LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Mg", "Nd", "O", "Ti" ]

20

A6B2CD

MgNd2O6Ti

Mg1 Nd2 O6 Ti1

4

[ 1, 1, 1 ]

3

[ [ 5.449314, 0, -0.000607 ], [ 0, 5.602424, 0 ], [ -0.002234, 0, 7.763363 ] ]

oqmd-2003012

[ [ 2.7246600010072655, 0, -0.0003035003342827024 ], [ -0.0011169995682609912, 2.801210000000001, 3.881679999665781 ], [ 2.789829999999999, 3.0942499999999975, 1.9350299999999987 ], [ 5.3830300000000015, 0.29303999999999986, 1.9457400000000025 ], [ 0.0640500000000001, 5.309380000000001, 5.817019999999998 ], [ 2.6572500000000012, 2.50817, 5.827719999999997 ], [ 3.8733799999999983, 1.6816199999999992, 0.35888999999999965 ], [ 4.366159999999998, 4.420060000000002, 0.3771300000000003 ], [ 0.48797, 2.657410000000001, 1.901449999999997 ], [ 2.2355699999999974, 5.458620000000002, 1.9799299999999993 ], [ 3.8066899999999975, 1.6188500000000012, 3.5036399999999985 ], [ 4.299480000000001, 4.48284, 3.5218799999999986 ], [ 1.1475999999999993, 1.119590000000002, 4.2408699999999975 ], [ 1.6403899999999974, 3.9835800000000017, 4.259120000000001 ], [ 3.2115100000000028, 0.14379999999999996, 5.7828199999999965 ], [ 4.959109999999997, 2.9450100000000012, 5.861309999999996 ], [ 1.080920000000002, 1.18236, 7.385620000000003 ], [ 1.5737000000000014, 3.920799999999997, 7.403869999999997 ], [ 0, 2.801210000000001, 0 ], [ 2.72354, 0, 3.881379999999996 ] ]

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

[ "Mg", "Mg", "Nd", "Nd", "Nd", "Nd", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.1, 0.2, 0.6, 0.1 ]

[ [ 7.06142, 0, 0.0289 ], [ 0, 7.47676, 0 ], [ 0.0289, 0, 7.26413 ] ]

-160.973

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.008262, -0.006928, -0.004052 ], [ 0.008262, -0.006928, 0.004052 ], [ -0.008262, 0.006928, -0.004052 ], [ 0.008262, 0.006928, 0.004052 ], [ -0.001953, 0.000019, 0.005883 ], [ 0.005148, 0.004514, 0.014494 ], [ 0.012028, 0.008753, -0.012585 ], [ -0.012028, 0.008753, 0.012585 ], [ -0.005148, 0.004514, -0.014494 ], [ 0.001953, 0.000019, -0.005883 ], [ -0.001953, -0.000019, 0.005883 ], [ 0.005148, -0.004514, 0.014494 ], [ 0.012028, -0.008753, -0.012585 ], [ -0.012028, -0.008753, 0.012585 ], [ -0.005148, -0.004514, -0.014494 ], [ 0.001953, -0.000019, -0.005883 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000261

null

pbe

false

52fbd731068b519089d49c06cbbcc917_14_Nd4Mg2Ti2O12

[ "N", "Nd", "O", "S" ]

12

A6B3C2D

N3Nd6OS2

Nd6 S2 N3 O1

4

[ 1, 1, 1 ]

3

[ [ 3.74082908, 0, 0 ], [ 0, 7.6672078, 0.14460221 ], [ -1.87041454, -2.3496362, 8.00097326 ] ]

agm004595879

[ [ -3.8882368748818405e-17, 5.647707666501967, 5.425808176959851 ], [ 1.8704126882896055, 3.9092134014239863, 2.5841474655387904 ], [ 1.87041454, -0.330136066501966, 2.719767293040148 ], [ 1.8704164291186853, -0.4061541555136879, 7.919997577431255 ], [ -0.0000018891186854000301, 5.723725755513688, 0.22557789256874514 ], [ 0.000001851710394471785, 1.408358198576014, 5.56142800446121 ], [ 1.8704145587041454, 3.535269809308369, 5.4263412266083115 ], [ -1.8704145344983433e-8, 1.7823017906916299, 2.719234243391688 ], [ 1.87041454, 3.8336039, 0.072301105 ], [ 1.8704145400000003, -0.3287227079582499, 5.392257911953758 ], [ 1.576968162208914e-17, 5.64629430795825, 2.7533175580462426 ], [ 1.87041454, 0, 0 ] ]

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

[ "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "S", "S", "N", "N", "N", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.08333333333333333, 0.16666666666666666 ]

[ [ 0.345997, 0, 0 ], [ 0, 0.2255299, 0.08364198 ], [ 0, 0.0836419, 0.29648033 ] ]

-88.511255

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

[ [ 0, -0.00019232, -0.00090483 ], [ 0, 0.00064102, 0.00030726 ], [ 0, 0.00019232, 0.00090483 ], [ 0, -0.00259895, 0.00045171 ], [ 0, 0.00259895, -0.00045171 ], [ 0, -0.00064102, -0.00030726 ], [ 0, -0.00069907, -0.00265716 ], [ 0, 0.00069907, 0.00265716 ], [ 0, 0, 0 ], [ 0, -0.00002213, 0.00371353 ], [ 0, 0.00002213, -0.00371353 ], [ 0, 0, 0 ] ]

0.000004

2.82237

pbe

true

9cf4f6cfc6b76f70e256743891152a02_12_Nd6S2N3O1

[ "Ac", "Ca", "La" ]

20

A12B7C

Ac12CaLa7

Ca1 Ac12 La7

3

[ 1, 1, 1 ]

3

[ [ 10.0835473, -0.10562428, -0.1585375 ], [ -2.90530013, 9.65651665, -0.15853749 ], [ -2.90530012, -3.86559673, 8.85045817 ] ]

agm003703710

[ [ 0, 0, 0 ], [ 5.08687121507859, 0.6678503234769, 5.29999710543099 ], [ 5.045894986704637, 2.747702275561259, 1.8113783572865967 ], [ 3.0236415314400764, -0.6881846065763074, 2.4594471789387926 ], [ 5.774748811437791, 4.4605453082315805, 5.082373953302914 ], [ 1.2362756517441598, -0.4894670208736725, 5.87571783341179 ], [ 2.6789041794975628, 2.076077721368775, 8.221197412867326 ], [ 1.5940428705024368, 3.609217918631225, 0.31218576713267393 ], [ 3.0366713982558395, 6.1747626608736725, 2.6576653465882094 ], [ -1.5018017614377932, 1.2247503317684199, 3.4510092266970847 ], [ 1.2493055185599218, 6.373480246576308, 6.073936001061207 ], [ -0.7729479367046386, 2.9375933644387415, 6.722004822713402 ], [ -0.8139241650785917, 5.0174453165231, 3.23338607456901 ], [ -3.745425861593207, 2.653158789359805, 8.642371715136525 ], [ 0.6829628986403481, -3.391866063980257, 7.844032298797012 ], [ -3.4480078056517818, 7.349453740803761, 2.7562308317785225 ], [ 2.1364735249999995, 2.84264782, 4.26669159 ], [ 7.720954855651781, -1.6641581008037598, 5.777152348221477 ], [ 3.589984151359651, 9.077161703980257, 0.6893508812029873 ], [ 8.018372911593206, 3.0321368506401947, -0.10898853513652461 ] ]

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

[ "Ca", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "La", "La", "La", "La", "La", "La", "La" ]

2023-11-16 06:57:59

[ 0.6, 0.05, 0.35 ]

[ [ 0.4126681, 0.00331229, 0.00497163 ], [ 0.00331232, 0.4145858, 0.00661491 ], [ 0.00497162, 0.00661492, 0.42010736 ] ]

-83.319572

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

[ [ 0, 0, 0 ], [ -0.00152488, 0.0005937, 0.00121631 ], [ -0.00099429, -0.00162305, 0.00073093 ], [ -0.00081406, -0.00191071, 0.00406368 ], [ 0.001609, -0.00425598, -0.00035323 ], [ -0.00128256, 0.00121622, -0.00101636 ], [ -0.00453554, -0.00046545, 0.00019814 ], [ 0.00453554, 0.00046545, -0.00019814 ], [ 0.00128256, -0.00121622, 0.00101636 ], [ -0.001609, 0.00425598, 0.00035323 ], [ 0.00081406, 0.00191071, -0.00406368 ], [ 0.00099429, 0.00162305, -0.00073093 ], [ 0.00152488, -0.0005937, -0.00121631 ], [ -0.00166621, 0.00031509, 0.00101555 ], [ -0.00076597, -0.0015199, 0.00100502 ], [ -0.00124698, 0.00137364, -0.00068193 ], [ 0, 0, 0 ], [ 0.00124698, -0.00137364, 0.00068193 ], [ 0.00076597, 0.0015199, -0.00100502 ], [ 0.00166621, -0.00031509, -0.00101555 ] ]

-0.000032

34.595097

pbe

true

2f12a1cdd8950e003279a44d5c61c66d_148_Ca1Ac12La7

[ "Ag", "Li", "Pm" ]

4

A2BC

AgLi2Pm

Li2 Pm1 Ag1

3

[ 1, 1, 1 ]

3

[ [ 3.2457746, 0, 0 ], [ 1.6228873, 2.81092326, 0 ], [ 1.6228873, 0.93697442, 9.90828037 ] ]

agm005116066

[ [ 1.6228873, 0.93697442, 7.839347307443658 ], [ 1.6228873162288728, 0.9369744293697443, 2.0645925421746556 ], [ 3.2457746000000003, 1.8739488400000002, 4.968467855663431 ], [ 4.868660293341573, 2.8109223323953243, 9.89828321235508 ] ]

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

[ "Li", "Li", "Pm", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.10559, 0, 0 ], [ 0, 2.10559, 0 ], [ 0, 0, 2.1011705 ] ]

-11.179123

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00151357 ], [ 0, 0, 0.00463917 ], [ 0, 0, 0.00144186 ], [ 0, 0, -0.00456746 ] ]

0.000236

3.126615

pbe

true

b599a58b5b0d49cbc4467f79d87105bd_160_Li2Pm1Ag1

[ "Ba", "Re", "Ru" ]

4

A2BC

Ba2ReRu

Ba2 Re1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.83249485, 3.83249485 ], [ 3.83249485, 0, 3.83249485 ], [ 3.83249485, 3.83249485, 0 ] ]

agm002727927

[ [ 3.83249485, 3.83249485, 3.83249485 ], [ 1.916247425, 1.916247425, 1.916247425 ], [ 5.748742275, 5.748742275, 5.748742275 ], [ 0, 0, 0 ] ]

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

[ "Re", "Ba", "Ba", "Ru" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.747603, 0, 0 ], [ 0, 2.747603, 0 ], [ 0, 0, 2.747603 ] ]

-19.70605

[ 2.28, -0.023, -0.023, 1.23 ]

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

3.811597

5.641841

pbe

true

d593669bbc92fe9b96420c2c75622f97_225_Ba2Re1Ru1

[ "B", "Cs", "Hg", "Na" ]

5

A2BCD

BCsHg2Na

Cs1 Na1 Hg2 B1

4

[ 1, 1, 1 ]

3

[ [ 4.92160743, 0, 0 ], [ 0, 5.58262765, 0 ], [ 0, 0, 4.92160743 ] ]

agm001599472

[ [ 2.460803715, 2.791313825, 2.460803715 ], [ 0, 2.791313825, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.460803715 ], [ 2.460803715, 0, 0 ] ]

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

[ "Cs", "Na", "B", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 2.27359, 0, 0 ], [ 0, -1.3911406, 0 ], [ 0, 0, 2.27359 ] ]

-7.580097

[ 0, 0, 0, 0, 0 ]

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

0

1.653496

pbe

true

3363ce3143fdae3154c1a4606ee5644f_123_Cs1Na1Hg2B1

[ "Bi", "Cu", "S", "Ta" ]

10

A6B2CD

BiCu2S6Ta

Ta1 Cu2 Bi1 S6

4

[ 1, 1, 1 ]

3

[ [ 6.41235315, 0, 0 ], [ -3.20617682, 5.55326068, 0 ], [ 0, 0, 18.08010425 ] ]

agm2000137805

[ [ 0, 0, 9.040052125 ], [ -1.3127156858149625e-7, 3.702173805177536, 10.483612306177498 ], [ -1.633333315940324e-7, 3.7021737496449285, 7.596491943822503 ], [ 3.206176525395101, 1.8510868748224643, 9.040052125 ], [ 2.204110088669039, 3.9073668428361423, 10.580104195350366 ], [ -0.9243528684515958, 1.6907617955561651, 10.580104195350366 ], [ -1.2797578064027428, 5.508392777140299, 10.580104195350366 ], [ 0.9243527192647799, 1.6907617955561651, 7.500000054649635 ], [ -2.2041104655029757, 3.907366787303536, 7.500000054649635 ], [ 1.2797572562381956, 5.508392777140299, 7.500000054649635 ] ]

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

[ "Ta", "Cu", "Cu", "Bi", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.6, 0.1 ]

[ [ -0.51065326, 2e-8, 0 ], [ 2e-8, -0.51065326, 0 ], [ 0, 0, -1.0150663 ] ]

-52.103568

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

[ [ 0, 0, 0 ], [ 0, 0, -0.00705417 ], [ 0, 0, 0.00705417 ], [ 0, 0, 0 ], [ -0.00034009, 0.00059877, -0.00060725 ], [ 0.0006886, -0.00000485, -0.00060725 ], [ -0.0003485, -0.00059391, -0.00060725 ], [ -0.0006886, -0.00000485, 0.00060725 ], [ 0.00034009, 0.00059877, 0.00060725 ], [ 0.0003485, -0.00059391, 0.00060725 ] ]

0

7.771926

pbe

true

cc5312197c216ae6331b1450827a386f_149_Ta1Cu2Bi1S6

[ "Ge", "Rh", "U" ]

3

ABC

GeRhU

U1 Ge1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 3.335348, 0, 0 ], [ 0, 4.40017004, 0 ], [ 0, -2.20008502, 3.81065903 ] ]

agm001258986

[ [ 0.556418596263, 0, 0 ], [ 0.5552578618055201, -2.200085034601358e-8, 2.54043936603553 ], [ 2.22367154193148, 2.20008504200085, 1.2702196639644698 ] ]

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

[ "Rh", "Ge", "U" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.880401, 0, 0 ], [ 0, 5.492761, 0 ], [ 0, 0, 5.492761 ] ]

-24.906012

[ -0.205, -0.044, 1.472 ]

[ [ -0.00029467, 0, 0 ], [ 0.00130968, 0, 0 ], [ -0.00101501, 0, 0 ] ]

1.322986

4.364221

pbe

true

c8c8ed2bc6ff644e525286bbbb46a36c_187_U1Ge1Rh1

[ "Mo", "Ni", "Si" ]

12

ABC

MoNiSi

Mo1 Ni1 Si1

3

[ 1, 1, 1 ]

3

[ [ 6.019621275, 0, 0 ], [ 0, 3.609150191, 0 ], [ 0, 0, 7.044895249 ] ]

oqmd-6250511

[ [ 0.13144, 0.90229, 1.20265 ], [ 3.14125, 0.90229, 2.31979 ], [ 2.87838, 2.70686, 4.7251 ], [ 5.88819, 2.70686, 5.84224 ], [ 2.09731, 2.70686, 0.4664 ], [ 5.10712, 2.70686, 3.05604 ], [ 0.91251, 0.90229, 3.98885 ], [ 3.92232, 0.90229, 6.578490000000002 ], [ 4.35675, 2.70686, 0.8585600000000001 ], [ 1.34694, 2.70686, 2.66388 ], [ 4.67269, 0.90229, 4.38101 ], [ 1.66287, 0.90229, 6.18633 ] ]

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

[ "Mo", "Mo", "Mo", "Mo", "Ni", "Ni", "Ni", "Ni", "Si", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 23.81274048, 0, 0 ], [ 0, 25.6815453, 0 ], [ 0, 0, 20.33183268 ] ]

-93.2332

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

[ [ -0.02964, 0, -0.003938 ], [ -0.02964, 0, 0.003938 ], [ 0.02964, 0, -0.003938 ], [ 0.02964, 0, 0.003938 ], [ 0.006364, 0, -0.017674 ], [ 0.006364, 0, 0.017674 ], [ -0.006364, 0, -0.017674 ], [ -0.006364, 0, 0.017674 ], [ 0.001592, 0, 0.023385 ], [ 0.001592, 0, -0.023385 ], [ -0.001592, 0, 0.023385 ], [ -0.001592, 0, -0.023385 ] ]

-0.002377

null

pbe

true

e4148255111f14a2ee86fdd63029d188_62_Si4Ni4Mo4

[ "Ba", "Ge", "I", "Pd" ]

16

A8B4C3D

Ba8GeI4Pd3

Ba8 Ge1 Pd3 I4

4

[ 1, 1, 1 ]

3

[ [ 9.47609712, 0, 0 ], [ 0, 10.23025156, 0.53024613 ], [ -4.73804857, -4.73892467, 6.70147033 ] ]

agm004711864

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

[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ge", "Pd", "Pd", "Pd", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.5, 0.0625, 0.25, 0.1875 ]

[ [ 0.90147525, 0, 0 ], [ 0, 0.8619047, -0.00231235 ], [ 0, -0.00231232, 0.86331695 ] ]

-57.879381

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

[ [ -0.00076387, 0.00133364, -0.00038959 ], [ 0, 0.00224088, -0.00061198 ], [ 0, -0.00104468, 0.00061848 ], [ 0.00076387, 0.00133364, -0.00038959 ], [ -0.00076387, -0.00133364, 0.00038959 ], [ 0, 0.00104468, -0.00061848 ], [ 0, -0.00224088, 0.00061198 ], [ 0.00076387, -0.00133364, 0.00038959 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000006

6.650938

pbe

true

36f6f66a3a58f75f1909ed754dd1e961_166_Ba8Ge1Pd3I4

[ "Ac", "Au", "Ga" ]

16

A5B2C

Ac5Au2Ga

Ac10 Ga2 Au4

3

[ 1, 1, 1 ]

3

[ [ 7.34349217, 1e-8, -3.46651467 ], [ -1.63637726, 7.15885123, -3.46651463 ], [ 0.25447329, 0.31920477, 10.05059088 ] ]

agm005926279

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

[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ga", "Ga", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.625, 0.25, 0.125 ]

[ [ 1.0332184, 0.01083987, 0.01830648 ], [ 0.01083987, 1.0381742, 0.0229632 ], [ 0.01830648, 0.0229632, 1.0633574 ] ]

-68.044782

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

[ [ 0.00294827, -0.00247098, -0.00012451 ], [ 0.00306582, -0.00232352, 0.00012451 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00306582, 0.00232352, -0.00012451 ], [ -0.00196989, -0.00247098, 0.00219712 ], [ 0.00185234, 0.00232352, -0.00244614 ], [ 0.00196989, 0.00247098, -0.00219712 ], [ -0.00185234, -0.00232352, 0.00244614 ], [ -0.00294827, 0.00247098, 0.00012451 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00111698, -0.00089047, 0 ], [ 0.00070989, 0.00089047, -0.00086238 ], [ -0.00070989, -0.00089047, 0.00086238 ], [ -0.00111698, 0.00089047, 0 ] ]

0.00013

19.25598

pbe

true

1a1aeccf33864949b1b57d645a504dbd_140_Ac10Ga2Au4

[ "Li", "N", "O", "Ti" ]

5

A2BCD

LiN2OTi

Li1 Ti1 N2 O1

4

[ 1, 1, 1 ]

3

[ [ 4.00761239, 0, 0 ], [ 0, 4.00761239, 0 ], [ 0, 0, 3.85804038 ] ]

agm001726921

[ [ 0, 2.003806195, 0 ], [ 2.003806195, 0, 0 ], [ 2.003806195, 2.003806195, 1.92902019 ], [ 0, 0, 1.92902019 ], [ 0, 0, 0 ] ]

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

[ "N", "N", "Li", "O", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.8195235, 0, 0 ], [ 0, 0.8195235, 0 ], [ 0, 0, 0.54442465 ] ]

-33.475795

[ 0.718, 0.718, -0.001, 0.422, -0.133 ]

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

2.420499

1.213803

pbe

true

324d40a844a4b29eac795e3f6d5e28fa_123_Li1Ti1N2O1

[ "Br", "Ge", "Ir" ]

5

A3BC

Br3GeIr

Ge1 Ir1 Br3

3

[ 1, 1, 1 ]

3

[ [ 5.35940924, 0, 0 ], [ 0, 5.35940924, 0 ], [ 0, 0, 5.35940924 ] ]

agm002484194

[ [ 0, 0, 0 ], [ 2.67970462, 2.67970462, 2.67970462 ], [ 0, 2.67970462, 0 ], [ 0, 0, 2.67970462 ], [ 2.67970462, 0, 0 ] ]

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

[ "Ge", "Ir", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 2.7085848, 0, 0 ], [ 0, 2.7085848, 0 ], [ 0, 0, 2.7085848 ] ]

-13.804957

[ 0.011, 2.893, 0.113, 0.082, 0.096 ]

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

3.760674

8.489227

pbe

true

078c79b1b5350ef894e523755cb510fc_221_Ge1Ir1Br3

[ "Cl", "K", "Li", "O" ]

20

A6B2CD

Cl2KLiO6

K2 Li2 Cl4 O12

4

[ 1, 1, 1 ]

3

[ [ 7.26788579, -0.36999797, -0.04631706 ], [ -1.25701039, 7.16791373, -0.04631706 ], [ -1.7766616, -2.00929067, 6.57738427 ] ]

agm004945357

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

[ "K", "K", "Li", "Li", "Cl", "Cl", "Cl", "Cl", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.1, 0.6 ]

[ [ 0.7471587, 0.41540086, -0.22123913 ], [ 0.41540086, 0.8496434, -0.25020733 ], [ -0.22123902, -0.2502072, 0.8690463 ] ]

-86.744956

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

[ [ 0.00048617, -0.00042988, 0 ], [ -0.00048617, 0.00042988, 0 ], [ 0.00125114, -0.00110629, 0 ], [ -0.00125114, 0.00110629, 0 ], [ 0.00219707, 0.00254211, 0.00005845 ], [ -0.002254, -0.00249177, -0.00005845 ], [ -0.00219707, -0.00254211, -0.00005845 ], [ 0.002254, 0.00249177, 0.00005845 ], [ 0.00409247, -0.00163433, 0.00135776 ], [ 0.00212307, -0.00386159, -0.00135776 ], [ -0.00409247, 0.00163433, -0.00135776 ], [ -0.00212307, 0.00386159, 0.00135776 ], [ -0.00153136, 0.00166299, -0.00006062 ], [ -0.00183796, 0.00131624, 0.00006062 ], [ 0.00153136, -0.00166299, 0.00006062 ], [ 0.00183796, -0.00131624, -0.00006062 ], [ 0.0000234, 0.00096787, 0.00199448 ], [ -0.00095773, -0.00014172, -0.00199448 ], [ -0.0000234, -0.00096787, -0.00199448 ], [ 0.00095773, 0.00014172, 0.00199448 ] ]

0

pbe

true

630bc52b585f4d4c47a82273884cb86c_15_K2Li2Cl4O12

[ "Co", "Cr", "Hf", "V" ]

4

ABCD

CoCrHfV

Hf1 V1 Cr1 Co1

4

[ 1, 1, 1 ]

3

[ [ 4.28643917, 0, 0 ], [ 2.14321959, 3.71216521, 0 ], [ 2.14321959, 1.2373884, 3.49986293 ] ]

agm001406179

[ [ 2.1432195875, 1.2373884025000002, 0.8749657325 ], [ 4.286439175, 2.4747768050000003, 1.749931465 ], [ 0, 0, 0 ], [ 6.4296587625, 3.7121652075, 2.6248971975 ] ]

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

[ "Co", "V", "Hf", "Cr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.092724, 0, 0 ], [ 0, 3.092724, 0 ], [ 0, 0, 3.092724 ] ]

-36.030784

[ 0.106, 0.034, -0.014, -0.04 ]

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

0.078998

2.143491

pbe

true

1b8d7392109e90de8555e522e023607e_216_Hf1V1Cr1Co1

[ "K", "O", "Ti" ]

12

A4BC

KO4Ti

K2 Ti2 O8

3

[ 1, 1, 1 ]

3

[ [ 6.02960736, -0.10542649, -0.41247516 ], [ -0.11973343, 5.53023167, -0.30938144 ], [ -3.36885609, -3.05302719, 5.51999523 ] ]

agm002173347

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

[ "K", "K", "O", "O", "O", "O", "O", "O", "O", "O", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 1.2063934, -0.11232832, 0.08854599 ], [ -0.11232831, 1.0338753, 0.09217515 ], [ 0.08854606, 0.09217503, 1.0672033 ] ]

-79.329697

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

[ [ -0.00016716, -0.00065288, 0.00012613 ], [ 0.00016716, 0.00065288, -0.00012613 ], [ 0.00650925, 0.00389453, -0.00107784 ], [ 0.00069731, -0.00425585, -0.00247517 ], [ -0.00032204, 0.00245749, -0.00145668 ], [ 0.00276931, -0.00399298, 0.00179815 ], [ -0.00276931, 0.00399298, -0.00179815 ], [ 0.00032204, -0.00245749, 0.00145668 ], [ -0.00069731, 0.00425585, 0.00247517 ], [ -0.00650925, -0.00389453, 0.00107784 ], [ -0.00482483, 0.00369731, 0.0013471 ], [ 0.00482483, -0.00369731, -0.0013471 ] ]

0

pbe

true

59b06a63842b6b7de4afdee22fe1cef6_2_K2Ti2O8

[ "Hg", "O" ]

8

A5B3

Hg5O3

Hg5 O3

2

[ 1, 1, 1 ]

3

[ [ 6.31763949, 0.90189392, 0 ], [ -2.63727851, 5.81126167, 0 ], [ 0, 0, 18.62396747 ] ]

agm2000115974

[ [ 2.017607370090093, 3.6802128589096967, 8.119625376701359 ], [ -1.3777375559586116, 4.638858713779932, 8.843205809482221 ], [ 4.651836883890379, 1.3332560665263162, 8.843205809482221 ], [ 2.569916995739194, 1.0119212838940357, 11.566653384027116 ], [ -0.5289849962750369, 2.710836927995462, 11.566653384027116 ], [ 3.9125982677082587, 2.977974256043426, 7.942685952636853 ], [ 0.4064402324713484, 4.900160299819082, 7.942685952636853 ], [ 3.0694087808562878, 5.598749156763541, 9.671153838526914 ] ]

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

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

2023-11-16 06:57:59

[ 0.625, 0.375 ]

[ [ 0.11992088, 0.02301708, -0.00250231 ], [ 0.02301708, 0.14928652, -0.00456433 ], [ -0.00250239, -0.00456447, -0.3151456 ] ]

-17.169295

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

[ [ -0.00208336, -0.00380015, 0.00085829 ], [ 0.00243991, 0.00029295, 0.00009833 ], [ -0.00106521, 0.00221457, 0.00009833 ], [ -0.00061091, -0.00141024, -0.00027663 ], [ -0.00086038, -0.00127348, -0.00027663 ], [ -0.0010081, -0.00065073, -0.00147648 ], [ -0.00000645, -0.00119986, -0.00147648 ], [ 0.00319451, 0.00582694, 0.00245128 ] ]

0

pbe

true

9c474cec57a5ec6eaf18861660cf5d90_8_Hg5O3

[ "Cd", "Fe", "Zn" ]

4

A2BC

CdFeZn2

Zn2 Cd1 Fe1

3

[ 1, 1, 1 ]

3

[ [ 5.43946296, 0.00251067, 0.00452805 ], [ 2.66606655, 4.74129231, -0.00452806 ], [ -3.41735819, -3.4575927, 2.44018439 ] ]

agm004011048

[ [ 3.0374347625, -0.5415902699999999, 1.2223562175 ], [ 1.6507365575000001, 1.82780055, 1.2178281625 ], [ -3.2118519727434767, -3.337319125691587, 2.440184389746462 ], [ 3.8472585377434765, 2.2516279156915866, -4.746461700192135e-9 ] ]

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

[ "Cd", "Fe", "Zn", "Zn" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 7.996953, -0.36937279, -0.00998376 ], [ -0.36937279, 8.411907, 0.01705994 ], [ -0.00998376, 0.01705994, 8.648384 ] ]

-11.20051

[ -0.047, 2.358, -0.029, -0.029 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00499237, -0.00292181, 0 ], [ 0.00499237, 0.00292181, 0 ] ]

2.21174

2.146551

pbe

true

9c07e9a10e9d5efb58b619b49b9465c8_71_Zn2Cd1Fe1

[ "Cu", "P", "Rb", "S" ]

5

A2BCD

CuP2RbS

Rb1 Cu1 P2 S1

4

[ 1, 1, 1 ]

3

[ [ 4.63243242, 0, 0 ], [ 0, 4.63243242, 0 ], [ 0, 0, 5.08844034 ] ]

agm001764587

[ [ 0, 2.31621621, 0 ], [ 2.31621621, 0, 0 ], [ 0, 0, 2.54422017 ], [ 0, 0, 0 ], [ 2.31621621, 2.31621621, 2.54422017 ] ]

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

[ "P", "P", "S", "Cu", "Rb" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ -0.8461229, 0, 0 ], [ 0, -0.8461229, 0 ], [ 0, 0, -1.0961149 ] ]

-18.099951

[ 0.164, 0.164, 0.038, 0.033, 0.007 ]

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

0.81908

3.88863

pbe

true

8f14bf8cb43b1d49dc5a76a6bed58880_123_Rb1Cu1P2S1

[ "Ba", "C", "Ti" ]

5

A3BC

BaCTi3

Ba1 Ti3 C1

3

[ 1, 1, 1 ]

3

[ [ 4.93505389, 0, 0 ], [ 0, 4.93505389, 0 ], [ 0, 0, 4.93505389 ] ]

agm002432281

[ [ 2.467526945, 2.467526945, 2.467526945 ], [ 0, 0, 0 ], [ 0, 2.467526945, 0 ], [ 0, 0, 2.467526945 ], [ 2.467526945, 0, 0 ] ]

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

[ "C", "Ba", "Ti", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.04132833, 0, 0 ], [ 0, 0.04132833, 0 ], [ 0, 0, 0.04132833 ] ]

-19.527909

[ -0.201, 0.005, 0.574, 0.348, 0.702 ]

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

1.763743

8.317437

pbe

true

dc9419626c1ceb870cc3d25024ec7b07_221_Ba1Ti3C1

[ "As", "Ba", "Pu", "U" ]

12

A6B3C2D

As6Ba3Pu2U

Ba3 Pu2 U1 As6

4

[ 1, 1, 1 ]

3

[ [ 7.54359979, -0.00072372, 0.0007439 ], [ -3.77059069, 6.53364708, 0.0007439 ], [ -1.25766707, -2.17763657, 7.40287828 ] ]

agm004648407

[ [ -2.487033222630378, 4.340351020283696, 3.70218304 ], [ 5.002375252630378, 0.014935769716303726, 3.70218304 ], [ 1.257671015, 2.1776433949999996, 3.70218304 ], [ 0.004815621775000685, 4.353207851457132, 0.0007439000000000001 ], [ 3.768193478224999, 2.179715508542868, 0.0007439 ], [ 0, 0, 0 ], [ 3.7331865523617473, 2.2468903030014924, 5.929752596906728 ], [ 2.5565571585652695, 4.426650330496831, 1.483901383490712 ], [ -1.2178445223617471, 2.108396486998507, 1.474613483093272 ], [ 0.08049508195187444, 4.356457092410481, 5.929752596906728 ], [ -0.04121512856526936, -0.07136354049683158, 5.9204646965092875 ], [ 2.4348469480481256, -0.0011703024104810981, 1.474613483093272 ] ]

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

[ "Ba", "Ba", "Ba", "Pu", "Pu", "U", "As", "As", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.16666666666666666, 0.08333333333333333 ]

[ [ 1.1123794, 0.00458211, 0.0005063 ], [ 0.00458211, 1.117667, 0.00087665 ], [ 0.00050636, 0.00087676, 0.99260885 ] ]

-85.233919

[ -0.024, -0.024, -0.024, 4.976, 4.976, 0.978, -0.102, -0.103, -0.102, -0.102, -0.103, -0.102 ]

[ [ -0.00247696, 0.00143054, 0 ], [ 0.00247696, -0.00143054, 0 ], [ 0, 0, 0 ], [ 0.0014419, -0.00083275, 0 ], [ -0.0014419, 0.00083275, 0 ], [ 0, 0, 0 ], [ 0.00002036, 0.00164052, 0.00296867 ], [ 0.00142977, 0.00247563, 0.00214592 ], [ -0.00002036, -0.00164052, -0.00296867 ], [ 0.00141079, 0.0008375, 0.00296867 ], [ -0.00142977, -0.00247563, -0.00214592 ], [ -0.00141079, -0.0008375, -0.00296867 ] ]

10.000573

34.372894

pbe

true

197e4bc863582894a8fdeb4450cd2492_12_Ba3Pu2U1As6

[ "Ba", "Be", "H", "Ru" ]

5

A2BCD

BaBeH2Ru

Ba1 Be1 Ru1 H2

4

[ 1, 1, 1 ]

3

[ [ 3.7345922, 0, 0 ], [ 0, 7.2870402, 0 ], [ 0, 0, 3.7345922 ] ]

agm001459435

[ [ 1.8672961, 3.6435201, 1.8672961 ], [ 0, 3.6435201, 0 ], [ 0, 0, 1.8672961 ], [ 1.8672961, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Ru", "Ba", "H", "H", "Be" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 4.938339, 0, 0 ], [ 0, 1.2550819, 0 ], [ 0, 0, 4.938339 ] ]

-15.110854

[ 0, 0, 0, 0, 0 ]

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

0

1.939078

pbe

true

5f7accd2225fccb15dbcded73e03e8d6_123_Ba1Be1Ru1H2

[ "Ga", "Ge", "Mg", "Ru" ]

9

A3B3C2D

Ga3Ge2Mg3Ru

Mg3 Ga3 Ge2 Ru1

4

[ 1, 1, 1 ]

3

[ [ 3.50932059, 0, 0 ], [ 0, 7.26444042, 0 ], [ 0, -3.63222022, 6.29118995 ] ]

agm002376225

[ [ 0, 0, 0 ], [ 1.754660295, -4.2988869435704216e-8, 4.194126654303966 ], [ 1.754660295, 3.632220242988869, 2.0970632956960333 ], [ 0, -2.2465819266070537, 3.89119403077436 ], [ 0, 0.8609436208438113, 6.29118995 ], [ 0, 1.3856382857632419, 2.3999959192256397 ], [ 1.754660295, 2.6935872679240975, 4.665430016994025 ], [ 1.754660295, 1.877265869320174, 0 ], [ 1.754660295, 6.325807482755727, 1.6257599330059744 ] ]

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

[ "Ru", "Ge", "Ge", "Mg", "Mg", "Mg", "Ga", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.2222222222222222, 0.3333333333333333, 0.1111111111111111 ]

[ [ 3.6614254, 0, 0 ], [ 0, 3.4398816, 0 ], [ 0, 0, 3.4398816 ] ]

-34.208259

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.0018064, 0.00312877 ], [ 0, 0.0036128, 0 ], [ 0, -0.0018064, -0.00312877 ], [ 0, -0.00100971, -0.00174887 ], [ 0, 0.00201942, 0 ], [ 0, -0.00100971, 0.00174887 ] ]

0.000015

5.100421

pbe

true

10ec9dd06c0809acf344af6dcd27fdb4_189_Mg3Ga3Ge2Ru1

[ "Ce", "Cu", "Pu", "Si" ]

7

A2B2C2D

Ce2Cu2PuSi2

Ce2 Pu1 Cu2 Si2

4

[ 1, 1, 1 ]

3

[ [ 4.17706828, 0, 0 ], [ 2.08853414, 3.61744725, 0 ], [ 2.08853414, 1.20581575, 9.04758513 ] ]

agm004546954

[ [ 2.088536249419482, 1.2058169678739075, 5.268188693452787 ], [ 6.265600310580519, 3.6174460321260926, 3.779396436547213 ], [ 0, 0, 0 ], [ 4.177068300885342, 2.4116315120581575, 1.9297261372644217 ], [ 4.177068259114659, 2.4116314879418423, 7.117858992735578 ], [ 6.265604508534141, 3.61744845581575, 7.14917006107082 ], [ 2.08853205146586, 1.2058145441842498, 1.8984150689291792 ] ]

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

[ "Ce", "Ce", "Pu", "Cu", "Cu", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.2857142857142857, 0.14285714285714285, 0.2857142857142857 ]

[ [ -1.6244334, 0, 0 ], [ 0, -1.6244334, 0 ], [ 0, 0, -1.9492184 ] ]

-47.832063

[ 0.621, 0.621, 5.206, 0.015, 0.015, -0.034, -0.034 ]

[ [ 0, 0, -0.00343937 ], [ 0, 0, 0.00343937 ], [ 0, 0, 0 ], [ 0, 0, -0.00059008 ], [ 0, 0, 0.00059008 ], [ 0, 0, -0.00220192 ], [ 0, 0, 0.00220192 ] ]

6.97992

18.403889

pbe

true

9e63fa1ac1e246ccda700e740439b825_166_Ce2Pu1Cu2Si2

[ "Co", "Cr" ]

5

A4B

CoCr4

Cr4 Co1

2

[ 1, 1, 1 ]

3

[ [ -3.15877198, 3.15877196, 1.43429148 ], [ 3.15877198, -3.15877196, 1.43429148 ], [ 3.15877196, 3.15877198, -1.43429148 ] ]

agm005419329

[ [ 0.6844562870686878, 1.9301308463296123, 1.43429148 ], [ 2.4743156729313127, 1.228641133670388, -1.898042884203619e-17 ], [ 1.2286411452581072, 3.8432282986564075, -1.4342914665798637e-8 ], [ 1.930130814741893, -0.6844563186564073, 1.4342914943429146 ], [ 0, 0, 0 ] ]

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

[ "Cr", "Cr", "Cr", "Cr", "Co" ]

2023-11-16 06:57:59

[ 0.2, 0.8 ]

[ [ 4.4623294, 0.00000424, 0 ], [ -0.00000424, 4.4623294, 0 ], [ 0, 0, 4.5706105 ] ]

-45.070163

[ 0.163, 0.163, 0.163, 0.163, 1.119 ]

[ [ 0.00159457, 0.00290589, 0 ], [ -0.00159457, -0.00290589, 0 ], [ -0.00290589, 0.00159457, 0 ], [ 0.00290589, -0.00159457, 0 ], [ 0, 0, 0 ] ]

1.777597

5.622867

pbe

true

cf80f8e802f2f0c73e00b3dee8bc871e_87_Cr4Co1

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

10

A6B3C

La6NdSm3

La6 Nd1 Sm3

3

[ 1, 1, 1 ]

3

[ [ 8.97031, 2.1e-7, 4.76026221 ], [ 3.22209366, 8.3716538, 4.76026214 ], [ 2.24156224, 1.5391205, 6.60799145 ] ]

agm005968287

[ [ 10.588919398845928, 5.291162383573142, 8.994885923625903 ], [ 5.591734468597929, 7.98168025498269, 7.323386612566309 ], [ 6.574609705681078, 2.3515735385152547, 5.793513169068046 ], [ 3.7705056575851943, 4.565435321076452, 7.540105323228042 ], [ 8.54896711676743, 1.8789880774534995, 9.097018172876073 ], [ 7.702893128562701, 7.303506236451681, 10.624576988196385 ], [ 11.636709932146145, 7.990098632641592, 10.567671444280466 ], [ 6.661228758639301, 4.573790361648088, 9.111540380055036 ], [ 8.028637731527029, 5.512692891051774, 6.534752190540137 ], [ 3.06561899659875, 2.1049416906482907, 5.055115484375465 ] ]

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

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

2023-11-16 06:57:59

[ 0.6, 0.1, 0.3 ]

[ [ 1.7691609, -0.03162598, 0.08679586 ], [ -0.03162603, 1.7935059, 0.05959636 ], [ 0.08679584, 0.05959639, 1.6516614 ] ]

-46.62323

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

[ [ 0.00190201, 0.00129831, 0.00261382 ], [ -0.00322672, 0.00130872, -0.00010404 ], [ 0.00005121, -0.00348147, -0.00010996 ], [ 0.00189765, 0.00096364, 0.00259523 ], [ -0.00303537, 0.00142487, 0.00014549 ], [ -0.00025472, -0.0033446, -0.00011677 ], [ -0.00164937, -0.0011325, 0.0031081 ], [ 0.00061998, 0.0004257, -0.00116831 ], [ 0.00223939, 0.00153763, -0.00421994 ], [ 0.00145595, 0.00099969, -0.00274361 ] ]

-0.000268

18.971226

pbe

true

bef8e9afe6d762bbd90dcf9cbeeadecf_146_La6Nd1Sm3

[ "Mg", "Pu", "Ru" ]

3

ABC

MgPuRu

Mg1 Pu1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.225444308, 3.225444308 ], [ 3.225444308, 0, 3.225444308 ], [ 3.225444308, 3.225444308, 0 ] ]

oqmd-6931850

[ [ 0, 0, 0 ], [ 1.61272, 1.61272, 1.61272 ], [ 3.22544, 3.22544, 3.22544 ] ]

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

[ "Mg", "Pu", "Ru" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 26.14812039, 0, 0 ], [ 0, 26.14812039, 0 ], [ 0, 0, 26.14812039 ] ]

-22.4299

[ 0.06, 5.302, -0.478 ]

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

5.33616

null

pbe

false

8c21ce2cc4cfe0adc65a1715483445db_216_Pu1Mg1Ru1

[ "Bi", "La", "Pu" ]

4

A2BC

Bi2LaPu

La1 Pu1 Bi2

3

[ 1, 1, 1 ]

3

[ [ 3.84403357, 0, 0 ], [ 0, 3.84403357, 0 ], [ 0, 0, 8.39145576 ] ]

agm001159739

[ [ 1.922016785, 1.922016785, 4.19572788 ], [ 0, 0, 6.365364696346298 ], [ 0, 0, 2.0260910636537015 ], [ 1.922016785, 1.922016785, 0 ] ]

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

[ "La", "Bi", "Bi", "Pu" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.0141282, 0, 0 ], [ 0, 2.0141282, 0 ], [ 0, 0, 2.200582 ] ]

-29.264145

[ -0.025, 0.068, 0.068, -5.519 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00149364 ], [ 0, 0, -0.00149364 ], [ 0, 0, 0 ] ]

-5.828138

12.340294

pbe

true

ab92ef775a1656b0313bb06985e0eab7_123_La1Pu1Bi2

[ "Eu", "Ta" ]

2

AB

EuTa

Eu1 Ta1

2

[ 1, 1, 1 ]

3

[ [ 0, 3.057685, 3.057685 ], [ 3.057685, 0, 3.057685 ], [ 3.057685, 3.057685, 0 ] ]

oqmd-3710234

[ [ 0, 0, 0 ], [ 3.05768, 3.05768, 3.05768 ] ]

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

[ "Eu", "Ta" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 3.56698, 0, 0 ], [ 0, 3.56698, 0 ], [ 0, 0, 3.56698 ] ]

-9.70589

[ 0.57, 1.38 ]

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

2.27714

null

pbe

false

7842094ba7286ae4647239be95aec58b_225_Eu1Ta1

[ "Ni", "Pa" ]

7

A6B

Ni6Pa

Pa1 Ni6

2

[ 1, 1, 1 ]

3

[ [ 5.26324524, 0, 0 ], [ 0, 5.26324524, 0 ], [ 0, 0, 5.26324524 ] ]

agm003299378

[ [ 0, 0, 0 ], [ 1.0325655041807555, 2.63162262, 2.63162262 ], [ 2.63162262, 2.63162262, 4.230679735819244 ], [ 2.63162262, 2.63162262, 1.0325655041807555 ], [ 2.63162262, 1.0325655041807555, 2.63162262 ], [ 2.63162262, 4.230679735819244, 2.63162262 ], [ 4.230679735819244, 2.63162262, 2.63162262 ] ]

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

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

2023-11-16 06:57:59

[ 0.8571428571428571, 0.14285714285714285 ]

[ [ -6.9570265, 0, 0 ], [ 0, -6.9570265, 0 ], [ 0, 0, -6.9570265 ] ]

-36.413409

[ -1.741, 0.752, 0.752, 0.752, 0.752, 0.752, 0.752 ]

[ [ 0, 0, 0 ], [ -0.00413499, 0, 0 ], [ 0, 0, 0.00413499 ], [ 0, 0, -0.00413499 ], [ 0, -0.00413499, 0 ], [ 0, 0.00413499, 0 ], [ 0.00413499, 0, 0 ] ]

2.331223

14.775173

pbe

true

7743dd1d47abef56d79888d291b124a8_221_Pa1Ni6

[ "Pt", "Sb", "Tc" ]

4

A2BC

PtSb2Tc

Tc1 Sb2 Pt1

3

[ 1, 1, 1 ]

3

[ [ 8.26592422, -0.03219298, -0.01909183 ], [ 7.60592315, 3.23673796, -0.01909183 ], [ 7.60592315, 1.53564499, 2.84932125 ] ]

agm004295445

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[ "Pt", "Sb", "Sb", "Tc" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

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-0.000631

3.903586

pbe

true

0a0f84b98f767bed79930dd8dcd8257a_166_Tc1Sb2Pt1

[ "As", "Pt", "Zn" ]

4

A2BC

As2PtZn

Zn1 As2 Pt1

3

[ 1, 1, 1 ]

3

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agm004294582

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[ "As", "As", "Pt", "Zn" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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-16.513804

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0

1.406416

pbe

true

614d1dbcd713cd305528a01bb6e4c816_65_Zn1As2Pt1

[ "Au", "Mg", "Pm", "Si" ]

10

A4B3C2D

Au3MgPm2Si4

Pm2 Mg1 Si4 Au3

4

[ 1, 1, 1 ]

3

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agm004521806

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[ "Pm", "Pm", "Mg", "Si", "Si", "Si", "Si", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.3, 0.1, 0.2, 0.4 ]

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0

3.110578

pbe

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89f56f067f4fad9352c2fa0edf4482c7_115_Pm2Mg1Si4Au3

[ "Ir", "O", "P", "Pr", "Ru" ]

8

A2B2C2DE

IrO2P2Pr2Ru

Ir1 O2 P2 Pr2 Ru1

5

[ 1, 1, 1 ]

3

[ [ 4.036439481, 0, 0 ], [ 0, 4.036439481, 0 ], [ 0, 0, 8.343596535 ] ]

oqmd-9806401

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

[ "Ir", "O", "O", "P", "P", "Pr", "Pr", "Ru" ]

2024-11-01 00:00:00

[ 0.125, 0.25, 0.25, 0.25, 0.125 ]

[ [ 13.47214781, 0, 0 ], [ 0, 13.47214781, 0 ], [ 0, 0, 16.30290364 ] ]

-64.1492

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0.003848

null

pbe

false

87a643e6175fdd16280839e96a4c62f5_115_Pr2P2Ir1Ru1O2

[ "Ca", "Cr", "Ge", "O" ]

80

A12B3C3D2

Ca3Cr2Ge3O12

Ca3 Cr2 Ge3 O12

4

[ 1, 1, 1 ]

3

[ [ -6.13907867, 6.13907867, 6.13907867 ], [ 6.13907867, -6.13907867, 6.13907867 ], [ 6.13907867, 6.13907867, -6.13907867 ] ]

oqmd-9985381

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

[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.15, 0.1, 0.15, 0.6 ]

[ [ 51.87692893, 0, 0 ], [ 0, 51.87692893, 0 ], [ 0, 0, 51.87692893 ] ]

-558.872

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23.9997

null

pbe

false

509c77ceaa626e9aeba2a3728c96bf54_230_Ca12Cr8Ge12O48

[ "Dy", "La", "Li", "Se" ]

8

A4B2CD

DyLaLi2Se4

Li2 La1 Dy1 Se4

4

[ 1, 1, 1 ]

3

[ [ 4.18643141, 0, 0 ], [ 0, 7.25865114, 0.12263061 ], [ 0, -2.52365301, 6.46033445 ] ]

agm004822267

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

[ "Li", "Li", "La", "Dy", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.25, 0.5 ]

[ [ 0.21690015, 0, 0 ], [ 0, 0.262179, -0.05578128 ], [ 0, -0.05578121, 0.38950768 ] ]

-40.923974

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

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0

pbe

true

d20417b144a5379e7a208afbdb10cf95_10_Li2La1Dy1Se4

[ "La", "Ru", "Y" ]

6

A4BC

LaRuY4

La1 Y4 Ru1

3

[ 1, 1, 1 ]

3

[ [ 0, 4.44434923, 4.44434923 ], [ 4.44434923, 0, 4.44434923 ], [ 4.44434923, 4.44434923, 0 ] ]

agm005433678

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

[ "La", "Y", "Y", "Y", "Y", "Ru" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 2.7911983, 0, 0 ], [ 0, 2.7911983, 0 ], [ 0, 0, 2.7911983 ] ]

-35.942968

[ 0.122, 0.113, 0.113, 0.113, 0.113, 0.256 ]

[ [ 0, 0, 0 ], [ -0.00171329, 0.00171329, 0.00171329 ], [ 0.00171329, 0.00171329, -0.00171329 ], [ 0.00171329, -0.00171329, 0.00171329 ], [ -0.00171329, -0.00171329, -0.00171329 ], [ 0, 0, 0 ] ]

1.364908

11.320378

pbe

true

1b70880b1cedb9adeeff01de7e2f8df2_216_La1Y4Ru1

[ "Bi", "O", "Re" ]

8

A2BC

BiORe2

Re4 Bi2 O2

3

[ 1, 1, 1 ]

3

[ [ 4.72906897, 0, 0 ], [ 0, 4.72906897, 0 ], [ 2.36453448, 2.36453448, 6.77529992 ] ]

agm002871786

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

[ "Re", "Re", "Re", "Re", "Bi", "Bi", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ -0.2567693, 0, 0 ], [ 0, -0.2567693, 0 ], [ 0, 0, 0.7740616 ] ]

-63.19566

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

[ [ 0.02842968, 0, 0 ], [ -0.02842968, 0, 0 ], [ 0, -0.02842968, 0 ], [ 0, 0.02842968, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

5.662772

pbe

true

ac3a7f42d5e9e8f4328c62276928324d_122_Re4Bi2O2

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

6

ABC

CdFI

Cd2 I2 F2

3

[ 1, 1, 1 ]

3

[ [ 4.04437136, 0, 0 ], [ 0, 6.42210807, 0.02050953 ], [ 0, -2.39922727, 6.81019571 ] ]

agm003611029

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.43083957, 0, 0 ], [ 0, 0.32627815, -0.00758108 ], [ 0, -0.00758105, 0.30091712 ] ]

-16.83295

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

[ [ 0, -0.00146858, -0.0019542 ], [ 0, 0.00146858, 0.0019542 ], [ 0, 0.00097253, -0.00054235 ], [ 0, -0.00097253, 0.00054235 ], [ 0, 0.00167458, -0.0019484 ], [ 0, -0.00167458, 0.0019484 ] ]

-0

0

pbe

true

b9ec462321a2b1b2524da68105cb1d9e_11_Cd2I2F2

[ "C", "In", "Li" ]

6

ABC

CInLi

Li2 In2 C2

3

[ 1, 1, 1 ]

3

[ [ 2.96104465, -3.18630397, 0 ], [ 2.96104465, 3.18630397, 0 ], [ 0, 0, 5.19632438 ] ]

agm003090360

[ [ 2.96104465, -1.5931519849999998, 1.5496584571053353 ], [ 2.96104465, 1.593151985, 3.646665922894665 ], [ 1.480522325, 0, 2.59816219 ], [ 4.441566975, 2.220446049250313e-16, 2.59816219 ], [ 1.480522325, 1.593151985, 0 ], [ 1.480522325, -1.593151985, 0 ] ]

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

[ "C", "C", "Li", "Li", "In", "In" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.7235937, 0, 0 ], [ 0, 1.778895, 0 ], [ 0, 0, -0.32840285 ] ]

-22.93695

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

[ [ 0, 0, -0.0301179 ], [ 0, 0, 0.0301179 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

0.217643

pbe

true

ef7acc16f1397d3e9cb0ec823ada96ec_67_Li2In2C2

[ "Cr", "N", "Se" ]

5

A3BC

Cr3NSe

Cr3 Se1 N1

3

[ 1, 1, 1 ]

3

[ [ 3.8847058, 0, 0 ], [ 0, 3.8847058, 0 ], [ 0, 0, 3.8847058 ] ]

agm002536259

[ [ 0, 1.9423529, 0 ], [ 0, 0, 1.9423529 ], [ 1.9423529, 0, 0 ], [ 1.9423529, 1.9423529, 1.9423529 ], [ 0, 0, 0 ] ]

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

[ "Cr", "Cr", "Cr", "Se", "N" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.38721082, 0, 0 ], [ 0, 0.38721082, 0 ], [ 0, 0, 0.38721082 ] ]

-40.758083

[ 0.95, 1.265, 0.967, -0.017, -0.076 ]

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

3.303104

3.847858

pbe

true

cb3670e298fdcbb74fedd13c37d322b8_221_Cr3Se1N1

[ "Cr", "Rh", "V" ]

4

A2BC

Cr2RhV

V1 Cr2 Rh1

3

[ 1, 1, 1 ]

3

[ [ 3.96622755, 0, 0 ], [ 0, 3.60354056, 0 ], [ 0, 0, 3.60354056 ] ]

agm001249143

[ [ 0, 0, 1.80177028 ], [ 0, 1.80177028, 0 ], [ 1.983113775, 1.80177028, 1.80177028 ], [ 1.983113775, 0, 0 ] ]

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

[ "Cr", "Cr", "Rh", "V" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 9.005526, 0, 0 ], [ 0, 9.716371, 0 ], [ 0, 0, 9.716371 ] ]

-35.487974

[ 0, 0, 0, 0 ]

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

0.000224

7.300474

pbe

true

f1af6dc2b95f828a1dda8abdd9dec5da_123_V1Cr2Rh1

[ "Ga", "Pr", "Sm" ]

8

A2BC

GaPrSm2

Pr2 Sm4 Ga2

3

[ 1, 1, 1 ]

3

[ [ 4.29468499, 0.001074, 0 ], [ -2.14648071, 6.11467265, 0 ], [ 0, 0, 9.28757531 ] ]

agm003619262

[ [ 2.1485557517201106, 5.385070999767157, 2.3218938275 ], [ -0.0003514717201096878, 0.7306756502328435, 6.965681482499999 ], [ 0.0002830319457679323, 4.34993585039579, 5.140234467654615 ], [ 2.1479212480542325, 1.7658107996042105, 4.147340842345385 ], [ 0.0002830319457679323, 4.34993585039579, 8.791128497345385 ], [ 2.1479212480542325, 1.7658107996042105, 0.4964468126546149 ], [ 2.147801831690343, 3.04665624575337, 6.965681482499999 ], [ 0.0004024483096568645, 3.0690904042466305, 2.3218938275 ] ]

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

[ "Pr", "Pr", "Sm", "Sm", "Sm", "Sm", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.96678007, -0.02867427, 0 ], [ -0.02867434, 0.92161053, 0 ], [ 0, 0, 0.73962057 ] ]

-36.403652

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

[ [ -0.00099043, 0.00284424, 0 ], [ 0.00099043, -0.00284424, 0 ], [ 0.00003222, 0.00279268, 0.0018771 ], [ -0.00003222, -0.00279268, -0.0018771 ], [ 0.00003222, 0.00279268, -0.0018771 ], [ -0.00003222, -0.00279268, 0.0018771 ], [ -0.00027223, 0.00049703, 0 ], [ 0.00027223, -0.00049703, 0 ] ]

0.003073

12.654828

pbe

true

d38d44c0cee6b163b22ddfa0c4bb0f35_63_Pr2Sm4Ga2

[ "As", "K", "P", "U" ]

7

A2B2C2D

As2K2PU2

K2 U2 As2 P1

4

[ 1, 1, 1 ]

3

[ [ 5.16157885, 0, 0 ], [ 0, 5.16157885, 0 ], [ -2.58078942, -2.58078942, 8.34895595 ] ]

agm004543328

[ [ 1.9134928602125595e-9, 1.9134928602125595e-9, 3.195133586547551 ], [ 2.5807894280865065, 2.5807894280865065, 5.153822363452449 ], [ 0, 2.580789425, 0 ], [ 2.580789425, 0, 0 ], [ -0.0000025768196275063853, 0.0000025847592221597855, 6.628732557625787 ], [ 2.5807920068196273, 2.580786845240777, 1.7202233923742132 ], [ 0, 0, 0 ] ]

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

[ "K", "K", "U", "U", "As", "As", "P" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.2857142857142857, 0.14285714285714285, 0.2857142857142857 ]

[ [ 0.95927477, 0, 0 ], [ 0, 0.95927477, 0 ], [ 0, 0, 0.94948256 ] ]

-42.64166

[ -0.001, -0.001, 2.19, 2.19, -0.081, -0.081, -0.088 ]

[ [ 0, 0, 0.00078857 ], [ 0, 0, -0.00078857 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00040331 ], [ 0, 0, -0.00040331 ], [ 0, 0, 0 ] ]

4.512209

7.351887

pbe

true

b8b8fa4abef0188bc97e8b3f305ca22f_139_K2U2As2P1

[ "Ba", "Cd", "Rh", "Tl" ]

5

A2BCD

BaCdRhTl2

Ba1 Tl2 Cd1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 5.34247584, 0, 0 ], [ 0, 5.34247584, 0 ], [ 0, 0, 5.89096186 ] ]

agm001633769

[ [ 0, 2.67123792, 0 ], [ 2.67123792, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.94548093 ], [ 2.67123792, 2.67123792, 2.94548093 ] ]

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

[ "Tl", "Tl", "Rh", "Ba", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 4.3563566, 0, 0 ], [ 0, 4.3563566, 0 ], [ 0, 0, 4.55718 ] ]

-15.615017

[ 0, 0, 0, 0, 0 ]

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

0

2.044605

pbe

true

1104a072b9b1c7a3fbd4e4a2b30d9170_123_Ba1Tl2Cd1Rh1

[ "Ba", "F", "I", "O" ]

5

A2BCD

BaF2IO

Ba1 I1 O1 F2

4

[ 1, 1, 1 ]

3

[ [ 5.01374616, 0, 0 ], [ 0, 5.01374616, 0 ], [ 0, 0, 5.68447699 ] ]

agm001699707

[ [ 2.50687308, 2.50687308, 2.842238495 ], [ 0, 0, 0 ], [ 0, 0, 2.842238495 ], [ 0, 2.50687308, 0 ], [ 2.50687308, 0, 0 ] ]

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

[ "I", "Ba", "O", "F", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 2.0610092, 0, 0 ], [ 0, 2.0610092, 0 ], [ 0, 0, 1.3233691 ] ]

-19.39895

[ 0.812, -0.007, 1.227, 0.1, 0.1 ]

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

3.000006

0.654308

pbe

true

682d019ad2ef83c5bd2224594e670da0_123_Ba1I1O1F2

[ "C", "Cu", "Ni", "Rh" ]

5

A2BCD

CCuNi2Rh

Cu1 Ni2 Rh1 C1

4

[ 1, 1, 1 ]

3

[ [ 3.76897396, 0, 0 ], [ 0, 3.76897396, 0 ], [ 0, 0, 3.98473051 ] ]

agm001654580

[ [ 0, 1.88448698, 0 ], [ 1.88448698, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 1.992365255 ], [ 1.88448698, 1.88448698, 1.992365255 ] ]

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

[ "Ni", "Ni", "C", "Rh", "Cu" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -1.1086023, 0, 0 ], [ 0, -1.1086023, 0 ], [ 0, 0, -1.465399 ] ]

-31.710889

[ 0, 0, 0, 0, 0 ]

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

0

1.470271

pbe

true

1499d4bda44d92a19a980b239c2cc1d0_123_Cu1Ni2Rh1C1

[ "Ca", "Tm", "V" ]

3

ABC

CaTmV

Ca1 Tm1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.634247, 3.634247 ], [ 3.634247, 0, 3.634247 ], [ 3.634247, 3.634247, 0 ] ]

oqmd-3167540

[ [ 1.817119999999998, 1.817119999999998, 1.817119999999998 ], [ 5.45137, 5.45137, 5.45137 ], [ 0, 0, 0 ] ]

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

[ "Ca", "Tm", "V" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.75155, 0, 0 ], [ 0, 1.75155, 0 ], [ 0, 0, 1.75155 ] ]

-12.8747

[ 0, 0, 0 ]

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

4.15168

null

pbe

false

a544c796bef982433aac57085bbd058a_216_Ca1Tm1V1

[ "Cd", "Cu", "Sc" ]

8

A2BC

Cd2CuSc

Sc2 Cd4 Cu2

3

[ 1, 1, 1 ]

3

[ [ 7.83974786, 0, 0 ], [ 0, 7.83974786, 0 ], [ 3.91987393, 3.91987393, 2.78481643 ] ]

agm002886986

[ [ 3.91987393, 3.91987393, 0 ], [ 3.91987393, 7.83974786, 1.392408215 ], [ 0, 0, 0 ], [ 7.83974786, 3.91987393, 1.392408215 ], [ 6.249786941523393, 1.959936965, 0.6962041075 ], [ 1.5899609184766077, 5.879810895, 0.6962041075 ], [ 5.879810895, 5.509834848476608, 2.0886123225 ], [ 9.799684825, 10.169660871523392, 2.0886123225 ] ]

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

[ "Sc", "Sc", "Cu", "Cu", "Cd", "Cd", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -0.80839306, 0, 0 ], [ 0, -0.80839306, 0 ], [ 0, 0, -0.7392248 ] ]

-23.742925

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00640283, 0, 0 ], [ -0.00640283, 0, 0 ], [ 0, -0.00640283, 0 ], [ 0, 0.00640283, 0 ] ]

-0

6.763503

pbe

true

6cb3d21c08ae768d9d714f42b7ef958c_122_Sc2Cd4Cu2

[ "In", "Mo", "Y" ]

4

A2BC

In2MoY

Y1 In2 Mo1

3

[ 1, 1, 1 ]

3

[ [ 4.35458913, 0, 0 ], [ 0, 4.34301932, 0 ], [ 0, 0, 4.60789426 ] ]

agm003879860

[ [ 0, 0, 0 ], [ 2.177294565, 2.17150966, 0 ], [ 2.177294565, 0, 2.30394713 ], [ 0, 2.17150966, 2.30394713 ] ]

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

[ "In", "In", "Mo", "Y" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.704561, 0, 0 ], [ 0, 5.3408804, 0 ], [ 0, 0, 5.5292897 ] ]

-22.424781

[ -0.007, -0.007, 0.231, -0.009 ]

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

0.22777

2.95078

pbe

true

3becbfd77f287fc9a1f60738ed644e11_47_Y1In2Mo1

[ "In", "Li", "Ni", "O" ]

12

A6B3C2D

In2Li3NiO6

Li3 In2 Ni1 O6

4

[ 1, 1, 1 ]

3

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agm004624367

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2023-11-16 06:57:59

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[ "Ti", "Pt", "La", "La", "La" ]

2023-11-16 06:57:59

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A4B2CD

DyNa2Te4Y

Na2 Dy1 Y1 Te4

4

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3

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agm004816902

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2023-11-16 06:57:59

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A8B2CD

NdO8TlW2

Nd4 O32 Tl4 W8

4

[ 1, 1, 1 ]

3

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mp-1210136

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2019-01-12 12:44:03

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0

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pbe

true

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[ "C", "Cd" ]

8

A3B

CCd3

Cd6 C2

2

[ 1, 1, 1 ]

3

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agm005494574

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

[ "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "C", "C" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

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3.009319

pbe

true

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[ "B", "F", "Li" ]

4

A2BC

B2FLi

Li1 B2 F1

3

[ 1, 1, 1 ]

3

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agm002690602

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[ "B", "B", "Li", "F" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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0

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pbe

true

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[ "B", "Ho", "I" ]

10

A5B4C

BHo4I5

Ho4 B1 I5

3

[ 1, 1, 1 ]

3

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agm003656436

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[ "Ho", "Ho", "Ho", "Ho", "B", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

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pbe

true

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[ "Ba", "O", "P" ]

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A3BC

Ba3OP

Ba6 P2 O2

3

[ 1, 1, 1 ]

3

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[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "P", "P", "O", "O" ]

2023-11-16 06:57:59

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3.08555

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0b9dab6f8637eed74b8ef7d4ef004d45_12_Ba6P2O2

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5

A3BC

CoNa3P

Na3 Co1 P1

3

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3

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agm002543026

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[ "P", "Co", "Na", "Na", "Na" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

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9288755467afb99ca500a64c62e2b8c0_221_Na3Co1P1

[ "Cs", "F", "Sn" ]

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A12B5C3

Cs3F12Sn5

Cs12 Sn20 F48

3

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3

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2023-11-16 06:57:59

[ 0.15, 0.6, 0.25 ]

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3.44673

27.71412

pbe

true

cf09cfa1dd31d9792e954102d304b7b9_230_Cs12Sn20F48

[ "Ga", "In", "Y" ]

12

A3B2C

Ga3InY2

Y4 In2 Ga6

3

[ 1, 1, 1 ]

3

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[ "Y", "Y", "Y", "Y", "In", "In", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga" ]

2023-11-16 06:57:59

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3.919381

pbe

true

f562c54c804f99218153064e4686ae7e_69_Y4In2Ga6

[ "Ho", "Na", "Se" ]

8

A4B3C

Ho3NaSe4

Na1 Ho3 Se4

3

[ 1, 1, 1 ]

3

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agm006014121

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[ "Na", "Ho", "Ho", "Ho", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.375, 0.125, 0.5 ]

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1.809691

pbe

true

a2dfc25e4de6654501a28acee54e68f7_139_Na1Ho3Se4

[ "Mn", "Sc", "Sr", "W" ]

5

A2BCD

MnSc2SrW

Sr1 Sc2 Mn1 W1

4

[ 1, 1, 1 ]

3

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agm001472731

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[ "Sc", "Sc", "Sr", "Mn", "W" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

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-23.358228

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0.205677

7.416927

pbe

true

4bcde95bd91e9595a5e0d46a6b02d316_123_Sr1Sc2Mn1W1

[ "As", "Ho", "P", "Rh" ]

20

A6B2CD

AsHo2PRh6

Ho4 As2 P2 Rh12

4

[ 1, 1, 1 ]

3

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agm004932765

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

[ "Ho", "Ho", "Ho", "Ho", "As", "As", "P", "P", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.1, 0.6 ]

[ [ 8.427243, 0, 0 ], [ 0, 8.333618, 0 ], [ 0, 0, 8.5290365 ] ]

-140.587514

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

[ [ 0, -0.00144116, -0.00036802 ], [ 0, 0.00144116, -0.00036802 ], [ 0, -0.00144116, 0.00036802 ], [ 0, 0.00144116, 0.00036802 ], [ 0, 0.0072329, 0 ], [ 0, -0.0072329, 0 ], [ 0, 0.00331364, 0 ], [ 0, -0.00331364, 0 ], [ 0, -0.00698199, -0.00701138 ], [ 0, -0.00698199, 0.00701138 ], [ 0, 0.00698199, 0.00701138 ], [ 0, 0.00698199, -0.00701138 ], [ -0.01494378, -0.00524688, 0 ], [ 0.01494378, -0.00524688, 0 ], [ -0.00970977, -0.00521319, 0 ], [ 0.00970977, -0.00521319, 0 ], [ -0.00970977, 0.00521319, 0 ], [ 0.00970977, 0.00521319, 0 ], [ 0.01494378, 0.00524688, 0 ], [ -0.01494378, 0.00524688, 0 ] ]

0.000003

9.073611

pbe

true

aaedad0b2d81a02a2b4173dbfa13baf1_59_Ho4As2P2Rh12

[ "Ca", "N", "O", "Rb" ]

5

A2BCD

CaN2ORb

Rb1 Ca1 N2 O1

4

[ 1, 1, 1 ]

3

[ [ 4.90855645, 0, 0 ], [ 0, 4.90855645, 0 ], [ 0, 0, 4.49705873 ] ]

agm001725697

[ [ 0, 0, 0 ], [ 0, 0, 2.248529365 ], [ 2.454278225, 2.454278225, 2.248529365 ], [ 0, 2.454278225, 0 ], [ 2.454278225, 0, 0 ] ]

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

[ "Ca", "O", "Rb", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.8217798, 0, 0 ], [ 0, 0.8217798, 0 ], [ 0, 0, 0.551012 ] ]

-22.010838

[ 0, 0.596, 0.017, 1.378, 1.378 ]

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

5.000919

3.186988

pbe

true

7021f606569d7aed67a40335e9fe3c28_123_Rb1Ca1N2O1

[ "Cd", "Ga", "Hg", "Na" ]

5

A2BCD

CdGaHg2Na

Na1 Cd1 Ga1 Hg2

4

[ 1, 1, 1 ]

3

[ [ 5.32883972, 0, 0 ], [ 0, 5.32883972, 0 ], [ 0, 0, 5.35749471 ] ]

agm001657689

[ [ 2.66441986, 2.66441986, 2.678747355 ], [ 0, 2.66441986, 0 ], [ 2.66441986, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.678747355 ] ]

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

[ "Na", "Hg", "Hg", "Ga", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 3.7123077, 0, 0 ], [ 0, 3.7123077, 0 ], [ 0, 0, 3.7596588 ] ]

-5.733127

[ 0, 0, 0, 0, 0 ]

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

-0.000002

2.352093

pbe

true

241529acbf1a769f93ab34be74913609_123_Na1Cd1Ga1Hg2

[ "Cr", "Ga", "S", "Te" ]

5

A2BCD

Cr2GaSTe

Cr2 Ga1 Te1 S1

4

[ 1, 1, 1 ]

3

[ [ 5.16120384, 0, 0 ], [ 0, 5.52310229, 0 ], [ 0, 0, 5.16120384 ] ]

agm001523107

[ [ 0, 0, 2.58060192 ], [ 2.58060192, 0, 0 ], [ 2.58060192, 2.761551145, 2.58060192 ], [ 0, 0, 0 ], [ 0, 2.761551145, 0 ] ]

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

[ "Cr", "Cr", "S", "Te", "Ga" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.3800738, 0, 0 ], [ 0, 2.8920515, 0 ], [ 0, 0, 2.3800738 ] ]

-25.000217

[ 4.132, 4.006, -0.03, -0.092, 0.001 ]

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

9.23203

3.293833

pbe

true

2d1cb6e8907d38682e78924a15c3fc50_123_Cr2Ga1Te1S1

[ "Fe", "Li", "Rb", "Re" ]

5

A2BCD

FeLi2RbRe

Rb1 Li2 Fe1 Re1

4

[ 1, 1, 1 ]

3

[ [ 5.21846955, 0, 0 ], [ 0, 4.31568806, 0 ], [ 0, 0, 5.21846955 ] ]

agm001488152

[ [ 0, 2.15784403, 0 ], [ 0, 0, 0 ], [ 2.609234775, 2.15784403, 2.609234775 ], [ 0, 0, 2.609234775 ], [ 2.609234775, 0, 0 ] ]

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

[ "Re", "Fe", "Rb", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.4449434, 0, 0 ], [ 0, -1.0019635, 0 ], [ 0, 0, 0.4449434 ] ]

-20.713818

[ -0.005, 0.005, 0, 0, 0 ]

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

0.000424

5.994762

pbe

true

39b0a7c69b24c39ebb612d5e2576f893_123_Rb1Li2Fe1Re1

[ "Ce", "Cl" ]

10

A4B

CeCl4

Ce2 Cl8

2

[ 1, 1, 1 ]

3

[ [ 18.63222879, 0, 0 ], [ -9.3161144, 16.13598346, 0 ], [ 0, 0, 7.29439129 ] ]

agm1000006044

[ [ 5.912593945712177, 9.720323374776887, 1.8235978225 ], [ 3.410189850583853, 6.413557889297943, 5.4707934675 ], [ 7.575021673463946, 10.211391211653579, 3.6200900516859242 ], [ 1.7337061557382984, 5.977016767729284, 7.26833849618081 ], [ 1.7337061557382984, 5.977016767729284, 3.67324843881919 ], [ 7.575021673463946, 10.211391211653579, 0.0271055933140755 ], [ 4.319439446439004, 11.63502143117817, 1.8235978225 ], [ 4.9376635075210356, 4.446540842845624, 5.4707934675 ], [ 4.691614584347428, 8.043829062927657, 0.0005105344463871 ], [ 4.691614584347428, 8.043829062927657, 3.6466851105536127 ] ]

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

[ "Ce", "Ce", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.2, 0.8 ]

[ [ -0.1176879, 0.00722692, 0 ], [ 0.00722692, -0.09194837, 0 ], [ 0, 0, 0.0870597 ] ]

-44.473438

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

[ [ -0.00118445, 0.0041574, 0 ], [ -0.00017241, -0.00471924, 0 ], [ -0.00142127, 0.00007888, -0.0005125 ], [ 0.000762, 0.00080751, -0.00214245 ], [ 0.000762, 0.00080751, 0.00214245 ], [ -0.00142127, 0.00007888, 0.0005125 ], [ 0.00261006, 0.00178024, 0 ], [ -0.00337805, -0.00118792, 0 ], [ 0.00172169, -0.00090163, -0.00180401 ], [ 0.00172169, -0.00090163, 0.00180401 ] ]

0

-0.008182

pbe

true

85aacf5b3be2addc55d7eeb1571b9dad_6_Ce2Cl8

[ "O", "Tm" ]

8

A3B

OTm3

Tm6 O2

2

[ 1, 1, 1 ]

3

[ [ 5.52622732, 0, 0 ], [ 0, 6.05299407, 0 ], [ 0, -3.02649704, 5.24204663 ] ]

agm002176969

[ [ 2.76311366, -1.970665262408444, 3.41329235123463 ], [ 0, -1.055831777591556, 1.8287542787653694 ], [ 0, 2.1116635516944853, 0 ], [ 2.76311366, 1.0558317741029293, 1.8287542787653694 ], [ 2.76311366, 3.941330518305514, 0 ], [ 0, 1.9706652558970699, 3.41329235123463 ], [ 1.38155683, -3.359830429433185e-8, 3.4946977708068223 ], [ 4.14467049, 3.026497063598303, 1.7473488591931778 ] ]

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

[ "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ -1.7774013, 0, 0 ], [ 0, 2.0386648, 0 ], [ 0, 0, 2.0386648 ] ]

-48.04237

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

[ [ 0, 0.0031336, -0.00542755 ], [ 0, -0.0031336, 0.00542755 ], [ 0, 0.00626719, 0 ], [ 0, 0.0031336, 0.00542755 ], [ 0, -0.00626719, 0 ], [ 0, -0.0031336, -0.00542755 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

10.534541

pbe

true

41e132c96b5ba0078bf7913874005b51_182_Tm6O2

[ "Ba", "Ga", "H" ]

20

A6B3C

Ba6Ga3H

Ba12 Ga6 H2

3

[ 1, 1, 1 ]

3

[ [ 7.9704276, 0, 0.50873871 ], [ 0, 9.04237392, 0 ], [ 0.85636192, 0, 11.10072991 ] ]

agm003575515

[ [ 6.239484002284629, 1.471131753980213, 10.795108946471114 ], [ 5.629055686424242, 1.6890177906176638, 6.709011526115028 ], [ 5.42392170821713, 4.108941244766414, 3.2343621285836908 ], [ 3.4028678117828695, 4.933432675233584, 8.37510649141631 ], [ 3.1977338335757572, 7.353356129382336, 4.900457093884972 ], [ 2.5873055177153708, 7.571242166019787, 0.8143596735288859 ], [ 1.8260892422846295, 3.050055206019787, 4.990374636471114 ], [ 1.2156609264242424, 2.832169169382336, 0.9042772161150279 ], [ 1.8668888682171305, 0.41224571523358555, 8.530357728583692 ], [ 6.95990065178287, 8.630128204766415, 3.0791108914163097 ], [ 7.611128593575757, 6.210204750617663, 10.705191403884973 ], [ 7.000700277715371, 5.992318713980212, 6.619093983528886 ], [ 5.033627809537121, 7.974986964683701, 8.698505539525934 ], [ 3.9852138, 4.52118696, 0.254369355 ], [ 3.793161710462879, 1.0673869553162976, 2.9109630804740654 ], [ 0.6202330495371208, 5.588573915316298, 2.8937712295259344 ], [ 0.42818096, 0, 5.550364955 ], [ 8.20655647046288, 3.453800004683702, 8.715697390474066 ], [ 4.41339476, 4.52118696, 5.80473431 ], [ 0, 0, 0 ] ]

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

[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "H", "H" ]

2023-11-16 06:57:59

[ 0.6, 0.3, 0.1 ]

[ [ 0.9113299, 0, 0.00383847 ], [ 0, 0.97065985, 0 ], [ 0.00383843, 0, 0.97267616 ] ]

-52.206905

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

[ [ -0.00032729, -0.0000855, 0.00023889 ], [ 0.00383772, -0.00125896, -0.0006821 ], [ -0.00151142, 0.00023358, 0.00130757 ], [ 0.00151142, -0.00023358, -0.00130757 ], [ -0.00383772, 0.00125896, 0.0006821 ], [ 0.00032729, 0.0000855, -0.00023889 ], [ -0.00032729, 0.0000855, 0.00023889 ], [ 0.00383772, 0.00125896, -0.0006821 ], [ -0.00151142, -0.00023358, 0.00130757 ], [ 0.00151142, 0.00023358, -0.00130757 ], [ -0.00383772, -0.00125896, 0.0006821 ], [ 0.00032729, -0.0000855, -0.00023889 ], [ -0.00289367, 0.00172847, -0.00360236 ], [ 0, 0, 0 ], [ 0.00289367, -0.00172847, 0.00360236 ], [ -0.00289367, -0.00172847, -0.00360236 ], [ 0, 0, 0 ], [ 0.00289367, 0.00172847, 0.00360236 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000001

20.409683

pbe

true

fd20f8f8ffe9949f45550bd8a5e64500_14_Ba12Ga6H2

[ "Cu", "Gd", "Zr" ]

6

A4BC

Cu4GdZr

Gd1 Zr1 Cu4

3

[ 1, 1, 1 ]

3

[ [ 5.17300201, 0, 0 ], [ 2.58650101, 4.47995116, 0 ], [ 2.58650101, 1.49331705, 4.22373846 ] ]

agm001174232

[ [ 0, 0, 0 ], [ 5.173004574394236, 2.9866325979915325, 0.5384124859994261 ], [ 5.173004574394237, 1.503164357231692, 2.636353389341576 ], [ 6.45772575606863, 3.728366715887941, 2.636353389341576 ], [ 3.8882833976868665, 3.728366715887941, 2.636353389341576 ], [ 2.5865010075, 1.4933170525, 1.055934615 ] ]

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

[ "Gd", "Cu", "Cu", "Cu", "Cu", "Zr" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ -6.4606624, 0, 0 ], [ 0, -6.4606624, 0 ], [ 0, 0, -6.4606624 ] ]

-39.408387

[ 6.98, -0.008, -0.008, -0.008, -0.008, -0.08 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00695822 ], [ 0, -0.00656027, 0.00231941 ], [ 0.00568136, 0.00328014, 0.00231941 ], [ -0.00568136, 0.00328014, 0.00231941 ], [ 0, 0, 0 ] ]

6.893614

5.744712

pbe

true

f23d6f4e6e0cea06648932b2d09418bf_216_Gd1Zr1Cu4

[ "Hf", "Ti", "V" ]

4

A2BC

Hf2TiV

Hf2 Ti1 V1

3

[ 1, 1, 1 ]

3

[ [ 3.12029156, 0.08091133, 0.10188412 ], [ 1.63021704, 2.6617961, 0.10188412 ], [ 1.87803472, 1.08428385, 9.46168256 ] ]

agm005104008

[ [ 1.6848267870746176, 0.9727351987907098, 7.193633125531639 ], [ 1.8434181963452612, 1.0642979948376594, 2.336328203591105 ], [ 3.2284378028462326, 1.863939439263957, 4.835772162835678 ], [ 5.064164988194082, 2.9237970253967496, 9.594115804321335 ] ]

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

[ "Hf", "Hf", "Ti", "V" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.6122134, -0.08413132, 0.05309921 ], [ -0.08413132, 2.70936, 0.03065684 ], [ 0.05309859, 0.03065649, 2.2779157 ] ]

-36.018336

[ 0.038, 0.027, 0.071, 0.854 ]

[ [ -0.00143006, -0.00082565, 0.00124129 ], [ 0.00332194, 0.00191792, -0.00207245 ], [ -0.00388007, -0.00224016, 0.00081428 ], [ 0.00198819, 0.00114788, 0.00001688 ] ]

1.13176

5.409196

pbe

true

0861f960d689a4881a03a3b73047eae7_8_Hf2Ti1V1

[ "Nb", "Sn", "Ti" ]

9

A6B2C

NbSn2Ti6

Ti6 Nb1 Sn2

3

[ 1, 1, 1 ]

3

[ [ 4.71353538, 0.83831782, 0.48515507 ], [ 1.09001849, 7.13119259, 0.90861088 ], [ 1.09001849, 4.34068013, 5.73044305 ] ]

agm003500916

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

[ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Nb", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.2222222222222222, 0.6666666666666666 ]

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-65.8538

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-0.000088

10.949326

pbe

true

c310e4dbb9c07c1b522977e529643e4a_71_Ti6Nb1Sn2

[ "Al", "Co", "La", "Pm" ]

18

A12B3C2D

Al12Co3La2Pm

La2 Pm1 Al12 Co3

4

[ 1, 1, 1 ]

3

[ [ 8.00849234, -0.23359554, -0.16568706 ], [ 3.75189104, 7.07911223, -0.16568706 ], [ 3.75189104, 2.18391118, 6.73586031 ] ]

agm004503835

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

[ "La", "La", "Pm", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Co", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.1111111111111111, 0.05555555555555555 ]

[ [ 0.6209508, -0.024453, -0.01734427 ], [ -0.024453, 0.64872664, -0.0100958 ], [ -0.01734427, -0.0100958, 0.65579945 ] ]

-81.524472

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0.000071

11.568383

pbe

true

4f04d05d0bdc2a27a6eeeaea5f7947ce_166_La2Pm1Al12Co3

[ "As", "Au", "Ni", "Th" ]

10

A4B3C2D

As4AuNi3Th2

Th2 Ni3 As4 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.35471318, 0, 0 ], [ 0, 4.35471318, 0 ], [ 0, 0, 9.51996743 ] ]

agm004531294

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

[ "Th", "Th", "Ni", "Ni", "Ni", "As", "As", "As", "As", "Au" ]

2023-11-16 06:57:59

[ 0.4, 0.1, 0.3, 0.2 ]

[ [ -2.8960464, 0, 0 ], [ 0, -2.8960464, 0 ], [ 0, 0, -3.1559124 ] ]

-61.181632

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

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0.000002

5.397664

pbe

true

4f14e68b1ec2b532830fb10aa932d4cf_115_Th2Ni3As4Au1

[ "In", "Mo", "N", "Sc" ]

24

A4B3C3D2

In3Mo2N3Sc4

In3 Mo2 N3 Sc4

4

[ 1, 1, 1 ]

3

[ [ 5.57264974, 0, 0 ], [ 2.751200091, 4.846167201, 0 ], [ 2.705249164, 1.574855676, 14.20791803 ] ]

oqmd-9119529

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

[ "In", "In", "In", "In", "In", "In", "Mo", "Mo", "Mo", "Mo", "N", "N", "N", "N", "N", "N", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.25, 0.16666666666666666, 0.25, 0.3333333333333333 ]

[ [ 12.73162063, -0.26114608, 0.13974945 ], [ -0.26114608, 12.99663374, 0.07713273 ], [ 0.13974945, 0.07713273, 12.44884471 ] ]

-181.337

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

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-0.005196

null

pbe

true

746499ff075b9f1e67021b6077d3c62f_15_Sc8In6Mo4N6

[ "As", "Ho", "La", "Sm" ]

8

A4B2CD

As4HoLaSm2

La1 Sm2 Ho1 As4

4

[ 1, 1, 1 ]

3

[ [ 4.23166897, -0.00000203, -0.00000132 ], [ 0.0000446, 7.32251761, -0.14763101 ], [ 0.00003982, 2.57353465, 6.85230602 ] ]

agm004839106

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

[ "La", "Sm", "Sm", "Ho", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.125, 0.125, 0.25 ]

[ [ 0.7845764, 0.00000439, 0.00000224 ], [ 0.00000439, 0.8039865, -0.05409871 ], [ 0.00000224, -0.05409987, 0.8046417 ] ]

-49.741815

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 2e-8, 0.00114227, 0.00343568 ], [ -2e-8, -0.00114227, -0.00343568 ], [ -1e-8, -0.00358983, 0.00366264 ], [ 1e-8, 0.00358983, -0.00366264 ] ]

-0

0.749401

pbe

true

d716d3ac18015c9b7d2e8b4cc409f74d_10_La1Sm2Ho1As4

[ "Ba", "Fe", "Nb", "S" ]

10

A6B2CD

Ba2FeNbS6

Ba2 Fe1 Nb1 S6

4

[ 1, 1, 1 ]

3

[ [ 6.825279, 0, 0 ], [ 0, 6.825279, 0 ], [ 3.41264, 3.41264, 4.826202 ] ]

oqmd-4634466

[ [ 3.412650000000002, 6.825289999999998, 2.4130899999999977 ], [ 6.82528, 3.4126400000000037, 2.4131 ], [ 3.4126499999999997, 3.4126499999999997, 0 ], [ 0, 0, 0 ], [ 5.096870000000001, 1.7284099999999978, 0 ], [ 1.7284200000000012, 1.7284200000000012, 0 ], [ 1.7284200000000012, 5.096870000000001, 0 ], [ 5.096870000000001, 5.096870000000001, 0 ], [ 3.412640000000004, 3.412640000000004, 2.381860000000001 ], [ 6.82528, 6.82528, 2.444339999999999 ] ]

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

[ "Ba", "Ba", "Fe", "Nb", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.2, 0.1, 0.1, 0.6 ]

[ [ 7.65253, 0, 0 ], [ 0, 7.65253, 0 ], [ 0, 0, 7.65254 ] ]

-58.556

[ 0.007, 0.007, 3.144, 0.055, 0.065, 0.066, 0.065, 0.066, 0.065, 0.065 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.002833, -0.002833, 0 ], [ -0.002833, -0.002833, 0 ], [ -0.002833, 0.002833, 0 ], [ 0.002833, 0.002833, 0 ], [ 0, 0, 0.004006 ], [ 0, 0, -0.004006 ] ]

3.89428

null

pbe

true

b3c65bb95abf00b82fab6637c7eb20a4_225_Ba2Nb1Fe1S6

[ "Mg", "Ru", "Y", "Zn" ]

4

ABCD

MgRuYZn

Y1 Mg1 Zn1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 4.74430727, 0, 0 ], [ 2.37215363, 4.10869062, 0 ], [ 2.37215363, 1.36956354, 3.87371066 ] ]

agm001308121

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

[ "Y", "Ru", "Zn", "Mg" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.4321346, 0, 0 ], [ 0, 2.4321346, 0 ], [ 0, 0, 2.4321346 ] ]

-19.193518

[ 0, 0, 0, 0 ]

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

0.000006

3.540282

pbe

true

7131903041804228c76d3d621663eeda_216_Y1Mg1Zn1Ru1

[ "La", "Nb", "W" ]

8

A2BC

LaNbW2

La2 Nb2 W4

3

[ 1, 1, 1 ]

3

[ [ 7.82145568, 0, 0 ], [ 0, 7.82145568, 0 ], [ 3.91072784, 3.91072784, 2.80695945 ] ]

agm002867053

[ [ 3.91072784, 3.91072784, 0 ], [ 3.91072784, 7.82145568, 1.403479725 ], [ 5.612276372080855, 1.95536392, 0.7017398625 ], [ 2.2091793079191455, 5.86609176, 0.7017398625 ], [ 5.86609176, 6.119907147919145, 2.1052195874999997 ], [ 9.7768196, 9.523004212080854, 2.1052195874999997 ], [ 0, 0, 0 ], [ 7.82145568, 3.91072784, 1.403479725 ] ]

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

[ "Nb", "Nb", "W", "W", "W", "W", "La", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 7.087311, 0, 0 ], [ 0, 7.087311, 0 ], [ 0, 0, 7.085055 ] ]

-72.888957

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.04109394, 0, 0 ], [ -0.04109394, 0, 0 ], [ 0, -0.04109394, 0 ], [ 0, 0.04109394, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000001

7.251762

pbe

true

41be0049395ce4efd3ab9c244fcf493e_122_La2Nb2W4

[ "Be", "P" ]

10

A3B2

Be3P2

Be6 P4

2

[ 1, 1, 1 ]

3

[ [ 6.26349005, -1e-8, 0 ], [ 5.4e-7, 7.24800448, 0 ], [ 0, 0, 15.56336565 ] ]

agm2000015478

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

[ "Be", "Be", "Be", "Be", "Be", "Be", "P", "P", "P", "P" ]

2023-11-16 06:57:59

[ 0.6, 0.4 ]

[ [ -0.12247441, -1e-8, 0 ], [ -1e-8, -0.07434462, -0.00782209 ], [ 0, -0.00782211, -0.22310549 ] ]

-42.692663

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

[ [ 0.00180202, -0.00676434, 0.00702247 ], [ 0.00180202, 0.00676434, -0.00702247 ], [ -0.00180202, 0.00676434, -0.00702247 ], [ -0.00180202, -0.00676434, 0.00702247 ], [ 0.00260631, 0, 0 ], [ -0.00260631, 0, 0 ], [ 0.00195598, 0, 0 ], [ -0.00195598, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

-0.000181

pbe

true

95668365326b87db4aac0e31411d8792_13_Be6P4

[ "Ca", "In", "Pt" ]

4

A2BC

CaIn2Pt

Ca1 In2 Pt1

3

[ 1, 1, 1 ]

3

[ [ 6.06374718, -0.0128899, -0.0007171 ], [ 2.84993942, 5.35229309, 0.0007171 ], [ -3.87451124, -3.64185344, 2.91449187 ] ]

agm004053026

[ [ 1.7161357400000001, 2.1900706224999995, 1.457604485 ], [ 3.3230396199999994, -0.4925208725000001, 1.456887385 ], [ 4.680359451897166, 1.4826147976821762, 2.91449187 ], [ 4.815659208102835, 2.884636547317823, 2.1843762963102976e-20 ] ]

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

[ "Ca", "Pt", "In", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.7586327, -0.01512443, -0.05353313 ], [ -0.01512443, 4.774822, 0.08937373 ], [ -0.05353313, 0.08937373, 4.8649607 ] ]

-15.485831

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00022448, -0.00013446, 0 ], [ 0.00022448, 0.00013446, 0 ] ]

-0.000001

1.809673

pbe

true

dfec40bbae42906af533def6ed7fa51d_71_Ca1In2Pt1

[ "Cr", "Te" ]

6

A2B

CrTe2

Cr2 Te4

2

[ 1, 1, 1 ]

3

[ [ 8.15706357, -7e-8, 0 ], [ 0.00000104, 5.19007427, 0 ], [ 0, 0, 18.15469886 ] ]

agm2000013018

[ [ 0.000011858040108899999, 5.0360965478776, 9.077328189002333 ], [ 4.078523821375696, 5.036096824282226, 9.077328189002333 ], [ 2.03926656786604, 4.18453384890962, 10.65465562817617 ], [ 6.117799856578968, 0.697730955535708, 7.499956815457257 ], [ 0.000028712581353, 2.441038652580371, 9.077413879180952 ], [ 4.078506824103083, 2.441038721382317, 9.077413879180952 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 0.1776608, 5e-8, 0 ], [ 5e-8, 0.24838725, -0.00594933 ], [ 0, -0.00594925, -0.02421527 ] ]

-30.00239

[ 3.488, 3.488, -0.061, -0.061, -0.102, -0.102 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00027405, -0.00006772 ], [ 0, 0.00027405, 0.00006772 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

7.461007

2.765156

pbe

true

84dcc17113f698eef77bcc7ed45fe849_11_Cr2Te4

[ "Cd", "Co", "La" ]

4

A2BC

CdCo2La

La1 Cd1 Co2

3

[ 1, 1, 1 ]

3

[ [ 4.52906458, -0.00391601, -0.0098655 ], [ 2.27046163, 3.91885765, -0.0098655 ], [ 2.27393836, 1.30925828, 4.61984401 ] ]

agm004127119

[ [ 6.8050984275, 3.91814994, 3.4500847574999995 ], [ 2.2708482605501623, 1.3074791026533412, 3.602736471422474 ], [ 4.539822384449837, 2.613879137346659, 3.317164043577525 ], [ 2.2683661424999997, 1.30604998, 1.1500282524999998 ] ]

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

[ "Cd", "Co", "Co", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.493167, -0.04496273, 0.03641581 ], [ -0.04496273, 3.5453708, 0.02096701 ], [ 0.03641588, 0.02096705, 3.703308 ] ]

-20.01217

[ -0.019, 0.601, 0.601, -0.106 ]

[ [ 0, 0, 0 ], [ 0.00326799, 0.0018816, -0.00003887 ], [ -0.00326799, -0.0018816, 0.00003887 ], [ 0, 0, 0 ] ]

0.92987

3.497906

pbe

true

d0ae5617ca6d7233c10c0ce43a12fa11_166_La1Cd1Co2

[ "Ba", "Ni", "P" ]

18

A5B3C

BaNi5P3

Ba1 Ni5 P3

3

[ 1, 1, 1 ]

3

[ [ 1.825997646, -5.961718045, 0 ], [ 1.825997646, 5.961718045, 0 ], [ 0, 0, 11.776118804 ] ]

oqmd-5991481

[ [ 1.8260000000000003, 3.99003, 2.94403 ], [ 1.8260000000000003, -3.99003, 8.83209 ], [ 0, 0, 0 ], [ 1.8260000000000003, -3.62402, 0.75762 ], [ 1.826, 0.60247, 1.70953 ], [ 1.826, 0.60247, 4.17853 ], [ 1.8260000000000003, -3.62402, 5.13044 ], [ 0, 0, 5.88806 ], [ 1.8260000000000003, 3.62402, 6.645679999999999 ], [ 1.8260000000000003, -0.6024699999999996, 7.59759 ], [ 1.8260000000000003, -0.6024699999999996, 10.06659 ], [ 1.8260000000000003, 3.62402, 11.0185 ], [ 1.8260000000000003, -1.4227199999999998, 0.38065 ], [ 1.8260000000000003, -4.644090000000001, 2.94403 ], [ 1.8260000000000003, -1.4227199999999998, 5.50741 ], [ 1.8260000000000003, 1.4227199999999995, 6.26871 ], [ 1.8260000000000003, 4.644090000000001, 8.83209 ], [ 1.8260000000000003, 1.4227199999999995, 11.39547 ] ]

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

[ "Ba", "Ba", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.5555555555555556, 0.3333333333333333 ]

[ [ 15.39641224, 0, 0 ], [ 0, 16.2712068, 0 ], [ 0, 0, 18.72709037 ] ]

-104.11

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

[ [ 0, 0.025417, 0 ], [ 0, -0.025417, 0 ], [ 0, 0, 0 ], [ 0, -0.00726, -0.005392 ], [ 0, 0.000803, -0.009214 ], [ 0, 0.000803, 0.009214 ], [ 0, -0.00726, 0.005392 ], [ 0, 0, 0 ], [ 0, 0.00726, -0.005392 ], [ 0, -0.000803, -0.009214 ], [ 0, -0.000803, 0.009214 ], [ 0, 0.00726, 0.005392 ], [ 0, 0.040422, -0.007042 ], [ 0, 0.065548, 0 ], [ 0, 0.040422, 0.007042 ], [ 0, -0.040422, -0.007042 ], [ 0, -0.065548, 0 ], [ 0, -0.040422, 0.007042 ] ]

0.019314

null

pbe

true

8de25cf88bb18fa8b5213af02f53a1ba_63_Ba2Ni10P6

[ "Ag", "Cs", "Na", "Sn" ]

5

A2BCD

AgCsNa2Sn

Cs1 Na2 Ag1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 6.03212883, 0, 0 ], [ 0, 6.03212883, 0 ], [ 0, 0, 5.41497381 ] ]

agm001613065

[ [ 3.016064415, 3.016064415, 2.707486905 ], [ 0, 3.016064415, 0 ], [ 3.016064415, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.707486905 ] ]

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

[ "Cs", "Na", "Na", "Sn", "Ag" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 1.3186618, 0, 0 ], [ 0, 1.3186618, 0 ], [ 0, 0, 1.4651996 ] ]

-10.686587

[ 0, 0, 0, 0, 0 ]

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

0

0.528649

pbe

true

ec2a9b8345b8a00c4113dde96fa1c7e2_123_Cs1Na2Ag1Sn1

[ "Ag", "Na", "Sr", "Zn" ]

4

ABCD

AgNaSrZn

Na1 Sr1 Zn1 Ag1

4

[ 1, 1, 1 ]

3

[ [ 5.36509113, 0, 0 ], [ 2.68254557, 4.64630522, 0 ], [ 2.68254557, 1.54876841, 4.38057857 ] ]

agm001348942

[ [ 0, 0, 0 ], [ 8.0476367025, 4.6463052225000006, 3.2854339274999997 ], [ 2.6825455675, 1.5487684075, 1.0951446425 ], [ 5.365091135, 3.097536815, 2.190289285 ] ]

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

[ "Sr", "Zn", "Ag", "Na" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.2986984, 0, 0 ], [ 0, 2.2986984, 0 ], [ 0, 0, 2.2986984 ] ]

-7.435359

[ 0, 0, 0, 0 ]

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

-0.000008

1.764571

pbe

true

97ca2cfd77ad7c037e27fc485aa83510_216_Na1Sr1Zn1Ag1

[ "Na", "Pm", "Pr", "S" ]

12

A6B3C2D

Na2PmPr3S6

Na2 Pm1 Pr3 S6

4

[ 1, 1, 1 ]

3

[ [ 7.0846264, 0.00180349, 0.00313567 ], [ -3.53902673, 6.13736297, 0.00313567 ], [ -1.17972065, -2.04267321, 6.67434162 ] ]

agm004641971

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

[ "Na", "Na", "Pm", "Pr", "Pr", "Pr", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.08333333333333333, 0.25, 0.5 ]

[ [ 0.3258735, 0.02526029, -0.0275217 ], [ 0.02526029, 0.35502264, -0.04765353 ], [ -0.02752169, -0.0476535, 0.34999323 ] ]

-68.824715

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

[ [ -0.00025001, 0.00014439, 0 ], [ 0.00025001, -0.00014439, 0 ], [ 0, 0, 0 ], [ 0.00365871, -0.00211305, 0 ], [ -0.00365871, 0.00211305, 0 ], [ 0, 0, 0 ], [ -0.00063978, -0.00002701, 0.00197752 ], [ 0.00057377, 0.00099348, 0.00263404 ], [ 0.00063978, 0.00002701, -0.00197752 ], [ 0.00029634, -0.00056765, 0.00197752 ], [ -0.00057377, -0.00099348, -0.00263404 ], [ -0.00029634, 0.00056765, -0.00197752 ] ]

0.000009

3.175018

pbe

true

5c240b283417048d5cdf12d8e5a8189c_12_Na2Pm1Pr3S6

[ "As", "La", "N", "Zn" ]

10

A2BCD

AsLaNZn2

La2 Zn4 As2 N2

4

[ 1, 1, 1 ]

3

[ [ 3.84526586, 0, 0 ], [ -1.92263293, 5.69677628, 0 ], [ 0, 0, 7.98866102 ] ]

agm005009683

[ [ 1.9226329410857598e-8, 5.217098203607613, 5.991495765 ], [ 1.9226329107736708, 0.47967807639238763, 1.997165255 ], [ -2.7789933583396475e-17, 1.9318660480645446, 7.601133150971666 ], [ 1.9226329299999998, 3.764910231935455, 0.38752786902833486 ], [ -2.7789933583396475e-17, 1.9318660480645446, 4.381858379028334 ], [ 1.9226329299999998, 3.764910231935455, 3.606802640971665 ], [ 1.922632949226329, 2.658049102997761, 5.991495765 ], [ -1.922632908293932e-8, 3.038727177002239, 1.997165255 ], [ 0, 0, 0 ], [ 0, 0, 3.99433051 ] ]

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

[ "La", "La", "Zn", "Zn", "Zn", "Zn", "As", "As", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.2135442, 0, 0 ], [ 0, 0.00476266, 0 ], [ 0, 0, 0.03592819 ] ]

-46.615086

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

[ [ 0, -0.00032913, 0 ], [ 0, 0.00032913, 0 ], [ 0, 0.00128719, 0.00297882 ], [ 0, -0.00128719, -0.00297882 ], [ 0, 0.00128719, -0.00297882 ], [ 0, -0.00128719, 0.00297882 ], [ 0, -0.00302262, 0 ], [ 0, 0.00302262, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000013

2.013932

pbe

true

6ca1deea4829722cd5d8e5338b009586_63_La2Zn4As2N2

[ "Br", "Cs", "Na", "Tm" ]

14

A8B3C2D

Br8Cs3Na2Tm

Cs3 Na2 Tm1 Br8

4

[ 1, 1, 1 ]

3

[ [ 7.9797828, 0, 0 ], [ -3.9898914, 6.91069462, 0 ], [ 0, 0, 10.74496593 ] ]

agm004669460

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

[ "Cs", "Cs", "Cs", "Na", "Na", "Tm", "Br", "Br", "Br", "Br", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5714285714285714, 0.21428571428571427, 0.14285714285714285, 0.07142857142857142 ]

[ [ 0.19790746, 0, 0 ], [ 0, 0.19790746, 0 ], [ 0, 0, 0.25315705 ] ]

-47.046858

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

[ [ 0, 0, -0.00161218 ], [ 0, 0, 0.00161218 ], [ 0, 0, 0 ], [ 0, 0, -0.00636833 ], [ 0, 0, 0.00636833 ], [ 0, 0, 0 ], [ 0, 0, 0.00093052 ], [ 0, 0, -0.00093052 ], [ 0.00076132, -0.00043955, -0.0035527 ], [ -0.00076132, 0.00043955, 0.0035527 ], [ 0, 0.0008791, -0.0035527 ], [ 0, -0.0008791, 0.0035527 ], [ -0.00076132, -0.00043955, -0.0035527 ], [ 0.00076132, 0.00043955, 0.0035527 ] ]

0

pbe

true

7a4bbccf42738eaca2c04e1a30f0ed1f_164_Cs3Na2Tm1Br8

[ "Pd", "Pt", "Rh", "Ti" ]

4

ABCD

PdPtRhTi

Ti1 Pd1 Pt1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 3.85247877, 0, 0 ], [ 0, 3.89381203, 0 ], [ 0, 0, 3.96880952 ] ]

agm005181271

[ [ 0, 1.946906015, 1.98440476 ], [ 0, 0, 0 ], [ 1.926239385, 1.946906015, 0 ], [ 1.926239385, 0, 1.98440476 ] ]

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

[ "Ti", "Pd", "Pt", "Rh" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 10.095571, 0, 0 ], [ 0, 9.786063, 0 ], [ 0, 0, 9.849741 ] ]

-29.396643

[ 0, 0, 0, 0 ]

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

-0.000122

3.006583

pbe

true

43960631e1b6426929b5ef8b9e18af74_47_Ti1Pd1Pt1Rh1

[ "Cr", "Tl" ]

6

A5B

Cr5Tl

Tl1 Cr5

2

[ 1, 1, 1 ]

3

[ [ 2.456387, -4.25458709, 0 ], [ 2.456387, 4.25458709, 0 ], [ 0, 0, 4.04364616 ] ]

agm005481849

[ [ 0, 0, 0 ], [ 2.456387, 1.4181957250305808, 0 ], [ 2.456387, -1.418195725030581, 0 ], [ 1.2281935, -2.127293545, 2.02182308 ], [ 1.2281935, 2.127293545, 2.02182308 ], [ 2.456387, 0, 2.02182308 ] ]

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

[ "Tl", "Cr", "Cr", "Cr", "Cr", "Cr" ]

2023-11-16 06:57:59

[ 0.8333333333333334, 0.16666666666666666 ]

[ [ 4.879954, 0, 0 ], [ 0, 4.879954, 0 ], [ 0, 0, 5.3133006 ] ]

-46.893556

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

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pbe

true

465e761abca3520906a6fb9c3344c401_191_Tl1Cr5

[ "O", "Si" ]

12

A2B

O2Si

Si4 O8

2

[ 1, 1, 1 ]

3

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[ "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

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0

pbe

true

62bc4a54c5bd7db97e3aba503f648799_15_Si4O8

[ "Ag", "Ge", "Sc" ]

6

ABC

AgGeSc

Sc2 Ag2 Ge2

3

[ 1, 1, 1 ]

3

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[ "Sc", "Sc", "Ge", "Ge", "Ag", "Ag" ]

2023-11-16 06:57:59

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0

1.890768

pbe

true

dd15b776ede0cd7f8f2b29af1b51aea9_129_Sc2Ag2Ge2

[ "Dy", "Ho", "Zn" ]

6

A4BC

DyHoZn4

Dy1 Ho1 Zn4

3

[ 1, 1, 1 ]

3

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agm005764394

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[ "Dy", "Ho", "Zn", "Zn", "Zn", "Zn" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

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-16.540151

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0.00007

4.603542

pbe

true

d52beb7f67cae612e9699231306e3dd1_71_Dy1Ho1Zn4

[ "Ni", "Sr", "Te" ]

4

A2BC

Ni2SrTe

Sr1 Ni2 Te1

3

[ 1, 1, 1 ]

3

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agm004000637

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[ "Ni", "Ni", "Sr", "Te" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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pbe

true

66c6e72dbc243a23839c5056d5af7c00_119_Sr1Ni2Te1

[ "Au", "K", "Pb" ]

10

A3BC

AuK3Pb

K6 Pb2 Au2

3

[ 1, 1, 1 ]

3

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agm003730167

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[ "K", "K", "K", "K", "K", "K", "Pb", "Pb", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

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-21.894146

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-0.000155

5.48314

pbe

true

bcb169bac2a971d7d11a0f3cf9f88f43_12_K6Pb2Au2

[ "Os", "Si" ]

6

A5B

Os5Si

Si1 Os5

2

[ 1, 1, 1 ]

3

[ [ 2.80343159, 0, 0 ], [ 0, 2.80343159, 0 ], [ 0, 0, 10.58838304 ] ]

agm005455643

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

[ "Si", "Os", "Os", "Os", "Os", "Os" ]

2023-11-16 06:57:59

[ 0.8333333333333334, 0.16666666666666666 ]

[ [ 15.374322, 0, 0 ], [ 0, 15.374322, 0 ], [ 0, 0, 16.139927 ] ]

-61.321752

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0

4.43669

pbe

true

ac23e116ff25f6d34a3aff309cabde47_123_Si1Os5

[ "Al", "As", "B", "P" ]

5

A2BCD

AlAsB2P

Al1 B2 As1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.85568537, 0, 0 ], [ 0, 5.01776462, 0 ], [ 0, 0, 3.85568537 ] ]

agm001540558

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[ "P", "As", "B", "B", "Al" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -1.430061, 0, 0 ], [ 0, -3.770523, 0 ], [ 0, 0, -1.430061 ] ]

-21.846071

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0

1.921484

pbe

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596be37110a271ac6fc274e8f244fc33_123_Al1B2As1P1