 ], [ -0.0000029917436801215998, 3.0581221523936497, 0 ], [ 2.64841265174368, 1.5290587776063498, 0 ], [ -0.0000029917436801215998, 3.0581221523936497, 7.807956821586534 ], [ 2.64841265174368, 1.5290587776063498, 7.807956821586534 ], [ 2.64841265174368, 1.5290587776063498, 3.850803388413467 ], [ -0.0000029917436801215998, 3.0581221523936497, 3.850803388413467 ] ]

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

[ "Ca", "Ca", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.11764705882352941, 0.35294117647058826, 0.5294117647058824 ]

[ [ -2.9350457, 3.4e-7, 0 ], [ 3.4e-7, -2.9350455, 0 ], [ 0, 0, -2.6184065 ] ]

-52.749796

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

[ [ 0, 0, 0.00111961 ], [ 0, 0, -0.00111961 ], [ 0, 0, 0.00183708 ], [ 0, 0, 0.00183708 ], [ 0, 0, 0.00183708 ], [ 0, 0, -0.00183708 ], [ 0, 0, -0.00183708 ], [ 0, 0, -0.00183708 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00320842 ], [ 0, 0, 0.00320842 ], [ 0, 0, -0.00320842 ], [ 0, 0, -0.00320842 ] ]

0.000001

7.675718

pbe

true

8819b6302f2cbd8f06bbd014dd097b79_191_Ca2Zn9Ni6

[ "As", "Au", "Cd", "La" ]

10

A2BCD

As2AuCdLa

La2 Cd2 As4 Au2

4

[ 1, 1, 1 ]

3

[ [ 4.44379352, 0, 0 ], [ -2.22189676, 8.35328658, -0.96431917 ], [ 0, -3.06234459, 7.08342593 ] ]

agm005007059

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

[ "La", "La", "Cd", "Cd", "As", "As", "As", "As", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.853304, 0, 0 ], [ 0, 2.853478, 0.0410758 ], [ 0, 0.04107587, 2.827107 ] ]

-43.917975

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

[ [ 0, 0.00272451, 0.00287037 ], [ 0, -0.00272451, -0.00287037 ], [ 0, -0.00344296, 0.00218998 ], [ 0, 0.00344296, -0.00218998 ], [ 0, 0.00300361, -0.00219709 ], [ 0, -0.00300361, 0.00219709 ], [ 0, -0.00198301, 0.00139107 ], [ 0, 0.00198301, -0.00139107 ], [ 0, -0.00396742, 0.00027913 ], [ 0, 0.00396742, -0.00027913 ] ]

-0

0.393179

pbe

true

facc245b693272e5d09f92ae13c17afd_12_La2Cd2As4Au2

[ "Er", "Ga", "In", "Mg" ]

4

ABCD

ErGaInMg

Er1 Mg1 In1 Ga1

4

[ 1, 1, 1 ]

3

[ [ 5.04570208, 0, 0 ], [ 2.52285104, 4.36970618, 0 ], [ 2.52285104, 1.45656873, 4.1197985 ] ]

agm001363628

[ [ 5.04570208, 2.9131374549999998, 2.05989925 ], [ 7.56855312, 4.3697061825, 3.089848875 ], [ 2.52285104, 1.4565687274999999, 1.029949625 ], [ 0, 0, 0 ] ]

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

[ "Mg", "In", "Ga", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.0178657, 0, 0 ], [ 0, 2.0178657, 0 ], [ 0, 0, 2.0178657 ] ]

-13.127151

[ 0, 0, 0, 0 ]

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

0

1.860837

pbe

true

c8d9e0d17b7ff9d614c40ef0e872f602_216_Er1Mg1In1Ga1

[ "Er", "Ho", "La", "Pr" ]

16

A4B2CD

ErHo4La2Pr

La4 Pr2 Ho8 Er2

4

[ 1, 1, 1 ]

3

[ [ 9.37378801, -0.02810308, -1.86666412 ], [ -0.03458265, 9.37237783, -1.86614596 ], [ -5.89760856, -5.90045366, 8.50763045 ] ]

agm004865643

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

[ "La", "La", "La", "La", "Pr", "Pr", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Er", "Er" ]

2023-11-16 06:57:59

[ 0.125, 0.5, 0.25, 0.125 ]

[ [ 0.8358133, -0.02995782, -0.01283356 ], [ -0.02995779, 0.80721664, -0.00074015 ], [ -0.01283357, -0.00074005, 0.79075694 ] ]

-68.694358

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[ [ 0.00006079, 0.00161805, -0.00068857 ], [ -0.00063909, -0.00092735, 0.00066994 ], [ 0.00131588, -0.00230408, -0.00057204 ], [ 0.00186132, -0.001669, 0.00113514 ], [ -0.00129364, -0.00197231, 0.00282195 ], [ 0.00092483, 0.00256292, -0.00307213 ], [ -0.00177798, -0.00156762, -0.00025943 ], [ -0.00031524, 0.00004119, 0.00289 ], [ -0.00032966, 0.00017962, -0.00082229 ], [ 0.00031195, 0.00103623, -0.00003031 ], [ 0.0028033, 0.00046718, -0.00062756 ], [ -0.00201432, -0.00138958, 0.00061186 ], [ 0.00100205, 0.0012969, 0.00024615 ], [ -0.00261309, 0.00036172, -0.00006698 ], [ 0.00040489, 0.00120914, -0.00130586 ], [ 0.00029801, 0.00105701, -0.00092988 ] ]

-0.0229

38.22423

pbe

true

4f381b88266e59c05195db2e81f88f38_74_La4Pr2Ho8Er2

[ "Li", "Mg", "Sn", "U" ]

7

A2B2C2D

Li2Mg2Sn2U

Li2 Mg2 U1 Sn2

4

[ 1, 1, 1 ]

3

[ [ 4.67220395, 0.00064468, -0.00233709 ], [ 2.33414948, 4.06016739, -0.00616348 ], [ 2.34294344, 1.35023241, 8.2473888 ] ]

agm002385936

[ [ 2.342193168967546, 1.3550282625076568, 4.889576035174165 ], [ 7.007103701032454, 4.056016217492343, 3.3493121948258344 ], [ 0, 0, 0 ], [ 7.014246709154807, 4.066862847981476, 6.434643307576676 ], [ 2.335050160845194, 1.344181632018525, 1.804244922423324 ], [ 4.669663096473592, 2.7002542474303373, 2.2745081037493367 ], [ 4.679633773526409, 2.710790232569663, 5.964380126250663 ] ]

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

[ "Mg", "Mg", "U", "Sn", "Sn", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.2857142857142857, 0.2857142857142857, 0.14285714285714285 ]

[ [ 2.3179932, 0.00427983, 0.14815162 ], [ 0.00427969, 2.577145, -0.01936773 ], [ 0.14815201, -0.01936827, 2.3165393 ] ]

-27.194293

[ 0.01, 0.01, 2.717, -0.031, -0.031, -0.001, -0.001 ]

[ [ -0.00682436, -0.00050526, -0.00481931 ], [ 0.00682436, 0.00050526, 0.00481931 ], [ 0, 0, 0 ], [ 0.00022223, 0.00129752, -0.00696663 ], [ -0.00022223, -0.00129752, 0.00696663 ], [ 0.00306854, 0.00043172, 0.0015715 ], [ -0.00306854, -0.00043172, -0.0015715 ] ]

3.160252

7.346161

pbe

true

c3f1c401770c98e51a5c9f6dda889f67_12_Li2Mg2U1Sn2

[ "Na", "O", "S", "Sb" ]

12

A8B2CD

Na2O8SSb

Na2 Sb1 S1 O8

4

[ 1, 1, 1 ]

3

[ [ 6.2995743, 0, 0 ], [ -3.14978715, 5.45559138, 0 ], [ 0, 0, 5.04701446 ] ]

agm004891118

[ [ 3.1497871814978713, 1.8185304418146955, 4.421450745562331 ], [ -3.149787150089215e-8, 3.637060938185305, 0.6255637144376688 ], [ 0, 0, 2.52350723 ], [ 0, 0, 0 ], [ 3.1497871499999994, 4.088376208105477, 4.016210157413671 ], [ 1.1840430706116436, 0.6836075859472616, 4.016210157413671 ], [ 5.115531229388356, 0.6836075859472616, 4.016210157413671 ], [ -4.842157642229947e-18, 1.3672151718945231, 1.0308043025863287 ], [ 1.9657440793883565, 4.771983794052739, 1.0308043025863287 ], [ -1.9657440793883563, 4.771983794052739, 1.0308043025863287 ], [ 3.1497871814978713, 1.8185304418146955, 1.8563849853346424 ], [ -3.149787150089215e-8, 3.637060938185305, 3.1906294746653576 ] ]

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

[ "Na", "Na", "Sb", "S", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]

[ [ 12.749951, 0, 0 ], [ 0, 12.749951, 0 ], [ 0, 0, 3.8008323 ] ]

-57.6487

[ -0.003, -0.003, -0.004, -0.004, 0.014, 0.014, 0.014, 0.014, 0.014, 0.014, 1.138, 1.138 ]

[ [ 0, 0, 0.00085486 ], [ 0, 0, -0.00085486 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00642414, -0.00334871 ], [ 0.00556347, 0.00321207, -0.00334871 ], [ -0.00556347, 0.00321207, -0.00334871 ], [ 0, 0.00642414, 0.00334871 ], [ -0.00556347, -0.00321207, 0.00334871 ], [ 0.00556347, -0.00321207, 0.00334871 ], [ 0, 0, 0.00010509 ], [ 0, 0, -0.00010509 ] ]

2.999999

6.69063

pbe

true

709d4b7f5a343aec41c56db0a991acef_164_Na2Sb1S1O8

[ "Ca", "Cd", "Y" ]

10

A2B2C

CaCd2Y2

Ca2 Y4 Cd4

3

[ 1, 1, 1 ]

3

[ [ 3.72639621, 0, -0.49846691 ], [ 0, 5.43074926, 0 ], [ -0.01235275, 9.9e-7, 14.04602558 ] ]

agm005855400

[ [ 3.1748696420873177, 4.073062646904397, 9.53268996336862 ], [ 0.5391738179126817, 1.3576876030956033, 4.01486870663138 ], [ 0.17519432389707731, 4.0730620383930365, 1.3014604792748437 ], [ 3.5388491361029226, 1.357688211606964, 12.246098190725156 ], [ 0.8672233448592398, 4.073062408793576, 6.463479506544953 ], [ 2.84682011514076, 1.3576878412064235, 7.084079163455048 ], [ 2.3890262582594635, 4.073062226383889, 3.672206485709787 ], [ 1.3250172017405364, 1.3576880236161115, 9.875352184290215 ], [ 1.6767056327975027, 4.073062843339583, 12.519769913784948 ], [ 2.0373378272024967, 1.3576874066604172, 1.0277887562150514 ] ]

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

[ "Ca", "Ca", "Y", "Y", "Y", "Y", "Cd", "Cd", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 2.6673117, 3e-8, 0.0140707 ], [ 3e-8, 2.6239324, 2e-7 ], [ 0.01407078, 2e-7, 2.7852156 ] ]

-36.221328

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

[ [ 0.00040329, 0, -0.00015483 ], [ -0.00040329, 0, 0.00015483 ], [ -0.00015754, 0, -0.00257612 ], [ 0.00015754, 0, 0.00257612 ], [ -0.00029132, 0, -0.00092073 ], [ 0.00029132, 0, 0.00092073 ], [ 0.00256326, 0, 0.00131041 ], [ -0.00256326, 0, -0.00131041 ], [ 0.00209639, 0, -0.00681155 ], [ -0.00209639, 0, 0.00681155 ] ]

0.000001

7.962207

pbe

true

bd853340b3575fac494d6836ccaaea20_63_Ca2Y4Cd4

[ "Ce", "Cr", "Ti" ]

4

A2BC

CeCrTi2

Ce1 Ti2 Cr1

3

[ 1, 1, 1 ]

3

[ [ 3.05230583, 0, 0 ], [ 0, 3.05230583, 0 ], [ 0, 0, 7.80641798 ] ]

agm001809792

[ [ 1.526152915, 1.526152915, 0 ], [ 1.526152915, 1.526152915, 3.90320899 ], [ 0, 0, 6.379696655224272 ], [ 0, 0, 1.4267213247757278 ] ]

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

[ "Cr", "Ce", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.95392, 0, 0 ], [ 0, 4.95392, 0 ], [ 0, 0, 5.407893 ] ]

-30.951524

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00648929 ], [ 0, 0, 0.00648929 ] ]

0.000533

7.48462

pbe

true

061cdfcd0288b05ade42369aa2ea542d_123_Ce1Ti2Cr1

[ "Cs", "F", "La" ]

7

A4B2C

Cs2F4La

Cs2 La1 F4

3

[ 1, 1, 1 ]

3

[ [ 4.69750473, 0, 0 ], [ 0, 4.69750473, 0 ], [ 2.34875237, 2.34875237, 11.16383482 ] ]

agm001079715

[ [ 4.697502361260709, 4.697502361260709, 7.816019457006124 ], [ 2.348754738739291, 2.348754738739291, 3.347815362993876 ], [ 4.697507103257687, 4.697507103257687, 2.2725049689568344 ], [ 2.3487499967423138, 2.3487499967423138, 8.891329851043166 ], [ 0, 2.348752365, 0 ], [ 2.348752365, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Cs", "Cs", "F", "F", "F", "F", "La" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ 1.1995729, 0, 0 ], [ 0, 1.1995729, 0 ], [ 0, 0, 3.2505646 ] ]

-35.798958

[ -0.001, -0.001, 0.001, 0.001, 0.001, 0.001, -0.119 ]

[ [ 0, 0, 0.00545978 ], [ 0, 0, -0.00545978 ], [ 0, 0, 0.00382058 ], [ 0, 0, -0.00382058 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.135182

1.676412

pbe

true

f686bb98992b886df4d16caf47cd1ffd_139_Cs2La1F4

[ "As", "Au", "Pm", "Pt" ]

10

A4B3C2D

As4AuPm2Pt3

Pm2 As4 Pt3 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.5354386, 0, 0 ], [ 0, 4.5354386, 0 ], [ 0, 0, 9.82003364 ] ]

agm004518623

[ [ 2.2677193, 0, 2.419382506358117 ], [ 0, 2.2677193, 7.400651133641883 ], [ 2.2677193, 2.2677193, 0 ], [ 0, 0, 0 ], [ 2.2677193, 0, 6.223960103510045 ], [ 0, 2.2677193, 3.5960735364899556 ], [ 0, 0, 4.91001682 ], [ 2.2677193, 0, 8.681293897475996 ], [ 0, 2.2677193, 1.1387397425240033 ], [ 2.2677193, 2.2677193, 4.91001682 ] ]

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

[ "Pm", "Pm", "As", "As", "As", "As", "Pt", "Pt", "Pt", "Au" ]

2023-11-16 06:57:59

[ 0.4, 0.1, 0.2, 0.3 ]

[ [ 1.9453961, 0, 0 ], [ 0, 1.9453961, 0 ], [ 0, 0, 1.8813258 ] ]

-57.288865

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

[ [ 0, 0, -0.00430678 ], [ 0, 0, 0.00430678 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00190794 ], [ 0, 0, -0.00190794 ], [ 0, 0, 0 ], [ 0, 0, 0.00142778 ], [ 0, 0, -0.00142778 ], [ 0, 0, 0 ] ]

-0.000001

3.083446

pbe

true

bcb35f979c8eff677928f6e432d9d938_115_Pm2As4Pt3Au1

[ "As", "Ce", "Pt", "Ru" ]

10

A4B3C2D

As4Ce2PtRu3

Ce2 As4 Ru3 Pt1

4

[ 1, 1, 1 ]

3

[ [ 4.28216324, 0, 0 ], [ 0, 4.28216324, 0 ], [ 0, 0, 9.9869732 ] ]

agm004515712

[ [ 2.14108162, 0, 2.418972442687764 ], [ 0, 2.14108162, 7.568000757312236 ], [ 2.14108162, 2.14108162, 0 ], [ 0, 0, 0 ], [ 2.14108162, 0, 6.412897450027036 ], [ 0, 2.14108162, 3.574075749972964 ], [ 0, 0, 4.9934866 ], [ 2.14108162, 0, 8.801240045649864 ], [ 0, 2.14108162, 1.185733154350136 ], [ 2.14108162, 2.14108162, 4.9934866 ] ]

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

[ "Ce", "Ce", "As", "As", "As", "As", "Ru", "Ru", "Ru", "Pt" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.1, 0.3 ]

[ [ 2.4233086, 0, 0 ], [ 0, 2.4233086, 0 ], [ 0, 0, 2.6846197 ] ]

-71.738638

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

[ [ 0, 0, -0.00337567 ], [ 0, 0, 0.00337567 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00016737 ], [ 0, 0, -0.00016737 ], [ 0, 0, 0 ], [ 0, 0, 0.00262711 ], [ 0, 0, -0.00262711 ], [ 0, 0, 0 ] ]

0.002358

8.496046

pbe

true

caa2d3ea3e7d5343ad36400d4bddcc2d_115_Ce2As4Ru3Pt1

[ "Ga", "Ni", "Tl" ]

8

A2BC

GaNi2Tl

Tl2 Ga2 Ni4

3

[ 1, 1, 1 ]

3

[ [ 4.27516612, 0, 0 ], [ 0, 4.27516612, 0 ], [ 2.13758306, 2.13758306, 8.21611068 ] ]

agm002867663

[ [ 2.6633398258146705, 1.06879153, 2.05402767 ], [ 1.6118262941853287, 3.2063745900000002, 2.05402767 ], [ 3.20637459, 3.749409354185328, 6.16208301 ], [ 5.343957649999999, 4.800922885814671, 6.16208301 ], [ 0, 0, 0 ], [ 4.27516612, 2.13758306, 4.10805534 ], [ 2.13758306, 2.13758306, 0 ], [ 2.13758306, 4.27516612, 4.10805534 ] ]

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

[ "Ni", "Ni", "Ni", "Ni", "Tl", "Tl", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -4.231159, 0, 0 ], [ 0, -4.231159, 0 ], [ 0, 0, -5.741611 ] ]

-31.417128

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

[ [ -0.00174871, 0, 0 ], [ 0.00174871, 0, 0 ], [ 0, 0.00174871, 0 ], [ 0, -0.00174871, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

9.757385

pbe

true

0ccc4247363f9de7a098243307f68b5b_122_Tl2Ga2Ni4

[ "B", "Cs", "P", "Y" ]

5

A2BCD

B2CsPY

Cs1 Y1 B2 P1

4

[ 1, 1, 1 ]

3

[ [ 4.70388298, 0, 0 ], [ 0, 5.41142452, 0 ], [ 0, 0, 4.70388298 ] ]

agm001448755

[ [ 0, 0, 0 ], [ 2.35194149, 2.70571226, 2.35194149 ], [ 0, 0, 2.35194149 ], [ 2.35194149, 0, 0 ], [ 0, 2.70571226, 0 ] ]

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

[ "Cs", "Y", "B", "B", "P" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ -1.8744159, 0, 0 ], [ 0, -1.102039, 0 ], [ 0, 0, -1.8744159 ] ]

-15.143525

[ 0.009, 0, 0.001, 0.023, -0.003 ]

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

0.046897

4.669379

pbe

true

dccff7adfe7cd531d79baa86c2282fce_123_Cs1Y1B2P1

[ "B", "Mo", "O" ]

5

A3BC

B3MoO

B3 Mo1 O1

3

[ 1, 1, 1 ]

3

[ [ 4.24962463, 0, 0 ], [ 0, 4.24962463, 0 ], [ 0, 0, 4.24962463 ] ]

agm002405780

[ [ 0, 0, 0 ], [ 0, 2.124812315, 0 ], [ 0, 0, 2.124812315 ], [ 2.124812315, 0, 0 ], [ 2.124812315, 2.124812315, 2.124812315 ] ]

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

[ "Mo", "B", "B", "B", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.8430477, 0, 0 ], [ 0, 0.8430477, 0 ], [ 0, 0, 0.8430477 ] ]

-21.037691

[ 1.464, 0.062, -0.001, 0.018, 1.281 ]

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

3.219162

2.347551

pbe

true

e9fd192a695cb50d20a9c63bd70ba127_221_B3Mo1O1

[ "Cl", "Rb", "Sm", "V" ]

18

A6BCD

Cl6RbSmV

Rb2 Sm2 V2 Cl12

4

[ 1, 1, 1 ]

3

[ [ 6.75584942, 0, 0 ], [ -3.37792471, 5.85073722, 0 ], [ 0, 0, 14.8766789 ] ]

agm005090278

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

[ "Rb", "Rb", "Sm", "Sm", "V", "V", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

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-85.056533

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6.000004

-0.000549

pbe

true

231eb282f3a58d979f20a171d2e24f7f_163_Rb2Sm2V2Cl12

[ "Li", "Mn", "O", "Si" ]

25

A14B5C4D2

Li2Mn5O14Si4

Li2 Mn5 O14 Si4

4

[ 1, 1, 1 ]

3

[ [ 7.656145, 0, 0 ], [ -3.253453, 7.423182, 0 ], [ -1.32975, -0.947205, 5.316555 ] ]

mp-796795

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

[ "Li", "Li", "Mn", "Mn", "Mn", "Mn", "Mn", "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2014-06-25 23:40:21

[ 0.08, 0.2, 0.56, 0.16 ]

[]

-140.764487

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[]

23.163

3.591226

pbe

true

ba43fcaa3241fb2d2f9d232388ce90c2_2_Li2Mn5Si4O14

[ "F", "Mg" ]

18

A2B

F2Mg

Mg6 F12

2

[ 1, 1, 1 ]

3

[ [ 7.79397218, -0.00001884, 0 ], [ 0.00009181, 7.79077567, 0 ], [ 0, 0, 17.07043254 ] ]

agm2000038968

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

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

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 0.64147663, 0.00037129, -0.01308131 ], [ 0.00037137, 0.63588965, 0.00105251 ], [ -0.0130813, 0.00105247, -0.94624865 ] ]

-89.87275

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0.218135

0

pbe

true

7d99eec427bd2f904c45961c68f8f095_7_Mg6F12

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

4

A2BC

AlNi2Tc

Al1 Tc1 Ni2

3

[ 1, 1, 1 ]

3

[ [ 8.35554331, -0.00047228, -0.00027742 ], [ 7.93019565, 2.63193867, -0.00027742 ], [ 7.93019565, 1.28136914, 2.29895506 ] ]

agm004062592

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

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

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -7.9990015, -0.08557913, -0.0502692 ], [ -0.08557913, -7.4831934, -0.00812255 ], [ -0.0502692, -0.00812255, -7.474137 ] ]

-26.142413

[ 0, 0, 0, 0 ]

[ [ -0.0032003, -0.00051711, -0.00030375 ], [ 0.0032003, 0.00051711, 0.00030375 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000002

4.777954

pbe

true

7a1407acc2d7601828cfbda448d776ef_166_Al1Tc1Ni2

[ "Ho", "Li", "Pb" ]

10

A5B4C

Ho4LiPb5

Li1 Ho4 Pb5

3

[ 1, 1, 1 ]

3

[ [ 6.31254961, 0, 0 ], [ 3.1562748, 6.76483686, 7.1e-7 ], [ 3.1562748, -7e-7, 6.76483686 ] ]

agm003660529

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

[ "Li", "Ho", "Ho", "Ho", "Ho", "Pb", "Pb", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.4, 0.1, 0.5 ]

[ [ 3.1534293, 0, 0 ], [ 0, 3.1769435, -1e-8 ], [ 0, 2e-8, 3.1769435 ] ]

-41.056373

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

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0

8.307595

pbe

true

bce7e84d0659c81264533c77aab4c0a6_79_Li1Ho4Pb5

[ "Au", "Nd", "Y" ]

12

A3B2C

Au3Nd2Y

Nd4 Y2 Au6

3

[ 1, 1, 1 ]

3

[ [ 3.65835858, 0, 0 ], [ 0, 5.20383636, 0 ], [ 0, 0, 15.72971003 ] ]

agm005709446

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

[ "Nd", "Nd", "Nd", "Nd", "Y", "Y", "Au", "Au", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 2.5429344, 0, 0 ], [ 0, 2.069271, 0 ], [ 0, 0, 2.3427105 ] ]

-61.152684

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0.000001

8.34599

pbe

true

779dfa5df73a0a8cb6b8e3842a5321e4_59_Nd4Y2Au6

[ "Au", "Pd", "U" ]

11

A8B2C

Au2Pd8U

U1 Pd8 Au2

3

[ 1, 1, 1 ]

3

[ [ 5.31022519, 0.39787824, 0.34031424 ], [ 1.15207488, 6.90000043, 2.35793884 ], [ 1.15207488, 3.3990511, 6.45107225 ] ]

agm003516148

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

[ "U", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.7272727272727273, 0.09090909090909091 ]

[ [ 6.349426, 0.18043299, 0.1543284 ], [ 0.18043289, 6.844547, 0.21915957 ], [ 0.15432832, 0.21915957, 6.7757688 ] ]

-61.206512

[ 1.185, -0.053, -0.053, -0.013, -0.013, -0.053, -0.053, -0.033, -0.033, -0.002, -0.002 ]

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0.955213

10.660082

pbe

true

9997029156d7b6106cc1a65b4eb1ddae_12_U1Pd8Au2

[ "Ba", "Ge", "Sm" ]

6

ABC

BaGeSm

Ba2 Sm2 Ge2

3

[ 1, 1, 1 ]

3

[ [ 5.51180395, 0, 0 ], [ -2.75590197, 2.75540312, 0 ], [ 0, 0, 13.81947825 ] ]

agm001001569

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

[ "Ge", "Ge", "Sm", "Sm", "Ba", "Ba" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.710519, 0, 0 ], [ 0, 0.7835586, 0 ], [ 0, 0, 0.931208 ] ]

-24.251943

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

[ [ 0, 0.00331578, 0 ], [ 0, -0.00186875, 0 ], [ 0, -0.00202972, 0.00408155 ], [ 0, -0.00202972, -0.00408155 ], [ 0, 0.00130621, -0.00443657 ], [ 0, 0.00130621, 0.00443657 ] ]

0.000077

6.334906

pbe

true

e8f143cbfe8734e9f2ddba5cb1eb29f2_38_Ba2Sm2Ge2

[ "La", "Sb", "Sm" ]

3

ABC

LaSbSm

La1 Sm1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 4.19539263, 0, 0 ], [ 0, 4.19539263, 0 ], [ -2.09769632, -2.09769632, 5.14510361 ] ]

agm001849613

[ [ -2.3749575620267693e-8, -2.3749575620267693e-8, 2.853075768027261 ], [ 2.0976963136403852, 2.0976963136403852, 1.3990713915295965 ], [ 2.0976963316092, 2.0976963316092, 4.494518687235922 ] ]

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

[ "Sb", "Sm", "La" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.2667828, 0, 0 ], [ 0, 1.2667828, 0 ], [ 0, 0, 1.085092 ] ]

-15.875529

[ 0, 0, 0 ]

[ [ 0, 0, -0.00056079 ], [ 0, 0, 0.00401688 ], [ 0, 0, -0.0034561 ] ]

0.000001

3.243136

pbe

true

cb967633f2fbe9513115148712322877_107_La1Sm1Sb1

[ "Cl", "Se", "Ti", "W" ]

5

A2BCD

Cl2SeTiW

Ti1 W1 Se1 Cl2

4

[ 1, 1, 1 ]

3

[ [ 4.62399546, 0, 0 ], [ 0, 5.34895256, 0 ], [ 0, 0, 4.62399546 ] ]

agm001597959

[ [ 0, 0, 2.31199773 ], [ 2.31199773, 0, 0 ], [ 0, 2.67447628, 0 ], [ 0, 0, 0 ], [ 2.31199773, 2.67447628, 2.31199773 ] ]

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

[ "Cl", "Cl", "Se", "W", "Ti" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.01871402, 0, 0 ], [ 0, 0.95222116, 0 ], [ 0, 0, 0.01871402 ] ]

-25.435924

[ 0.003, -0.001, -0.001, -0.033, 0.038 ]

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

0.050501

7.246944

pbe

true

32c7d581d48285fcfa9f473d9013a7dd_123_Ti1W1Se1Cl2

[ "Na", "O", "Zr" ]

4

A2BC

NaO2Zr

Na1 Zr1 O2

3

[ 1, 1, 1 ]

3

[ [ 0, 2.79681297, 2.79681297 ], [ 2.79681297, 0, 2.79681297 ], [ 2.79681297, 2.79681297, 0 ] ]

agm002718619

[ [ 0, 0, 0 ], [ 1.398406485, 1.398406485, 1.398406485 ], [ 4.195219455, 4.195219455, 4.195219455 ], [ 2.79681297, 2.79681297, 2.79681297 ] ]

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

[ "Na", "O", "O", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -0.237731, 0, 0 ], [ 0, -0.237731, 0 ], [ 0, 0, -0.237731 ] ]

-26.812854

[ 0.024, -0.013, -0.013, 0.78 ]

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

0.999998

5.418221

pbe

true

dbb43ec53e01bfd191b629f3e6a3a0e0_225_Na1Zr1O2

[ "Al", "Li", "Nb", "Os" ]

4

ABCD

AlLiNbOs

Li1 Nb1 Al1 Os1

4

[ 1, 1, 1 ]

3

[ [ 4.37460802, 0, 0 ], [ 2.18730401, 3.78852168, 0 ], [ 2.18730401, 1.26284056, 3.57185249 ] ]

agm001380157

[ [ 6.56191203, 3.7885216799999997, 2.6788893675 ], [ 4.37460802, 2.52568112, 1.785926245 ], [ 2.18730401, 1.26284056, 0.8929631225 ], [ 0, 0, 0 ] ]

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

[ "Nb", "Os", "Al", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.911635, 0, 0 ], [ 0, 2.911635, 0 ], [ 0, 0, 2.911635 ] ]

-28.419586

[ 0, 0, 0, 0 ]

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

-0.000048

4.491926

pbe

true

d1943de508e2f553825ae99777ee93d0_216_Li1Nb1Al1Os1

[ "Fe", "Se", "Sn", "Te" ]

5

A2BCD

FeSe2SnTe

Fe1 Sn1 Te1 Se2

4

[ 1, 1, 1 ]

3

[ [ 4.69429123, 0, 0 ], [ 0, 4.69429123, 0 ], [ 0, 0, 5.5514794 ] ]

agm001423600

[ [ 0, 0, 2.7757397 ], [ 2.347145615, 2.347145615, 2.7757397 ], [ 0, 2.347145615, 0 ], [ 2.347145615, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Te", "Sn", "Se", "Se", "Fe" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ -28.223942, 0, 0 ], [ 0, -28.223942, 0 ], [ 0, 0, 0.982706 ] ]

-21.606507

[ 0, 0, 0.002, 0.002, -0.001 ]

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

0.002655

10.34642

pbe

true

eb662807b9562ccc2afd7b5e4735d261_123_Fe1Sn1Te1Se2

[ "Gd", "Li", "Rh", "Sr" ]

4

ABCD

GdLiRhSr

Sr1 Li1 Gd1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 5.12467872, 0, 0 ], [ 2.56233936, 4.43810196, 0 ], [ 2.56233936, 1.47936732, 4.18428265 ] ]

agm001380860

[ [ 2.56233936, 1.47936732, 1.0460706625 ], [ 7.6870180800000005, 4.43810196, 3.1382119875 ], [ 5.12467872, 2.95873464, 2.092141325 ], [ 0, 0, 0 ] ]

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

[ "Sr", "Gd", "Rh", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.1379592, 0, 0 ], [ 0, 3.1379592, 0 ], [ 0, 0, 3.1379592 ] ]

-25.866971

[ 0.004, 7.07, -0.082, 0.003 ]

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

7.146428

3.876422

pbe

true

57b7ccd6eeb89503b39f0c9b64d4c3b3_216_Sr1Li1Gd1Rh1

[ "Hg", "La", "Li", "Pr" ]

6

A2B2CD

Hg2LaLi2Pr

Li2 La1 Pr1 Hg2

4

[ 1, 1, 1 ]

3

[ [ 5.01402005, 0, 0 ], [ -2.50701003, 4.34226874, 0 ], [ 0, 0, 6.86023304 ] ]

agm004745848

[ [ -2.840343360040982e-8, 2.8948458411408957, 5.070870292499483 ], [ 2.5070100484034334, 1.447422898859104, 1.7893627475005174 ], [ 0, 0, 0 ], [ 0, 0, 3.43011652 ], [ -2.840343360040982e-8, 2.8948458411408957, 1.7731979803883657 ], [ 2.5070100484034334, 1.447422898859104, 5.087035059611634 ] ]

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

[ "Li", "Li", "La", "Pr", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 2.359282, 0, 0 ], [ 0, 2.359282, 0 ], [ 0, 0, 2.4335525 ] ]

-16.220694

[ 0, 0, 0.064, 0.068, 0.002, 0.002 ]

[ [ 0, 0, -0.00497431 ], [ 0, 0, 0.00497431 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00535666 ], [ 0, 0, -0.00535666 ] ]

0.249455

4.708691

pbe

true

e253e7678b99923359bf54f8f529230c_164_Li2La1Pr1Hg2

[ "Mg", "Ru", "Th", "Tl" ]

10

A2BCD

MgRuTh2Tl

Th4 Mg2 Tl2 Ru2

4

[ 1, 1, 1 ]

3

[ [ 4.00236817, 0, 0 ], [ 0, 8.4307735, 0.45468486 ], [ 0, -3.01488264, 7.74526707 ] ]

agm005001309

[ [ 3.0017761274999994, 5.725410700953359, 5.5247017257784785 ], [ 3.0017761274999994, 6.112661321117564, 0.4027220756830116 ], [ 1.0005920425, -0.30951984095335755, 2.675250204221521 ], [ 1.0005920425, -0.6967704611175624, 7.797229854316988 ], [ 1.0005920425, 2.8758021477110547, 5.2776713718873545 ], [ 3.0017761274999994, 2.5400887122889464, 2.9222805581126448 ], [ 1.0005920425, 4.751879425007588, 2.7486288741202713 ], [ 3.0017761274999994, 0.6640114349924126, 5.451323055879729 ], [ 1.0005920425, 4.794769847427339, 7.23365644429319 ], [ 3.0017761274999994, 0.6211210125726621, 0.9662954857068096 ] ]

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

[ "Th", "Th", "Th", "Th", "Mg", "Mg", "Tl", "Tl", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 2.2638867, 0, 0 ], [ 0, 2.540362, -0.13020103 ], [ 0, -0.13020103, 2.410871 ] ]

-59.25622

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

[ [ 0, 0.00144525, 0.00288502 ], [ 0, -0.00015604, 0.00218103 ], [ 0, -0.00144525, -0.00288502 ], [ 0, 0.00015604, -0.00218103 ], [ 0, -0.00835282, -0.0055837 ], [ 0, 0.00835282, 0.0055837 ], [ 0, 0.00059238, 0.0008345 ], [ 0, -0.00059238, -0.0008345 ], [ 0, 0.00407068, 0.00533805 ], [ 0, -0.00407068, -0.00533805 ] ]

-0.000003

6.95701

pbe

true

f84ffa28eebc5b0ba251497d2282fe77_11_Th4Mg2Tl2Ru2

[ "Au", "Be", "Pt", "Th" ]

18

A12B3C2D

AuBe3Pt12Th2

Th2 Be3 Pt12 Au1

4

[ 1, 1, 1 ]

3

[ [ 7.61430348, -0.22283661, -0.15805586 ], [ 3.56657532, 6.73103366, -0.15805586 ], [ 3.56657532, 2.07604209, 6.40482983 ] ]

agm004495630

[ [ 9.00352101068695, 5.240794568937521, 3.7172450909469337 ], [ 5.74393310931305, 3.3434445710624785, 2.371473019053066 ], [ 3.80715174, -0.111418305, -0.07902793 ], [ 1.78328766, 3.36551683, -0.07902793 ], [ 1.78328766, 1.038021045, 3.202414915 ], [ 7.158498436227323, 4.166838694217705, 5.623177950591367 ], [ 11.063574153363842, 6.43991603537122, 2.280628066026048 ], [ 9.186619047793949, 7.505919468035254, 5.323876356473763 ], [ 9.34774325763831, 2.9234725169230757, 2.0735908878216236 ], [ 11.063574153363842, 4.281369352311283, 5.323876356473763 ], [ 7.1584984362273225, 6.684526588637547, 2.0735908878216236 ], [ 7.588955683772678, 4.417400445782295, 0.4655401594086337 ], [ 3.683879966636159, 2.1443231046287794, 3.808090043973952 ], [ 5.56083507220605, 1.0783196719647457, 0.7648417535262365 ], [ 5.39971086236169, 5.660766623076923, 4.015127222178376 ], [ 3.683879966636159, 4.302869787688716, 0.7648417535262365 ], [ 7.588955683772678, 1.899712551362453, 4.015127222178376 ], [ 0, 0, 0 ] ]

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

[ "Th", "Th", "Be", "Be", "Be", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Au" ]

2023-11-16 06:57:59

[ 0.05555555555555555, 0.16666666666666666, 0.6666666666666666, 0.1111111111111111 ]

[ [ 0.886571, -0.00610319, -0.00432893 ], [ -0.00610319, 0.89350355, -0.0025198 ], [ -0.00432893, -0.0025198, 0.8952688 ] ]

-110.05907

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

[ [ 0.00279062, 0.00162437, 0.00115215 ], [ -0.00279062, -0.00162437, -0.00115215 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00033714, -0.00019624, -0.00089718 ], [ 0.001895, 0.00110305, -0.0005684 ], [ 0.00078648, 0.00173263, 0.00122894 ], [ -0.00095918, 0.00015705, 0.00011139 ], [ 0.001895, -0.00017178, 0.00122894 ], [ -0.00033714, -0.00091161, 0.00011139 ], [ 0.00033714, 0.00019624, 0.00089718 ], [ -0.001895, -0.00110305, 0.0005684 ], [ -0.00078648, -0.00173263, -0.00122894 ], [ 0.00095918, -0.00015705, -0.00011139 ], [ -0.001895, 0.00017178, -0.00122894 ], [ 0.00033714, 0.00091161, -0.00011139 ], [ 0, 0, 0 ] ]

0.000005

6.699738

pbe

true

30db230d1de10de428f266de9d4a317a_166_Th2Be3Pt12Au1

[ "Au", "Cl", "Cs", "H" ]

16

A8B4C3D

Au3Cl4Cs8H

Cs8 H1 Au3 Cl4

4

[ 1, 1, 1 ]

3

[ [ 10.09755487, 0, 0 ], [ 0, 10.15783816, 0.03798624 ], [ -5.04877744, -5.04419557, 7.14557176 ] ]

agm004726225

[ [ 2.4357815627428363, 7.6155713109804966, 0.0884859103883232 ], [ -2.460452113906886e-9, 5.1823517725366575, 3.544929758771083 ], [ -2.452151339188475e-9, -0.07893864596843775, 3.5133605346654835 ], [ 7.661773307173408, 7.6155713109804966, 0.0884859103883232 ], [ -2.612995877173408, -2.5019287209804966, 7.095072089611677 ], [ 5.048777432452151, 5.192581235968437, 3.6701974653345166 ], [ 5.048777432460452, -0.06870918253665655, 3.6386282412289166 ], [ 2.6129958672571636, -2.5019287209804966, 7.095072089611677 ], [ 0, 5.07891908, 0.01899312 ], [ 5.048777435, 5.07891908, 0.01899312 ], [ 2.5243887149999997, 2.556821295, 3.5917790000000003 ], [ -2.52438872, 2.556821295, 3.5917790000000003 ], [ 5.048777435, 0, 0 ], [ 2.5243887149999997, -2.522097785, 3.57278588 ], [ 0, 0, 0 ], [ -2.52438872, -2.522097785, 3.57278588 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "Cs", "H", "Au", "Au", "Au", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.1875, 0.25, 0.5, 0.0625 ]

[ [ 0.41569248, 0, 0 ], [ 0, 0.32608438, -0.06098017 ], [ 0, -0.06098019, 0.30585498 ] ]

-45.174473

[ 0, 0, 0, 0, 0, 0, 0, 0, 0.021, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0.00417512, 0.00100155, -0.00098187 ], [ 0, -0.00304264, 0.00210588 ], [ 0, 0.00075208, 0.00300849 ], [ -0.00417512, 0.00100155, -0.00098187 ], [ 0.00417512, -0.00100155, 0.00098187 ], [ 0, -0.00075208, -0.00300849 ], [ 0, 0.00304264, -0.00210588 ], [ -0.00417512, -0.00100155, 0.00098187 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.066188

0

pbe

true

5deb83fd56891baf1beefcb9d2821bcd_166_Cs8H1Au3Cl4

[ "B", "C", "Ce", "Zn" ]

6

A2B2CD

B2CCeZn2

Ce1 Zn2 B2 C1

4

[ 1, 1, 1 ]

3

[ [ 3.69250485, -0.0008518, -0.00101352 ], [ -0.0008518, 3.69250485, -0.00101352 ], [ -1.84728853, -1.84728853, 5.61808357 ] ]

agm002136871

[ [ -0.0012939629652815032, 1.8456584829652813, 2.808028265 ], [ 1.8456584829652813, -0.0012939629652813922, 2.808028265 ], [ 0.0024750123756670907, 0.0024750123756670907, 4.149724708386343 ], [ 1.8418895076243331, 1.8418895076243331, 1.4663318216136563 ], [ 1.845826525, 1.845826525, -0.00101352 ], [ 0, 0, 0 ] ]

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

[ "Zn", "Zn", "B", "B", "C", "Ce" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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3

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[ "P", "Ge", "Hg" ]

2023-11-16 06:57:59

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Sc1 Hg1 W2

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3

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[ "Hg", "Sc", "W", "W" ]

2023-11-16 06:57:59

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3

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[ "P", "P", "P", "P", "Ir", "Ir", "S", "S" ]

2023-11-16 06:57:59

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2023-11-16 06:57:59

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-39.751467

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0

4.6675

pbe

true

d7b35cd9390d4835a129c0bda47653dd_2_Li6Tb2Pb4

[ "Lu", "Na", "O" ]

12

A3B2C

LuNa2O3

Na4 Lu2 O6

3

[ 1, 1, 1 ]

3

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agm002228624

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[ "Na", "Na", "Na", "Na", "Lu", "Lu", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

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2.000001

6.687924

pbe

true

cb4fe7c86acf56ea55614cee6aef427e_12_Na4Lu2O6

[ "Pa", "Pt", "Sm" ]

4

A2BC

PaPt2Sm

Sm1 Pa1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 4.78780254, 0, 0 ], [ 2.39390127, 4.14635863, 0 ], [ 2.39390127, 1.38211954, 4.70285719 ] ]

agm001932037

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

[ "Pa", "Sm", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

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0.002795

5.186608

pbe

true

f80f0c781221b3195b9fd493678653c8_166_Sm1Pa1Pt2

[ "Ce", "Co", "Ge" ]

48

A2BC

CeCoGe2

Ce12 Co12 Ge24

3

[ 1, 1, 1 ]

3

[ [ 8.19062763, 0, 0 ], [ 0, 9.59610806, 0 ], [ 0, 0, 10.87068878 ] ]

agm002144373

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

[ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 5.2779446, 0, 0 ], [ 0, 5.245601, 0 ], [ 0, 0, 5.2717223 ] ]

-290.610624

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2.909884

47.428284

pbe

true

8011a8fe0c7f3cd05a9b7834295f462c_55_Ce12Co12Ge24

[ "Co", "Ga", "Zn" ]

7

A4B2C

Co4Ga2Zn

Zn1 Ga2 Co4

3

[ 1, 1, 1 ]

3

[ [ 3.80820547, 0, 1.18977059 ], [ 1.71824663, 3.39853679, 1.18977059 ], [ -0.06384527, -0.03926173, 6.89387017 ] ]

agm006011474

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

[ "Zn", "Co", "Co", "Co", "Co", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

[ [ 5.372896, -0.00346661, 0.0180409 ], [ -0.00346661, 5.376399, 0.01109474 ], [ 0.0180409, 0.01109474, 5.320785 ] ]

-35.203595

[ -0.021, 1.101, 1.101, 0.245, 0.245, -0.052, -0.052 ]

[ [ 0, 0, 0 ], [ -0.00008409, -0.00005171, 0.00026916 ], [ 0.00008409, 0.00005171, -0.00026916 ], [ -0.00092946, -0.00057158, 0.00297502 ], [ 0.00092946, 0.00057158, -0.00297502 ], [ -0.00167576, -0.00103052, 0.00536375 ], [ 0.00167576, 0.00103052, -0.00536375 ] ]

2.519262

9.862942

pbe

true

4c98e1fa97683e8df5e1e2bd70433baa_166_Zn1Ga2Co4

[ "Ge", "Sc", "Zr" ]

4

A2BC

GeScZr2

Zr2 Sc1 Ge1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.43700374, 3.43700374 ], [ 3.43700374, 0, 3.43700374 ], [ 3.43700374, 3.43700374, 0 ] ]

agm002734156

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

[ "Sc", "Ge", "Zr", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.9190843, 0, 0 ], [ 0, 3.9190843, 0 ], [ 0, 0, 3.9190843 ] ]

-28.623985

[ 0.406, -0.019, 0.161, 0.161 ]

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

0.955549

4.059964

pbe

true

0e42537da5ad84cb3dacda790154b997_225_Zr2Sc1Ge1

[ "Eu", "Ir", "Lu" ]

4

A2BC

EuIrLu2

Eu1 Lu2 Ir1

3

[ 1, 1, 1 ]

3

[ [ 3.43621843, 0, 0 ], [ 0, 3.43621843, 0 ], [ 0, 0, 9.14653903 ] ]

agm001143757

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

[ "Eu", "Ir", "Lu", "Lu" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.0835288, 0, 0 ], [ 0, 2.0835288, 0 ], [ 0, 0, 2.1856618 ] ]

-30.081702

[ 7.001, 0.011, 0.081, 0.081 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00017529 ], [ 0, 0, -0.00017529 ] ]

7.775745

3.312001

pbe

true

14bd4536882a18b301a43796bdc4106d_123_Eu1Lu2Ir1

[ "Lu", "Ni", "Pm", "Rh" ]

4

ABCD

LuNiPmRh

Pm1 Lu1 Ni1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 4.84022926, 0, 0 ], [ 2.42011463, 4.1917615, 0 ], [ 2.42011463, 1.39725383, 3.95203064 ] ]

agm001358822

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

[ "Ni", "Lu", "Rh", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.3575736, 0, 0 ], [ 0, -1.3575736, 0 ], [ 0, 0, -1.3575736 ] ]

-24.744011

[ 0, 0, 0, 0 ]

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

0.000003

2.116277

pbe

true

0cc60ea06c2ae04d2ad4a8765dec792c_216_Pm1Lu1Ni1Rh1

[ "Mn", "O", "Pm", "Rh" ]

20

A6B2CD

MnO6Pm2Rh

Pm4 Mn2 Rh2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.48640354, 0, 0.05815002 ], [ 0, 5.88084806, 0 ], [ 0.13229864, 0, 7.61171084 ] ]

agm004935865

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[ "Pm", "Pm", "Pm", "Pm", "Mn", "Mn", "Rh", "Rh", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.2, 0.1 ]

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7.913938

-0.116729

pbe

true

7c792dd488312a3300ab79ab30ce93d4_14_Pm4Mn2Rh2O12

[ "Ni", "S", "Tl", "U" ]

12

A6B3C2D

Ni2S6Tl3U

U1 Tl3 Ni2 S6

4

[ 1, 1, 1 ]

3

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agm004640371

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[ "U", "Tl", "Tl", "Tl", "Ni", "Ni", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]

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-61.435726

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0.000583

9.669332

pbe

true

00211ecfecd4d97f60f28a16501157fe_12_U1Tl3Ni2S6

[ "Be", "Tl" ]

4

A3B

BeTl3

Be1 Tl3

2

[ 1, 1, 1 ]

3

[ [ 3.39960352, 0, 0 ], [ 0, 3.39960352, 0 ], [ 0, 0, 8.71937881 ] ]

agm004156628

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

[ "Be", "Tl", "Tl", "Tl" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 1.5685068, 0, 0 ], [ 0, 1.5685068, 0 ], [ 0, 0, 1.4179614 ] ]

-9.179666

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00183172 ], [ 0, 0, 0 ], [ 0, 0, -0.00183172 ] ]

-0.000004

1.165909

pbe

true

6e2f222efd5a2e27c0e5d6060dc2fd55_123_Be1Tl3

[ "Pt", "Te" ]

8

A3B

Pt3Te

Te2 Pt6

2

[ 1, 1, 1 ]

3

[ [ 4.10468476, -4.13445778, 0 ], [ 4.10468476, 4.13445778, 0 ], [ 0, 0, 4.17142911 ] ]

agm005495286

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

[ "Te", "Te", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 4.0658236, 0, 0 ], [ 0, 4.294395, 0 ], [ 0, 0, 3.9306402 ] ]

-42.357453

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0

6.378247

pbe

true

feb46d57772d68180d8932c788c3e081_63_Te2Pt6

[ "Ag", "F", "K", "Tb" ]

10

A6B2CD

Ag2F6KTb

K1 Tb1 Ag2 F6

4

[ 1, 1, 1 ]

3

[ [ 6.27711031, 0.00451718, 0.00855213 ], [ 3.14256607, 5.43100089, 0.00589958 ], [ 3.14267549, 1.81203345, 5.41271578 ] ]

agm004956959

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

[ "K", "Tb", "Ag", "Ag", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.1, 0.1 ]

[ [ 1.3211563, -0.03757948, -0.09785391 ], [ -0.03757952, 1.3994409, -0.03811211 ], [ -0.09785395, -0.03811206, 2.8631015 ] ]

-48.505105

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

[ [ 0.00079059, 0.00010862, 0.0038785 ], [ 0.00169861, -0.00023225, -0.0035399 ], [ 0.00030255, 0.0001537, -0.00172268 ], [ 0.00002048, 0.00043959, 0.00189082 ], [ -0.00324005, -0.00142512, -0.00013687 ], [ 0.00013051, 0.00143984, 0.00054428 ], [ 0.00403224, 0.00346996, 0.00055706 ], [ -0.00437299, -0.000841, -0.00075861 ], [ 0.00121464, 0.0016074, -0.00016424 ], [ -0.00057658, -0.00472075, -0.00054835 ] ]

0

pbe

true

195d03979e621300a52eb1d92fc4b72f_1_K1Tb1Ag2F6

[ "Al", "Ca", "Os" ]

16

A2BC

AlCaOs2

Ca4 Al4 Os8

3

[ 1, 1, 1 ]

3

[ [ 6.66364444, 0, -0.00607143 ], [ 0, 4.23456878, 0 ], [ -1.10281364, 0, 11.21535872 ] ]

agm002117419

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

[ "Ca", "Ca", "Ca", "Ca", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Al", "Al", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.4806056, 0, 0.14290065 ], [ 0, 4.27102, 0 ], [ 0.14290032, 0, 3.9062803 ] ]

-113.101839

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

[ [ 0.00013649, 0, -0.0002607 ], [ 0.00013649, 0, -0.0002607 ], [ 0.00431389, 0, -0.00019072 ], [ 0.00431389, 0, -0.00019072 ], [ 0.00335158, 0, 0.00439793 ], [ 0.00335158, 0, 0.00439793 ], [ -0.00468788, 0, 0.0032645 ], [ -0.00468788, 0, 0.0032645 ], [ 0.00330665, 0, -0.00586659 ], [ 0.00330665, 0, -0.00586659 ], [ -0.01109528, 0, -0.00408097 ], [ -0.01109528, 0, -0.00408097 ], [ -0.00160515, 0, 0.00253506 ], [ -0.00160515, 0, 0.00253506 ], [ 0.00627971, 0, 0.0002015 ], [ 0.00627971, 0, 0.0002015 ] ]

-0.000004

12.288628

pbe

true

e108e032f1a245ab1d1fc4757ae40b8a_8_Ca4Al4Os8

[ "Cu", "Li", "Ru", "Sb" ]

5

A2BCD

CuLi2RuSb

Li2 Cu1 Sb1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 4.86171906, 0, 0 ], [ 0, 4.93409292, 0 ], [ 0, 0, 4.86171906 ] ]

agm001506567

[ [ 0, 0, 0 ], [ 0, 0, 2.43085953 ], [ 2.43085953, 0, 0 ], [ 2.43085953, 2.46704646, 2.43085953 ], [ 0, 2.46704646, 0 ] ]

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

[ "Sb", "Li", "Li", "Cu", "Ru" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ -1.8385547, 0, 0 ], [ 0, 4.642711, 0 ], [ 0, 0, -1.8385547 ] ]

-17.592155

[ -0.005, 0.001, 0.002, 0.007, 0.865 ]

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

0.918837

3.768732

pbe

true

742c3a24759707b927598a160430ebb7_123_Li2Cu1Sb1Ru1

[ "Br", "C", "Ge", "H", "P" ]

12

A6B3CDE

Br3CGeH6P

Ge1 P1 H6 C1 Br3

5

[ 1, 1, 1 ]

3

[ [ 6.20998013, -0.00697084, -0.09697416 ], [ -0.22428245, 6.26380866, -0.10344998 ], [ 0.2690465, -0.83344944, 6.04482382 ] ]

agm001234297

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[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Ge", "Br", "Br", "Br", "C", "P", "H", "H", "H", "H", "H", "H" ]

2023-11-16 06:57:59

[ 0.25, 0.08333333333333333, 0.08333333333333333, 0.5, 0.08333333333333333 ]

[ [ 0.05871077, 0.00070618, 0.01678027 ], [ 0.00070603, 0.1428981, -0.02526682 ], [ 0.01678027, -0.02526702, 0.1447245 ] ]

-48.450676

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

[ [ -0.00050537, -0.00011609, -0.00104819 ], [ 0.00075589, 0.00139931, -0.00090326 ], [ -0.00157298, 0.00046511, -0.00009587 ], [ 0.00033617, 0.00056455, -0.00061289 ], [ -0.00146558, -0.00186089, 0.00136985 ], [ 0.00266574, -0.00228914, -0.0019313 ], [ -0.00031363, -0.00136597, 0.00155738 ], [ 0.00261466, -0.00172223, 0.00129514 ], [ 0.00022257, 0.00016582, 0.00340789 ], [ -0.00296923, 0.00290655, -0.00082106 ], [ 0.00015888, 0.00151918, -0.001243 ], [ 0.00007289, 0.00033379, -0.00097468 ] ]

0

pbe

true

9ea1b61afec4c22c3fd7190b63546f1b_1_Ge1P1H6C1Br3

[ "Ca", "Cd", "Se" ]

4

A2BC

Ca2CdSe

Ca2 Cd1 Se1

3

[ 1, 1, 1 ]

3

[ [ 5.98754033, -0.00962746, -0.00563993 ], [ 1.56929279, 5.77823955, 0.00563996 ], [ -3.01603225, -3.88301556, 3.41708995 ] ]

agm004080850

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

[ "Ca", "Ca", "Se", "Cd" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.9274791, 0.14448172, -0.04086585 ], [ 0.14448172, 1.8485017, 0.05353784 ], [ -0.04086585, 0.05353784, 1.7879832 ] ]

-11.574691

[ 0, 0, 0, 0 ]

[ [ 0.0009107, 0.0006952, 0 ], [ -0.0009107, -0.0006952, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

1.26169

pbe

true

daa104bd9d1bdbbcce9bfb14253108de_71_Ca2Cd1Se1

[ "Cl", "Zn", "Zr" ]

4

A2BC

ClZnZr2

Zr2 Zn1 Cl1

3

[ 1, 1, 1 ]

3

[ [ 9.24594497, 0.00797005, 0.00469405 ], [ 8.70719852, 3.11002506, 0.00469405 ], [ 8.70719852, 1.51221442, 2.71762497 ] ]

agm003942538

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

[ "Cl", "Zn", "Zr", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.021323, -0.01873957, -0.01103688 ], [ -0.01873957, 2.1259692, -0.00191682 ], [ -0.01103688, -0.00191682, 2.128095 ] ]

-21.739595

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00050461, 0.00008764, 0.00005161 ], [ -0.00050461, -0.00008764, -0.00005161 ] ]

0.00006

3.547696

pbe

true

44161bed81418f4a54db5ba88d149f13_166_Zr2Zn1Cl1

[ "As", "La", "P", "S" ]

5

A2BCD

AsLaP2S

La1 As1 P2 S1

4

[ 1, 1, 1 ]

3

[ [ 4.69767604, 0, 0 ], [ 0, 4.69767604, 0 ], [ 0, 0, 5.00786817 ] ]

agm001763622

[ [ 0, 2.34883802, 0 ], [ 2.34883802, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.503934085 ], [ 2.34883802, 2.34883802, 2.503934085 ] ]

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

[ "P", "P", "As", "S", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.0229245, 0, 0 ], [ 0, -0.0229245, 0 ], [ 0, 0, 0.3776075 ] ]

-25.995094

[ 0, 0, 0, 0, 0 ]

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

0

3.687114

pbe

true

fe58157ab1ff0ac1bb6adb323da1237b_123_La1As1P2S1

[ "Au", "Ce", "Ir", "Nd" ]

4

ABCD

AuCeIrNd

Ce1 Nd1 Ir1 Au1

4

[ 1, 1, 1 ]

3

[ [ 3.95286437, 0, 0 ], [ 0, 4.13049552, 0 ], [ -1.97643218, 0, 6.05321598 ] ]

agm005208069

[ [ 1.9764322084899586, 2.06524776, 4.510417145348012 ], [ 1.5356050468771114e-9, 0, 1.8590698660578997 ], [ 3.978701070402705e-9, 0, 4.8167874156327155 ], [ 1.9764321857600669, 2.06524776, 0.9201695788611732 ] ]

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

[ "Ce", "Nd", "Ir", "Au" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.4539424, 0, 0 ], [ 0, 1.4288523, 0 ], [ 0, 0, 1.7000645 ] ]

-25.858091

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00489681 ], [ 0, 0, 0.00569158 ], [ 0, 0, 0.00252972 ], [ 0, 0, -0.00332449 ] ]

0.000005

4.068298

pbe

true

31c3c10476a374e3f13c28b67b165780_38_Ce1Nd1Ir1Au1

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

10

A2B2C

Au2BaCd2

Ba2 Cd4 Au4

3

[ 1, 1, 1 ]

3

[ [ 8.47189702, 0, 0 ], [ 0, 8.47189702, 0 ], [ 0, 0, 3.55431226 ] ]

agm002967607

[ [ 3.0442486073678787, 7.280197117367879, 0 ], [ 7.280197117367879, 5.427648412632121, 0 ], [ 5.427648412632121, 1.1916999026321213, 0 ], [ 1.1916999026321213, 3.0442486073678787, 0 ], [ 0, 0, 0 ], [ 4.23594851, 4.23594851, 0 ], [ 1.237783887819024, 5.473732397819024, 1.77715613 ], [ 5.473732397819024, 7.234113132180976, 1.77715613 ], [ 7.234113132180976, 2.9981646221809766, 1.77715613 ], [ 2.9981646221809766, 1.237783887819024, 1.77715613 ] ]

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

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

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 5.8735948, 0, 0 ], [ 0, 5.8735948, 0 ], [ 0, 0, 2.655646 ] ]

-23.154755

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

[ [ -0.00772278, -0.00772278, 0 ], [ -0.00772278, 0.00772278, 0 ], [ 0.00772278, 0.00772278, 0 ], [ 0.00772278, -0.00772278, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00036659, -0.00036659, 0 ], [ -0.00036659, 0.00036659, 0 ], [ 0.00036659, 0.00036659, 0 ], [ 0.00036659, -0.00036659, 0 ] ]

-0

4.343123

pbe

true

050e5c02369386d301c856a88e26cb94_127_Ba2Cd4Au4

[ "Ba", "Pt", "Sn", "Tl" ]

5

A2BCD

Ba2PtSnTl

Ba2 Tl1 Sn1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 6.21776726, 0, 0 ], [ 0, 6.21776726, 0 ], [ 0, 0, 5.10200943 ] ]

agm001620033

[ [ 3.10888363, 3.10888363, 2.551004715 ], [ 0, 3.10888363, 0 ], [ 3.10888363, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.551004715 ] ]

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

[ "Tl", "Ba", "Ba", "Pt", "Sn" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.9942207, 0, 0 ], [ 0, 1.9942207, 0 ], [ 0, 0, 2.0428019 ] ]

-18.835363

[ 0, 0, 0, 0, 0 ]

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

0

3.241242

pbe

true

3b113957467d20c5813f7daad7376e0f_123_Ba2Tl1Sn1Pt1

[ "B", "Rh", "Ru" ]

9

ABC

BRhRu

B3 Ru3 Rh3

3

[ 1, 1, 1 ]

3

[ [ 2.82607866, 0, 0 ], [ 0, 6.50951359, 0 ], [ 0, -3.25475679, 5.63740413 ] ]

agm001013669

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

[ "B", "B", "B", "Ru", "Ru", "Ru", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.9558935, 0, 0 ], [ 0, 5.087962, 0 ], [ 0, 0, 5.087962 ] ]

-69.415616

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00236948, 0 ], [ 0, 0.00118474, -0.00205203 ], [ 0, 0.00118474, 0.00205203 ], [ 0, -0.00206458, 0 ], [ 0, 0.00103229, -0.00178798 ], [ 0, 0.00103229, 0.00178798 ] ]

0.000002

7.860031

pbe

true

6c4cb011fcf12e3ab22e84215a5eeaf2_189_B3Ru3Rh3

[ "Bi", "Mg", "Pd", "Rb" ]

4

ABCD

BiMgPdRb

Bi1 Mg1 Pd1 Rb1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.785839, 3.785839 ], [ 3.785839, 0, 3.785839 ], [ 3.785839, 3.785839, 0 ] ]

oqmd-2918729

[ [ 3.7858400000000016, 3.7858400000000016, 3.7858400000000016 ], [ 5.678759999999998, 5.678759999999998, 5.678759999999998 ], [ 0, 0, 0 ], [ 1.892919999999997, 1.892919999999997, 1.892919999999997 ] ]

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

[ "Bi", "Mg", "Pd", "Rb" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.16827, 0, 0 ], [ 0, 4.16827, 0 ], [ 0, 0, 4.16827 ] ]

-11.2585

[ 0, 0, 0, 0 ]

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

null

pbe

true

6fc947ce861d78b58da6bafdb6d7968c_216_Rb1Mg1Bi1Pd1

[ "Ag", "Cd", "Nb", "Os" ]

5

A2BCD

AgCdNb2Os

Nb2 Cd1 Ag1 Os1

4

[ 1, 1, 1 ]

3

[ [ 4.97516745, 0, 0 ], [ 0, 4.72249699, 0 ], [ 0, 0, 4.97516745 ] ]

agm001582420

[ [ 0, 0, 2.487583725 ], [ 2.487583725, 0, 0 ], [ 2.487583725, 2.361248495, 2.487583725 ], [ 0, 2.361248495, 0 ], [ 0, 0, 0 ] ]

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

[ "Nb", "Nb", "Os", "Ag", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 4.6513557, 0, 0 ], [ 0, 4.144214, 0 ], [ 0, 0, 4.6513557 ] ]

-23.805684

[ -0.424, -0.3, 1.61, 0.005, -0.006 ]

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

0.752294

4.491496

pbe

true

be9fd12acebe0750332ba044d41f505e_123_Nb2Cd1Ag1Os1

[ "Co", "La", "Se" ]

80

A12B5C3

Co5La3Se12

La12 Co20 Se48

3

[ 1, 1, 1 ]

3

[ [ 13.40497503, 0, 0 ], [ -4.46832501, 12.63833166, 0 ], [ -4.46832501, -6.31916583, 10.94511628 ] ]

agm001254064

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.25, 0.15, 0.6 ]

[ [ 0.6593323, 0, 0 ], [ 0, 0.6593323, 0 ], [ 0, 0, 0.6593323 ] ]

-429.684498

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31.520117

65.614334

pbe

true

9cb57aa07b1c72ab4224761a16a7b65e_230_La12Co20Se48

[ "Cd", "Sb", "W" ]

4

A2BC

CdSb2W

Cd1 Sb2 W1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.50707694, 3.50707694 ], [ 3.50707694, 0, 3.50707694 ], [ 3.50707694, 3.50707694, 0 ] ]

agm002658783

[ [ 1.75353847, 1.75353847, 1.75353847 ], [ 5.26061541, 5.26061541, 5.26061541 ], [ 3.50707694, 3.50707694, 3.50707694 ], [ 0, 0, 0 ] ]

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

[ "Sb", "Sb", "W", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.4075277, 0, 0 ], [ 0, 2.4075277, 0 ], [ 0, 0, 2.4075277 ] ]

-19.240815

[ -0.008, -0.008, 0.722, 0.002 ]

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

0.989949

3.054641

pbe

true

177f9edde6837a83d667ad57e2c73159_225_Cd1Sb2W1

[ "Cu", "Se", "Sn" ]

6

A3B2C

CuSe3Sn2

Cu1 Sn2 Se3

3

[ 1, 1, 1 ]

3

[ [ 4.18661066, 0, 0 ], [ 0, 4.47569359, 0 ], [ -2.09330532, -2.23784679, 8.29811741 ] ]

agm003424491

[ [ 2.09330533, 1.1623794730580665, 0 ], [ 2.0933074510119747, 1.4754257105187254, 5.620805589475453 ], [ -0.000002111011974477087, 3.713272503745134, 2.677311820524547 ], [ 2.0933053400000006, 2.2292548110152772, 8.29811741 ], [ -1.3837516076844181e-8, -0.38973576321186065, 5.887959994281091 ], [ 2.0933053538375166, 1.8481110296926022, 2.410157415718909 ] ]

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

[ "Cu", "Sn", "Sn", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ [ -0.89964217, 0, 0 ], [ 0, -1.0595605, 0 ], [ 0, 0, -0.92018706 ] ]

-24.233208

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

[ [ 0, 0.00085663, 0 ], [ 0, 0.00195, 0.00004962 ], [ 0, 0.00195, -0.00004962 ], [ 0, -0.00147546, 0 ], [ 0, -0.00164059, -0.00120333 ], [ 0, -0.00164059, 0.00120333 ] ]

0.000002

3.209402

pbe

true

3aa856c8700e89e0bf4c26faee112137_44_Cu1Sn2Se3

[ "Ga", "Os", "Sn", "Te" ]

5

A2BCD

GaOs2SnTe

Ga1 Sn1 Te1 Os2

4

[ 1, 1, 1 ]

3

[ [ 4.72168632, 0, 0 ], [ 0, 5.1214345, 0 ], [ 0, 0, 4.72168632 ] ]

agm001489443

[ [ 0, 2.56071725, 0 ], [ 0, 0, 2.36084316 ], [ 2.36084316, 0, 0 ], [ 2.36084316, 2.56071725, 2.36084316 ], [ 0, 0, 0 ] ]

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

[ "Te", "Os", "Os", "Sn", "Ga" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 4.0219407, 0, 0 ], [ 0, 7.68212, 0 ], [ 0, 0, 4.0219407 ] ]

-24.724769

[ 0.078, 1.178, 1.053, -0.002, -0.025 ]

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

2.505751

6.693417

pbe

true

c3170a6d07d46ce15b935ea1a122f6a4_123_Ga1Sn1Te1Os2

[ "Ho", "N", "Ru", "Tb" ]

16

A4B2CD

Ho2N4RuTb

Tb2 Ho4 Ru2 N8

4

[ 1, 1, 1 ]

3

[ [ 3.37958259, 0, 0 ], [ -1.68979129, 5.76542284, 0 ], [ 0, 0, 11.57763627 ] ]

agm004776529

[ [ 1.8183756477238596e-8, 1.4826863543673365, 8.6832272025 ], [ 1.6897912818162437, 4.282736485632664, 2.8944090675 ], [ 2.058569140739709e-8, 4.25232042089796, 6.275472150644092 ], [ 1.6897912794143086, 1.5131024191020406, 0.48665401564409183 ], [ 1.6897912794143086, 1.5131024191020406, 5.302164119355908 ], [ 2.058569140739709e-8, 4.25232042089796, 11.090982254355907 ], [ 1.6897912986411812, 4.1985896203948085, 8.6832272025 ], [ 1.3588190159218385e-9, 1.5668332196051922, 2.8944090675 ], [ 2.678692760188559e-9, 3.0887593300927105, 1.5023102617752306 ], [ 1.6897912973213074, 2.6766635099072897, 7.29112839677523 ], [ 1.6897912973213074, 2.6766635099072897, 10.075326008224769 ], [ 2.678692760188559e-9, 3.0887593300927105, 4.286507873224769 ], [ 0, 0, 5.788818135 ], [ 0, 0, 0 ], [ 4.509708956182129e-9, 5.200075854070712, 8.6832272025 ], [ 1.6897912954902912, 0.565346985929288, 2.8944090675 ] ]

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

[ "Tb", "Tb", "Ho", "Ho", "Ho", "Ho", "Ru", "Ru", "N", "N", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.125, 0.125 ]

[ [ 0.50474054, 0, 0 ], [ 0, 0.45635965, 0 ], [ 0, 0, 0.5173505 ] ]

-129.488062

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

[ [ 0, -0.00217309, 0 ], [ 0, 0.00217309, 0 ], [ 0, -0.00015283, 0.0003869 ], [ 0, 0.00015283, 0.0003869 ], [ 0, 0.00015283, -0.0003869 ], [ 0, -0.00015283, -0.0003869 ], [ 0, -0.00377814, 0 ], [ 0, 0.00377814, 0 ], [ 0, 0.00228637, 0.00040253 ], [ 0, -0.00228637, 0.00040253 ], [ 0, -0.00228637, -0.00040253 ], [ 0, 0.00228637, -0.00040253 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00368329, 0 ], [ 0, 0.00368329, 0 ] ]

-0

4.459877

pbe

true

e5ee8d467601162de4ffeeefb3626229_63_Tb2Ho4Ru2N8

[ "O", "Sm", "Tb", "Te" ]

10

A2BCD

OSmTbTe2

Tb2 Sm2 Te4 O2

4

[ 1, 1, 1 ]

3

[ [ 4.18688101, 0, 0 ], [ 0, 4.18688101, 0 ], [ 0, 0, 15.87279036 ] ]

agm004990333

[ [ 2.093440505, 0, 2.1026207618902166 ], [ 0, 2.093440505, 13.770169598109785 ], [ 2.093440505, 0, 9.012383543665463 ], [ 0, 2.093440505, 6.860406816334537 ], [ 0, 2.093440505, 10.896892959932943 ], [ 0, 2.093440505, 1.3264541702464079 ], [ 2.093440505, 0, 14.546336189753593 ], [ 2.093440505, 0, 4.975897400067057 ], [ 0, 0, 7.93639518 ], [ 2.093440505, 2.093440505, 7.93639518 ] ]

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

[ "Tb", "Tb", "Sm", "Sm", "Te", "Te", "Te", "Te", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -0.02485602, 0, 0 ], [ 0, -0.02485602, 0 ], [ 0, 0, -0.03019067 ] ]

-61.842355

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

[ [ 0, 0, 0.0023844 ], [ 0, 0, -0.0023844 ], [ 0, 0, -0.00288607 ], [ 0, 0, 0.00288607 ], [ 0, 0, 0.00279246 ], [ 0, 0, -0.00020565 ], [ 0, 0, 0.00020565 ], [ 0, 0, -0.00279246 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000002

2.991604

pbe

true

60b0e2374492420d8a15319860fdbcba_129_Tb2Sm2Te4O2

[ "As", "Cr", "H" ]

8

A2BC

AsCr2H

Cr4 As2 H2

3

[ 1, 1, 1 ]

3

[ [ 4.36232837, 0, 0 ], [ 0, 4.36232837, 0 ], [ 2.18116418, 2.18116418, 4.96096615 ] ]

agm002837631

[ [ 2.3844609875580036, 1.09058209125, 1.2402415375 ], [ 1.9778673799419968, 3.27174627625, 1.2402415375 ], [ 3.2717462737500003, 4.159031562441997, 3.7207246124999998 ], [ 5.45291045875, 4.565625170058004, 3.7207246124999998 ], [ 0, 0, 0 ], [ 4.3623283675, 2.1811641825, 2.480483075 ], [ 2.181164185, 2.181164185, 0 ], [ 2.1811641825, 4.3623283675, 2.480483075 ] ]

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

[ "Cr", "Cr", "Cr", "Cr", "As", "As", "H", "H" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.826781, 0, 0 ], [ 0, 4.826781, 0 ], [ 0, 0, 5.524992 ] ]

-51.635655

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

[ [ -0.00034647, 0, 0 ], [ 0.00034647, 0, 0 ], [ 0, 0.00034647, 0 ], [ 0, -0.00034647, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000045

6.730448

pbe

true

3e06febb72841ea6fc892f2162b3d3b6_122_Cr4As2H2

[ "Cs", "Na", "S", "Sm" ]

10

A2BCD

CsNaS2Sm

Cs2 Na2 Sm2 S4

4

[ 1, 1, 1 ]

3

[ [ 6.05625423, 0, 0 ], [ 0, 7.8485628, 0 ], [ 0, -3.9242814, 8.08898384 ] ]

agm005006680

[ [ 1.2648059387806363, 3.9242814, 4.04449192 ], [ 4.791448291219364, 0, 4.04449192 ], [ 0, 0, 0 ], [ 0, 3.9242814, 0 ], [ 3.028127115, 5.8864221, 0 ], [ 3.028127115, 1.9621407, 0 ], [ 3.8654132255537608, 3.9242853242814, 6.3811194725351355 ], [ 3.8654132255537608, 3.924277475718599, 1.707864367464864 ], [ 2.1908410044462396, 0.0000039242813995170304, 6.3811194725351355 ], [ 2.1908410044462396, -0.000003924281399956916, 1.707864367464864 ] ]

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

[ "Cs", "Cs", "Na", "Na", "Sm", "Sm", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.1445305, 0, 0 ], [ 0, 0.1861776, 0 ], [ 0, 0, 0.29560232 ] ]

-42.200089

[ 0.001, 0.001, 0.006, 0.006, 0.045, 0.045, 0.003, 0.003, 0.003, 0.003 ]

[ [ 0.00080779, 0, 0 ], [ -0.00080779, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00063097, 0, 0.00155181 ], [ 0.00063097, 0, -0.00155181 ], [ -0.00063097, 0, 0.00155181 ], [ -0.00063097, 0, -0.00155181 ] ]

0.334585

3.678772

pbe

true

55f075d30d015efdff4326f6571fe425_67_Cs2Na2Sm2S4

[ "Cu", "Er", "Mn", "Y" ]

4

ABCD

CuErMnY

Y1 Er1 Mn1 Cu1

4

[ 1, 1, 1 ]

3

[ [ 4.94348429, 0, 0 ], [ 2.47174215, 4.28118298, 0 ], [ 2.47174215, 1.42706099, 4.03633802 ] ]

agm001913563

[ [ 2.4717421474999997, 1.4270609925, 1.009084505 ], [ 4.943484294999999, 2.854121985, 2.01816901 ], [ 0, 0, 0 ], [ 7.415226442499999, 4.281182977499999, 3.027253515 ] ]

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

[ "Y", "Mn", "Cu", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -0.8238942, 0, 0 ], [ 0, -0.8238942, 0 ], [ 0, 0, -0.8238942 ] ]

-24.187107

[ -0.117, 3.406, 0.013, -0.146 ]

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

3.245659

4.804923

pbe

true

7353b54f71e5e8df4b8753d7582211b1_216_Y1Er1Mn1Cu1

[ "In", "La", "Pb", "Te" ]

12

A6B3C2D

InLa2Pb3Te6

La2 In1 Te6 Pb3

4

[ 1, 1, 1 ]

3

[ [ 4.66011869, 0, 0 ], [ 0, 9.33358444, 0.38851373 ], [ -2.33005934, -2.64024348, 9.73944357 ] ]

agm004614811

[ [ 2.3300593483313565, 4.44021268729321, 6.747160670541213 ], [ 1.6686436492195587e-9, 2.25312827270679, 3.3807966294587883 ], [ 2.330059345, 0, 0 ], [ 2.6580203331565372e-8, 6.739180074156214, 6.740922074456526 ], [ 2.3300570399175786, 4.575396679295942, 3.4926031664059605 ], [ 2.330059323419797, -0.04583911415621457, 3.3870352255434746 ], [ 0.000002353410232600427, 2.3670437027478477, 0.19760190862921512 ], [ 2.3300569965897675, 4.326297257252151, 9.930355391370785 ], [ 0.000002310082421400083, 2.1179442807040574, 6.63535413359404 ], [ 2.330059345, 4.66679222, 0.194256865 ], [ 2.3300593483855665, -0.3127250277355987, 6.6561041695855385 ], [ 1.6144338368250845e-9, 7.006065987735598, 3.4718531304144618 ] ]

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

[ "La", "La", "In", "Te", "Te", "Te", "Te", "Te", "Te", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.16666666666666666, 0.25, 0.5 ]

[ [ 2.0754173, 0, 0 ], [ 0, 1.9775658, 0.01965258 ], [ 0, 0.0196524, 2.0008092 ] ]

-51.829009

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

[ [ 0, -0.00439958, 0.00043772 ], [ 0, 0.00439958, -0.00043772 ], [ 0, 0, 0 ], [ 0, -0.0040098, 0.0004572 ], [ 0, -0.00119115, 0.00320161 ], [ 0, 0.0040098, -0.0004572 ], [ 0, -0.00079702, 0.00268089 ], [ 0, 0.00079702, -0.00268089 ], [ 0, 0.00119115, -0.00320161 ], [ 0, 0, 0 ], [ 0, -0.00449045, -0.00183726 ], [ 0, 0.00449045, 0.00183726 ] ]

0.000009

6.055255

pbe

true

56347031b8e6bf521a2725f923464ba3_12_La2In1Te6Pb3

[ "Mg", "S", "Sc", "Ti" ]

5

A2BCD

Mg2SScTi

Mg2 Sc1 Ti1 S1

4

[ 1, 1, 1 ]

3

[ [ 5.45218432, 0, 0 ], [ 0, 4.52438135, 0 ], [ 0, 0, 5.45218432 ] ]

agm001470099

[ [ 0, 0, 0 ], [ 2.72609216, 2.262190675, 2.72609216 ], [ 0, 0, 2.72609216 ], [ 2.72609216, 0, 0 ], [ 0, 2.262190675, 0 ] ]

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

[ "Sc", "S", "Mg", "Mg", "Ti" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.9392625, 0, 0 ], [ 0, 3.6532493, 0 ], [ 0, 0, 0.9392625 ] ]

-16.02254

[ 0, 0, 0, 0, 0 ]

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

-0

4.701799

pbe

true

da828227b36f88a2430a9fd45bcf68fa_123_Mg2Sc1Ti1S1

[ "Au", "Be", "Ho", "Zn" ]

9

A5B2CD

Au5BeHoZn2

Ho1 Be1 Zn2 Au5

4

[ 1, 1, 1 ]

3

[ [ 4.45278792, 0, 0 ], [ 0, 6.00453673, 0 ], [ -2.22639397, -3.00226836, 6.50685327 ] ]

agm005178542

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

[ "Ho", "Be", "Zn", "Zn", "Au", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.5555555555555556, 0.1111111111111111, 0.1111111111111111, 0.2222222222222222 ]

[ [ 1.5275451, 0, 0 ], [ 0, 1.8213874, 0 ], [ 0, 0, 1.7589211 ] ]

-29.680311

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.0050291 ], [ 0, 0, -0.0050291 ], [ 0, -0.00048145, -0.00200409 ], [ 0, 0.00048145, 0.00200409 ], [ 0, -0.00048145, 0.00200409 ], [ 0, 0.00048145, -0.00200409 ], [ 0, 0, 0 ] ]

-0.000015

3.565293

pbe

true

5c8c4b393384323fa888ef2eb6ee2d0c_71_Ho1Be1Zn2Au5

[ "Al", "F" ]

8

A3B

AlF3

Al2 F6

2

[ 1, 1, 1 ]

3

[ [ 12.7071789, 8e-8, 0 ], [ 4.3e-7, 3.09676093, 0 ], [ 0, 0, 16.69251215 ] ]

agm2000023815

[ [ 12.707178606712844, 1.5483805449999968, 8.218932603174903 ], [ 6.353589322928212, 3.99999992e-8, 8.21893243624978 ], [ 11.236071300430257, 1.5439950577473949, 8.952867808910252 ], [ 1.4711085378568944, 1.552765921284999, 8.952867975835373 ], [ 4.882481382504564, 0.004385477761823, 8.952867975835373 ], [ 7.824697947495432, 3.092375501270568, 8.952867808910252 ], [ 4.3000000000000005e-15, 3.09676093e-8, 7.260355912079469 ], [ 6.353589792071794, 1.5483805359676102, 7.260355912079469 ] ]

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

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

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 0.05490684, 4e-8, 0 ], [ 4e-8, 0.2988914, 0 ], [ 0, 0, -0.7438484 ] ]

-43.72252

[ -0.001, -0.001, 0.022, 0.022, 0.022, 0.022, 0, 0 ]

[ [ 0, 0, 0.00442373 ], [ 0, 0, 0.00442373 ], [ -0.00511815, 0.00281779, -0.00175353 ], [ 0.00511815, -0.00281779, -0.00175353 ], [ -0.00511815, -0.00281779, -0.00175353 ], [ 0.00511815, 0.00281779, -0.00175353 ], [ 0, 0, -0.00091668 ], [ 0, 0, -0.00091668 ] ]

0.097394

0

pbe

true

a7369a1f7abbf906720c696912494bf5_35_Al2F6

[ "Ba", "Ge", "Mg" ]

3

ABC

BaGeMg

Ba1 Mg1 Ge1

3

[ 1, 1, 1 ]

3

[ [ 5.2047937, 0, 0 ], [ 2.60239685, 4.50748356, 0 ], [ 2.60239685, 1.50249452, 4.24969626 ] ]

agm001249725

[ [ 5.2047937, 3.00498904, 2.12484813 ], [ 2.60239685, 1.50249452, 1.062424065 ], [ 0, 0, 0 ] ]

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

[ "Mg", "Ge", "Ba" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.0714334, 0, 0 ], [ 0, 1.0714334, 0 ], [ 0, 0, 1.0714334 ] ]

-9.1659

[ 0, 0, 0 ]

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

-0.000001

2.011006

pbe

true

939a505904ed84bcea699fb0fbd0457d_216_Ba1Mg1Ge1

[ "Ca", "Cu", "Li", "Pb" ]

5

A2BCD

CaCuLi2Pb

Li2 Ca1 Cu1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.89174749, 0, 0 ], [ 0, 5.07716905, 0 ], [ 0, 0, 4.89174749 ] ]

agm001562943

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

[ "Pb", "Ca", "Cu", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -1.4784421, 0, 0 ], [ 0, -9.081792, 0 ], [ 0, 0, -1.4784421 ] ]

-13.969122

[ 0, 0, 0, 0, 0 ]

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

-0.000005

3.058499

pbe

true

531c1d037d2319abdf56b662a5fe5831_123_Li2Ca1Cu1Pb1

[ "Bi", "Hf", "S" ]

18

A6B2C

Bi2HfS6

Hf2 Bi4 S12

3

[ 1, 1, 1 ]

3

[ [ 6.26948573, 0, 0 ], [ 0, 6.26948573, 0 ], [ 0, 0, 12.20879274 ] ]

agm003494270

[ [ 0, 0, 0 ], [ 3.134742865, 3.134742865, 6.10439637 ], [ 0, 0, 4.069326137841414 ], [ 3.134742865, 3.134742865, 10.173722507841413 ], [ 3.134742865, 3.134742865, 2.035070232158586 ], [ 0, 0, 8.139466602158587 ], [ 1.954933423073699, 1.954933423073699, 4.229413688468809 ], [ 4.314552306926302, 4.314552306926302, 4.229413688468809 ], [ 1.1798094419263014, 5.089676288073699, 10.333810058468808 ], [ 5.089676288073699, 1.1798094419263014, 10.333810058468808 ], [ 1.1798094419263014, 5.089676288073699, 1.8749826815311907 ], [ 5.089676288073699, 1.1798094419263014, 1.8749826815311907 ], [ 1.954933423073699, 1.954933423073699, 7.9793790515311915 ], [ 4.314552306926302, 4.314552306926302, 7.9793790515311915 ], [ 1.8163041846782284, 1.8163041846782284, 0 ], [ 4.453181545321772, 4.453181545321772, 0 ], [ 1.3184386803217716, 4.951047049678229, 6.10439637 ], [ 4.951047049678229, 1.3184386803217716, 6.10439637 ] ]

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

[ "Hf", "Hf", "Bi", "Bi", "Bi", "Bi", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.2222222222222222, 0.1111111111111111, 0.6666666666666666 ]

[ [ -0.12320775, 0, 0 ], [ 0, -0.12320775, 0 ], [ 0, 0, -0.21977788 ] ]

-93.014932

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00021464 ], [ 0, 0, -0.00021464 ], [ 0, 0, 0.00021464 ], [ 0, 0, 0.00021464 ], [ 0.00002148, 0.00002148, 0.00242569 ], [ -0.00002148, -0.00002148, 0.00242569 ], [ -0.00002148, 0.00002148, 0.00242569 ], [ 0.00002148, -0.00002148, 0.00242569 ], [ -0.00002148, 0.00002148, -0.00242569 ], [ 0.00002148, -0.00002148, -0.00242569 ], [ 0.00002148, 0.00002148, -0.00242569 ], [ -0.00002148, -0.00002148, -0.00242569 ], [ -0.00418525, -0.00418525, 0 ], [ 0.00418525, 0.00418525, 0 ], [ 0.00418525, -0.00418525, 0 ], [ -0.00418525, 0.00418525, 0 ] ]

0.000835

17.807158

pbe

true

0b0e3205bb76a3f0928b49eb9294cf43_136_Hf2Bi4S12

[ "C", "Pb", "Sc" ]

6

ABC

CPbSc

Sc2 Pb2 C2

3

[ 1, 1, 1 ]

3

[ [ 4.3989609, 0, 0 ], [ 0, 3.56741705, 0 ], [ -2.19948045, -1.78370853, 8.30124231 ] ]

agm001042525

[ [ 2.19948045, -1.909339140658187e-9, 3.1699773042114643 ], [ 4.000872282516355e-17, 1.7837085219093392, 5.131265005788536 ], [ 2.836130667748269, 1.783708525, 0 ], [ -0.6366502177482689, -4.999999969612645e-9, 8.30124231 ], [ -0.0000022214752544945402, 1.7837067224872494, 1.6056931126007952 ], [ 2.1994826714752542, 0.0000017975127503638312, 6.695549197399204 ] ]

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

[ "Pb", "Pb", "C", "C", "Sc", "Sc" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.39136082, 0, 0 ], [ 0, -0.12781906, 0 ], [ 0, 0, -0.10759088 ] ]

-37.285128

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

[ [ 0, 0, 0.00085298 ], [ 0, 0, -0.00085298 ], [ -0.00419522, 0, 0 ], [ 0.00419522, 0, 0 ], [ 0, 0, 0.00128655 ], [ 0, 0, -0.00128655 ] ]

-0.000103

4.8406

pbe

true

63b0b66a81b181a50ce87ac2f8d0be14_71_Sc2Pb2C2

[ "Ir", "Y" ]

8

AB

IrY

Y4 Ir4

2

[ 1, 1, 1 ]

3

[ [ 5.52651275, 0, 0 ], [ 0, 5.52651275, 0 ], [ 0, 0, 5.52651275 ] ]

agm005497515

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

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

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 3.8927326, 0, 0 ], [ 0, 3.8927326, 0 ], [ 0, 0, 3.8927326 ] ]

-65.634413

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

[ [ 0.00221378, 0.00221378, 0.00221378 ], [ -0.00221378, -0.00221378, 0.00221378 ], [ -0.00221378, 0.00221378, -0.00221378 ], [ 0.00221378, -0.00221378, -0.00221378 ], [ 0.00065457, 0.00065457, 0.00065457 ], [ -0.00065457, -0.00065457, 0.00065457 ], [ -0.00065457, 0.00065457, -0.00065457 ], [ 0.00065457, -0.00065457, -0.00065457 ] ]

0

1.838558

pbe

true

6964c764df35b3432c1fcaaccd76860b_198_Y4Ir4

[ "Mg", "O", "Te" ]

12

A4BC

MgO4Te

Mg1 O4 Te1

3

[ 1, 1, 1 ]

3

[ [ 2.850084675, -4.120393396, 0 ], [ 2.850084675, 4.120393396, 0 ], [ 0, 0, 6.558006639 ] ]

oqmd-7728214

[ [ 0, 0, 0 ], [ 0, 0, 3.2789999999999995 ], [ 2.85008, 2.10154, 0.07048 ], [ 1.34884, 0.08320000000000005, 1.6394999999999995 ], [ 4.35133, 0.08320000000000037, 1.6394999999999995 ], [ 2.85008, 2.10154, 3.2085199999999996 ], [ 2.85008, -2.1015400000000004, 3.3494799999999993 ], [ 1.34884, -0.0831999999999999, 4.918499999999999 ], [ 4.35133, -0.08320000000000002, 4.918499999999999 ], [ 2.85008, -2.1015400000000004, 6.487529999999998 ], [ 2.85008, 1.17595, 1.6394999999999995 ], [ 2.85008, -1.17595, 4.918499999999999 ] ]

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

[ "Mg", "Mg", "O", "O", "O", "O", "O", "O", "O", "O", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 48.48424434, 0, 0 ], [ 0, 50.92470436, 0 ], [ 0, 0, 33.9959009 ] ]

-66.3497

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.039793, -0.025381 ], [ 0.008766, -0.016233, 0 ], [ -0.008766, -0.016233, 0 ], [ 0, 0.039793, 0.025381 ], [ 0, -0.039793, -0.025381 ], [ 0.008766, 0.016233, 0 ], [ -0.008766, 0.016233, 0 ], [ 0, -0.039793, 0.025381 ], [ 0, 0.039445, 0 ], [ 0, -0.039445, 0 ] ]

null

pbe

false

feb72fd8646e4020422311deb7027d12_63_Mg2Te2O8

[ "Al", "Co", "V" ]

12

A4BC

AlCoV4

Al2 V8 Co2

3

[ 1, 1, 1 ]

3

[ [ 4.16399305, -0.00935861, -1.07623536 ], [ -0.29067762, 4.13114132, -1.16059116 ], [ 0.14776919, 0.34175729, 9.16181939 ] ]

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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