LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Au", "I", "La" ]

4

A2BC

AuILa2

La2 Au1 I1

3

[ 1, 1, 1 ]

3

[ [ 4.42600295, 0, 0 ], [ -2.21300148, 3.83781023, -0.00032489 ], [ 0, -2.55580746, 7.89755282 ] ]

agm003614182

[ [ 1.106500737377471, -0.637856975456995, 2.261611633168612 ], [ 1.1065007326225291, 1.9198597454569952, 5.635616296831388 ], [ -1.10650074, 0.641001385, 3.948613965 ], [ 1.106500735, 1.918905115, -0.000162445 ] ]

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

[ "La", "La", "Au", "I" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.7284052, 0, 0 ], [ 0, 1.7393368, -0.00360681 ], [ 0, -0.00360635, 1.7231251 ] ]

-18.325992

[ 0, 0, 0, 0 ]

[ [ 0, -0.00025726, 0.00692172 ], [ 0, 0.00025726, -0.00692172 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000002

3.741953

pbe

true

d4c391d54d6d300e3d8516e2d241b32f_166_La2Au1I1

[ "Au", "C", "Cr", "Y" ]

5

A2BCD

AuCCrY2

Y2 Cr1 Au1 C1

4

[ 1, 1, 1 ]

3

[ [ 5.0040319, 0, 0 ], [ 0, 5.0040319, 0 ], [ 0, 0, 3.8721595 ] ]

agm001611093

[ [ 0, 2.50201595, 0 ], [ 2.50201595, 0, 0 ], [ 0, 0, 1.93607975 ], [ 0, 0, 0 ], [ 2.50201595, 2.50201595, 1.93607975 ] ]

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

[ "Y", "Y", "Cr", "C", "Au" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.01095019, 0, 0 ], [ 0, 0.01095019, 0 ], [ 0, 0, 0.32570812 ] ]

-37.21276

[ -0.04, -0.04, 2.492, -0.127, 0.015 ]

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

2.402011

1.703254

pbe

true

88aa61b12c89b3279fcf274f439ffdf0_123_Y2Cr1Au1C1

[ "Be", "Se" ]

6

A2B

Be2Se

Be4 Se2

2

[ 1, 1, 1 ]

3

[ [ 1.69608337, -2.93770257, 0 ], [ 1.69608337, 2.93770257, 0 ], [ 0, 0, 8.36252718 ] ]

agm005480787

[ [ 1.69608337, -0.9792342095846838, 3.3671468159465476 ], [ 1.69608337, 0.9792342095846838, 7.548410405946547 ], [ 1.69608337, 0.9792342095846838, 4.995380364053454 ], [ 1.69608337, -0.9792342095846838, 0.8141167740534528 ], [ 0, 0, 2.090631795 ], [ 0, 0, 6.2718953850000005 ] ]

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

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

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ -0.33825573, 0, 0 ], [ 0, -0.33825573, 0 ], [ 0, 0, -0.7082166 ] ]

-20.403334

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

[ [ 0, 0, 0.00278464 ], [ 0, 0, 0.00278464 ], [ 0, 0, -0.00278464 ], [ 0, 0, -0.00278464 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000001

1.963296

pbe

true

e7516c2a95eca3442aed2c945292bd63_194_Be4Se2

[ "Ca", "Ga", "Pb" ]

11

A7B2C2

Ca7Ga2Pb2

Ca7 Ga2 Pb2

3

[ 1, 1, 1 ]

3

[ [ 6.88977662, -0.00252283, -1.11589966 ], [ 0.00366365, 8.16046782, 0.00357026 ], [ -1.54299343, -0.00236745, 6.80686609 ] ]

agm003324267

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

[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ga", "Ga", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.6363636363636364, 0.18181818181818182, 0.18181818181818182 ]

[ [ 1.3928599, 0.00014385, -0.16415308 ], [ 0.00014385, 1.5176585, 0.00012223 ], [ -0.16415308, 0.00012223, 1.3723652 ] ]

-30.241426

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

[ [ -0.00000163, -0.00363482, -0.00000159 ], [ 0.00000163, 0.00363482, 0.00000159 ], [ 0.00000163, 0.00363482, 0.00000159 ], [ -0.00000163, -0.00363482, -0.00000159 ], [ 0, 0, 0 ], [ -0.00000208, -0.00463481, -0.00000203 ], [ 0.00000208, 0.00463481, 0.00000203 ], [ -0.00346888, 0.00000317, -0.00369218 ], [ 0.00346888, -0.00000317, 0.00369218 ], [ -0.00055516, 1e-8, 0.00052158 ], [ 0.00055516, -1e-8, -0.00052158 ] ]

0

7.717158

pbe

true

d67b4f42a1e4b6c2bbefffbe93309bfc_65_Ca7Ga2Pb2

[ "Li", "Pm", "Se" ]

80

A12B5C3

Li5Pm3Se12

Li20 Pm12 Se48

3

[ 1, 1, 1 ]

3

[ [ 14.47713215, 0, 0 ], [ -4.82571072, 13.64917108, 0 ], [ -4.82571072, -6.82458554, 11.8205289 ] ]

agm001824121

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.15, 0.6 ]

[ [ 0.2778079, 0, 0 ], [ 0, 0.2778079, 0 ], [ 0, 0, 0.2778079 ] ]

-337.056166

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-0.000308

31.285347

pbe

true

d1955ceec43dd63a11f653ed22faba6d_230_Li20Pm12Se48

[ "Mg", "Ru", "Ta" ]

4

A2BC

MgRu2Ta

Mg1 Ta1 Ru2

3

[ 1, 1, 1 ]

3

[ [ 4.61227005, 0.00026296, 0.09518712 ], [ 3.59682353, 2.88719511, 0.09518712 ], [ 1.27577675, 0.44874039, 4.84188846 ] ]

agm004034523

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

[ "Mg", "Ru", "Ru", "Ta" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.4106264, -0.07638516, 0.0365861 ], [ -0.07638516, 4.600923, 0.01286876 ], [ 0.03658563, 0.01286859, 4.494336 ] ]

-32.071373

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ -0.00315368, -0.00110927, 0.00222745 ], [ 0.00315368, 0.00110927, -0.00222745 ], [ 0, 0, 0 ] ]

0

2.537508

pbe

true

4e735b97d91dacabc4a68ff41979ef90_12_Mg1Ta1Ru2

[ "Mg", "Se", "Zn" ]

13

A8B4C

MgSe4Zn8

Mg1 Zn8 Se4

3

[ 1, 1, 1 ]

3

[ [ 6.95007917, -0.00343511, 0 ], [ -2.66659564, 6.41816796, 0 ], [ -2.14174489, -3.2073711, 5.78180868 ] ]

agm005515396

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[ "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Mg", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

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0

4.453784

pbe

true

f0346d26d3024533100bad8e57d38642_139_Mg1Zn8Se4

[ "Ru", "Tm", "Zn" ]

6

A3B2C

Ru3Tm2Zn

Tm2 Zn1 Ru3

3

[ 1, 1, 1 ]

3

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agm005841160

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[ "Tm", "Tm", "Zn", "Ru", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

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1.272495

6.396052

pbe

true

8fd2b28ec59198634ccfea8f02c49e30_166_Tm2Zn1Ru3

[ "Al", "Cd", "Ga", "La" ]

5

A2BCD

AlCdGa2La

La1 Al1 Cd1 Ga2

4

[ 1, 1, 1 ]

3

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agm005020610

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

[ "La", "Al", "Cd", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

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2.895894

pbe

true

4601520f40d9e6e76efbf3f216e5b938_119_La1Al1Cd1Ga2

[ "Au", "Ba", "Ga", "Li" ]

10

A4B3C2D

Au4Ba2Ga3Li

Ba2 Li1 Ga3 Au4

4

[ 1, 1, 1 ]

3

[ [ 4.67016244, 0, 0 ], [ 0, 4.67016244, 0 ], [ 0, 0, 10.85345391 ] ]

agm004532814

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

[ "Ba", "Ba", "Li", "Ga", "Ga", "Ga", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.3, 0.1 ]

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5.647936

pbe

true

ca3a55f60d1782163f3b791825f13978_115_Ba2Li1Ga3Au4

[ "Fe", "Nd", "Pu" ]

9

A4B3C2

Fe4Nd3Pu2

Nd3 Pu2 Fe4

3

[ 1, 1, 1 ]

3

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agm005669376

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

[ "Nd", "Nd", "Nd", "Pu", "Pu", "Fe", "Fe", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.4444444444444444, 0.3333333333333333, 0.2222222222222222 ]

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-77.23351

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5.964593

9.620367

pbe

true

04bcbaf159f32138f5cfda765adb077d_12_Nd3Pu2Fe4

[ "B", "Ge", "O", "Tl" ]

20

A12B4C3D

B4Ge3O12Tl

Tl1 Ge3 B4 O12

4

[ 1, 1, 1 ]

3

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agm004706844

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[ "Tl", "Ge", "Ge", "Ge", "B", "B", "B", "B", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.15, 0.6, 0.05 ]

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0

3.302548

pbe

true

1a4139ec5c48d91f40edd0f9fa145caf_155_Tl1Ge3B4O12

[ "Co", "Ho", "Li", "Zr" ]

4

ABCD

CoHoLiZr

Li1 Ho1 Zr1 Co1

4

[ 1, 1, 1 ]

3

[ [ 4.70008633, 0, 0 ], [ 2.35004316, 4.07039416, 0 ], [ 2.35004316, 1.35679805, 3.83760442 ] ]

agm001381939

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

[ "Co", "Ho", "Zr", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.2843413, 0, 0 ], [ 0, 1.2843413, 0 ], [ 0, 0, 1.2843413 ] ]

-22.233119

[ 0.001, 0, 0, 0 ]

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-0.0002

3.783415

pbe

true

0afd76fd02efd3cea49e41780db08e6d_216_Li1Ho1Zr1Co1

[ "Er", "La", "Sm", "Tm" ]

20

A6B2CD

ErLa6Sm2Tm

La12 Sm4 Er2 Tm2

4

[ 1, 1, 1 ]

3

[ [ 8.99925583, -1.74230121, -1.80811533 ], [ 1.03885216, 8.82558263, -1.80219513 ], [ 1.03885216, -2.1280445, 8.75272772 ] ]

agm004981671

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "Sm", "Sm", "Sm", "Sm", "Er", "Er", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 1.7148331, 0.04668337, 0.0484468 ], [ 0.04668324, 1.7402731, -0.02687944 ], [ 0.04844666, -0.02687944, 1.7382793 ] ]

-93.752328

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23.089724

pbe

true

e1387f7b9393969caeb9ceec2c4d1011_15_La12Sm4Er2Tm2

[ "Li", "Mo", "N", "Nb" ]

12

A6B3C2D

Li3MoN6Nb2

Li3 Nb2 Mo1 N6

4

[ 1, 1, 1 ]

3

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agm004647661

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

[ "Li", "Li", "Li", "Nb", "Nb", "Mo", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.25, 0.08333333333333333, 0.5, 0.16666666666666666 ]

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-95.030483

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-0.000053

3.612927

pbe

true

82801c1f0f8415d47314b29ddccf0e22_12_Li3Nb2Mo1N6

[ "Ca", "In", "Sn", "Tl" ]

4

ABCD

CaInSnTl

Ca1 Tl1 In1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 5.46347299, 0, 0 ], [ 2.7317365, 4.7315064, 0 ], [ 2.7317365, 1.5771688, 4.46090702 ] ]

agm001336845

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

[ "Tl", "Ca", "Sn", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.2149158, 0, 0 ], [ 0, 4.2149158, 0 ], [ 0, 0, 4.2149158 ] ]

-12.019892

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-0.000007

3.03408

pbe

true

2b3b44f34c216df3be4e9ab4716834ce_216_Ca1Tl1In1Sn1

[ "Br", "Na" ]

4

AB

BrNa

Na2 Br2

2

[ 1, 1, 1 ]

3

[ [ 13.99840105, 0, 0 ], [ 0, 5.3265404, 0 ], [ 0, 0, 15 ] ]

agm2000013940

[ [ 0, 3.782430508955868, 7.5 ], [ 6.999200525, 3.782430508955868, 7.5 ], [ 0, 1.119160308955868, 7.5 ], [ 6.999200525, 1.119160308955868, 7.5 ] ]

[{"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"]}]

[ "Na", "Na", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.05023926, 0, 0 ], [ 0, -0.00777624, 0 ], [ 0, 0, -0.01041312 ] ]

-10.613472

[ 0, 0, 0.086, 0.086 ]

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

0.272398

0

pbe

true

831a3d6da8282fb86f4c3a05d0b2ed9b_47_Na2Br2

[ "Li", "Sn", "Sr" ]

14

A4B2C

Li2Sn4Sr

Sr2 Li4 Sn8

3

[ 1, 1, 1 ]

3

[ [ 4.91594251, 0, 0 ], [ 0, 8.6295638, 0 ], [ 0, 0, 8.6295638 ] ]

agm005941796

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

[ "Sr", "Sr", "Li", "Li", "Li", "Li", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ 5.42427, 0, 0 ], [ 0, 1.4750795, 0 ], [ 0, 0, 1.4750795 ] ]

-46.847225

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

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-0

9.517202

pbe

true

2d213df2bd30069cd2a25f1a4ef6863e_136_Sr2Li4Sn8

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

12

A4BC

MgO4Te

Mg1 O4 Te1

3

[ 1, 1, 1 ]

3

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

oqmd-5372678

[ [ 0, 0, 0 ], [ 0, 0, 3.2789999999999995 ], [ 2.85008, 2.1015399999999977, 0.07048000000000021 ], [ 1.34884, 0.08319999999999757, 1.6395000000000028 ], [ 4.351329999999999, 0.0832000000000017, 1.6395000000000028 ], [ 2.85008, 2.1015399999999977, 3.208520000000002 ], [ 2.8500799999999997, -2.1015399999999977, 3.3494799999999967 ], [ 1.34884, -0.08319999999999753, 4.9185000000000025 ], [ 4.351329999999999, -0.0832000000000014, 4.9185000000000025 ], [ 2.8500799999999997, -2.1015399999999977, 6.4875300000000005 ], [ 2.8500799999999997, 1.1759499999999976, 1.6395000000000028 ], [ 2.8500799999999997, -1.1759499999999976, 4.9185000000000025 ] ]

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

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

2024-11-01 00:00:00

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

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

-66.3497

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

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null

pbe

false

feb72fd8646e4020422311deb7027d12_63_Mg2Te2O8

[ "Nd", "Pa", "S" ]

4

A2BC

NdPaS2

Nd1 Pa1 S2

3

[ 1, 1, 1 ]

3

[ [ 3.80203061, 0, 0 ], [ 1.9010153, 3.29265509, 0 ], [ 1.9010153, 1.0975517, 7.22649818 ] ]

agm005114552

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

[ "Nd", "Pa", "S", "S" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.34950644, 0, 0 ], [ 0, 0.34950644, 0 ], [ 0, 0, 0.24601348 ] ]

-29.132598

[ 0.018, 0.558, -0.007, -0.013 ]

[ [ 0, 0, 0.00168016 ], [ 0, 0, 0.00130978 ], [ 0, 0, -0.00054978 ], [ 0, 0, -0.00244016 ] ]

0.71012

5.506246

pbe

true

3b18fc2e712aed5e460bcf54f396e77f_160_Nd1Pa1S2

[ "Al", "Be", "Pt", "Pu" ]

10

A4B3C2D

AlBe3Pt4Pu2

Pu2 Be3 Al1 Pt4

4

[ 1, 1, 1 ]

3

[ [ 4.02690361, 0, 0 ], [ 0, 4.02690361, 0 ], [ 0, 0, 10.11667611 ] ]

agm004519650

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

[ "Pu", "Pu", "Be", "Be", "Be", "Al", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.1, 0.3, 0.4, 0.2 ]

[ [ -0.2803257, 0, 0 ], [ 0, -0.2803257, 0 ], [ 0, 0, 0.39232355 ] ]

-75.294594

[ 5.162, 5.162, 0.025, 0.002, 0.002, 0.006, 0.008, 0.005, 0.012, 0.012 ]

[ [ 0, 0, -0.00574815 ], [ 0, 0, 0.00574815 ], [ 0, 0, 0 ], [ 0, 0, -0.0079947 ], [ 0, 0, 0.0079947 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00119344 ], [ 0, 0, -0.00119344 ] ]

11.011215

26.299078

pbe

true

dc04dd89b95615ee8ef953ff47274d11_115_Pu2Be3Al1Pt4

[ "Cs", "Cu", "I", "La" ]

20

A6B2CD

CsCu2I6La

Cs2 La2 Cu4 I12

4

[ 1, 1, 1 ]

3

[ [ 9.6091945, -0.83420529, 0.08829235 ], [ -2.00436838, 9.43477741, 0.08829235 ], [ -2.14584348, -2.42681177, 9.83914137 ] ]

agm004946351

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

[ "Cs", "Cs", "La", "La", "Cu", "Cu", "Cu", "Cu", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.6, 0.1 ]

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-65.017942

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0

pbe

true

c3403ed791ccb36775ae0a6ba9f325b0_15_Cs2La2Cu4I12

[ "Dy", "P", "Rh", "Sm" ]

18

A12B3C2D

DyP3Rh12Sm2

Sm2 Dy1 P3 Rh12

4

[ 1, 1, 1 ]

3

[ [ 6.5077262, -1.42247941, -1.00895094 ], [ 1.97694518, 6.36126055, -1.00895094 ], [ 1.97694518, 1.15074575, 6.33714462 ] ]

agm004503664

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

[ "Sm", "Sm", "Dy", "P", "P", "P", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.05555555555555555, 0.16666666666666666, 0.6666666666666666, 0.1111111111111111 ]

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-0.000002

18.032833

pbe

true

9a4bfee0f5364d6512523e1559a9821a_166_Sm2Dy1P3Rh12

[ "B", "Ni", "Si" ]

8

A2BC

BNi2Si

Si2 Ni4 B2

3

[ 1, 1, 1 ]

3

[ [ 4.41139358, 0, 0 ], [ 0, 4.41139358, 0 ], [ 2.20569679, 2.20569679, 5.46894204 ] ]

agm002795340

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

[ "Ni", "Ni", "Ni", "Ni", "Si", "Si", "B", "B" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -7.273888, 0, 0 ], [ 0, -7.273888, 0 ], [ 0, 0, -3.8803082 ] ]

-44.702626

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

[ [ 0.00609483, 0, 0 ], [ -0.00609483, 0, 0 ], [ 0, -0.00609483, 0 ], [ 0, 0.00609483, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.779423

pbe

true

002a826d204a0dbf4c925a201ee560ac_122_Si2Ni4B2

[ "Fe", "Hf", "N", "Sn" ]

8

A4B2CD

FeHf4N2Sn

Fe1 Hf4 N2 Sn1

4

[ 1, 1, 1 ]

3

[ [ 3.192239474, 0, 0 ], [ -1.596119737, 2.76456048, 0 ], [ 0, 0, 13.955444124 ] ]

oqmd-8943178

[ [ 9.832965066136236e-17, 1.84304, 0 ], [ 1.59612, 0.92152, 1.93224 ], [ 9.832965066136236e-17, 1.84304, 4.5639 ], [ 9.832965066136236e-17, 1.84304, 9.39154 ], [ 1.59612, 0.92152, 12.0232 ], [ 0, 0, 3.26665 ], [ 0, 0, 10.68879 ], [ 1.59612, 0.92152, 6.97772 ] ]

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

[ "Fe", "Hf", "Hf", "Hf", "Hf", "N", "N", "Sn" ]

2024-11-01 00:00:00

[ 0.125, 0.5, 0.25, 0.125 ]

[ [ 14.39669298, 0, 0 ], [ 0, 14.39669298, 0 ], [ 0, 0, 16.74632104 ] ]

-76.1529

[ 1.156, -0.116, -0.006, -0.008, -0.119, -0.006, -0.006, -0.004 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.019758 ], [ 0, 0, 0.013404 ], [ 0, 0, -0.013404 ], [ 0, 0, -0.019758 ], [ 0, 0, 0.020485 ], [ 0, 0, -0.020485 ], [ 0, 0, 0 ] ]

0.80538

null

pbe

true

1edb1f03e1f8e9891c4a8884077cedd3_187_Hf4Fe1Sn1N2

[ "O", "P", "Ti", "Tl" ]

5

A2BCD

OP2TiTl

Ti1 Tl1 P2 O1

4

[ 1, 1, 1 ]

3

[ [ 5.05557337, 0, 0 ], [ 0, 5.05557337, 0 ], [ 0, 0, 4.06772564 ] ]

agm001763145

[ [ 0, 2.527786685, 0 ], [ 2.527786685, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.03386282 ], [ 2.527786685, 2.527786685, 2.03386282 ] ]

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

[ "P", "P", "Tl", "O", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.30179298, 0, 0 ], [ 0, 0.30179298, 0 ], [ 0, 0, 0.15032557 ] ]

-21.47467

[ 0, 0, 0, 0, 0 ]

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

-0.000033

4.109282

pbe

true

5850e8b92b48d04f9f67d668df5bf9ff_123_Ti1Tl1P2O1

[ "C", "Cr", "Tc" ]

4

A2BC

CCr2Tc

Cr2 Tc1 C1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.81291287, 2.81291287 ], [ 2.81291287, 0, 2.81291287 ], [ 2.81291287, 2.81291287, 0 ] ]

agm002651014

[ [ 1.406456435, 1.406456435, 1.406456435 ], [ 4.219369305, 4.219369305, 4.219369305 ], [ 0, 0, 0 ], [ 2.81291287, 2.81291287, 2.81291287 ] ]

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

[ "Cr", "Cr", "C", "Tc" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.3416715, 0, 0 ], [ 0, 3.3416715, 0 ], [ 0, 0, 3.3416715 ] ]

-34.589046

[ 1.029, 1.029, -0.04, -0.186 ]

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

1.902387

4.740159

pbe

true

c50dec6a92e732ce3018c45f7b26b69b_225_Cr2Tc1C1

[ "C", "Rh", "Tm" ]

4

A2BC

CRhTm2

Tm2 Rh1 C1

3

[ 1, 1, 1 ]

3

[ [ 3.47286002, 0, 0 ], [ 1.73643001, 3.007585, 0 ], [ 1.73643001, 1.00252834, 6.87874897 ] ]

agm001981527

[ [ 3.47286002, 2.00505667, 3.439374485 ], [ 5.20928831093429, 3.007584012153238, 4.804415648965973 ], [ 1.7364317290657099, 1.0025293278467617, 2.0743333210340267 ], [ 0, 0, 0 ] ]

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

[ "C", "Tm", "Tm", "Rh" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.0861947, 0, 0 ], [ 0, 0.0861947, 0 ], [ 0, 0, -0.0126749 ] ]

-27.287456

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00465015 ], [ 0, 0, 0.00465015 ], [ 0, 0, 0 ] ]

-0

2.781152

pbe

true

66e68efe71a5fe138831b4a34a73a096_166_Tm2Rh1C1

[ "Hg", "Pt", "Yb" ]

4

A2BC

HgPt2Yb

Yb1 Hg1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 4.74859017, 0, 0 ], [ 2.37429508, 4.11239972, 0 ], [ 2.37429508, 1.37079991, 3.87720764 ] ]

agm002245986

[ [ 2.3742950824999998, 1.3707999075, 0.96930191 ], [ 7.122885247499999, 4.1123997225, 2.90790573 ], [ 4.7485901649999995, 2.741599815, 1.93860382 ], [ 0, 0, 0 ] ]

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

[ "Yb", "Hg", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.11616, 0, 0 ], [ 0, 3.11616, 0 ], [ 0, 0, 3.11616 ] ]

-16.168804

[ 0, 0, 0, 0 ]

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

-0

2.080504

pbe

true

132822a20ed4374fc296a59dad33317c_225_Yb1Hg1Pt2

[ "Li", "Re", "Zr" ]

3

ABC

LiReZr

Li1 Zr1 Re1

3

[ 1, 1, 1 ]

3

[ [ 2.75137355, 0.0100444, -0.00232614 ], [ -0.84217532, 2.619031, -0.01449453 ], [ -0.99917614, -1.30342482, 7.28599804 ] ]

agm002096686

[ [ 1.6401354426273005, 0.21871561534420947, 2.0103675782939443 ], [ -0.18204135353025253, 1.5416068595997543, 4.776787446964089 ], [ -1.1541033833469483, 0.21375927328643612, 7.1092512397017655 ] ]

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

[ "Li", "Zr", "Re" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.0909886, -0.13254979, 0.09993142 ], [ -0.13255075, 4.07798, 0.00028687 ], [ 0.09993182, 0.00028607, 3.6847205 ] ]

-22.125495

[ 0, 0, 0 ]

[ [ 0.00011142, 0.0053858, 0.00982996 ], [ 0.00059481, -0.00383572, -0.00316847 ], [ -0.00070622, -0.00155009, -0.00666149 ] ]

0.000005

1.990175

pbe

true

0e4cd9dfac4bd3630c22e5e2a95da09e_1_Li1Zr1Re1

[ "Li", "Sn", "Tl" ]

7

A4B2C

Li4Sn2Tl

Li4 Tl1 Sn2

3

[ 1, 1, 1 ]

3

[ [ 4.99951191, 6e-8, 7e-8 ], [ -2.49975641, 3.83162251, 0.99246673 ], [ 1.5e-7, 2.02556428, 8.30841116 ] ]

agm005975067

[ [ 2.499755682844205, 3.064099644628567, 2.6213819234024105 ], [ -3.2844204963692735e-8, 2.793087205371433, 6.67949603659759 ], [ 2.4997534849446805, 1.8804153178515293, 5.529579790417919 ], [ 0.0000021650553195934877, 3.976771532148471, 3.7712981695820815 ], [ 7.5e-8, 1.01278214, 4.15420558 ], [ 2.4997559110153933, 3.584364944866452, 8.036972127638794 ], [ -2.610153928926518e-7, 2.2728219051335476, 1.2639058323612058 ] ]

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

[ "Li", "Li", "Li", "Li", "Tl", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.5714285714285714, 0.2857142857142857, 0.14285714285714285 ]

[ [ 3.0636117, -3.6e-7, 2e-7 ], [ -3.6e-7, 2.9764454, -0.10269113 ], [ 2e-7, -0.10269157, 2.921502 ] ]

-19.550203

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

[ [ 0, 0.00163758, 0.00002015 ], [ 0, -0.00163758, -0.00002015 ], [ 0, 0.00166477, -0.00228572 ], [ 0, -0.00166477, 0.00228572 ], [ 0, 0, 0 ], [ 0, 0.00172919, -0.0020622 ], [ 0, -0.00172919, 0.0020622 ] ]

0

1.688043

pbe

true

0439caab5e25ccc5c4adf73a949358e0_12_Li4Tl1Sn2

[ "Ca", "La", "Nd", "Sr" ]

4

ABCD

CaLaNdSr

Sr1 Ca1 La1 Nd1

4

[ 1, 1, 1 ]

3

[ [ 6.13952366, 0, 0 ], [ 3.06976183, 5.31698345, 0 ], [ 3.06976183, 1.77232782, 5.01290007 ] ]

agm001406764

[ [ 3.06976183, 1.7723278175000001, 1.2532250175 ], [ 6.13952366, 3.5446556350000002, 2.506450035 ], [ 0, 0, 0 ], [ 9.20928549, 5.316983452500001, 3.7596750524999996 ] ]

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

[ "Sr", "Ca", "Nd", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.75982744, 0, 0 ], [ 0, 0.75982744, 0 ], [ 0, 0, 0.75982744 ] ]

-12.780023

[ 0, 0, 0, 0.001 ]

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

0.002062

4.055177

pbe

true

3dcf73038eaa4d97e9627e57eaffe210_216_Sr1Ca1La1Nd1

[ "As", "O", "Se", "Y" ]

5

A2BCD

AsOSe2Y

Y1 As1 Se2 O1

4

[ 1, 1, 1 ]

3

[ [ 4.61527957, 0, 0 ], [ 0, 4.61527957, 0 ], [ 0, 0, 4.39522433 ] ]

agm001788867

[ [ 2.307639785, 2.307639785, 2.197612165 ], [ 0, 0, 2.197612165 ], [ 0, 0, 0 ], [ 0, 2.307639785, 0 ], [ 2.307639785, 0, 0 ] ]

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

[ "Y", "As", "O", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.36795825, 0, 0 ], [ 0, 0.36795825, 0 ], [ 0, 0, 0.03837804 ] ]

-25.735902

[ 0, 0, 0, 0, 0 ]

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

0

1.864905

pbe

true

c6c27f41aca512d085f74ef25b8fd4d6_123_Y1As1Se2O1

[ "Cr", "N", "Pd", "Te" ]

5

A2BCD

CrNPdTe2

Cr1 Te2 Pd1 N1

4

[ 1, 1, 1 ]

3

[ [ 5.29846557, 0, 0 ], [ 0, 5.29846557, 0 ], [ 0, 0, 3.48409964 ] ]

agm001802446

[ [ 0, 0, 0 ], [ 0, 2.649232785, 0 ], [ 2.649232785, 0, 0 ], [ 2.649232785, 2.649232785, 1.74204982 ], [ 0, 0, 1.74204982 ] ]

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

[ "Cr", "Te", "Te", "Pd", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.06802051, 0, 0 ], [ 0, 0.06802051, 0 ], [ 0, 0, 0.02233873 ] ]

-28.514675

[ 1.554, -0.034, -0.034, 0.028, -0.162 ]

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

1.443156

3.258215

pbe

true

bb0ad3419ba6fbf0485c0aee07c3c057_123_Cr1Te2Pd1N1

[ "Ag", "Fe", "Pd" ]

4

A2BC

AgFePd2

Fe1 Ag1 Pd2

3

[ 1, 1, 1 ]

3

[ [ 3.66954337, 0, 0 ], [ 0, 4.08903317, 0 ], [ 0, 0, 4.08903317 ] ]

agm001205016

[ [ 0, 0, 2.044516585 ], [ 0, 2.044516585, 0 ], [ 1.834771685, 0, 0 ], [ 1.834771685, 2.044516585, 2.044516585 ] ]

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

[ "Pd", "Pd", "Ag", "Fe" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 8.181506, 0, 0 ], [ 0, 8.706789, 0 ], [ 0, 0, 8.706789 ] ]

-21.556038

[ 0.268, 0.268, 0.042, 3.248 ]

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

3.854689

3.891982

pbe

true

a026303db1d3012f3b15f29b3a698063_123_Fe1Ag1Pd2

[ "B", "Fe", "Os" ]

8

A2BC

BFe2Os

Fe4 B2 Os2

3

[ 1, 1, 1 ]

3

[ [ 4.6661682, 0, 0 ], [ 0, 4.6661682, 0 ], [ 2.3330841, 2.3330841, 4.98700193 ] ]

agm002794501

[ [ 2.3330841, 2.3330841, 0 ], [ 2.3330841, 4.6661682, 2.493500965 ], [ 0, 0, 0 ], [ 4.6661682, 2.3330841, 2.493500965 ], [ 3.1711446602638387, 1.16654205, 1.2467504825 ], [ 1.4950235397361622, 3.4996261500000005, 1.2467504825 ], [ 3.49962615, 3.8281076397361624, 3.7402514475 ], [ 5.832710250000001, 5.504228760263839, 3.7402514475 ] ]

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

[ "B", "B", "Os", "Os", "Fe", "Fe", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 6.80166, 0, 0 ], [ 0, 6.80166, 0 ], [ 0, 0, 6.4273744 ] ]

-62.223499

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0081245, 0, 0 ], [ 0.0081245, 0, 0 ], [ 0, 0.0081245, 0 ], [ 0, -0.0081245, 0 ] ]

0

6.777711

pbe

true

066806ff57db15b3c4ab0a9b21111960_122_Fe4B2Os2

[ "Ca", "Mn", "Pa" ]

3

ABC

CaMnPa

Ca1 Mn1 Pa1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.208208382, 3.208208382 ], [ 3.208208382, 0, 3.208208382 ], [ 3.208208382, 3.208208382, 0 ] ]

oqmd-6928514

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[ "Ca", "Mn", "Pa" ]

2024-11-01 00:00:00

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2023-11-16 06:57:59

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[ "Eu", "Eu", "Eu", "Na", "H" ]

2023-11-16 06:57:59

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Mg48 Al20 Hg12

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

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2023-11-16 06:57:59

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pbe

true

b3ecb71d9ee2c4d0e771c6972ffc716f_230_Mg48Al20Hg12

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

16

A5B2C

Fe2GeNi5

Fe4 Ni10 Ge2

3

[ 1, 1, 1 ]

3

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agm005875856

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

2023-11-16 06:57:59

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16.55219

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pbe

true

cd8a323c7b99c7859730e0a3b676d6e2_55_Fe4Ni10Ge2

[ "Be", "K", "Pu" ]

3

ABC

BeKPu

Be1 K1 Pu1

3

[ 1, 1, 1 ]

3

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oqmd-5544825

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[ "Be", "K", "Pu" ]

2024-11-01 00:00:00

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6.97293

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pbe

true

b43e530006ba7147e04ef4389ac19b29_216_K1Pu1Be1

[ "Ce", "Cl", "Ge", "P" ]

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A4B2CD

Ce4Cl2GeP

Ce4 Ge1 P1 Cl2

4

[ 1, 1, 1 ]

3

[ [ 4.16678223, -0.00000244, -9.8e-7 ], [ 0.00004307, 6.98661432, -0.05499954 ], [ 0.0000395, 2.54202022, 6.75969431 ] ]

agm004853835

[ [ 0.0000740132992376, 7.107661834484247, 4.978959724020344 ], [ 4.166786619923888, 2.420976932409343, 1.7257238439398617 ], [ 2.083441664879318, 5.839032869871784, 1.7239013286815568 ], [ 2.0834189683420217, 3.6896036747247565, 4.9807856466255735 ], [ 2.083447983262625, 6.0353353689138105, 6.732190587654515 ], [ 0.000043368310445, 4.76428678940385, 3.352378133621145 ], [ 0.00003950000357, 2.5420246645941, 6.75968749530615 ], [ 2.08341086500357, 1.2710133345941, 3.3798398503061504 ] ]

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

[ "Ce", "Ce", "Ce", "Ce", "Ge", "P", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 2.469481, 0.0000143, 0.00000737 ], [ 0.0000143, 2.6089797, -0.11605597 ], [ 0.00000737, -0.11607294, 2.4669466 ] ]

-48.248508

[ 0.521, 0.521, 0.648, 0.648, -0.024, -0.023, -0.013, -0.012 ]

[ [ -3e-8, -0.00549852, 0.00005668 ], [ 3e-8, 0.00549852, -0.00005668 ], [ -2e-8, -0.00393727, 0.00206112 ], [ 2e-8, 0.00393727, -0.00206112 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.705895

20.55799

pbe

true

237abc6a5f218784a19f5df9675f97f2_10_Ce4Ge1P1Cl2

[ "Cu", "Ga", "Rh", "Sm" ]

20

A5B2C2D

CuGa2Rh5Sm2

Sm4 Ga4 Cu2 Rh10

4

[ 1, 1, 1 ]

3

[ [ 3.53629849, 0, 0 ], [ 0, 9.84900171, 0 ], [ 0, 0, 9.84900171 ] ]

agm005138981

[ [ 0, 6.643539310102305, 1.7190384551023055 ], [ 0, 3.2054623998976943, 8.129963254897694 ], [ 0, 1.7190384551023055, 3.2054623998976943 ], [ 0, 8.129963254897694, 6.643539310102305 ], [ 0, 1.235992688885099, 6.160493543885099 ], [ 0, 8.6130090211149, 3.6885081661149006 ], [ 0, 6.160493543885099, 8.6130090211149 ], [ 0, 3.6885081661149006, 1.235992688885099 ], [ 0, 0, 0 ], [ 0, 4.924500855, 4.924500855 ], [ 1.768149245, 1.9838402909176391, 0.6287781943495121 ], [ 1.768149245, 7.86516141908236, 9.220223515650487 ], [ 1.768149245, 0.6287781943495121, 7.86516141908236 ], [ 1.768149245, 6.908341145917639, 4.295722660650488 ], [ 1.768149245, 9.220223515650487, 1.9838402909176391 ], [ 1.768149245, 2.9406605640823607, 5.553279049349513 ], [ 1.768149245, 5.553279049349513, 6.908341145917639 ], [ 1.768149245, 4.295722660650488, 2.9406605640823607 ], [ 1.768149245, 4.924500855, 0 ], [ 1.768149245, 0, 4.924500855 ] ]

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

[ "Sm", "Sm", "Sm", "Sm", "Ga", "Ga", "Ga", "Ga", "Cu", "Cu", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.5, 0.2 ]

[ [ 0.37825784, 0, 0 ], [ 0, 0.49185303, 0 ], [ 0, 0, 0.49185303 ] ]

-124.267539

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

[ [ 0, 0.00062383, 0.00062383 ], [ 0, -0.00062383, -0.00062383 ], [ 0, 0.00062383, -0.00062383 ], [ 0, -0.00062383, 0.00062383 ], [ 0, -0.00061385, -0.00061385 ], [ 0, 0.00061385, 0.00061385 ], [ 0, -0.00061385, 0.00061385 ], [ 0, 0.00061385, -0.00061385 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00040966, 0.00229097 ], [ 0, 0.00040966, -0.00229097 ], [ 0, 0.00229097, 0.00040966 ], [ 0, -0.00040966, -0.00229097 ], [ 0, -0.00229097, -0.00040966 ], [ 0, 0.00040966, 0.00229097 ], [ 0, 0.00229097, -0.00040966 ], [ 0, -0.00229097, 0.00040966 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000003

8.685307

pbe

true

d52484cad55b702d49876de027dcedad_127_Sm4Ga4Cu2Rh10

[ "Co", "Ga", "Ru", "Sc" ]

8

A4B2CD

CoGaRu2Sc4

Sc4 Ga1 Co1 Ru2

4

[ 1, 1, 1 ]

3

[ [ 4.55440118, 0, 0 ], [ 2.27720059, 3.94422713, 0 ], [ 2.27720059, 1.31474237, 7.45781657 ] ]

agm004791714

[ [ 4.554401202772006, 2.6294847607515934, 6.409057684248128 ], [ 6.831601792772006, 3.9442271405749536, 2.877751259617854 ], [ 2.277200567227994, 1.314742359425046, 4.580065310382146 ], [ 4.5544011572279945, 2.629484739248406, 1.0487588857518724 ], [ 0, 0, 0 ], [ 4.55440118, 2.62948475, 3.728908285 ], [ 6.831601747227994, 3.9442271118278223, 5.621054195362399 ], [ 2.2772006127720057, 1.3147423881721778, 1.8367623746376018 ] ]

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

[ "Sc", "Sc", "Sc", "Sc", "Ga", "Co", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.25, 0.5 ]

[ [ 4.2176576, 0, 0 ], [ 0, 4.2176576, 0 ], [ 0, 0, 4.2684584 ] ]

-58.369764

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

[ [ 0, 0, -0.00093617 ], [ 0, 0, -0.00198134 ], [ 0, 0, 0.00198134 ], [ 0, 0, 0.00093617 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00356159 ], [ 0, 0, -0.00356159 ] ]

0.000173

4.769332

pbe

true

348e38077347fa9d438942baeefa5b01_166_Sc4Ga1Co1Ru2

[ "Ru", "Tc", "Te" ]

4

A2BC

Ru2TcTe

Tc1 Te1 Ru2

3

[ 1, 1, 1 ]

3

[ [ 3.8768989, 0, 0 ], [ 0, 4.04379538, 0 ], [ 0, 0, 4.04379538 ] ]

agm004382271

[ [ 0, 0, 0 ], [ 0, 2.02189769, 2.02189769 ], [ 1.93844945, 2.02189769, 0 ], [ 1.93844945, 0, 2.02189769 ] ]

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

[ "Ru", "Ru", "Tc", "Te" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 6.148949, 0, 0 ], [ 0, 6.2304754, 0 ], [ 0, 0, 6.2304754 ] ]

-30.221526

[ 0.258, 0.258, 1.081, -0.004 ]

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

1.729939

5.328744

pbe

true

4bb0d329af652edd5b8b729790bcc02c_123_Tc1Te1Ru2

[ "Al", "Ca", "Li", "Pt" ]

5

A2BCD

AlCaLi2Pt

Li2 Ca1 Al1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 4.80501889, 0, 0 ], [ 0, 4.76438445, 0 ], [ 0, 0, 4.80501889 ] ]

agm001591184

[ [ 2.402509445, 2.382192225, 2.402509445 ], [ 0, 2.382192225, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.402509445 ], [ 2.402509445, 0, 0 ] ]

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

[ "Ca", "Al", "Pt", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.378821, 0, 0 ], [ 0, -0.755057, 0 ], [ 0, 0, 0.378821 ] ]

-17.592363

[ 0, 0, 0, 0, 0 ]

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

-0

3.029762

pbe

true

3d21e5b55f49801350ce9f8edb44ec35_123_Li2Ca1Al1Pt1

[ "F", "Ir", "N", "W" ]

5

A2BCD

F2IrNW

Ir1 W1 N1 F2

4

[ 1, 1, 1 ]

3

[ [ 4.54314644, 0, 0 ], [ 0, 4.54314644, 0 ], [ 0, 0, 3.68542513 ] ]

agm001697986

[ [ 0, 0, 1.842712565 ], [ 0, 0, 0 ], [ 2.27157322, 2.27157322, 1.842712565 ], [ 0, 2.27157322, 0 ], [ 2.27157322, 0, 0 ] ]

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

[ "N", "Ir", "W", "F", "F" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.5441487, 0, 0 ], [ 0, 1.5441487, 0 ], [ 0, 0, 1.6029123 ] ]

-26.229542

[ -0.033, -0.24, 3.691, 0.014, 0.014 ]

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

4.141007

4.857709

pbe

true

a58391b993614cb021dc21998de3606d_123_Ir1W1N1F2

[ "Be", "I", "Pt", "Te" ]

5

A2BCD

BeI2PtTe

Be1 Te1 Pt1 I2

4

[ 1, 1, 1 ]

3

[ [ 4.98634857, 0, 0 ], [ 0, 4.98634857, 0 ], [ 0, 0, 5.13939942 ] ]

agm001713907

[ [ 0, 2.493174285, 0 ], [ 2.493174285, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.56969971 ], [ 2.493174285, 2.493174285, 2.56969971 ] ]

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

[ "I", "I", "Be", "Te", "Pt" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.38405758, 0, 0 ], [ 0, 0.38405758, 0 ], [ 0, 0, 0.6593344 ] ]

-12.011113

[ 0, 0, 0, 0, 0 ]

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

0.000001

6.226148

pbe

true

cd5cc00f1b48aae289ee673e23077bc9_123_Be1Te1Pt1I2

[ "Ho", "N", "Nd", "Pa" ]

12

A6B3C2D

HoN6Nd3Pa2

Nd3 Ho1 Pa2 N6

4

[ 1, 1, 1 ]

3

[ [ 6.14668898, -0.00263178, 0.00101281 ], [ -3.07412798, 5.32273703, 0.00101281 ], [ -1.02405937, -1.77314743, 5.8676751 ] ]

agm004654378

[ [ -2.0591243553745664, 3.554244110423321, 2.93485036 ], [ 4.1076259853745665, -0.007286290423320407, 2.93485036 ], [ 1.0242508150000003, 1.7734789100000001, 2.93485036 ], [ 0, 0, 0 ], [ -0.0012123511358397823, 3.548012608432615, 0.00101281 ], [ 3.0737733511358405, 1.772092641567385, 0.00101281 ], [ 3.1069465874924957, 1.7115064783212326, 4.600952959566648 ], [ 2.0146577656619082, 3.4883575472984867, 1.2700514196003962 ], [ -1.0584449574924952, 1.835451341678767, 1.2687477604333517 ], [ -0.07026856045948209, 3.5464677973628587, 4.600952959566648 ], [ 0.03384386433809206, 0.05860027270151289, 4.599649300399603 ], [ 2.1187701904594824, 0.0004900226371410641, 1.2687477604333517 ] ]

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

2023-11-16 06:57:59

[ 0.08333333333333333, 0.5, 0.25, 0.16666666666666666 ]

[ [ 0.5306851, -0.04623804, 0.01845206 ], [ -0.04623804, 0.47732866, 0.03194954 ], [ 0.01845209, 0.03194959, 0.514408 ] ]

-106.986881

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

[ [ -0.00045773, 0.00026436, 0 ], [ 0.00045773, -0.00026436, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00363569, 0.00209975, 0 ], [ 0.00363569, -0.00209975, 0 ], [ -0.00010027, 0.00005694, 0.00029957 ], [ -0.00002934, -0.00005081, -0.00191453 ], [ 0.00010027, -0.00005694, -0.00029957 ], [ 0.00009943, -0.0000584, 0.00029957 ], [ 0.00002934, 0.00005081, 0.00191453 ], [ -0.00009943, 0.0000584, -0.00029957 ] ]

-0.000031

5.180471

pbe

true

823a37295ac57b2dd407677cb9c87589_12_Nd3Ho1Pa2N6

[ "Cu", "K", "Os", "S", "Te" ]

12

A2BCDE

CuKOsS2Te

Cu1 K1 Os1 S2 Te1

5

[ 1, 1, 1 ]

3

[ [ 1.854325318, -7.742500571, 0 ], [ 1.854325318, 7.742500571, 0 ], [ 0, 0, 9.674939319 ] ]

oqmd-4957787

[ [ 1.85433, 7.281429999999998, 2.4187300000000036 ], [ 1.8543299999999996, -7.28143, 7.256200000000002 ], [ 1.8543299999999991, -3.2977899999999996, 2.4187300000000036 ], [ 1.8543299999999991, 3.2977899999999996, 7.256200000000002 ], [ 1.8543299999999991, 1.2724946202318717e-17, 0 ], [ 1.8543299999999991, 1.2724946202318717e-17, 4.837469999999999 ], [ 1.8543300000000005, 6.255400000000001, 0.4631800000000001 ], [ 1.8543300000000005, 6.255400000000001, 4.3742899999999985 ], [ 1.8543300000000005, -6.255400000000002, 5.300649999999998 ], [ 1.8543300000000005, -6.255400000000002, 9.211759999999996 ], [ 1.854330000000001, 1.376119999999996, 2.4187300000000036 ], [ 1.8543299999999991, -1.376120000000004, 7.256200000000002 ] ]

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

[ "Cu", "Cu", "K", "K", "Os", "Os", "S", "S", "S", "S", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 7.89724331, 0, 0 ], [ 0, 7.71179111, 0 ], [ 0, 0, 7.04380332 ] ]

-58.4542

[ 0, 0, 0, 0, -0.001, 0.006, 0, 0.001, 0.001, 0, 0, 0 ]

[ [ 0, 0.012521, 0 ], [ 0, -0.012521, 0 ], [ 0, 0.031811, 0 ], [ 0, -0.031811, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.037968, 0.005255 ], [ 0, -0.037968, -0.005255 ], [ 0, 0.037968, 0.005255 ], [ 0, 0.037968, -0.005255 ], [ 0, 0.023246, 0 ], [ 0, -0.023246, 0 ] ]

0.023511

null

pbe

true

8ec024f578d00515fc7201963417c8ce_63_K2Cu2Te2Os2S4

[ "Bi", "Ni", "Pm" ]

10

A3BC

BiNiPm3

Pm6 Ni2 Bi2

3

[ 1, 1, 1 ]

3

[ [ 4.31383683, -0.00102407, 0 ], [ 0.00149943, 6.87133114, 0 ], [ 0, 0, 9.80468701 ] ]

agm003711002

[ [ 3.236502195, 5.1527303025, 0.8906504144731425 ], [ 1.078834065, 1.7175767675, 8.914036595526857 ], [ 3.2368583735275323, 6.833199952071735, 6.370618425761974 ], [ 3.236146016472467, 3.4722606529282642, 6.370618425761974 ], [ 1.0784778864724673, 0.0371071179282648, 3.4340685842380267 ], [ 1.0791902435275325, 3.398046417071735, 3.4340685842380267 ], [ 3.236502195, 5.1527303025, 3.9732294994803676 ], [ 1.078834065, 1.7175767675, 5.831457510519632 ], [ 3.23575248, 1.7170647325, 1.4677493895382374 ], [ 1.0795837799999999, 5.1532423375, 8.336937620461763 ] ]

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

[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Ni", "Ni", "Bi", "Bi" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ -1.1471682, 0.00006674, 0 ], [ 0.00006674, -0.94212204, 0 ], [ 0, 0, -0.9032009 ] ]

-52.481951

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

[ [ 0, 0, -0.0064449 ], [ 0, 0, 0.0064449 ], [ -7.4e-7, -0.00338074, 0.00708546 ], [ 7.4e-7, 0.00338074, 0.00708546 ], [ 7.4e-7, 0.00338074, -0.00708546 ], [ -7.4e-7, -0.00338074, -0.00708546 ], [ 0, 0, 0.00674868 ], [ 0, 0, -0.00674868 ], [ 0, 0, -0.00512023 ], [ 0, 0, 0.00512023 ] ]

-0.000001

8.54267

pbe

true

27fbc30e1a7fb51df09b182b72adde64_59_Pm6Ni2Bi2

[ "Bi", "Sn", "Te" ]

5

A2B2C

Bi2Sn2Te

Sn2 Bi2 Te1

3

[ 1, 1, 1 ]

3

[ [ 4.39465659, 0, 0 ], [ 0, 4.39465659, 0 ], [ 2.19732829, 2.19732829, 8.17536499 ] ]

agm002946986

[ [ 0, 0, 0 ], [ 2.197328293993695, 2.197328293993695, 1.645382950788889 ], [ 4.394656586006306, 4.394656586006306, 6.529982039211111 ], [ 4.3946565875, 2.1973282925, 4.087682495 ], [ 2.1973282925, 4.3946565875, 4.087682495 ] ]

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

[ "Te", "Bi", "Bi", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.4, 0.4, 0.2 ]

[ [ 2.4701457, 0, 0 ], [ 0, 2.4701457, 0 ], [ 0, 0, -1.2518731 ] ]

-18.523454

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.03684812 ], [ 0, 0, -0.03684812 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.729976

pbe

true

96b11446964ca161d9632f7a9bfd2992_139_Sn2Bi2Te1

[ "Ag", "Al", "Sc" ]

8

A2BC

AgAl2Sc

Sc2 Al4 Ag2

3

[ 1, 1, 1 ]

3

[ [ 4.04971708, 0, 0 ], [ 0, 4.04971708, 0 ], [ 2.02485854, 2.02485854, 9.89668306 ] ]

agm002790857

[ [ 2.02485854, 2.02485854, 0 ], [ 2.02485854, 4.04971708, 4.94834153 ], [ 3.0574249066887877, 1.01242927, 2.474170765 ], [ 0.9922921733112123, 3.03728781, 2.474170765 ], [ 3.0372878099999996, 3.0171507133112123, 7.422512295000001 ], [ 5.06214635, 5.082283446688788, 7.422512295000001 ], [ 0, 0, 0 ], [ 4.04971708, 2.02485854, 4.94834153 ] ]

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

[ "Sc", "Sc", "Al", "Al", "Al", "Al", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.8420937, 0, 0 ], [ 0, 3.8420937, 0 ], [ 0, 0, 1.2768737 ] ]

-32.891264

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00498243, 0, 0 ], [ 0.00498243, 0, 0 ], [ 0, 0.00498243, 0 ], [ 0, -0.00498243, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

5.552392

pbe

true

c763f3c27199286c10700c34c332fac9_122_Sc2Al4Ag2

[ "Cd", "Ce", "Nd" ]

4

A2BC

CdCe2Nd

Ce2 Nd1 Cd1

3

[ 1, 1, 1 ]

3

[ [ 5.12040434, 0, 0 ], [ 0, 4.73809742, 0 ], [ 0, 0, 4.73809742 ] ]

agm001200700

[ [ 2.56020217, 2.36904871, 2.36904871 ], [ 0, 0, 2.36904871 ], [ 0, 2.36904871, 0 ], [ 2.56020217, 0, 0 ] ]

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

[ "Nd", "Ce", "Ce", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.1655817, 0, 0 ], [ 0, 4.194023, 0 ], [ 0, 0, 4.194023 ] ]

-17.613525

[ 0.072, 0.774, 0.774, -0.002 ]

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

2.092691

11.698319

pbe

true

5443237dc645ad110bba093c9d695e52_123_Ce2Nd1Cd1

[ "Co", "Dy", "In" ]

6

ABC

CoDyIn

Dy2 In2 Co2

3

[ 1, 1, 1 ]

3

[ [ 4.61113135, 0, 0 ], [ -2.30556567, 3.98091662, -0.29754242 ], [ 0, -2.12504069, 7.2514677 ] ]

agm003606186

[ [ 2.3055657005303476, 1.4539064372108117, 1.614897308083593 ], [ -2.0530347882479884e-8, 0.40196949278918837, 5.339027971916407 ], [ 2.305565675, -1.062520345, 3.62573385 ], [ 0, 0, 0 ], [ 2.4310217771296856e-8, 0.1966432974486452, 2.6628212680447345 ], [ 2.3055656556897817, 1.659232632551355, 4.291104011955265 ] ]

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

[ "Dy", "Dy", "In", "In", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.8225622, 0, 0 ], [ 0, 2.8207555, 0.00040489 ], [ 0, 0.00040489, 2.8168495 ] ]

-29.889381

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

[ [ 0, 0.00024591, 0.00327927 ], [ 0, -0.00024591, -0.00327927 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00001712, -0.00022834 ], [ 0, 0.00001712, 0.00022834 ] ]

0.005981

6.243976

pbe

true

98ef094c9385f5bb7bed7e008df807e3_166_Dy2In2Co2

[ "Co", "Fe", "Si" ]

8

A4B3C

Co4Fe3Si

Fe3 Co4 Si1

3

[ 1, 1, 1 ]

3

[ [ 3.80964878, 0, -1.02835311 ], [ -0.27335225, 3.80405938, -1.01266326 ], [ -0.31748884, -0.36630613, 6.39463405 ] ]

agm006067469

[ [ 1.90482439, 0, -0.514176555 ], [ 1.0990771225879525, 1.163591429375386, 4.0716433558944 ], [ 2.1197305674120477, 2.274161820624614, 0.28197432410559936 ], [ 0.3515552959420344, 0.3725240901901639, 1.302374814173959 ], [ 2.8672523940579655, 3.065229159809836, 3.0512428658260404 ], [ -0.136676125, 1.90202969, -0.50633163 ], [ 2.6269383534944675, 0.7645589525161337, 2.1609807801031025 ], [ 0.591869336505532, 2.6731942974838665, 2.192636899896897 ] ]

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

[ "Si", "Co", "Co", "Co", "Co", "Fe", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.5, 0.375, 0.125 ]

[ [ 7.4308963, 0.28511137, -0.2900947 ], [ 0.28511095, 7.342029, -0.52758074 ], [ -0.29009566, -0.52757996, 6.943186 ] ]

-60.839658

[ -0.026, 1.423, 1.423, 1.423, 1.423, 2.728, 2.768, 2.768 ]

[ [ 0, 0, 0 ], [ -0.00237602, 0.0002415, 0.00311961 ], [ 0.00237602, -0.0002415, -0.00311961 ], [ -0.00200949, -0.00219043, -0.00137555 ], [ 0.00200949, 0.00219043, 0.00137555 ], [ 0, 0, 0 ], [ 0.00169879, -0.00069434, -0.00549385 ], [ -0.00169879, 0.00069434, 0.00549385 ] ]

13.80289

5.404512

pbe

true

3b4f5c822d7e35d259fec544efe23da8_139_Fe3Co4Si1

[ "Mn", "P", "Y" ]

4

A2BC

MnP2Y

Y1 Mn1 P2

3

[ 1, 1, 1 ]

3

[ [ 4.70841338, -0.0377665, -0.05630194 ], [ -0.23063313, 4.70291313, 0.05630202 ], [ -1.39807528, -3.1396165, 3.21899787 ] ]

agm003948164

[ [ 0.3050908575, 1.9479349725000001, 1.637649965 ], [ 0.26546667978873245, 0.27657475745793786, 4.742826399826768e-9 ], [ 0.5753481652112673, -1.0836179424579377, 3.2189979052571736 ], [ 2.7746141125, -0.4224048425, 1.581347985 ] ]

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

[ "Mn", "P", "P", "Y" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 1.2112421, -0.0579453, -0.1220259 ], [ -0.0579453, 1.2064904, 0.11712587 ], [ -0.1220259, 0.11712587, 1.3956698 ] ]

-28.99588

[ 2.822, -0.022, -0.022, -0.052 ]

[ [ 0, 0, 0 ], [ -0.00006283, -0.00006546, 0 ], [ 0.00006283, 0.00006546, 0 ], [ 0, 0, 0 ] ]

2.888488

2.945355

pbe

true

ab56f04e588713cb808aaf0108ab95b6_71_Y1Mn1P2

[ "As", "Ca", "W" ]

5

A3BC

As3CaW

Ca1 As3 W1

3

[ 1, 1, 1 ]

3

[ [ 5.05226172, 0, 0 ], [ 0, 5.05226172, 0 ], [ 0, 0, 5.05226172 ] ]

agm002439547

[ [ 0, 2.52613086, 0 ], [ 0, 0, 2.52613086 ], [ 2.52613086, 0, 0 ], [ 0, 0, 0 ], [ 2.52613086, 2.52613086, 2.52613086 ] ]

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

[ "As", "As", "As", "Ca", "W" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.24018474, 0, 0 ], [ 0, 0.24018474, 0 ], [ 0, 0, 0.24018474 ] ]

-19.332655

[ 0, 0, 0, 0, 0 ]

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

0.000015

14.001051

pbe

true

ff28e79feee1362109425e05536892fb_221_Ca1As3W1

[ "Sm", "Y", "Zr" ]

15

A8B6C

Sm8Y6Zr

Sm8 Y6 Zr1

3

[ 1, 1, 1 ]

3

[ [ 7.79090401, 0.09277709, 3.72448462 ], [ 2.38574599, 7.41721055, 3.72448362 ], [ 0.12571996, 0.0927771, 8.63447453 ] ]

agm006060311

[ [ 2.6841937040795583, 5.422424227127191, 9.617255873690514 ], [ 4.06351726266057, 6.636658036307868, 6.636615081861281 ], [ 2.876093018610901, 1.9261048927587507, 9.623942211551826 ], [ 5.941132795811348, 4.384334392088957, 9.274940589534207 ], [ 4.361237164188653, 3.218430347911043, 6.808502180465793 ], [ 7.426276941389099, 5.6766598472412495, 6.459500558448174 ], [ 6.23885269733943, 0.9661067036921318, 9.446827688138718 ], [ 7.618176255920441, 2.1803405128728097, 6.4661868963094875 ], [ 8.17728272937703, 3.5288116217306293, 11.638855015346602 ], [ 2.1477431650335714, 0.8294418001311324, 5.963780172393905 ], [ 4.821270197728288, 1.8077120989016844, 3.788797094808302 ], [ 5.481099762271713, 5.795052641098316, 12.294645675191699 ], [ 8.154626794966429, 6.7733229398688675, 10.119662597606094 ], [ 2.1250872306229707, 4.073953118269371, 4.444587754653399 ], [ 0, 0, 0 ] ]

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

[ "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Y", "Y", "Y", "Y", "Y", "Y", "Zr" ]

2023-11-16 06:57:59

[ 0.5333333333333333, 0.4, 0.06666666666666667 ]

[ [ 1.4994813, -0.08496621, -0.1797436 ], [ -0.08496624, 1.5519156, -0.1326442 ], [ -0.1797436, -0.13264422, 1.334012 ] ]

-83.207659

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

[ [ 0.00211104, 0.00229237, -0.00101785 ], [ 0.00210074, -0.0013413, -0.00212961 ], [ -0.0016576, 0.00240283, -0.00149206 ], [ -0.00291251, -0.00214933, -0.00454684 ], [ 0.00291251, 0.00214933, 0.00454684 ], [ 0.0016576, -0.00240283, 0.00149206 ], [ -0.00210074, 0.0013413, 0.00212961 ], [ -0.00211104, -0.00229237, 0.00101785 ], [ 0.00034307, -0.00032615, -0.00279703 ], [ 0.00245278, -0.00042398, 0.00136072 ], [ 0.00110308, 0.00246875, 0.00085787 ], [ -0.00110308, -0.00246875, -0.00085787 ], [ -0.00245278, 0.00042398, -0.00136072 ], [ -0.00034307, 0.00032615, 0.00279703 ], [ 0, 0, 0 ] ]

0.000128

21.649239

pbe

true

ea342d60964a521a451727e6498f87c4_148_Sm8Y6Zr1

[ "Eu", "Ho", "Pm" ]

4

A2BC

EuHo2Pm

Pm1 Eu1 Ho2

3

[ 1, 1, 1 ]

3

[ [ 3.64063037, 0, 0 ], [ 0, 3.64063037, 0 ], [ 0, 0, 10.2646057 ] ]

agm001162873

[ [ 1.820315185, 1.820315185, 5.13230285 ], [ 0, 0, 7.832501095235042 ], [ 0, 0, 2.4321046047649593 ], [ 1.820315185, 1.820315185, 0 ] ]

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

[ "Eu", "Ho", "Ho", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.98334837, 0, 0 ], [ 0, 0.98334837, 0 ], [ 0, 0, 1.2013838 ] ]

-23.921539

[ 6.949, 0.122, 0.122, -0.03 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00424256 ], [ 0, 0, 0.00424256 ], [ 0, 0, 0 ] ]

7.659184

5.817606

pbe

true

e3e9be30f759eecf8b7d67dc687975d9_123_Pm1Eu1Ho2

[ "La", "O", "Pb", "Te" ]

18

A6BCD

LaO6PbTe

La2 Te2 Pb2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.91149859, 0, 0 ], [ -2.9557493, 5.11950796, 0 ], [ 0, 0, 9.25250292 ] ]

agm005078488

[ [ -3.2890826516413135e-8, 3.413005323731693, 2.31312573 ], [ 2.9557493228908265, 1.7065026362683067, 6.93937719 ], [ 2.9557493228908265, 1.7065026362683067, 2.31312573 ], [ -3.2890826516413135e-8, 3.413005323731693, 6.93937719 ], [ 0, 0, 0 ], [ 0, 0, 4.62625146 ], [ 2.147729900094454, 3.130964206928751, 1.2274024330062792 ], [ 4.593381835550348, 1.6940320780236224, 1.2274024330062792 ], [ -0.8296131550695383, 4.825006523968294, 5.853653893006278 ], [ -1.6376325455503473, 3.4254758819763778, 8.02510048699372 ], [ 1.318116751140678, 1.6940320780236224, 3.3988490269937204 ], [ 3.7637686837897935, 3.130964206928751, 3.3988490269937204 ], [ 0.8296131456447919, 4.825006523968294, 8.02510048699372 ], [ 3.7853624450695382, 0.2945014360317064, 3.3988490269937204 ], [ -0.8080193937897935, 1.9885437530712489, 5.853653893006278 ], [ 2.126136144355208, 0.2945014360317064, 1.2274024330062792 ], [ 1.637632538859322, 3.4254758819763778, 5.853653893006278 ], [ 0.8080193899055457, 1.9885437530712489, 8.02510048699372 ] ]

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

[ "La", "La", "Te", "Te", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.6666666666666666, 0.1111111111111111, 0.1111111111111111 ]

[ [ 1.1221683, 0, 0 ], [ 0, 1.1221683, 0 ], [ 0, 0, 1.1209242 ] ]

-112.001969

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00341747, 0.00285487, -0.00037732 ], [ 0.00076366, -0.00438705, -0.00037732 ], [ -0.00418113, -0.00153218, -0.00037732 ], [ -0.00076366, 0.00438705, 0.00037732 ], [ -0.00076366, -0.00438705, 0.00037732 ], [ -0.00341747, 0.00285487, 0.00037732 ], [ 0.00418113, -0.00153218, 0.00037732 ], [ 0.00418113, 0.00153218, 0.00037732 ], [ 0.00341747, -0.00285487, -0.00037732 ], [ -0.00418113, 0.00153218, -0.00037732 ], [ 0.00076366, 0.00438705, -0.00037732 ], [ -0.00341747, -0.00285487, 0.00037732 ] ]

0

8.146797

pbe

true

62e55b39783be9e851e4ec2a6e9cd18a_163_La2Te2Pb2O12

[ "As", "La", "Ni" ]

4

A2BC

AsLaNi2

La1 Ni2 As1

3

[ 1, 1, 1 ]

3

[ [ 4.35083526, -0.0096304, 0 ], [ 0.00954737, 4.35083544, 0 ], [ 0, 0, 3.75595047 ] ]

agm004054464

[ [ 2.17541763, -0.0048152, 1.877975235 ], [ 0.004773685, 2.17541772, 1.877975235 ], [ 0, 0, 0 ], [ 2.180191315, 2.17060252, 0 ] ]

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

[ "As", "La", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ -3.6406531, 0.00006948, 0 ], [ 0.00006948, -3.6406538, 0 ], [ 0, 0, -3.7753005 ] ]

-22.001099

[ 0, 0, 0, 0 ]

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

0.000297

3.078714

pbe

true

90df3f953f705a91513de407b6a54f7e_123_La1Ni2As1

[ "Be", "Ga", "Ge", "La" ]

10

A4B3C2D

Be3GaGe4La2

La2 Be3 Ga1 Ge4

4

[ 1, 1, 1 ]

3

[ [ 4.35587876, 0, 0 ], [ 0, 4.35587876, 0 ], [ 0, 0, 9.50021074 ] ]

agm004510953

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

[ "La", "La", "Be", "Be", "Be", "Ga", "Ge", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.3, 0.1, 0.4, 0.2 ]

[ [ 2.3708847, 0, 0 ], [ 0, 2.3708847, 0 ], [ 0, 0, 2.2878003 ] ]

-46.168816

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

[ [ 0, 0, -0.00331758 ], [ 0, 0, 0.00331758 ], [ 0, 0, 0 ], [ 0, 0, 0.00604208 ], [ 0, 0, -0.00604208 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00493774 ], [ 0, 0, 0.00493774 ] ]

-0.000001

2.965632

pbe

true

700554c076200ef1dc39abd5bcb732f8_115_La2Be3Ga1Ge4

[ "O", "W" ]

11

A8B3

O8W3

W3 O8

2

[ 1, 1, 1 ]

3

[ [ 6.80651978, 0, 0 ], [ -3.40325989, 5.89461904, 0 ], [ 0, 0, 17.32935129 ] ]

agm2000046264

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

[ "O", "O", "O", "O", "O", "O", "O", "O", "W", "W", "W" ]

2023-11-16 06:57:59

[ 0.7272727272727273, 0.2727272727272727 ]

[ [ 0.17462945, 0, 0 ], [ 0, 0.17462945, 0 ], [ 0, 0, -0.6632985 ] ]

-74.375843

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

[ [ 0, 0.00357668, -0.00103204 ], [ -0.0030975, -0.00178834, -0.00103204 ], [ 0.0030975, -0.00178834, -0.00103204 ], [ 0.0030975, 0.00178834, -0.00103204 ], [ 0, -0.00357668, -0.00103204 ], [ -0.0030975, 0.00178834, -0.00103204 ], [ 0, 0, -0.00055522 ], [ 0, 0, -0.00055522 ], [ 0, 0, 0.00402633 ], [ 0, 0, 0.00402633 ], [ 0, 0, -0.00075 ] ]

0

-0.013236

pbe

true

04dd333e82c58f0d31bd02af46e44fcd_183_W3O8

[ "Ce", "La", "Rh" ]

4

A2BC

CeLaRh2

La1 Ce1 Rh2

3

[ 1, 1, 1 ]

3

[ [ 5.00395287, 0.00079902, 0.00002625 ], [ 2.50148248, 4.32921772, 0.00363579 ], [ 2.5022282, 1.44392716, 4.08371355 ] ]

agm002351778

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

[ "Rh", "Rh", "Ce", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 6.917936, -0.00182522, -0.03350322 ], [ -0.00182548, 6.7060146, -0.00889945 ], [ -0.03350215, -0.00889984, 6.972036 ] ]

-28.197557

[ -0.061, -0.061, 0.457, 0.013 ]

[ [ -0.00010165, -0.0032549, -0.00016719 ], [ 0.00010165, 0.0032549, 0.00016719 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.402891

4.292383

pbe

true

6241b7361fd8c91ef35fe9a6b61725ee_225_La1Ce1Rh2

[ "Ce", "Ge", "S" ]

16

A5B2C

Ce2GeS5

Ce4 Ge2 S10

3

[ 1, 1, 1 ]

3

[ [ 5.35110252, 0, 0 ], [ -2.67555126, 6.55600223, 0 ], [ 0, 0, 13.04103987 ] ]

agm003468221

[ [ 2.6755512867555122, 4.653433402808224, 5.65243111829677 ], [ 2.6755512867555122, 4.653433402808224, 0.8680888167032305 ], [ -2.675551261598624e-8, 1.9025688271917756, 7.38860875170323 ], [ -2.675551261598624e-8, 1.9025688271917756, 12.17295105329677 ], [ 2.6755512599999998, 4.077199421644359, 9.7807799025 ], [ -2.041881206035612e-17, 2.478802808355641, 3.2602599675 ], [ 2.6755512332444877, 5.8770717519043, 11.509530533290096 ], [ 2.6755512332444877, 5.8770717519043, 8.052029271709904 ], [ 4.5218395121628415e-17, 4.072087444465539, 5.636069177623874 ], [ 4.5218395121628415e-17, 4.072087444465539, 0.8844507573761259 ], [ 2.6755512332444877, 3.220704343470714, 3.2602599675 ], [ 2.6755512369157418e-8, 3.3352978865292857, 9.7807799025 ], [ 2.67555126, 2.483914785534461, 7.404970692376126 ], [ 2.67555126, 2.483914785534461, 12.156589112623875 ], [ 2.6755512634027505e-8, 0.6789304780957003, 1.5315093367099029 ], [ 2.6755512634027505e-8, 0.6789304780957003, 4.989010598290097 ] ]

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

[ "Ce", "Ce", "Ce", "Ce", "Ge", "Ge", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.25, 0.125, 0.625 ]

[ [ 1.4363598, 0, 0 ], [ 0, 1.3727486, 0 ], [ 0, 0, 1.3836963 ] ]

-95.036054

[ 0.202, 0.202, 0.202, 0.202, -0.005, -0.005, -0.013, -0.013, -0.014, -0.014, -0.012, -0.012, -0.014, -0.014, -0.013, -0.013 ]

[ [ 0, 0.00526779, 0.00207861 ], [ 0, 0.00526779, -0.00207861 ], [ 0, -0.00526779, -0.00207861 ], [ 0, -0.00526779, 0.00207861 ], [ 0, 0.0045202, 0 ], [ 0, -0.0045202, 0 ], [ 0, 0.00200797, -0.00051281 ], [ 0, 0.00200797, 0.00051281 ], [ 0, 0.00035972, 0.00046004 ], [ 0, 0.00035972, -0.00046004 ], [ 0, -0.00356856, 0 ], [ 0, 0.00356856, 0 ], [ 0, -0.00035972, -0.00046004 ], [ 0, -0.00035972, 0.00046004 ], [ 0, -0.00200797, 0.00051281 ], [ 0, -0.00200797, -0.00051281 ] ]

0.644771

4.06333

pbe

true

7c110c8c633b775bed8ad331b9ec961c_63_Ce4Ge2S10

[ "Cu", "Nb", "Rb" ]

8

A2BC

Cu2NbRb

Rb2 Nb2 Cu4

3

[ 1, 1, 1 ]

3

[ [ 7.66452428, 0, 0 ], [ 0, 7.66452428, 0 ], [ 3.83226214, 3.83226214, 3.67870134 ] ]

agm002822445

[ [ 0, 0, 0 ], [ 7.66452428, 3.83226214, 1.83935067 ], [ 6.349084434879741, 1.91613107, 0.919675335 ], [ 1.3154398451202596, 5.748393210000001, 0.919675335 ], [ 5.74839321, 5.14770198512026, 2.759026005 ], [ 9.58065535, 10.181346574879742, 2.759026005 ], [ 3.83226214, 3.83226214, 0 ], [ 3.83226214, 7.66452428, 1.83935067 ] ]

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

[ "Nb", "Nb", "Cu", "Cu", "Cu", "Cu", "Rb", "Rb" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -1.4543617, 0, 0 ], [ 0, -1.4543617, 0 ], [ 0, 0, -2.3313434 ] ]

-28.895074

[ 1.269, 1.267, 0.051, 0.05, 0.057, 0.026, 0.023, 0.023 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00117053, 0, 0 ], [ 0.00117053, 0, 0 ], [ 0, 0.00117053, 0 ], [ 0, -0.00117053, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.805343

4.444834

pbe

true

67bb4e798abfaadddea9068941a484fb_122_Rb2Nb2Cu4

[ "Er", "Tm", "Y" ]

6

A4BC

ErTm4Y

Y1 Er1 Tm4

3

[ 1, 1, 1 ]

3

[ [ 3.36441178, 0.43938016, 0.89297847 ], [ -1.45194769, 7.55213251, -5.16524557 ], [ 1.53186337, -3.5938422, 9.75448851 ] ]

agm005730557

[ [ 3.4442367670117955, 4.397655947435009, 5.482046832697947 ], [ 2.448232533065058, -1.577332309844515, 5.32406812581725 ], [ 2.604906193309541, 3.6037909842685307, 2.162413543374955 ], [ 0.8392624883260656, 0.793724133753892, 3.319568197683679 ], [ 0.1514794563034932, 5.171804033888172, -3.1351559134515523 ], [ 3.292781615737762, -0.7743837893315324, 8.617268133897907 ] ]

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

[ "Y", "Er", "Tm", "Tm", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 0.7101398, 0.01042637, 0.00270016 ], [ 0.01042629, 0.6951105, 0.01912046 ], [ 0.0027002, 0.01912033, 0.6895599 ] ]

-28.753951

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

[ [ -0.00001349, -0.0005885, 0.00044594 ], [ -0.00013504, 0.00020849, -0.00154326 ], [ 0.00323361, -0.00118066, 0.00192697 ], [ -0.00292787, 0.00083298, -0.00146304 ], [ 0.0019155, 0.00229946, -0.00064384 ], [ -0.00207271, -0.00157177, 0.00127724 ] ]

0

8.083233

pbe

true

9725a871ce48c7e6f9eddebdd161103e_12_Y1Er1Tm4

[ "Ga", "Hg", "Ho" ]

14

A3B3C

Ga3HgHo3

Ho6 Ga6 Hg2

3

[ 1, 1, 1 ]

3

[ [ 4.38522314, 0, 0.66057067 ], [ 2.15758792, 5.44155111, 0.56279035 ], [ 0.20233127, 0.14378291, 13.54283498 ] ]

agm005942966

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

[ "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ [ 2.256556, -0.00717592, -0.00942959 ], [ -0.00717593, 2.348217, 0.04763737 ], [ -0.00942959, 0.04763731, 2.3177342 ] ]

-54.223907

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

[ [ -0.00017053, 0.00186938, 0.00113206 ], [ 0.00017053, -0.00186938, -0.00113206 ], [ -0.00009183, -0.00145386, 0.00060964 ], [ 0.00009183, 0.00145386, -0.00060964 ], [ 0.00020103, 0.00174891, -0.00133458 ], [ -0.00020103, -0.00174891, 0.00133458 ], [ -0.00039, 0.00582155, 0.002589 ], [ 0.00039, -0.00582155, -0.002589 ], [ 0.0001227, 0.00154905, -0.00081453 ], [ -0.0001227, -0.00154905, 0.00081453 ], [ -0.00024717, -0.0015685, 0.00164083 ], [ 0.00024717, 0.0015685, -0.00164083 ], [ -0.00032923, -0.00056254, 0.0021856 ], [ 0.00032923, 0.00056254, -0.0021856 ] ]

0.000111

9.58602

pbe

true

67c28c85d791792165b2a03e0e93d5c3_12_Ho6Ga6Hg2

[ "Hg", "Pd", "Pt", "Rb" ]

10

A6B2CD

Hg6PdPtRb2

Rb2 Hg6 Pd1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 5.40881178, 0, 0 ], [ 0, 5.40881178, 0 ], [ 0, 0, 10.82026123 ] ]

agm004984046

[ [ 0, 0, 8.1115715677984 ], [ 0, 0, 2.708689662201601 ], [ 2.70440589, 0, 0 ], [ 2.70440589, 0, 5.410130615 ], [ 0, 2.70440589, 0 ], [ 0, 2.70440589, 5.410130615 ], [ 2.70440589, 2.70440589, 8.118016548197437 ], [ 2.70440589, 2.70440589, 2.7022446818025636 ], [ 2.70440589, 2.70440589, 0 ], [ 2.70440589, 2.70440589, 5.410130615 ] ]

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

[ "Rb", "Rb", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Pd", "Pt" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 4.7260213, 0, 0 ], [ 0, 4.7260213, 0 ], [ 0, 0, 4.7519855 ] ]

-17.724846

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

[ [ 0, 0, -0.00355442 ], [ 0, 0, 0.00355442 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00324635 ], [ 0, 0, 0.00324635 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.60816

pbe

true

26c2ec26f43c7e02e58908866fb149b4_123_Rb2Hg6Pd1Pt1

[ "N", "O", "S", "Te" ]

5

A2BCD

NO2STe

Te1 S1 N1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.67107135, 0, 0 ], [ 0, 3.67107135, 0 ], [ 0, 0, 4.34968305 ] ]

agm001751068

[ [ 0, 0, 0 ], [ 1.835535675, 1.835535675, 2.174841525 ], [ 0, 1.835535675, 0 ], [ 1.835535675, 0, 0 ], [ 0, 0, 2.174841525 ] ]

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

[ "S", "Te", "O", "O", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.3865862, 0, 0 ], [ 0, 0.3865862, 0 ], [ 0, 0, 1.3931109 ] ]

-21.980923

[ 0, 0, 0, 0, 0 ]

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

0.000002

3.012896

pbe

true

6cbfe5b33b170b0e8b43df760a1255c0_123_Te1S1N1O2

[ "Ga", "K", "Tc" ]

10

A3BC

Ga3KTc

K2 Ga6 Tc2

3

[ 1, 1, 1 ]

3

[ [ 5.60906031, 0, 0 ], [ 0, 5.60906031, 0 ], [ 2.80453015, 2.80453015, 8.2115948 ] ]

agm003084528

[ [ 5.609060305922933, 2.8045301509229326, 6.6958455849135925 ], [ 5.609060309077067, 2.8045301540770677, 1.515749215086408 ], [ 0, 0, 0 ], [ 2.8045301525, 5.6090603075, 4.1057974 ], [ 1.5323007628847405, 5.609060308858965, 1.873945221074456 ], [ 2.8045301511410363, 6.88128969711526, 6.337649578925544 ], [ 2.8045301511410363, 4.3368309151668125, 6.337649578925544 ], [ 4.0767595448331875, 5.609060308858965, 1.873945221074456 ], [ 2.804530124531382, 2.804530124531382, 3.979859208842476 ], [ 5.609060335468619, 5.609060335468619, 4.231735591157524 ] ]

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

[ "K", "K", "Tc", "Tc", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 2.0214322, 0, 0 ], [ 0, 2.0214322, 0 ], [ 0, 0, 2.7970407 ] ]

-39.37011

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

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0

3.957944

pbe

true

ba4c57da49be6539e0fb000801004d4e_119_K2Ga6Tc2

[ "Lu", "Se" ]

4

A3B

Lu3Se

Lu3 Se1

2

[ 1, 1, 1 ]

3

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agm001282224

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[ "Lu", "Lu", "Lu", "Se" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

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-19.651302

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0.680327

3.602808

pbe

true

308cadead978292495a21a27daab6eb3_44_Lu3Se1

[ "Ag", "Bi", "Pa" ]

80

A12B5C3

Ag12Bi5Pa3

Pa12 Ag48 Bi20

3

[ 1, 1, 1 ]

3

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agm001166987

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2023-11-16 06:57:59

[ 0.6, 0.25, 0.15 ]

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16.514338

125.89957

pbe

true

18c43ba9727a24ad02f50146788dae77_230_Pa12Ag48Bi20

[ "Cd", "Dy", "Os", "Zr" ]

4

ABCD

CdDyOsZr

Dy1 Zr1 Cd1 Os1

4

[ 1, 1, 1 ]

3

[ [ 4.90501079, 0, 0 ], [ 2.4525054, 4.24786395, 0 ], [ 2.4525054, 1.41595465, 4.00492454 ] ]

agm001330318

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

[ "Cd", "Os", "Zr", "Dy" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.9412808, 0, 0 ], [ 0, 3.9412808, 0 ], [ 0, 0, 3.9412808 ] ]

-25.974913

[ 0, 0, 0, 0 ]

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0.000022

2.395332

pbe

true

bb85cabdd21f302d9a97c5c7b4dc455e_216_Dy1Zr1Cd1Os1

[ "Co", "Fe", "O", "Pu" ]

10

A6B2CD

Co2FeO6Pu

Pu1 Fe1 Co2 O6

4

[ 1, 1, 1 ]

3

[ [ 5.29406112, -0.00024749, -0.00053602 ], [ 2.64740945, 4.5849586, -0.00056455 ], [ 2.64739648, 1.52854256, 4.79238093 ] ]

agm004953749

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

[ "Pu", "Fe", "Co", "Co", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.6, 0.1 ]

[ [ 2.67607, -0.01223915, 0.01838911 ], [ -0.01223914, 2.6296906, 0.01329841 ], [ 0.01838893, 0.01329861, 2.2547162 ] ]

-76.986259

[ -3.207, 4.315, 2.718, 2.715, 0.207, 0.207, 0.207, 0.208, 0.208, 0.208 ]

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8

10.369409

pbe

true

b5d1a12bf52433939c6dfa8d917e36e9_146_Pu1Fe1Co2O6

[ "Co", "Ga", "Ru", "Tb" ]

8

A4B2CD

CoGa4Ru2Tb

Tb1 Ga4 Co1 Ru2

4

[ 1, 1, 1 ]

3

[ [ 4.21334862, 0, 0 ], [ 2.10667431, 3.64886694, 0 ], [ 2.10667431, 1.21628898, 8.37838258 ] ]

agm004791807

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

[ "Tb", "Ga", "Ga", "Ga", "Ga", "Co", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.125, 0.5, 0.25, 0.125 ]

[ [ 4.3315926, 0, 0 ], [ 0, 4.3315926, 0 ], [ 0, 0, 3.9680853 ] ]

-45.594995

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

[ [ 0, 0, 0 ], [ 0, 0, -0.00540216 ], [ 0, 0, 0.00076355 ], [ 0, 0, -0.00076355 ], [ 0, 0, 0.00540216 ], [ 0, 0, 0 ], [ 0, 0, -0.00039572 ], [ 0, 0, 0.00039572 ] ]

0.000005

4.226836

pbe

true

84a67b706f0f0858dd554c74ca7ed84e_166_Tb1Ga4Co1Ru2

[ "Ag", "Cs", "Er", "I" ]

11

A6B2C2D

Ag2Cs2ErI6

Cs2 Er1 Ag2 I6

4

[ 1, 1, 1 ]

3

[ [ 9.09461162, 0, 0 ], [ 4.54730581, 7.8761647, 0 ], [ 4.54730581, 2.62538823, 7.45655321 ] ]

agm004573701

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

[ "Cs", "Cs", "Er", "Ag", "Ag", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.18181818181818182, 0.09090909090909091, 0.5454545454545454 ]

[ [ 0.5393, 0, 0 ], [ 0, 0.5393, 0 ], [ 0, 0, 0.6321441 ] ]

-31.753291

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

[ [ 0, 0, -0.00303768 ], [ 0, 0, 0.00303768 ], [ 0, 0, 0 ], [ 0, 0, -0.00053212 ], [ 0, 0, 0.00053212 ], [ 0.00049187, 0.00028398, -0.00130106 ], [ -0.00049187, 0.00028398, -0.00130106 ], [ 0, -0.00056796, -0.00130106 ], [ 0, 0.00056796, 0.00130106 ], [ 0.00049187, -0.00028398, 0.00130106 ], [ -0.00049187, -0.00028398, 0.00130106 ] ]

0.000715

3.977387

pbe

true

3cb3a7244058cf583eb1296c5e7816e8_166_Cs2Er1Ag2I6

[ "Al", "Au", "F", "N" ]

5

A2BCD

AlAuF2N

Al1 Au1 N1 F2

4

[ 1, 1, 1 ]

3

[ [ 3.56803603, 0, 0 ], [ 0, 3.56803603, 0 ], [ 0, 0, 4.3959854 ] ]

agm001694348

[ [ 0, 0, 2.1979927 ], [ 1.784018015, 1.784018015, 2.1979927 ], [ 0, 0, 0 ], [ 0, 1.784018015, 0 ], [ 1.784018015, 0, 0 ] ]

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

[ "N", "Au", "Al", "F", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 1.3684322, 0, 0 ], [ 0, 1.3684322, 0 ], [ 0, 0, 2.381344 ] ]

-25.026526

[ 0, 0, 0, 0, 0 ]

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

0

0.508461

pbe

true

f40dc42023e43cf11e85a91b33656ca2_123_Al1Au1N1F2

[ "Bi", "Li", "Zn" ]

6

A4BC

BiLiZn4

Li1 Zn4 Bi1

3

[ 1, 1, 1 ]

3

[ [ 5.40382812, 0, 0 ], [ 2.70191406, 4.67985243, 0 ], [ 2.70191406, 1.55995081, 4.41220718 ] ]

agm001178922

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

[ "Zn", "Zn", "Zn", "Zn", "Bi", "Li" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 2.4008627, 0, 0 ], [ 0, 2.4008627, 0 ], [ 0, 0, 2.4008627 ] ]

-11.165613

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

[ [ 0, 0, 0.00414534 ], [ 0, 0.00390826, -0.00138178 ], [ -0.00338465, -0.00195413, -0.00138178 ], [ 0.00338465, -0.00195413, -0.00138178 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000001

3.079923

pbe

true

05f34cbe35d103dd3f57c9b9b7b2a429_216_Li1Zn4Bi1

[ "Ca", "Cd", "In", "Li" ]

5

A2BCD

CaCd2InLi

Li1 Ca1 Cd2 In1

4

[ 1, 1, 1 ]

3

[ [ 4.96483698, 0, 0 ], [ 0, 5.00022652, 0 ], [ 0, 0, 4.96483698 ] ]

agm001503907

[ [ 2.48241849, 2.50011326, 2.48241849 ], [ 0, 0, 2.48241849 ], [ 2.48241849, 0, 0 ], [ 0, 0, 0 ], [ 0, 2.50011326, 0 ] ]

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

[ "Ca", "Cd", "Cd", "Li", "In" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 2.2176452, 0, 0 ], [ 0, 2.843264, 0 ], [ 0, 0, 2.2176452 ] ]

-9.062715

[ 0, 0, 0, 0, 0 ]

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

0

2.7075

pbe

true

bf49c9e9d7ebd42236c3848a475c1e0a_123_Li1Ca1Cd2In1

[ "Hf", "Pb", "Ti" ]

9

A6B2C

HfPb2Ti6

Hf1 Ti6 Pb2

3

[ 1, 1, 1 ]

3

[ [ 2.98107311, 0, 0 ], [ 0, 8.15995351, 0 ], [ -1.49053655, -4.07997676, 7.32650731 ] ]

agm003502981

[ [ 0, 4.079976755, 0 ], [ 1.490538047153861, 5.444338360955669, 2.369840846301372 ], [ -0.0000014871538609669807, -1.3643616109556704, 4.956666463698628 ], [ -0.0000014871538609669807, 1.3643616041902822, 4.956666463698628 ], [ 1.490536555, 1.4130512341717951, 0 ], [ 4.999999969612645e-9, 2.666925515828204, 7.32650731 ], [ 1.490538047153861, 2.7156151458097173, 2.369840846301372 ], [ 1.490536543499863, 4.079976710795004, 4.989686372759141 ], [ 1.650013704593582e-8, 3.920499613670813e-8, 2.33682093724086 ] ]

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

[ "Hf", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.2222222222222222, 0.6666666666666666 ]

[ [ 5.5669045, 0, 0 ], [ 0, 5.7458625, -1e-8 ], [ 0, -1e-8, 5.648858 ] ]

-63.50124

[ -0.06, 0.402, 0.402, 0.402, 0.083, 0.083, 0.402, -0.014, -0.014 ]

[ [ 0, 0, 0 ], [ 0, -0.00370943, -0.00239142 ], [ 0, 0.00370943, 0.00239142 ], [ 0, -0.00370943, 0.00239142 ], [ 0, 0.00375854, 0 ], [ 0, -0.00375854, 0 ], [ 0, 0.00370943, -0.00239142 ], [ 0, 0, -0.00326293 ], [ 0, 0, 0.00326293 ] ]

2.091883

12.075394

pbe

true

3954d0cfe4a86d56b2cabdb383ec0e44_71_Hf1Ti6Pb2

[ "Hf", "Pm", "Sn" ]

4

A2BC

HfPmSn2

Pm1 Hf1 Sn2

3

[ 1, 1, 1 ]

3

[ [ 4.44835002, 0, 0 ], [ 0, 4.72679832, 0 ], [ 0, 0, 4.72679832 ] ]

agm001225825

[ [ 2.22417501, 0, 0 ], [ 0, 0, 2.36339916 ], [ 0, 2.36339916, 0 ], [ 2.22417501, 2.36339916, 2.36339916 ] ]

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

[ "Hf", "Sn", "Sn", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.242229, 0, 0 ], [ 0, 3.351807, 0 ], [ 0, 0, 3.351807 ] ]

-24.167659

[ 0, 0, 0, 0 ]

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

-0.000001

4.001668

pbe

true

edf3d6ef83069fb3327fa035bed104bd_123_Pm1Hf1Sn2

[ "Er", "Ge", "Rh", "Te" ]

12

A6B3C2D

Er6GeRh2Te3

Er6 Ge1 Te3 Rh2

4

[ 1, 1, 1 ]

3

[ [ 7.13920859, -0.00280063, -0.00500594 ], [ -3.57029247, 6.18233927, -0.00500594 ], [ -1.19552129, -2.07003185, 7.16940945 ] ]

agm004622971

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

[ "Er", "Er", "Er", "Er", "Er", "Er", "Ge", "Te", "Te", "Te", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.5, 0.08333333333333333, 0.16666666666666666, 0.25 ]

[ [ 1.729884, 0.0107989, 0.00706335 ], [ 0.0107989, 1.7423455, 0.01223011 ], [ 0.00706345, 0.01223028, 1.7813827 ] ]

-68.598228

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

[ [ -0.0016163, -0.00050038, -0.00392611 ], [ -0.00097629, -0.00169043, 0.00019882 ], [ 0.0016163, 0.00050038, 0.00392611 ], [ 0.00037434, -0.00165005, -0.00392611 ], [ 0.00097629, 0.00169043, -0.00019882 ], [ -0.00037434, 0.00165005, 0.00392611 ], [ 0, 0, 0 ], [ -0.0010824, 0.00062513, 0 ], [ 0.0010824, -0.00062513, 0 ], [ 0, 0, 0 ], [ -0.00382201, 0.00220735, 0 ], [ 0.00382201, -0.00220735, 0 ] ]

-0.000006

6.343202

pbe

true

7dbac24e10027bdfd9a1397098ef6f84_12_Er6Ge1Te3Rh2

[ "Fe", "Pd", "Sc", "Sr" ]

5

A2BCD

FePdSc2Sr

Sr1 Sc2 Fe1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 4.71043186, 0, 0 ], [ 0, 5.18659034, 0 ], [ 0, 0, 4.71043186 ] ]

agm001565794

[ [ 0, 0, 2.35521593 ], [ 2.35521593, 0, 0 ], [ 2.35521593, 2.59329517, 2.35521593 ], [ 0, 0, 0 ], [ 0, 2.59329517, 0 ] ]

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

[ "Sc", "Sc", "Sr", "Fe", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 2.62848, 0, 0 ], [ 0, 3.8009253, 0 ], [ 0, 0, 2.62848 ] ]

-28.089516

[ 0.118, 0.101, 0.022, -0.644, -0.099 ]

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

-0.31349

2.602102

pbe

true

51c5e6e850776381e925096cb5d61210_123_Sr1Sc2Fe1Pd1

[ "Li", "Na", "Pb" ]

8

A6BC

LiNaPb6

Na1 Li1 Pb6

3

[ 1, 1, 1 ]

3

[ [ 4.88872867, 0, 0 ], [ 0, 4.88872867, 0 ], [ 0, 0, 9.75353978 ] ]

agm003772152

[ [ 0, 0, 0 ], [ 0, 0, 4.87676989 ], [ 2.444364335, 2.444364335, 0 ], [ 2.444364335, 2.444364335, 4.87676989 ], [ 2.444364335, 0, 2.49618529955486 ], [ 2.444364335, 0, 7.25735448044514 ], [ 0, 2.444364335, 2.49618529955486 ], [ 0, 2.444364335, 7.25735448044514 ] ]

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

[ "Na", "Li", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.75 ]

[ [ 4.74903, 0, 0 ], [ 0, 4.74903, 0 ], [ 0, 0, 4.73044 ] ]

-26.487481

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00018626 ], [ 0, 0, -0.00018626 ], [ 0, 0, 0.00018626 ], [ 0, 0, -0.00018626 ] ]

-0.000001

2.17079

pbe

true

1336ac81aa462a6e4e0c757794402961_123_Na1Li1Pb6

[ "Ce", "F", "Pr" ]

28

A11B2C

CeF11Pr2

Ce2 Pr4 F22

3

[ 1, 1, 1 ]

3

[ [ 7.73601786, -9.5e-7, 4.03227884 ], [ 3.56107783, 7.74356198, 2.60499275 ], [ 0.2758317, -0.07015772, 8.90780653 ] ]

agm005742632

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

[ "Ce", "Ce", "Pr", "Pr", "Pr", "Pr", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.07142857142857142, 0.7857142857142857, 0.14285714285714285 ]

[ [ 2.1687787, 0.00017315, 0.13659486 ], [ 0.00017315, 1.9067878, -0.00033282 ], [ 0.13659486, -0.00033282, 1.9779148 ] ]

-172.985829

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2.187017

-1.299522

pbe

true

f42011ad8797b2dfd5842f7163a8de2f_72_Ce2Pr4F22

[ "Ce", "Sm", "Tl" ]

7

A3B2C2

Ce2Sm2Tl3

Ce2 Sm2 Tl3

3

[ 1, 1, 1 ]

3

[ [ 4.38507138, 0, 0.58194636 ], [ 0, 3.55878785, 0 ], [ 0.55220327, 0, 12.65115914 ] ]

agm005562238

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

[ "Ce", "Ce", "Sm", "Sm", "Tl", "Tl", "Tl" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.2857142857142857, 0.42857142857142855 ]

[ [ 2.2001483, 0, -0.02638683 ], [ 0, 2.39127, 0 ], [ -0.02638683, 0, 2.3954728 ] ]

-30.100681

[ 0.705, 0.705, -0.006, -0.006, 0, 0, 0 ]

[ [ 0.00018311, 0, -0.00137975 ], [ -0.00018311, 0, 0.00137975 ], [ -0.00029685, 0, 0.00223683 ], [ 0.00029685, 0, -0.00223683 ], [ 0.00013206, 0, -0.00099506 ], [ 0, 0, 0 ], [ -0.00013206, 0, 0.00099506 ] ]

1.58443

11.235378

pbe

true

cc119a3a777d58e27698bb91542220ad_65_Ce2Sm2Tl3

[ "Cs", "S", "Zr" ]

8

A2BC

CsS2Zr

Cs2 Zr2 S4

3

[ 1, 1, 1 ]

3

[ [ 3.8152825, 0, 0 ], [ -1.90764125, 3.30413157, 0 ], [ 0, 0, 16.19514329 ] ]

agm002236885

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

[ "Cs", "Cs", "S", "S", "S", "S", "Zr", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -0.25911972, 0, 0 ], [ 0, -0.25911972, 0 ], [ 0, 0, 0.9502257 ] ]

-46.750699

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00719871 ], [ 0, 0, 0.00719871 ], [ 0, 0, -0.00719871 ], [ 0, 0, -0.00719871 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000004

4.880266

pbe

true

8a4ee4ba0e8bf44bf88ed1b088346ce8_194_Cs2Zr2S4

[ "Ag", "Al", "Zn" ]

16

A5B2C

AgAl2Zn5

Al4 Zn10 Ag2

3

[ 1, 1, 1 ]

3

[ [ 3.95690086, 0, 0 ], [ 0, 5.69962412, 0 ], [ 0, 0, 11.22756029 ] ]

agm003466428

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

[ "Al", "Al", "Al", "Al", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.125, 0.25, 0.625 ]

[ [ 4.5776744, 0, 0 ], [ 0, 4.2455525, 0 ], [ 0, 0, 4.3463407 ] ]

-33.048858

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

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0.000005

5.673378

pbe

true

33c133c8866bd4f73c9ddfe731bf2cd3_55_Al4Zn10Ag2

[ "Fe", "Mg", "Os" ]

6

ABC

FeMgOs

Mg2 Fe2 Os2

3

[ 1, 1, 1 ]

3

[ [ 7.17146823, 0.00863471, 0.02670874 ], [ -1.26685253, 4.67134341, -0.00487308 ], [ 0.53618399, -0.6888485, 2.65926715 ] ]

agm003099068

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

[ "Mg", "Mg", "Os", "Os", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.11736142, -0.81722856, 0.83024454 ], [ -0.8172266, 0.7611731, -0.61238104 ], [ 0.8302419, -0.61238086, 2.6198788 ] ]

-41.253441

[ -0.015, -0.015, -0.036, -0.036, 2.166, 2.166 ]

[ [ -0.01221575, 0.00331477, -0.00145723 ], [ 0.0131637, -0.00182526, -0.00381036 ], [ 0.00735271, -0.0174112, -0.00361681 ], [ -0.00612288, 0.01885431, 0.0073706 ], [ -0.00111553, 0.00181759, 0.00923824 ], [ -0.00106225, -0.00475021, -0.00772444 ] ]

4.221681

5.027086

pbe

true

4592476eb1bcbd1b0605f333a184aa0c_12_Mg2Fe2Os2

[ "Al", "Re", "V" ]

4

A2BC

AlRe2V

Al1 V1 Re2

3

[ 1, 1, 1 ]

3

[ [ 3.03491157, 0, 0 ], [ 0, 3.03491157, 0 ], [ 0, 0, 6.17825251 ] ]

agm001153722

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

[ "Re", "Re", "Al", "V" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 6.17213, 0, 0 ], [ 0, 6.17213, 0 ], [ 0, 0, 6.5530705 ] ]

-38.552488

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00290224 ], [ 0, 0, -0.00290224 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000008

2.84091

pbe

true

ea99deb015e04f193f770637ec487824_123_Al1V1Re2

[ "Ag", "Ba", "Se", "U" ]

12

A6B3C2D

Ag2Ba3Se6U

Ba3 U1 Ag2 Se6

4

[ 1, 1, 1 ]

3

[ [ 7.65805316, 0, 0 ], [ -3.82902658, 6.63206858, 0 ], [ 0, 0, 8.17377979 ] ]

agm004666146

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

[ "Ba", "Ba", "Ba", "U", "Ag", "Ag", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.25, 0.5, 0.08333333333333333 ]

[ [ 0.9218852, 0, 0 ], [ 0, 0.9218852, 0 ], [ 0, 0, 0.94491917 ] ]

-57.36678

[ 0.009, 0.009, 0.006, 1.665, 0.009, 0.009, -0.028, -0.028, -0.028, -0.028, -0.028, -0.028 ]

[ [ 0, 0, 0.00205286 ], [ 0, 0, -0.00205286 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00308581 ], [ 0, 0, 0.00308581 ], [ -0.00001666, -0.00000962, -0.00192409 ], [ 0, 0.00001924, -0.00192409 ], [ 0.00001666, -0.00000962, -0.00192409 ], [ 0, -0.00001924, 0.00192409 ], [ 0.00001666, 0.00000962, 0.00192409 ], [ -0.00001666, 0.00000962, 0.00192409 ] ]

1.823625

2.603641

pbe

true

6a307b93579a85d1951839d4a8f2bb88_164_Ba3U1Ag2Se6

[ "Ga", "Ti", "Tm" ]

4

A2BC

GaTiTm2

Tm2 Ti1 Ga1

3

[ 1, 1, 1 ]

3

[ [ 4.29141949, 0, 0 ], [ 0, 4.56684824, 0 ], [ 0, 0, 4.56684824 ] ]

agm001228815

[ [ 0, 0, 2.28342412 ], [ 0, 2.28342412, 0 ], [ 2.145709745, 2.28342412, 2.28342412 ], [ 2.145709745, 0, 0 ] ]

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

[ "Tm", "Tm", "Ga", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.2975172, 0, 0 ], [ 0, 1.6555938, 0 ], [ 0, 0, 1.6555938 ] ]

-20.481859

[ 0.235, 0.235, -0.042, 1.113 ]

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

1.778925

4.30533

pbe

true

a48a515748b83d4cf3b41110b3a4f9f6_123_Tm2Ti1Ga1

[ "B", "Nb", "Si" ]

5

A3BC

BNb3Si

Nb3 Si1 B1

3

[ 1, 1, 1 ]

3

[ [ 4.3241025, 0, 0 ], [ 0, 4.3241025, 0 ], [ 0, 0, 4.3241025 ] ]

agm002406583

[ [ 0, 2.16205125, 0 ], [ 0, 0, 2.16205125 ], [ 2.16205125, 0, 0 ], [ 0, 0, 0 ], [ 2.16205125, 2.16205125, 2.16205125 ] ]

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

[ "Nb", "Nb", "Nb", "B", "Si" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ -0.21946368, 0, 0 ], [ 0, -0.21946368, 0 ], [ 0, 0, -0.21946368 ] ]

-42.309797

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

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

0.000076

8.464841

pbe

true

d053f124703bc60245d822e2e25d9887_221_Nb3Si1B1

[ "Bi", "O", "Sm" ]

80

A12B5C3

Bi5O12Sm3

Sm12 Bi20 O48

3

[ 1, 1, 1 ]

3

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agm001251667

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2023-11-16 06:57:59

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A3B2C2

In3K2Pd2

K2 In3 Pd2

3

[ 1, 1, 1 ]

3

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[ "K", "K", "In", "In", "In", "Pd", "Pd" ]

2023-11-16 06:57:59

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A2B2C

Dy2GaZn2

Dy4 Zn4 Ga2

3

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2023-11-16 06:57:59

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[ "Pu", "Si", "Tb" ]

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A3BC

PuSi3Tb

Tb2 Pu2 Si6

3

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2023-11-16 06:57:59

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