LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Fe", "Mn", "N", "Os" ]

5

A2BCD

FeMn2NOs

Mn2 Fe1 Os1 N1

4

[ 1, 1, 1 ]

3

[ [ 3.84414622, 0, 0 ], [ 0, 3.84414622, 0 ], [ 0, 0, 3.78529871 ] ]

agm001648209

[ [ 0, 1.92207311, 0 ], [ 1.92207311, 0, 0 ], [ 1.92207311, 1.92207311, 1.892649355 ], [ 0, 0, 1.892649355 ], [ 0, 0, 0 ] ]

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

[ "Mn", "Mn", "Os", "Fe", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.3757651, 0, 0 ], [ 0, 1.3757651, 0 ], [ 0, 0, 1.0642406 ] ]

-46.233935

[ -2.231, -2.231, 0.078, 2.028, 0.045 ]

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

-2.382717

4.872307

pbe

true

d4a018c767df2e92687e99ff1e0c86aa_123_Mn2Fe1Os1N1

[ "Ge", "Li", "Mg", "Sm" ]

5

A2BCD

Ge2LiMgSm

Li1 Sm1 Mg1 Ge2

4

[ 1, 1, 1 ]

3

[ [ 4.20567192, 0, 0 ], [ 0, 4.20567192, 0 ], [ -2.10283596, -2.10283596, 5.81911801 ] ]

agm005016699

[ [ 0, 2.10283596, 2.909559005 ], [ 0, 0, 0 ], [ 2.10283596, 0, 2.909559005 ], [ 2.1028359389716407, 2.1028359389716407, 1.2462276084189892 ], [ 2.1028359806669974e-8, 2.1028359806669974e-8, 4.572890401581011 ] ]

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

[ "Li", "Sm", "Mg", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.5573913, 0, 0 ], [ 0, 1.5573913, 0 ], [ 0, 0, 1.9491392 ] ]

-20.122455

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00218748 ], [ 0, 0, 0.00218748 ] ]

0.0002

3.249197

pbe

true

545080797af15e882d5a383a0015c0c7_119_Li1Sm1Mg1Ge2

[ "Ge", "Nb", "Ru", "V" ]

20

A5B2C2D

GeNb2Ru5V2

Nb4 V4 Ge2 Ru10

4

[ 1, 1, 1 ]

3

[ [ 2.99415842, 0, 0 ], [ 0, 10.06651727, 0 ], [ 0, 0, 10.06651727 ] ]

agm005129666

[ [ 0, 6.829505326994942, 1.7962466919949427 ], [ 0, 3.2370119430050575, 8.270270578005059 ], [ 0, 1.7962466919949427, 3.2370119430050575 ], [ 0, 8.270270578005059, 6.829505326994942 ], [ 0, 1.3783969352817578, 6.411655570281758 ], [ 0, 8.688120334718242, 3.654861699718243 ], [ 0, 6.411655570281758, 8.688120334718242 ], [ 0, 3.654861699718243, 1.3783969352817578 ], [ 0, 0, 0 ], [ 0, 5.033258635, 5.033258635 ], [ 1.49707921, 2.0217605364888724, 0.4087894885094941 ], [ 1.49707921, 8.044756733511129, 9.657727781490506 ], [ 1.49707921, 0.4087894885094941, 8.044756733511129 ], [ 1.49707921, 7.055019171488873, 4.624469146490506 ], [ 1.49707921, 9.657727781490506, 2.0217605364888724 ], [ 1.49707921, 3.0114980985111277, 5.442048123509495 ], [ 1.49707921, 5.442048123509495, 7.055019171488873 ], [ 1.49707921, 4.624469146490506, 3.0114980985111277 ], [ 1.49707921, 5.033258635, 0 ], [ 1.49707921, 0, 5.033258635 ] ]

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

[ "Nb", "Nb", "Nb", "Nb", "V", "V", "V", "V", "Ge", "Ge", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.5, 0.2 ]

[ [ 5.21637, 0, 0 ], [ 0, 5.2613397, 0 ], [ 0, 0, 5.2613397 ] ]

-180.65118

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

[ [ 0, 0.00045581, 0.00045581 ], [ 0, -0.00045581, -0.00045581 ], [ 0, 0.00045581, -0.00045581 ], [ 0, -0.00045581, 0.00045581 ], [ 0, 0.00519618, 0.00519618 ], [ 0, -0.00519618, -0.00519618 ], [ 0, 0.00519618, -0.00519618 ], [ 0, -0.00519618, 0.00519618 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00025773, -0.0032507 ], [ 0, -0.00025773, 0.0032507 ], [ 0, -0.0032507, -0.00025773 ], [ 0, 0.00025773, 0.0032507 ], [ 0, 0.0032507, 0.00025773 ], [ 0, -0.00025773, -0.0032507 ], [ 0, -0.0032507, 0.00025773 ], [ 0, 0.0032507, -0.00025773 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

15.452745

pbe

true

58520f81b226f00a7a7ebf2750f8bd1e_127_Nb4V4Ge2Ru10

[ "Ge", "In" ]

5

A4B

Ge4In

In1 Ge4

2

[ 1, 1, 1 ]

3

[ [ 5.20869206, 0, 0 ], [ 0, 5.20869206, 0 ], [ 0, 0, 5.20869206 ] ]

agm006181772

[ [ 0, 0, 0 ], [ 2.60434603, 0, 2.60434603 ], [ 0, 2.60434603, 2.60434603 ], [ 2.60434603, 2.60434603, 0 ], [ 2.60434603, 2.60434603, 2.60434603 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "In" ]

2023-11-16 06:57:59

[ 0.8, 0.2 ]

[ [ 2.3396988, 0, 0 ], [ 0, 2.3396988, 0 ], [ 0, 0, 2.3396988 ] ]

-16.216045

[ 0, 0, 0, 0, 0 ]

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

0.000001

3.546493

pbe

true

853e30cb1ddda356b7a2c2f97a53cc24_221_In1Ge4

[ "Be", "Hg", "Sn" ]

8

A2BC

BeHgSn2

Be2 Sn4 Hg2

3

[ 1, 1, 1 ]

3

[ [ 6.19371293, 0, 0 ], [ 0, 6.19371293, 0 ], [ 3.09685646, 3.09685646, 5.94912096 ] ]

agm002800832

[ [ 3.096856465, 3.096856465, 0 ], [ 3.0968564625, 6.1937129275, 2.97456048 ], [ 0, 0, 0 ], [ 6.1937129275, 3.0968564625, 2.97456048 ], [ 4.12732312699002, 1.54842823125, 1.48728024 ], [ 2.066389800509981, 4.64528469625, 1.48728024 ], [ 4.64528469375, 5.163246263009981, 4.46184072 ], [ 7.74214115875, 7.22417958949002, 4.46184072 ] ]

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

[ "Be", "Be", "Hg", "Hg", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.6859248, 0, 0 ], [ 0, 1.6859248, 0 ], [ 0, 0, -0.83979565 ] ]

-20.710473

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0148337, 0, 0 ], [ 0.0148337, 0, 0 ], [ 0, 0.0148337, 0 ], [ 0, -0.0148337, 0 ] ]

-0

5.743087

pbe

true

f736ba06d6286fd2cca59261b7abde93_122_Be2Sn4Hg2

[ "Dy", "Fe", "Ni", "Sc" ]

4

ABCD

DyFeNiSc

Dy1 Sc1 Fe1 Ni1

4

[ 1, 1, 1 ]

3

[ [ 4.58508463, 0, 0 ], [ 2.29254231, 3.97079977, 0 ], [ 2.29254231, 1.32359992, 3.74370592 ] ]

agm001357720

[ [ 4.585084625, 2.6471998450000003, 1.87185296 ], [ 2.2925423125, 1.3235999225000001, 0.93592648 ], [ 6.877626937499999, 3.9707997675000004, 2.80777944 ], [ 0, 0, 0 ] ]

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

[ "Sc", "Ni", "Fe", "Dy" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.2459369, 0, 0 ], [ 0, -1.2459369, 0 ], [ 0, 0, -1.2459369 ] ]

-25.80494

[ 0, 0, 0.001, 0 ]

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

0.000664

2.143302

pbe

true

d464d2fd68f30f4a0047f8200a5927cd_216_Dy1Sc1Fe1Ni1

[ "K", "O", "V" ]

80

A12B5C3

K3O12V5

K12 V20 O48

3

[ 1, 1, 1 ]

3

[ [ 11.25719583, 0, 0 ], [ -3.75239861, 10.61338602, 0 ], [ -3.75239861, -5.30669301, 9.19146191 ] ]

agm001165076

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

[ "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.15, 0.6, 0.25 ]

[ [ 1.1740534, 0, 0 ], [ 0, 1.1740534, 0 ], [ 0, 0, 1.1740534 ] ]

-556.993318

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15.999992

30.659313

pbe

true

2855a945177c3a180ddc81e08710e22c_230_K12V20O48

[ "Mg", "Si", "W" ]

3

ABC

MgSiW

Mg1 Si1 W1

3

[ 1, 1, 1 ]

3

[ [ 4.229879, 0, 0 ], [ 2.1149395, 3.66318267, 0 ], [ 2.1149395, 1.22106089, 3.45368174 ] ]

agm004044537

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[ "Mg", "Si", "W" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.4096735, 0, 0 ], [ 0, 2.4096735, 0 ], [ 0, 0, 2.4096735 ] ]

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[ 0.001, -0.015, 1.052 ]

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1.377881

1.902425

pbe

true

239b2bf99cefeab643f4e87a2c49359f_216_Mg1Si1W1

[ "Li", "O", "Tc" ]

12

A6B5C

Li5O6Tc

Li5 Tc1 O6

3

[ 1, 1, 1 ]

3

[ [ 4.99932051, 0.14650667, 0.77284951 ], [ 1.25325094, 4.26355087, 2.48803853 ], [ 0.09437876, 0.04861932, 5.08185491 ] ]

agm006136813

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[ "Tc", "O", "O", "O", "O", "O", "O", "Li", "Li", "Li", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.4166666666666667, 0.5, 0.08333333333333333 ]

[ [ 1.2499208, 0.04045247, 0.05624873 ], [ 0.04045253, 1.0441322, 0.0281216 ], [ 0.05624876, 0.02812159, 1.0257242 ] ]

-71.340373

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

[ [ 0, 0, 0 ], [ 0.00277662, 0.00127379, 0.00206068 ], [ -0.0029844, -0.00208699, -0.0005625 ], [ 0.00238767, 0.00203922, 0.00143801 ], [ -0.00238767, -0.00203922, -0.00143801 ], [ 0.0029844, 0.00208699, 0.0005625 ], [ -0.00277662, -0.00127379, -0.00206068 ], [ 0.000289, 0.00113112, -0.00208389 ], [ -0.00006342, -0.00024823, 0.00045732 ], [ 0, 0, 0 ], [ 0.00006342, 0.00024823, -0.00045732 ], [ -0.000289, -0.00113112, 0.00208389 ] ]

0.000013

-0.000425

pbe

true

607bcc1964dae101cdcc9e24afc6a87d_12_Li5Tc1O6

[ "Au", "Ce", "Cu", "La" ]

4

ABCD

AuCeCuLa

La1 Ce1 Cu1 Au1

4

[ 1, 1, 1 ]

3

[ [ 5.20877086, 0, 0 ], [ 2.60438543, 4.51092789, 0 ], [ 2.60438543, 1.50364263, 4.2529436 ] ]

agm001342602

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

[ "Au", "Cu", "Ce", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.2024883, 0, 0 ], [ 0, -1.2024883, 0 ], [ 0, 0, -1.2024883 ] ]

-19.654906

[ 0, -0.003, 0.767, 0.048 ]

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

0.974287

9.253289

pbe

true

a012e2541d78bf60be3355a1cec191a6_216_La1Ce1Cu1Au1

[ "Ba", "Bi", "Li", "Pd" ]

5

A2BCD

BaBi2LiPd

Ba1 Li1 Bi2 Pd1

4

[ 1, 1, 1 ]

3

[ [ 4.85328353, 0, 0 ], [ 0, 4.85328353, 0 ], [ -2.42664177, -2.42664176, 5.97305358 ] ]

agm005022286

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

[ "Ba", "Li", "Bi", "Bi", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.3617347, 0, 0 ], [ 0, 1.3617347, 0 ], [ 0, 0, 1.2331047 ] ]

-20.017735

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00158992 ], [ 0, 0, -0.00158992 ], [ 0, 0, 0 ] ]

-0.000002

1.586588

pbe

true

d1fecfec5a3952a90245d7111e750d42_119_Ba1Li1Bi2Pd1

[ "Cd", "Cu", "Y", "Zn" ]

5

A2BCD

CdCuYZn2

Y1 Zn2 Cd1 Cu1

4

[ 1, 1, 1 ]

3

[ [ 4.67895598, 0, 0 ], [ 0, 5.14853382, 0 ], [ 0, 0, 4.67895598 ] ]

agm001539656

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

[ "Y", "Zn", "Zn", "Cu", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -0.45951673, 0, 0 ], [ 0, -0.3642864, 0 ], [ 0, 0, -0.45951673 ] ]

-13.649634

[ 0, 0, 0, 0, 0 ]

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

0

3.215328

pbe

true

2df084b5c71d724478e81a7ad4903d38_123_Y1Zn2Cd1Cu1

[ "Cd", "Ce", "Li" ]

4

A2BC

Cd2CeLi

Li1 Ce1 Cd2

3

[ 1, 1, 1 ]

3

[ [ 3.08674171, 0, 0 ], [ 1.54337085, 2.67319674, 0 ], [ 1.54337085, 0.89106558, 10.7056343 ] ]

agm005109251

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

[ "Li", "Ce", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 6.4506516, 0, 0 ], [ 0, 6.4506516, 0 ], [ 0, 0, 6.516327 ] ]

-10.138546

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00117208 ], [ 0, 0, 0.00170125 ], [ 0, 0, -0.00664401 ], [ 0, 0, 0.00377068 ] ]

0.000001

4.293104

pbe

true

a993769bcfb3103d9258af5bcaf5e099_160_Li1Ce1Cd2

[ "Cd", "In", "Sb" ]

4

A2BC

CdIn2Sb

Cd1 In2 Sb1

3

[ 1, 1, 1 ]

3

[ [ 6.81157459, 0.22840232, -0.38120833 ], [ 3.97780003, 5.53415034, 0.38120824 ], [ -5.10347661, -3.42651863, 2.967917 ] ]

agm004217549

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

[ "Sb", "Cd", "In", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.625805, -0.03282624, 0.02257746 ], [ -0.03282624, 3.6697338, -0.04227375 ], [ 0.02257746, -0.04227375, 3.654281 ] ]

-10.331023

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00145054, 0.00077472, 0 ], [ -0.00145054, -0.00077472, 0 ] ]

0

1.520389

pbe

true

c7df1ebc3dfdbda171fa0d3ed43f6318_71_Cd1In2Sb1

[ "Pa", "Pb", "Zr" ]

4

A2BC

PaPbZr2

Zr2 Pa1 Pb1

3

[ 1, 1, 1 ]

3

[ [ 3.27729865, 0.00082001, 0.00375497 ], [ 1.63935947, 2.83781389, 0.00375497 ], [ 1.65100945, 0.95321075, 10.58445599 ] ]

agm005126629

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

[ "Zr", "Zr", "Pa", "Pb" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.9152694, 0.00862648, 0.01050316 ], [ 0.00862648, 4.9053082, 0.006064 ], [ 0.01050305, 0.00606394, 4.9451647 ] ]

-30.21513

[ 0, 0, 0, 0 ]

[ [ 0.00096523, 0.00055727, 0.0005559 ], [ -0.0003903, -0.00022534, -0.00283826 ], [ -0.00020809, -0.00012014, 0.0052177 ], [ -0.00036684, -0.0002118, -0.00293533 ] ]

0.000001

6.37396

pbe

true

449e73a3bddef84bae9abbb443003179_160_Zr2Pa1Pb1

[ "Cu", "Fe", "Ti" ]

4

A2BC

CuFe2Ti

Ti1 Fe2 Cu1

3

[ 1, 1, 1 ]

3

[ [ 3.59338461, 0, 0 ], [ 0, 3.70588994, 0 ], [ 0, 0, 3.70588994 ] ]

agm001228741

[ [ 0, 0, 1.85294497 ], [ 0, 1.85294497, 0 ], [ 1.796692305, 1.85294497, 1.85294497 ], [ 1.796692305, 0, 0 ] ]

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

[ "Fe", "Fe", "Cu", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.44980234, 0, 0 ], [ 0, 1.2426449, 0 ], [ 0, 0, 1.2426449 ] ]

-29.348402

[ 1.791, 1.791, -0.006, -0.707 ]

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

2.686328

2.729968

pbe

true

7026bb345b7a459a95e32d75a253ecff_123_Ti1Fe2Cu1

[ "Ge", "La", "V" ]

8

A2BC

Ge2LaV

La2 V2 Ge4

3

[ 1, 1, 1 ]

3

[ [ 4.99248982, 0, 0 ], [ 0, 4.99248982, 0 ], [ 2.49624491, 2.49624491, 8.21568071 ] ]

agm002901437

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

[ "Ge", "Ge", "Ge", "Ge", "La", "La", "V", "V" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.4044032, 0, 0 ], [ 0, 3.4044032, 0 ], [ 0, 0, 2.7843804 ] ]

-47.477156

[ -0.06, -0.06, -0.06, -0.06, 0.032, 0.032, 1.486, 1.486 ]

[ [ 0.00404675, 0, 0 ], [ -0.00404675, 0, 0 ], [ 0, -0.00404675, 0 ], [ 0, 0.00404675, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.38201

5.229399

pbe

true

4f791f40f49944933b434bfe04ffe0e7_122_La2V2Ge4

[ "B", "F", "Ti" ]

5

A3BC

B3FTi

Ti1 B3 F1

3

[ 1, 1, 1 ]

3

[ [ 3.64880391, 0, 0 ], [ 0, 3.64880391, 0 ], [ 0, 0, 3.64880391 ] ]

agm002404230

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[ "B", "B", "B", "F", "Ti" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

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-0

1.268002

pbe

true

878459465e4259606adfb442e6cc415f_221_Ti1B3F1

[ "K", "Sb", "Ti", "Tl" ]

5

A2BCD

KSbTi2Tl

K1 Ti2 Tl1 Sb1

4

[ 1, 1, 1 ]

3

[ [ 5.28579992, 0, 0 ], [ 0, 6.54399953, 0 ], [ 0, 0, 5.28579992 ] ]

agm001492259

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[ "Sb", "Tl", "K", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

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-20.078715

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4.967178

4.008938

pbe

true

0a50746a4fd0fd6ffde0996064bac95b_123_K1Ti2Tl1Sb1

[ "As", "Ca", "Ir", "Pd" ]

15

A9B3C2D

As2Ca3IrPd9

Ca3 As2 Ir1 Pd9

4

[ 1, 1, 1 ]

3

[ [ 6.74783967, 0, 0 ], [ -3.37391984, 5.84380058, 0 ], [ 0, 0, 8.32501258 ] ]

agm004679453

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

[ "Ca", "Ca", "Ca", "As", "As", "Ir", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.13333333333333333, 0.2, 0.06666666666666667, 0.6 ]

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0.000327

8.738588

pbe

true

529ab66df3bbd93fcac44f655940b4cb_164_Ca3As2Ir1Pd9

[ "As", "Fe" ]

10

A4B

As4Fe

Fe2 As8

2

[ 1, 1, 1 ]

3

[ [ 4.95096123, 0.25201745, 2.43287369 ], [ 2.03467754, 6.1267234, 0.99982804 ], [ 0.00405949, 0.12600872, 6.24584354 ] ]

agm005545114

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

[ "Fe", "Fe", "As", "As", "As", "As", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.8, 0.2 ]

[ [ 1.3672271, 0.13997081, 0.08544669 ], [ 0.13997082, 1.2167295, 0.06878071 ], [ 0.08544669, 0.0687807, 1.2353289 ] ]

-55.063054

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[ [ -0.00107884, 0, 0.00219547 ], [ 0.00107884, 0, -0.00219547 ], [ -0.0013333, -0.00269869, -0.00203604 ], [ 0.00242644, 0.00269869, -0.00018853 ], [ -0.00072773, -0.00200917, -0.00048019 ], [ 0.00082478, 0.00200917, 0.0002827 ], [ 0.00072773, 0.00200917, 0.00048019 ], [ -0.00082478, -0.00200917, -0.0002827 ], [ -0.00242644, -0.00269869, 0.00018853 ], [ 0.0013333, 0.00269869, 0.00203604 ] ]

-0.000013

1.117022

pbe

true

b4a308a46593966788fc690e76b9ae17_15_Fe2As8

[ "Ba", "Sr" ]

3

A2B

BaSr2

Ba1 Sr2

2

[ 1, 1, 1 ]

3

[ [ 4.14842603, 0.00001947, -0.00194944 ], [ 0.00049198, 4.06438977, 1.09226492 ], [ 0.00107753, -0.59370738, 10.31779022 ] ]

agm005540472

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

[ "Ba", "Sr", "Sr" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 0.8581891, 0.00007886, -0.00030062 ], [ 0.00007886, 0.8545099, -0.03105233 ], [ -0.00030062, -0.03105233, 0.9617627 ] ]

-5.02361

[ 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 2.1e-7, -0.00067451, 0.00251004 ], [ -2.1e-7, 0.00067451, -0.00251004 ] ]

-0.000005

3.733657

pbe

true

69143f40d8f28af7ea0261e5b6a49446_65_Ba1Sr2

[ "Ir", "Tb" ]

24

A3B

Ir3Tb

Tb6 Ir18

2

[ 1, 1, 1 ]

3

[ [ 5.31666593, 0, 0 ], [ -2.65833297, 4.6043674, 0 ], [ 0, 0, 17.53895575 ] ]

agm005542934

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

[ "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 3.3749495, 0, 0 ], [ 0, 3.374949, 0 ], [ 0, 0, 3.924553 ] ]

-201.583537

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

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0.000055

17.284492

pbe

true

b77a7857bb0be17eba36b63beb594815_194_Tb6Ir18

[ "Cs", "In", "Pt", "Rb" ]

5

A2BCD

CsInPtRb2

Cs1 Rb2 In1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 6.69449639, 0, 0 ], [ 0, 6.69449639, 0 ], [ 0, 0, 5.30627159 ] ]

agm001612957

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

[ "Cs", "Rb", "Rb", "Pt", "In" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.4325154, 0, 0 ], [ 0, 1.4325154, 0 ], [ 0, 0, 1.5040358 ] ]

-11.90187

[ 0, 0, 0, 0, 0 ]

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-0.000048

2.198766

pbe

true

d0b778aa018ebfe3977a6dc823b260e1_123_Cs1Rb2In1Pt1

[ "Ag", "Zn", "Zr" ]

16

A12B3C

AgZn3Zr12

Zr12 Zn3 Ag1

3

[ 1, 1, 1 ]

3

[ [ 4.36214956, 0, 0 ], [ 0, 4.36214851, 0 ], [ 0, 0, 17.55407087 ] ]

agm005894311

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

[ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zn", "Zn", "Zn", "Ag" ]

2023-11-16 06:57:59

[ 0.0625, 0.1875, 0.75 ]

[ [ 2.9847927, 0, 0 ], [ 0, 2.9847913, 0 ], [ 0, 0, 2.8619328 ] ]

-110.727932

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

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18.602406

pbe

true

ba05a3e47219f05bd6b5f33d90cf467a_123_Zr12Zn3Ag1

[ "As", "Br", "Zr" ]

5

A3BC

As3BrZr

Zr1 As3 Br1

3

[ 1, 1, 1 ]

3

[ [ 5.21369524, 0, 0 ], [ 0, 5.21369524, 0 ], [ 0, 0, 5.21369524 ] ]

agm002399686

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

[ "As", "As", "As", "Br", "Zr" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.3493339, 0, 0 ], [ 0, 0.3493339, 0 ], [ 0, 0, 0.3493339 ] ]

-23.17145

[ 0, 0, 0, 0, 0 ]

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

0

1.197262

pbe

true

6c51e706a6136dc6c793706361e03938_221_Zr1As3Br1

[ "Au", "La", "O" ]

14

A4B2C

Au2La4O

La8 Au4 O2

3

[ 1, 1, 1 ]

3

[ [ 3.88892576, 0, 0 ], [ 0, 7.47183818, 0 ], [ 0, 0, 13.37549194 ] ]

agm003450160

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "Au", "Au", "Au", "Au", "O", "O" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ 0.05872531, 0, 0 ], [ 0, -0.02098429, 0 ], [ 0, 0, -0.00806653 ] ]

-78.436157

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-0.001685

17.698511

pbe

true

5574e77a6f39fb2949b203505b68fdcd_55_La8Au4O2

[ "B", "Co", "Rh" ]

9

A6B2C

BCo2Rh6

Co2 B1 Rh6

3

[ 1, 1, 1 ]

3

[ [ 5.52219912, 0.00006738, 0.00001521 ], [ 2.76115791, 4.78246579, 0 ], [ 2.76113167, 1.5941704, 4.50886999 ] ]

agm002257201

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

[ "Co", "Co", "B", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.2222222222222222, 0.6666666666666666 ]

[ [ 9.8580885, -0.01955019, -0.0067464 ], [ -0.01955019, 9.835514, 0.00389502 ], [ -0.00673933, 0.00389094, 9.858197 ] ]

-64.812649

[ 2.001, 2.001, -0.023, 0.33, 0.375, 0.352, 0.33, 0.352, 0.375 ]

[ [ -0.00001464, 0.00000845, -0.00001112 ], [ 0.00001464, -0.00000845, 0.00001112 ], [ 0, 0, 0 ], [ -0.00001297, 0.00746564, 0.00518443 ], [ 0.00647192, 0.00372159, -0.00518443 ], [ -0.00633724, 0.00365881, -0.0050733 ], [ 0.00001297, -0.00746564, -0.00518443 ], [ 0.00633724, -0.00365881, 0.0050733 ], [ -0.00647192, -0.00372159, 0.00518443 ] ]

5.914472

13.321555

pbe

true

64d635ab0a0b4a47ebc3943aa39f5da4_225_Co2B1Rh6

[ "C", "Sc", "Te" ]

10

A5B4C

CSc5Te4

Sc5 Te4 C1

3

[ 1, 1, 1 ]

3

[ [ 5.72969848, 0, 0 ], [ 2.86484924, 6.39145188, 1e-8 ], [ 2.86484924, 0, 6.39145187 ] ]

agm003660150

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

[ "Sc", "Sc", "Sc", "Sc", "Sc", "Te", "Te", "Te", "Te", "C" ]

2023-11-16 06:57:59

[ 0.1, 0.5, 0.4 ]

[ [ -0.15343496, 0, 0 ], [ 0, 0.14019704, -4e-8 ], [ 0, 4e-8, 0.14019704 ] ]

-63.556384

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

[ [ -0.00028475, 0.00097664, -0.00173317 ], [ -0.00028475, -0.00173317, -0.00097664 ], [ -0.00028475, 0.00173317, 0.00097664 ], [ -0.00028475, -0.00097664, 0.00173317 ], [ -0.00454101, 0, 0 ], [ 0.00125902, 0.00083499, 0.00263672 ], [ 0.00125902, 0.00263672, -0.00083499 ], [ 0.00125902, -0.00263672, 0.00083499 ], [ 0.00125902, -0.00083499, -0.00263672 ], [ 0.00064393, 0, 0 ] ]

-0.001653

7.558007

pbe

true

eaebcf7501d8060f15ab3d8e8e5eb7ed_79_Sc5Te4C1

[ "Ni", "Si", "Ta" ]

6

ABC

NiSiTa

Ni1 Si1 Ta1

3

[ 1, 1, 1 ]

3

[ [ 4.028118698, 0, 0 ], [ -2.014059349, 3.488453122, 0 ], [ 0, 0, 5.898833368 ] ]

oqmd-5792652

[ [ -1.2079345144210192e-17, 2.3256400000000004, 0.2523699999999999 ], [ 2.01406, 1.1628200000000002, 3.2017899999999995 ], [ -1.2079345144210192e-17, 2.3256400000000004, 2.7874799999999995 ], [ 2.01406, 1.1628200000000002, 5.7369 ], [ 0, 0, 1.3842699999999997 ], [ 0, 0, 4.33369 ] ]

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

[ "Ni", "Ni", "Si", "Si", "Ta", "Ta" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 23.44089337, 0, 0 ], [ 0, 23.44089337, 0 ], [ 0, 0, 21.79754217 ] ]

-48.8398

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

[ [ 0, 0, 0.018669 ], [ 0, 0, 0.018669 ], [ 0, 0, 0.00661 ], [ 0, 0, 0.00661 ], [ 0, 0, -0.025279 ], [ 0, 0, -0.025279 ] ]

0.005464

null

pbe

true

3bfef19b85a60c7284ef7f3713212130_186_Ta2Si2Ni2

[ "B", "Ru", "Ti" ]

11

A5B4C2

B4Ru5Ti2

Ti2 B4 Ru5

3

[ 1, 1, 1 ]

3

[ [ 5.57555078, -0.00004206, 0.00068574 ], [ 2.78778137, 4.24367775, 0.00035046 ], [ 2.79230176, -0.00003465, 5.60889126 ] ]

agm002361670

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

[ "Ru", "Ru", "Ru", "Ru", "Ru", "B", "B", "B", "B", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.36363636363636365, 0.45454545454545453, 0.18181818181818182 ]

[ [ 0.14867535, 0.00708693, -0.04992074 ], [ 0.00708709, 0.25245038, 0.0046376 ], [ -0.04991887, 0.00463845, 0.26923183 ] ]

-92.49057

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

[ [ -0.00000506, -0.00008456, -0.00086674 ], [ -0.00129607, -0.00039546, -0.00274471 ], [ -0.00101554, 0.0004042, -0.00334833 ], [ -0.00143372, 0.00119655, 0.00098816 ], [ -0.00288344, -0.00151875, 0.00065618 ], [ 0.00113104, -0.00129271, 0.00051278 ], [ 0.00183254, -0.00265395, -0.00007534 ], [ 0.00188445, 0.00263491, -0.00006885 ], [ 0.00126127, 0.00139723, 0.00004618 ], [ -0.00155954, 0.0003282, 0.00506339 ], [ 0.00208406, -0.00001568, -0.00016273 ] ]

0.000023

4.831228

pbe

true

13455bdbc18f4bf8664901c26b5862d0_8_Ti2B4Ru5

[ "Be", "Ir", "Tc" ]

6

ABC

BeIrTc

Be2 Tc2 Ir2

3

[ 1, 1, 1 ]

3

[ [ 4.41431966, -0.00091636, 0.00160647 ], [ -2.20979195, 4.32147999, -0.00047494 ], [ 2.20567534, -0.00054628, 3.86360239 ] ]

agm003047726

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

[ "Be", "Be", "Ir", "Ir", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.35521066, 0.10788572, 0.04563045 ], [ 0.10788577, 0.2988889, -0.06162415 ], [ 0.04563037, -0.06162418, 0.30421337 ] ]

-47.786368

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

[ [ -0.00044284, -0.00352789, -0.00167984 ], [ -0.00243139, -0.00509744, -0.00289881 ], [ 0.00073697, 0.00047469, 0.00088269 ], [ 0.0006711, 0.00386911, 0.00144177 ], [ 0.00105867, 0.00176171, 0.00160356 ], [ 0.00040749, 0.00251982, 0.00065063 ] ]

0

3.043703

pbe

true

fdef0cb9eb05523fe1da4533911753c2_69_Be2Tc2Ir2

[ "O", "Pb", "Se" ]

10

A5B4C

OPb5Se4

Pb5 Se4 O1

3

[ 1, 1, 1 ]

3

[ [ 6.22412208, 0, 0 ], [ 3.11206104, 6.71724991, -1.5e-7 ], [ 3.11206104, 1.5e-7, 6.71724991 ] ]

agm003652294

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

[ "Pb", "Pb", "Pb", "Pb", "Pb", "Se", "Se", "Se", "Se", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.5, 0.4 ]

[ [ -0.13360389, 0, 0 ], [ 0, 0.08336611, -1e-7 ], [ 0, 1e-7, 0.08336611 ] ]

-43.422456

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

[ [ -0.00275648, 0.00101955, -0.0045362 ], [ -0.00275648, -0.0045362, -0.00101955 ], [ -0.00275648, 0.0045362, 0.00101955 ], [ -0.00275648, -0.00101955, 0.0045362 ], [ 0.00125908, 0, 0 ], [ 0.00356117, -0.00243168, 0.00134178 ], [ 0.00356117, 0.00134178, 0.00243168 ], [ 0.00356117, -0.00134178, -0.00243168 ], [ 0.00356117, 0.00243168, -0.00134178 ], [ -0.00447783, 0, 0 ] ]

-0

-0.045951

pbe

true

63c16de2de54bda49186442d9fd1165b_79_Pb5Se4O1

[ "Ag", "Rh", "Sm", "Sn" ]

4

ABCD

AgRhSmSn

Sm1 Ag1 Sn1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 4.88873891, 0, 0 ], [ 2.44436946, 4.23377209, 0 ], [ 2.44436946, 1.41125736, 3.99163861 ] ]

agm001333268

[ [ 7.333108372499999, 4.2337720875, 2.9937289575 ], [ 2.4443694574999997, 1.4112573625000002, 0.9979096525 ], [ 4.888738914999999, 2.8225147250000004, 1.995819305 ], [ 0, 0, 0 ] ]

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

[ "Ag", "Rh", "Sn", "Sm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.186295, 0, 0 ], [ 0, 6.186295, 0 ], [ 0, 0, 6.186295 ] ]

-20.835754

[ 0, 0, 0, 0 ]

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

0.000027

3.307472

pbe

true

4a0296de3df296cebc85d8e43e11cf91_216_Sm1Ag1Sn1Rh1

[ "La", "Pb", "Pr" ]

8

A4B3C

La3Pb4Pr

La3 Pr1 Pb4

3

[ 1, 1, 1 ]

3

[ [ 3.77996026, 0, 0 ], [ 0, 7.58502596, -0.85617328 ], [ -1.88998013, -2.72684814, 9.88484233 ] ]

agm003550930

[ [ 0, 3.79251298, -0.42808664 ], [ 1.8899801254496085e-8, 0.4608418532837137, 4.085624883078309 ], [ 1.889980111100199, 4.397335966716286, 4.94304416692169 ], [ 1.88998013, 0, 0 ], [ 1.0792769355163045e-16, 2.4079947233514725, 6.864848859438939 ], [ 1.8899801300000003, 2.4501830966485283, 2.163820190561061 ], [ 1.889980111100199, 5.677161195831998, 1.7995399033768151 ], [ 1.8899801340970373e-8, -0.8189833758319973, 7.229129146623184 ] ]

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

[ "La", "La", "La", "Pr", "Pb", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.375, 0.5, 0.125 ]

[ [ 3.1918793, 0, 0 ], [ 0, 3.3269274, 0.01279218 ], [ 0, 0.01279227, 3.3541715 ] ]

-37.969269

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

[ [ 0, 0, 0 ], [ 0, 0.0005188, 0.00513266 ], [ 0, -0.0005188, -0.00513266 ], [ 0, 0, 0 ], [ 0, -0.00051802, 0.0000136 ], [ 0, 0.00051802, -0.0000136 ], [ 0, 0.00002424, -0.00006598 ], [ 0, -0.00002424, 0.00006598 ] ]

-0.000005

7.050986

pbe

true

0269e0d40434eeb47f6dc422f8db1e4b_71_La3Pr1Pb4

[ "As", "Ge", "Pr", "S" ]

12

A6B3C2D

AsGe3Pr6S2

Pr6 Ge3 As1 S2

4

[ 1, 1, 1 ]

3

[ [ 4.22560849, 0, 0 ], [ 0, 8.60009079, 0.21413122 ], [ -2.11280425, -2.5747635, 8.98337392 ] ]

agm004594992

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

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Ge", "Ge", "Ge", "As", "S", "S" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.25, 0.5, 0.16666666666666666 ]

[ [ 0.9020253, 0, 0 ], [ 0, 0.8814312, 0.02121073 ], [ 0, 0.02121073, 0.7855387 ] ]

-71.247981

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

[ [ 0, -0.00020332, 0.0025035 ], [ 0, 0.00408824, -0.00088539 ], [ 0, 0.00020332, -0.0025035 ], [ 0, -0.00015825, -0.00348334 ], [ 0, 0.00015825, 0.00348334 ], [ 0, -0.00408824, 0.00088539 ], [ 0, 0, 0 ], [ 0, -0.00273918, -0.00544882 ], [ 0, 0.00273918, 0.00544882 ], [ 0, 0, 0 ], [ 0, -0.00196884, -0.00050388 ], [ 0, 0.00196884, 0.00050388 ] ]

0.000001

6.555381

pbe

true

85e410e818c9e3568c7b7cdc1f025940_12_Pr6Ge3As1S2

[ "Cl", "I", "Ru", "S" ]

5

A2BCD

Cl2IRuS

Ru1 S1 I1 Cl2

4

[ 1, 1, 1 ]

3

[ [ 5.45058951, 0, 0 ], [ 0, 5.45058951, 0 ], [ 0, 0, 5.1752645 ] ]

agm001693398

[ [ 0, 0, 0 ], [ 2.725294755, 2.725294755, 2.58763225 ], [ 0, 0, 2.58763225 ], [ 0, 2.725294755, 0 ], [ 2.725294755, 0, 0 ] ]

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

[ "I", "Ru", "S", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.55368036, 0, 0 ], [ 0, 0.55368036, 0 ], [ 0, 0, 0.39819026 ] ]

-12.675205

[ 0.018, 2.792, 0.025, 0.018, 0.018 ]

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

3.234024

6.678299

pbe

true

f9d5e6ef90dc10ff002d0c8b73759593_123_Ru1S1I1Cl2

[ "Ca", "Mo", "Sb" ]

3

ABC

CaMoSb

Ca1 Sb1 Mo1

3

[ 1, 1, 1 ]

3

[ [ 4.7472847, 0, 0 ], [ 2.37364235, 4.11126915, 0 ], [ 2.37364235, 1.37042305, 3.87614173 ] ]

agm004300289

[ [ 7.12092705, 4.11126915, 2.9071062975 ], [ 4.7472847, 2.7408461, 1.938070865 ], [ 0, 0, 0 ] ]

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

[ "Sb", "Mo", "Ca" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.6647123, 0, 0 ], [ 0, 1.6647123, 0 ], [ 0, 0, 1.6647123 ] ]

-15.853306

[ -0.007, 0.197, -0.002 ]

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

0.222356

4.944336

pbe

true

d66f9d060cb37f216b85631a1f1cb6ef_216_Ca1Sb1Mo1

[ "Co", "Mn", "Pm" ]

6

A4BC

Co4MnPm

Pm1 Mn1 Co4

3

[ 1, 1, 1 ]

3

[ [ 4.96969136, 0, 0 ], [ 2.48484568, 4.30387897, 0 ], [ 2.48484568, 1.43462632, 4.05773601 ] ]

agm001180032

[ [ 0, 0, 0 ], [ 4.969693844845679, 2.869251211635975, 0.4922462277052656 ], [ 4.96969384484568, 1.420511262390837, 2.541073911519575 ], [ 6.2243394419579445, 3.5936211837339496, 2.541073911519575 ], [ 3.715048247733414, 3.5936211837339496, 2.541073911519575 ], [ 2.48484568, 1.4346263225000002, 1.0144340025 ] ]

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

[ "Mn", "Co", "Co", "Co", "Co", "Pm" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 2.2947206, 0, 0 ], [ 0, 2.2947206, 0 ], [ 0, 0, 2.2947206 ] ]

-42.33757

[ 3.738, 1.533, 1.533, 1.533, 1.533, -0.206 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00087839 ], [ 0, 0.00082816, -0.0002928 ], [ -0.00071721, -0.00041408, -0.0002928 ], [ 0.00071721, -0.00041408, -0.0002928 ], [ 0, 0, 0 ] ]

9.629132

7.625114

pbe

true

f66eedb852aae11ad53028a230cbfdf2_216_Pm1Mn1Co4

[ "Li", "Rb", "Te", "U" ]

14

A4BCD

LiRbTe4U

Rb2 Li2 U2 Te8

4

[ 1, 1, 1 ]

3

[ [ 7.75435645, 0, -0.10242063 ], [ 0, 6.22296406, 0 ], [ -3.17966277, 0, 9.94324349 ] ]

agm005054738

[ [ 2.894287981238876, 4.667223045, 9.339116331442057 ], [ 1.6804056987611238, 1.555741015, 0.5017065285579431 ], [ 1.0544602796817133, 4.667223045, 3.1556555667410886 ], [ 3.520233400318287, 1.555741015, 6.685167293258911 ], [ 4.250844959321481, 4.667223045, 4.321187698191395 ], [ 0.3238487206785199, 1.555741015, 5.519635161808606 ], [ -2.0386573691258163, 3.1569837831399545, 6.87940985895231 ], [ 6.613351049125817, 0.045501753139954595, 2.9614130010476907 ], [ 6.613351049125817, 3.0659802768600453, 2.9614130010476907 ], [ -2.0386573691258163, 6.177462306860045, 6.87940985895231 ], [ 3.164254081847822, 4.667223045, 1.5866158072522027 ], [ 1.4104395981521785, 1.555741015, 8.254207052747798 ], [ 1.5325032385362563, 4.667223045, 5.777115577624884 ], [ 3.0421904414637435, 1.555741015, 4.063707282375116 ] ]

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

[ "Rb", "Rb", "Li", "Li", "U", "U", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

[ [ 0.3774183, 0, 0.03561189 ], [ 0, 0.32218555, 0 ], [ 0.03561199, 0, 0.3207392 ] ]

-63.70377

[ -0.004, -0.004, -0.005, -0.005, 1.724, 1.724, -0.071, -0.071, -0.071, -0.071, -0.11, -0.11, -0.109, -0.109 ]

[ [ 0.00085659, 0, -0.00086047 ], [ -0.00085659, 0, 0.00086047 ], [ 0.004293, 0, -0.0030122 ], [ -0.004293, 0, 0.0030122 ], [ -0.00342367, 0, -0.0003718 ], [ 0.00342367, 0, 0.0003718 ], [ -0.00016654, -0.00092684, 0.00081257 ], [ 0.00016654, -0.00092684, -0.00081257 ], [ 0.00016654, 0.00092684, -0.00081257 ], [ -0.00016654, 0.00092684, 0.00081257 ], [ 0.00224313, 0, 0.00369578 ], [ -0.00224313, 0, -0.00369578 ], [ 0.00192101, 0, 0.0000595 ], [ -0.00192101, 0, -0.0000595 ] ]

2.348587

11.33367

pbe

true

2d263e2429d72ea7cc623cb4504a0618_11_Rb2Li2U2Te8

[ "Fe", "H", "N" ]

8

A2BC

Fe2HN

Fe4 H2 N2

3

[ 1, 1, 1 ]

3

[ [ 4.05856031, 0, 0 ], [ 0, 4.05856031, 0 ], [ 2.02928016, 2.02928016, 4.09572377 ] ]

agm002837085

[ [ 2.029280155, 2.029280155, 0 ], [ 2.0292801574999997, 4.058560312499999, 2.047861885 ], [ 3.0090816738057695, 1.0146400787499998, 1.0239309425 ], [ 1.0494786386942305, 3.0439202337499998, 1.0239309425 ], [ 3.04392023625, 3.07875879619423, 3.0717928275000004 ], [ 5.073200391249999, 5.038361831305769, 3.0717928275000004 ], [ 0, 0, 0 ], [ 4.058560312499999, 2.0292801574999997, 2.047861885 ] ]

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

[ "H", "H", "Fe", "Fe", "Fe", "Fe", "N", "N" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.8290737, 0, 0 ], [ 0, 3.8290737, 0 ], [ 0, 0, -0.15365301 ] ]

-56.372926

[ -0.009, -0.009, 0.794, 0.756, 0.773, 0.771, -0.058, -0.058 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00003211, 0, 0 ], [ 0.00003211, 0, 0 ], [ 0, 0.00003211, 0 ], [ 0, -0.00003211, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.902063

13.232191

pbe

true

b2e504c185ea88484d841fcf1579e4fa_122_Fe4H2N2

[ "Ga", "S", "Ta" ]

12

A4BC

GaS4Ta

Ta2 Ga2 S8

3

[ 1, 1, 1 ]

3

[ [ 3.45966928, 0, 0 ], [ 0, 13.03439761, 0 ], [ 0, 0, 18.75780011 ] ]

agm2000140457

[ [ 2.594751994596693, 9.333867477908854, 8.485928040377411 ], [ 2.59475196, 7.030848700560649, 10.864351254447023 ], [ 0.86491732, 3.7005301320911452, 10.271871882044591 ], [ 0.86491732, 12.267213430679647, 8.10795480417889 ], [ 2.594751994596693, 2.1851328177958913, 7.500000059107704 ], [ 0.86491732, 10.849264661860133, 11.257800238470299 ], [ 2.59475196, 0.7671843096643284, 10.649845118243112 ], [ 0.86491732, 6.003548909439351, 7.893449043130978 ], [ 0.86491732, 7.817277125200357, 9.411708010126395 ], [ 2.594751994596693, 5.217120354455667, 9.346091912295607 ], [ 0.86491732, 1.642224870608028, 9.056275084430055 ], [ 2.59475196, 11.392172739391972, 9.70152521314795 ] ]

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

[ "S", "S", "S", "S", "S", "S", "S", "S", "Ga", "Ga", "Ta", "Ta" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 0.11170842, 0, 0 ], [ 0, 0.17067713, 0.03004825 ], [ 0, 0.0300483, -0.24195652 ] ]

-71.485667

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

[ [ 0, -0.0014966, 0.00442674 ], [ 0, 0.00055887, -0.00268964 ], [ 0, 0.0014966, -0.00442674 ], [ 0, 0.00089131, 0.00607465 ], [ 0, -0.00207872, 0.00233845 ], [ 0, 0.00207872, -0.00233845 ], [ 0, -0.00089131, -0.00607465 ], [ 0, -0.00055887, 0.00268964 ], [ 0, 0.0022775, -0.00535353 ], [ 0, -0.0022775, 0.00535353 ], [ 0, -0.00407274, 0.00186841 ], [ 0, 0.00407274, -0.00186841 ] ]

0

0.233012

pbe

true

d011f87003ecedadff896da096594118_11_Ta2Ga2S8

[ "Be", "Ce", "Er" ]

4

A2BC

BeCeEr2

Ce1 Er2 Be1

3

[ 1, 1, 1 ]

3

[ [ 3.38632864, 0, 0 ], [ 0, 3.38632864, 0 ], [ 0, 0, 8.6223954 ] ]

agm001149669

[ [ 1.69316432, 1.69316432, 0 ], [ 1.69316432, 1.69316432, 4.3111977 ], [ 0, 0, 6.974349026679576 ], [ 0, 0, 1.648046373320424 ] ]

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

[ "Be", "Ce", "Er", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.1805892, 0, 0 ], [ 0, 1.1805892, 0 ], [ 0, 0, 1.1708622 ] ]

-18.40525

[ 0.001, 0.846, 0.098, 0.098 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00417026 ], [ 0, 0, -0.00417026 ] ]

1.319688

6.45899

pbe

true

9fb8f056b920f291c432f3527c0f9e8e_123_Ce1Er2Be1

[ "Be", "Rh", "Tc" ]

6

ABC

BeRhTc

Be2 Tc2 Rh2

3

[ 1, 1, 1 ]

3

[ [ 2.8136392, 0.00043549, 0.00273819 ], [ -1.40417493, 4.84979477, 0.00413068 ], [ 0.00355322, 1.70477572, 5.35171323 ] ]

agm003047777

[ [ 0.2703255675382581, 3.1552583931060787, 1.5007509966888004 ], [ 0.272177025733737, 4.007640995297948, 4.176481102821461 ], [ -1.1327607215173534, 5.715095911853854, 5.1522394093750234 ], [ 1.6747277819486182, 2.3008659940385954, 3.204329187798536 ], [ 1.6743419723649287, 1.263943644649348, 0.5663311090296964 ], [ -1.136062066014217, 5.047275812907782, 2.4388788557851937 ] ]

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

[ "Be", "Be", "Rh", "Rh", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.8913865, -0.29945412, -1.0682858 ], [ -0.29945147, 6.803092, -0.5389475 ], [ -1.0682849, -0.5389473, 4.4410224 ] ]

-44.614791

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

[ [ -0.0104495, 0.00082849, 0.010196 ], [ -0.01082834, 0.00082067, 0.01074331 ], [ 0.00170743, 0.02845182, -0.00251192 ], [ 0.00699954, -0.02875081, -0.00702273 ], [ 0.01055285, -0.00832756, -0.03279952 ], [ 0.00201802, 0.0069774, 0.02139487 ] ]

0

3.52755

pbe

true

5b8edf51699a89636201364c71679ae9_12_Be2Tc2Rh2

[ "Pd", "Pm", "Pt", "Sc" ]

4

ABCD

PdPmPtSc

Pm1 Sc1 Pd1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 3.65156206, 0, 0 ], [ 0, 4.47082662, 0 ], [ -1.82578103, 0, 5.26676129 ] ]

agm005205806

[ [ -4.281178458282824e-17, 0, 1.4799797255124503 ], [ 1.8257810482578098, 2.23541331, 3.8480719716391505 ], [ 1.8257810299999997, 2.23541331, 0.8801171029675136 ], [ 1.0527162295808239e-16, 0, 4.325364260735853 ] ]

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

[ "Pm", "Sc", "Pd", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.4745283, 0, 0 ], [ 0, 4.288923, 0 ], [ 0, 0, 4.1920147 ] ]

-26.210287

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00402027 ], [ 0, 0, 0.0064091 ], [ 0, 0, -0.00590864 ], [ 0, 0, 0.00351981 ] ]

-0.000014

3.388098

pbe

true

cb4bf318acc5f418ad9cff75923bedc2_38_Pm1Sc1Pd1Pt1

[ "As", "Ir" ]

12

A5B

AsIr5

As2 Ir10

2

[ 1, 1, 1 ]

3

[ [ 4.75470349, -0.00461385, 0.05022264 ], [ -1.53372976, 4.50054329, 0.05022258 ], [ -0.65494563, -0.91419153, 8.2900175 ] ]

agm002136272

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

[ "As", "As", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 3.7555141, 0.5061736, 0.08988202 ], [ 0.50617343, 4.0974116, 0.32442135 ], [ 0.08988194, 0.32442147, 5.8972216 ] ]

-96.328806

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

[ [ -0.00280276, -0.00172458, 0.0024137 ], [ 0.00279337, 0.0016948, -0.00240657 ], [ 0.01109847, 0.00121853, 0.007916 ], [ -0.00041903, -0.00988148, -0.01108109 ], [ 0.00041091, 0.00982308, 0.01109743 ], [ -0.01109656, -0.00115422, -0.00790545 ], [ 0.00868681, 0.0089494, -0.01471021 ], [ -0.00862054, -0.00895816, 0.01473947 ], [ -0.00500845, -0.00959922, 0.01864359 ], [ 0.00490602, 0.00966037, -0.0187559 ], [ 0.02443382, -0.01235468, -0.00074044 ], [ -0.02438208, 0.01232617, 0.00078948 ] ]

0

11.220952

pbe

true

5cb5cd1fc188fc479fead8203144cfc4_12_As2Ir10

[ "Er", "Zn" ]

12

AB

ErZn

Er1 Zn1

2

[ 1, 1, 1 ]

3

[ [ 6.65546, -1.663083, 0 ], [ 0.297556, 7.871794, 0 ], [ 0, 0, 4.99116 ] ]

oqmd-2630811

[ [ 4.6901199999999985, 0.30202000000000245, 0 ], [ 1.543629999999997, 1.72707, 0 ], [ 2.107379999999998, 6.201749999999998, 0 ], [ 4.586050000000004, 2.479399999999998, 2.49558 ], [ 1.440000000000001, 3.905210000000001, 2.49558 ], [ 4.321579999999998, 5.876120000000001, 2.49558 ], [ 6.339570000000002, 2.7361599999999964, 0 ], [ 3.697539999999999, 3.7763500000000016, 0 ], [ 5.866450000000001, 5.373849999999999, 0 ], [ 2.433709999999999, 0.43010000000000304, 2.49558 ], [ 6.445979999999998, -0.19132999999999928, 2.49558 ], [ 0.5629099999999998, 6.705169999999999, 2.49558 ] ]

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

[ "Er", "Er", "Er", "Er", "Er", "Er", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.5, 0.5 ]

[ [ 7.13223, 2.50406, 0 ], [ 2.50406, 18.53788, 0 ], [ 0, 0, 9.49845 ] ]

-37.6249

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

[ [ -0.020287, 0.024481, 0 ], [ -0.086773, -0.024921, 0 ], [ -0.017924, -0.044019, 0 ], [ 0.086767, 0.024289, 0 ], [ 0.019218, -0.027279, 0 ], [ 0.016919, 0.044341, 0 ], [ 0.038916, 0.011431, 0 ], [ -0.035816, -0.076404, 0 ], [ 0.017574, -0.015655, 0 ], [ 0.031346, 0.074314, 0 ], [ -0.038793, -0.031252, 0 ], [ -0.011147, 0.040673, 0 ] ]

0.005781

null

pbe

true

e8c8144f06202de3e79da348abca1a42_11_Er6Zn6

[ "La", "Pd", "Tc" ]

5

A2B2C

La2PdTc2

La2 Tc2 Pd1

3

[ 1, 1, 1 ]

3

[ [ 3.59469471, 0, 0 ], [ 0, 3.59469471, 0 ], [ 1.79734736, 1.79734736, 8.97885036 ] ]

agm002947993

[ [ 3.5946947125, 1.7973473575, 4.48942518 ], [ 1.7973473575, 3.5946947125, 4.48942518 ], [ 0, 0, 0 ], [ 1.797347374009672, 1.797347374009672, 1.8607736264317667 ], [ 3.5946946959903285, 3.5946946959903285, 7.118076733568232 ] ]

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

[ "Tc", "Tc", "Pd", "La", "La" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 4.639764, 0, 0 ], [ 0, 4.639764, 0 ], [ 0, 0, 2.6339347 ] ]

-36.239127

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.02593371 ], [ 0, 0, -0.02593371 ] ]

0

4.538034

pbe

true

fe540980e04d8c3a7bd2406d71613e18_139_La2Tc2Pd1

[ "Al", "Hg", "Th" ]

4

A2BC

AlHgTh2

Th2 Al1 Hg1

3

[ 1, 1, 1 ]

3

[ [ 3.42319036, 0, 0 ], [ 0, 3.42319036, 0 ], [ 0, 0, 8.98876268 ] ]

agm001159263

[ [ 1.71159518, 1.71159518, 4.49438134 ], [ 0, 0, 6.849543229559624 ], [ 0, 0, 2.1392194504403763 ], [ 1.71159518, 1.71159518, 0 ] ]

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

[ "Hg", "Th", "Th", "Al" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.9704977, 0, 0 ], [ 0, 1.9704977, 0 ], [ 0, 0, 2.126148 ] ]

-19.914134

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00675889 ], [ 0, 0, -0.00675889 ], [ 0, 0, 0 ] ]

0.000034

3.742907

pbe

true

c551de8db8271b585b1ef90fb60fea7a_123_Th2Al1Hg1

[ "Al", "Pr", "Zn" ]

12

A3B2C

Al2PrZn3

Pr2 Al4 Zn6

3

[ 1, 1, 1 ]

3

[ [ 4.36837074, 0, 0 ], [ -2.18418537, 7.70871166, 0.092102 ], [ 0, -3.38027773, 6.93105453 ] ]

agm003426513

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

[ "Pr", "Pr", "Al", "Al", "Al", "Al", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

[ [ 1.8411239, 0, 0 ], [ 0, 1.8577042, -0.05728786 ], [ 0, -0.05728778, 1.8896493 ] ]

-35.474927

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

[ [ 0, 0.00072738, 0.00202994 ], [ 0, -0.00072738, -0.00202994 ], [ 0, 0.00071706, 0.004108 ], [ 0, -0.00071706, -0.004108 ], [ 0, 0.00048246, 0.00079407 ], [ 0, -0.00048246, -0.00079407 ], [ 0, -0.00093439, 0.00041601 ], [ 0, 0.00236953, 0.00103993 ], [ 0, 0.00006713, -0.00149416 ], [ 0, -0.00006713, 0.00149416 ], [ 0, -0.00236953, -0.00103993 ], [ 0, 0.00093439, -0.00041601 ] ]

0

4.172493

pbe

true

cf397516340e6206d0421d29996dc128_12_Pr2Al4Zn6

[ "As", "Mo", "Np" ]

4

A2BC

As2MoNp

Np1 Mo1 As2

3

[ 1, 1, 1 ]

3

[ [ 2.90286466, 0, 0 ], [ 1.45143233, 2.51395454, 0 ], [ 1.45143233, 0.83798484, 10.1002302 ] ]

agm001960231

[ [ 2.90286466, 1.6759696899999998, 5.0501151 ], [ 0, 0, 0 ], [ 1.45143087856767, 0.8379840037127412, 7.528325964290964 ], [ 4.354298441432331, 2.513955376287259, 2.571904235709036 ] ]

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

[ "Np", "Mo", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.3277926, 0, 0 ], [ 0, 3.3277926, 0 ], [ 0, 0, 3.3230164 ] ]

-31.873385

[ 2.507, -0.107, -0.037, -0.037 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00254801 ], [ 0, 0, -0.00254801 ] ]

2.297954

6.102321

pbe

true

373e28e7c0ffbbd1b438ce8f28940689_166_Np1Mo1As2

[ "Be", "N", "Zr" ]

4

A2BC

BeN2Zr

Zr1 Be1 N2

3

[ 1, 1, 1 ]

3

[ [ 1.77950076, 0, 5.67719577 ], [ -0.88975038, 1.54109286, 5.67719577 ], [ -0.88975038, -1.54109286, 5.67719577 ] ]

agm002756923

[ [ 0, 0, 8.515793655 ], [ 0, 0, 0 ], [ -3.330827202835849e-17, -2.5190159392553824e-17, 15.005288613599117 ], [ 5.5526964127295744e-18, -2.56541622307509e-18, 2.026298696400884 ] ]

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

[ "Be", "Zr", "N", "N" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.1652923, 0, 0 ], [ 0, 2.1652923, 0 ], [ 0, 0, -3.3208642 ] ]

-27.12662

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.01051962 ], [ 0, 0, -0.01051962 ] ]

0.000001

3.636576

pbe

true

6c2f85927a00d5656136a053c4b2b6e6_166_Zr1Be1N2

[ "Pb", "Pm", "Pt", "Si" ]

12

A7B2C2D

Pb2PmPt7Si2

Pm1 Si2 Pt7 Pb2

4

[ 1, 1, 1 ]

3

[ [ 4.02214968, -0.00368986, -0.00194297 ], [ 0.0012146, 4.02215119, -0.00194297 ], [ 1.96185256, 1.95946181, 15.26589045 ] ]

agm004591188

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

[ "Pm", "Si", "Si", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.08333333333333333, 0.5833333333333334, 0.16666666666666666 ]

[ [ 6.0519547, 0.00706433, 0.0221029 ], [ 0.00706433, 6.0519376, 0.02207596 ], [ 0.02210285, 0.02207592, 6.0665646 ] ]

-72.36362

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

[ [ 0, 0, 0 ], [ 0.00119348, 0.00119202, 0.00785957 ], [ -0.00119348, -0.00119202, -0.00785957 ], [ 0, 0, 0 ], [ -0.00186594, -0.00186366, -0.00035597 ], [ 0.00186594, 0.00186366, 0.00035597 ], [ -0.00108521, -0.00071055, 0.0010943 ], [ -0.00071187, -0.00108434, 0.0010943 ], [ 0.00071187, 0.00108434, -0.0010943 ], [ 0.00108521, 0.00071055, -0.0010943 ], [ -0.0013881, -0.00138641, -0.00037989 ], [ 0.0013881, 0.00138641, 0.00037989 ] ]

-0

3.746489

pbe

true

f739baf99190186922a4fc344ad018b7_12_Pm1Si2Pt7Pb2

[ "Hg", "Pt", "Tl" ]

4

A2BC

Hg2PtTl

Tl1 Hg2 Pt1

3

[ 1, 1, 1 ]

3

[ [ 6.93837384, -0.01901332, -0.08058644 ], [ 6.25526257, 3.00217976, -0.08058644 ], [ 1.62504502, 0.36743318, 4.4427215 ] ]

agm004246898

[ [ 2.190479381104815, 0.49528154241937844, 4.2251943897044955 ], [ 6.843906353895185, 1.5474514475806216, 2.358301420295505 ], [ 11.114011072499999, 2.5129497150000004, 3.211161465 ], [ 3.7046703575, 0.837649905, 1.0703871550000001 ] ]

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

[ "Hg", "Hg", "Pt", "Tl" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 5.908027, -0.0502177, -0.04248798 ], [ -0.0502177, 6.11877, -0.00960681 ], [ -0.04248811, -0.00960684, 5.9339404 ] ]

-8.755269

[ 0, 0, 0, 0 ]

[ [ -0.00179819, -0.00040658, 0.0019226 ], [ 0.00179819, 0.00040658, -0.0019226 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

1.438272

pbe

true

57f7f4e36a0875f1422b790ddfac9a50_12_Tl1Hg2Pt1

[ "Ac", "K", "Pb" ]

4

A2BC

AcKPb2

K1 Ac1 Pb2

3

[ 1, 1, 1 ]

3

[ [ 3.8688107, 0, 0 ], [ 1.93440535, 3.35048835, 0 ], [ 1.93440535, 1.11682945, 11.59141545 ] ]

agm001972821

[ [ 5.803214134938704, 3.3504872443388445, 8.632709786069672 ], [ 1.9344072650612965, 1.1168305556611555, 2.9587056639303286 ], [ 3.8688107, 2.2336589, 5.795707725 ], [ 0, 0, 0 ] ]

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

[ "Pb", "Pb", "Ac", "K" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.4421766, 0, 0 ], [ 0, 3.4421766, 0 ], [ 0, 0, 3.3200595 ] ]

-13.188031

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00125618 ], [ 0, 0, 0.00125618 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

4.236828

pbe

true

38df0d661de5bcdd0146ea27aa960738_166_K1Ac1Pb2

[ "Al", "Ni", "Si" ]

12

ABC

AlNiSi

Al4 Si4 Ni4

3

[ 1, 1, 1 ]

3

[ [ 3.44131998, 0, 0 ], [ 0, 7.51697349, 0 ], [ 0, 0, 6.23794643 ] ]

agm005513138

[ [ 2.580989985, 1.0137267170248765, 1.5185726654192018 ], [ 0.860329995, 4.772213462024876, 1.6004005495807982 ], [ 0.860329995, 6.503246772975124, 4.719373764580799 ], [ 2.580989985, 2.7447600279751234, 4.637545880419202 ], [ 2.580989985, 4.948112746443454, 3.464495999592522 ], [ 0.860329995, 1.1896260014434537, 5.8924236454074785 ], [ 0.860329995, 2.5688607435565465, 2.7734504304074776 ], [ 2.580989985, 6.327347488556546, 0.34552278459252206 ], [ 2.580989985, 3.2578484177438356, 0.8616628233446535 ], [ 0.860329995, 7.016335162743835, 2.2573103916553463 ], [ 0.860329995, 4.259125072256165, 5.376283606655347 ], [ 2.580989985, 0.5006383272561644, 3.9806360383446533 ] ]

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

[ "Ni", "Ni", "Ni", "Ni", "Si", "Si", "Si", "Si", "Al", "Al", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -3.5655324, 0, 0 ], [ 0, -4.54837, 0 ], [ 0, 0, -4.4522233 ] ]

-62.462873

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

[ [ 0, 0.01031973, 0.00282055 ], [ 0, 0.01031973, -0.00282055 ], [ 0, -0.01031973, -0.00282055 ], [ 0, -0.01031973, 0.00282055 ], [ 0, -0.00134879, 0.00146703 ], [ 0, -0.00134879, -0.00146703 ], [ 0, 0.00134879, -0.00146703 ], [ 0, 0.00134879, 0.00146703 ], [ 0, 0.00257014, -0.00074543 ], [ 0, 0.00257014, 0.00074543 ], [ 0, -0.00257014, 0.00074543 ], [ 0, -0.00257014, -0.00074543 ] ]

-0.000003

6.36616

pbe

true

f33ff9115b0089ade11122486869c0b5_62_Al4Si4Ni4

[ "As", "Cd", "Tc" ]

4

A2BC

AsCd2Tc

Cd2 Tc1 As1

3

[ 1, 1, 1 ]

3

[ [ 3.41054719, 0, 0 ], [ 0, 4.32102005, 0 ], [ 0, 0, 4.9413662 ] ]

agm003898665

[ [ 0, 2.160510025, 2.4706831 ], [ 1.705273595, 0, 2.4706831 ], [ 0, 0, 0 ], [ 1.705273595, 2.160510025, 0 ] ]

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

[ "As", "Tc", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 5.946487, 0, 0 ], [ 0, 5.5999913, 0 ], [ 0, 0, 5.2620835 ] ]

-15.117116

[ 0, -0.001, 0, 0 ]

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

-0.000953

3.064579

pbe

true

5a85a13a02437057b608ece465483f75_47_Cd2Tc1As1

[ "Co", "Cs", "O", "Se" ]

12

A8B2CD

CoCsO8Se2

Cs1 Co1 Se2 O8

4

[ 1, 1, 1 ]

3

[ [ 4.93706344, -0.00000408, 0 ], [ 2.46853526, 4.27562032, 0 ], [ 2.4685329, 1.42520541, 9.31059695 ] ]

agm004874081

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

[ "Cs", "Co", "Se", "Se", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.08333333333333333, 0.6666666666666666, 0.16666666666666666 ]

[ [ 0.80790466, -0.00000596, 0 ], [ 0.00000596, 0.80790466, 0 ], [ 0, 0, 0.8314868 ] ]

-63.069472

[ 0, -0.036, 0.001, 0.001, -0.004, -0.004, -0.004, -0.004, -0.004, -0.004, -0.004, -0.004 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.0014746 ], [ 0, 0, -0.0014746 ], [ 0, 0, 0.00094908 ], [ 0.00322609, 0.00367077, -0.00233251 ], [ 0, 0, -0.00094908 ], [ -0.00479202, 0.00095849, -0.00233251 ], [ 0.00479202, -0.00095849, 0.00233251 ], [ 0.00156593, -0.00462926, -0.00233251 ], [ -0.00156593, 0.00462926, 0.00233251 ], [ -0.00322609, -0.00367077, 0.00233251 ] ]

-0.071192

0

pbe

true

6ca595f83d7f267c0e836b2769d5e4a6_148_Cs1Co1Se2O8

[ "Co", "Li", "Mn", "O" ]

20

A5B3CD

CoLi3MnO5

Li6 Mn2 Co2 O10

4

[ 1, 1, 1 ]

3

[ [ 1.4575927, 6.36023733, 0.00563273 ], [ -1.4575927, 6.36023733, 0.00563273 ], [ 0, 1.95117003, 9.59669924 ] ]

agm005248461

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Mn", "Mn", "Co", "Co", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.3, 0.1, 0.5 ]

[ [ 1.0124545, 0, 0 ], [ 0, 1.0347571, -0.11711078 ], [ 0, -0.11711101, 1.2152941 ] ]

-118.051958

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2

-0.081862

pbe

true

cc4ef603a2d15611fee4f8611553ca47_12_Li6Mn2Co2O10

[ "Co", "Ru", "Sc", "Sm" ]

4

ABCD

CoRuScSm

Sm1 Sc1 Co1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 4.67814454, 0, 0 ], [ 2.33907227, 4.05139202, 0 ], [ 2.33907227, 1.35046401, 3.81968902 ] ]

agm001312586

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

[ "Sc", "Ru", "Co", "Sm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.5979955, 0, 0 ], [ 0, 3.5979955, 0 ], [ 0, 0, 3.5979955 ] ]

-28.34464

[ 0, 0, -0.001, 0 ]

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

-0.000409

3.34393

pbe

true

ef9886afb3f3a55499246e4d0cc07e53_216_Sm1Sc1Co1Ru1

[ "Au", "Br" ]

6

A5B

AuBr5

Au1 Br5

2

[ 1, 1, 1 ]

3

[ [ 3.65775716, -6.33542124, 0 ], [ 3.65775716, 6.33542124, 0 ], [ 0, 0, 3.79183834 ] ]

agm005468894

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

[ "Au", "Br", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 0.67255867, 0, 0 ], [ 0, 0.67255867, 0 ], [ 0, 0, 0.46150327 ] ]

-9.318921

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

[ [ 0, 0, 0 ], [ 0.00220135, -0.00381285, 0 ], [ -0.0044027, 0, 0 ], [ 0.00220135, 0.00381285, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.002348

8.973313

pbe

true

c1045a392b1e8d668a63a1a1d03b27de_189_Au1Br5

[ "Cu", "In", "Ni", "Th" ]

18

A12B3C2D

Cu3InNi12Th2

Th2 In1 Cu3 Ni12

4

[ 1, 1, 1 ]

3

[ [ 8.70114995, 1.42403169, 1.01005196 ], [ 5.53534437, 6.86278656, 1.01005196 ], [ 5.53534437, 3.22202866, 6.1430103 ] ]

agm004500133

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

[ "Th", "Th", "In", "Cu", "Cu", "Cu", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.05555555555555555, 0.6666666666666666, 0.1111111111111111 ]

[ [ 7.312997, 6.1604443, 4.369544 ], [ 6.1604443, 0.3154348, 2.5434363 ], [ 4.369544, 2.5434363, -1.466419 ] ]

-96.816827

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

[ [ -0.00108897, -0.00063387, -0.0004496 ], [ 0.00108897, 0.00063387, 0.0004496 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0012198, -0.00071002, -0.00196992 ], [ 0.00723609, 0.004212, -0.0011414 ], [ 0.00384766, 0.00613644, 0.00435252 ], [ -0.00242313, -0.0000266, -0.00001887 ], [ 0.00723609, 0.00031522, 0.00435252 ], [ -0.0012198, -0.00209389, -0.00001887 ], [ 0.0012198, 0.00071002, 0.00196992 ], [ -0.00723609, -0.004212, 0.0011414 ], [ -0.00384766, -0.00613644, -0.00435252 ], [ 0.00242313, 0.0000266, 0.00001887 ], [ -0.00723609, -0.00031522, -0.00435252 ], [ 0.0012198, 0.00209389, 0.00001887 ] ]

0

18.235971

pbe

true

8db41e907cc2994b5ecba095dfb5a596_166_Th2In1Cu3Ni12

[ "I", "Te" ]

13

A10B3

I10Te3

Te3 I10

2

[ 1, 1, 1 ]

3

[ [ 12.46817207, 0, 0 ], [ -6.23408604, 10.79775375, 0 ], [ 0, 0, 19.12714251 ] ]

agm2000114542

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

[ "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.7692307692307693, 0.23076923076923078 ]

[ [ 0.08812099, 0, 0 ], [ 0, 0.08812099, 0 ], [ 0, 0, -0.01211207 ] ]

-24.22806

[ 0.114, 0.114, 0.114, 0.114, 0.114, 0.114, 0.002, 0.002, 0.002, 0.014, 0.276, 0.276, 0.002 ]

[ [ -0.00637046, -0.00363102, -0.00072127 ], [ 0.00632978, -0.00370147, -0.00072127 ], [ 0.00004068, 0.00733249, -0.00072127 ], [ 0.00004068, -0.00733249, -0.00072127 ], [ -0.00637046, 0.00363102, -0.00072127 ], [ 0.00632978, 0.00370147, -0.00072127 ], [ 0.0065571, 0, 0.00191968 ], [ -0.00327855, 0.00567862, 0.00191968 ], [ -0.00327855, -0.00567862, 0.00191968 ], [ 0, 0, -0.00413736 ], [ 0, 0, 0.00501519 ], [ 0, 0, 0.00501519 ], [ 0, 0, -0.00732445 ] ]

2.085637

2.403465

pbe

true

711dfc20ca987919071d37a82123bfcb_157_Te3I10

[ "Mn", "Os", "P" ]

4

A2BC

Mn2OsP

Mn2 P1 Os1

3

[ 1, 1, 1 ]

3

[ [ 4.81685901, 0.01769216, -0.01750726 ], [ 4.00100055, 2.68224501, -0.01750726 ], [ 1.75811132, 0.53831546, 3.69974975 ] ]

agm003776637

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

[ "Mn", "Mn", "Os", "P" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 5.468088, -0.10609317, -0.02886369 ], [ -0.10609317, 5.782099, -0.00883776 ], [ -0.02886384, -0.00883781, 5.831339 ] ]

-35.39642

[ -0.001, 0.004, 0, 0 ]

[ [ 0.0007586, 0.00023228, -0.00088479 ], [ -0.00077308, -0.00023671, 0.0028661 ], [ 0.00183247, 0.00056108, 0.00131863 ], [ -0.00181799, -0.00055665, -0.00329994 ] ]

0.002922

3.207897

pbe

true

9ef14c674601d95f7dc2c7b18bd579eb_8_Mn2P1Os1

[ "Al", "Ge", "H", "La" ]

12

A2B2CD

Al2GeH2La

La2 Al4 Ge2 H4

4

[ 1, 1, 1 ]

3

[ [ 5.73972662, 0, 0 ], [ 0, 6.21837604, -0.67616172 ], [ 0, -2.89960073, 5.68037732 ] ]

agm004746240

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

[ "La", "La", "Al", "Al", "Al", "Al", "Ge", "Ge", "H", "H", "H", "H" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 3.150985, 0, 0 ], [ 0, 3.1214755, 0.0926438 ], [ 0, 0.09264388, 3.269094 ] ]

-50.459475

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

[ [ 0, 0.0021681, -0.00542963 ], [ 0, -0.0021681, 0.00542963 ], [ -0.0086056, -0.00441555, -0.00119786 ], [ 0.0086056, -0.00441555, -0.00119786 ], [ -0.0086056, 0.00441555, 0.00119786 ], [ 0.0086056, 0.00441555, 0.00119786 ], [ 0, 0.00399194, -0.00073571 ], [ 0, -0.00399194, 0.00073571 ], [ 0, 0.00604534, -0.00901028 ], [ 0, 0.00444301, -0.00597879 ], [ 0, -0.00604534, 0.00901028 ], [ 0, -0.00444301, 0.00597879 ] ]

-0.000001

3.123129

pbe

true

13841fa7dc61ffcc8412290ec49b0de2_11_La2Al4Ge2H4

[ "Al", "Mg", "Pt", "Tm" ]

4

ABCD

AlMgPtTm

Tm1 Mg1 Al1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 4.7661471, 0, 0 ], [ 2.38307355, 4.12760447, 0 ], [ 2.38307355, 1.37586816, 3.89154281 ] ]

agm001910126

[ [ 2.38307355, 1.3758681574999998, 0.9728857025 ], [ 7.14922065, 4.1276044725, 2.9186571074999996 ], [ 0, 0, 0 ], [ 4.7661471, 2.7517363149999996, 1.945771405 ] ]

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

[ "Mg", "Tm", "Al", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.0077236, 0, 0 ], [ 0, 2.0077236, 0 ], [ 0, 0, 2.0077236 ] ]

-18.56985

[ 0, 0, 0, 0 ]

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

-0.000002

1.285395

pbe

true

b7392a346a87f80cc56badb5db1f7600_216_Tm1Mg1Al1Pt1

[ "Ag", "Ba", "Os" ]

4

A2BC

Ag2BaOs

Ba1 Ag2 Os1

3

[ 1, 1, 1 ]

3

[ [ 4.46995296, 0, 0 ], [ 0, 4.46995296, 0 ], [ 0, 0, 4.46088519 ] ]

agm004361999

[ [ 0, 2.23497648, 2.230442595 ], [ 2.23497648, 0, 2.230442595 ], [ 0, 0, 0 ], [ 2.23497648, 2.23497648, 0 ] ]

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

[ "Os", "Ba", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.493772, 0, 0 ], [ 0, 3.493772, 0 ], [ 0, 0, 6.8085833 ] ]

-15.440004

[ 1.104, -0.009, -0.008, -0.008 ]

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

1.140672

3.035426

pbe

true

a4aad612abcd243b3af4ab65e578da55_123_Ba1Ag2Os1

[ "As", "Ce", "S", "Se" ]

16

A8B4C3D

As3Ce8SSe4

Ce8 As3 Se4 S1

4

[ 1, 1, 1 ]

3

[ [ 8.37751043, 0, 0 ], [ 0, 8.38737621, 0.00069352 ], [ -4.18875522, -4.18461332, 5.92707934 ] ]

agm004720254

[ [ -2.124259773313217, 2.050862243919804, 5.909728126446835 ], [ -2.4500953029732e-9, 4.172985626126516, 2.9048960905969854 ], [ -2.5140576107848234e-9, 0.027886270220013176, 2.980379818451238 ], [ 2.1242597633433595, 2.050862243919804, 5.909728126446835 ], [ 2.06449544665664, 2.151900646080196, 0.018044733553165198 ], [ 4.188755212514057, 4.174876619779985, 2.9473930415487617 ], [ 4.188755212450094, 0.029777263873483163, 3.0228767694030143 ], [ 6.313014983313216, 2.151900646080196, 0.018044733553165198 ], [ 4.188755215, 4.193688105, 0.00034676 ], [ 2.0943776049999996, 2.1013814449999995, 2.9638864299999996 ], [ -2.09437761, 2.1013814449999995, 2.9638864299999996 ], [ 4.188755215, 0, 0 ], [ 2.0943776049999996, -2.09230666, 2.96353967 ], [ 0, 0, 0 ], [ -2.09437761, -2.09230666, 2.96353967 ], [ 0, 4.193688105, 0.00034676 ] ]

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

[ "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "As", "As", "As", "Se", "Se", "Se", "Se", "S" ]

2023-11-16 06:57:59

[ 0.1875, 0.5, 0.0625, 0.25 ]

[ [ 2.2050884, 0, 0 ], [ 0, 2.2393773, 0.03504653 ], [ 0, 0.03504655, 2.1950037 ] ]

-106.865083

[ 0.747, 0.749, 0.676, 0.747, 0.747, 0.676, 0.749, 0.747, -0.025, -0.025, -0.025, -0.021, -0.02, -0.02, -0.02, -0.025 ]

[ [ 0.00098082, 0.00018023, -0.00118533 ], [ 0, -0.0001282, -0.00015817 ], [ 0, -0.00088693, -0.00283391 ], [ -0.00098082, 0.00018023, -0.00118533 ], [ 0.00098082, -0.00018023, 0.00118533 ], [ 0, 0.00088693, 0.00283391 ], [ 0, 0.0001282, 0.00015817 ], [ -0.00098082, -0.00018023, 0.00118533 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

6.806241

47.949368

pbe

true

8becea3a1989eca0e60f3fa48005e3aa_166_Ce8As3Se4S1

[ "Au", "Co", "La", "N" ]

5

A2BCD

AuCoLa2N

La2 Co1 Au1 N1

4

[ 1, 1, 1 ]

3

[ [ 5.30684429, 0, 0 ], [ 0, 5.30684429, 0 ], [ 0, 0, 3.63876963 ] ]

agm001611345

[ [ 0, 0, 1.819384815 ], [ 0, 0, 0 ], [ 2.653422145, 2.653422145, 1.819384815 ], [ 0, 2.653422145, 0 ], [ 2.653422145, 0, 0 ] ]

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

[ "Co", "N", "Au", "La", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.4006682, 0, 0 ], [ 0, 0.4006682, 0 ], [ 0, 0, 0.20334662 ] ]

-32.595493

[ 0.173, 0.015, 0.002, 0.001, 0.001 ]

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

0.193543

4.559387

pbe

true

82f3936c197409a4942f1b48b3eddc0c_123_La2Co1Au1N1

[ "Ag", "O", "Te" ]

10

A3BC

AgO3Te

Ag2 Te2 O6

3

[ 1, 1, 1 ]

3

[ [ 5.67530538, 7.9e-7, 0 ], [ 2.837652, 4.91495903, 0 ], [ 2.83765246, 1.63831994, 5.47924121 ] ]

agm003709176

[ [ 5.67530492, 3.27663988, 4.93605898872037 ], [ 5.67530492, 3.27663988, 0.5431822212796297 ], [ 2.83765246, 1.63831994, 2.821403978470108 ], [ 8.51295738, 4.914959820000001, 2.6578372315298915 ], [ 3.480878332564296, 3.367499236482119, 3.8547063533034858 ], [ 6.693831761870951, 1.33078102974141, 3.8547063533034858 ], [ 4.4994050893056725, 1.4216403370739306, 1.624534856696514 ], [ 4.65677807812905, 5.22249873025859, 1.624534856696514 ], [ 7.869731507435705, 3.1857805235178818, 1.624534856696514 ], [ 6.851204750694327, 5.13163942292607, 3.8547063533034858 ] ]

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

[ "Ag", "Ag", "Te", "Te", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.62742776, 0.00000108, 0 ], [ -0.00000108, 0.62742776, 0 ], [ 0, 0, 0.8238808 ] ]

-47.722506

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

[ [ 0, 0, 0.00359319 ], [ 0, 0, -0.00359319 ], [ 0, 0, 0.00407092 ], [ 0, 0, -0.00407092 ], [ -0.00054758, -0.00000668, -0.00103067 ], [ 0.00027957, -0.00047088, -0.00103067 ], [ -0.00026801, -0.00047756, 0.00103067 ], [ -0.00027957, 0.00047088, 0.00103067 ], [ 0.00054758, 0.00000668, 0.00103067 ], [ 0.00026801, 0.00047756, -0.00103067 ] ]

0

1.402892

pbe

true

3b320f6ef4f7367884b9726d0dd69a2e_148_Ag2Te2O6

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

12

ABC

BBeP

Be4 B4 P4

3

[ 1, 1, 1 ]

3

[ [ 4.11005196, 0, -0.00727952 ], [ 0, 3.08730508, 0 ], [ -0.86335597, 0, 13.56984688 ] ]

agm002035948

[ [ 2.9449438717866956, 0, 1.6457955536290927 ], [ 0.30175211821330444, 0, 11.916771806370907 ], [ 2.5132658867866957, 1.54365254, 8.430718993629092 ], [ 0.7334301032133044, 1.54365254, 5.131848366370907 ], [ 3.271422964065463, 0, 7.483391577630926 ], [ -0.024726974065463005, 0, 6.079175782369074 ], [ 3.703100949065463, 1.54365254, 0.6984681376309264 ], [ -0.45640495906546297, 1.54365254, 12.864099222369074 ], [ 1.040845599092903, 0, 0.6173793859640112 ], [ 2.205850390907097, 0, 12.945187974035989 ], [ 0.6091676140929031, 1.54365254, 7.402302825964011 ], [ 2.6375283759070967, 1.54365254, 6.160264534035989 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -0.80053025, 0, -0.24993621 ], [ 0, -0.2828234, 0 ], [ -0.24993606, 0, -0.2431159 ] ]

-62.892963

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

[ [ -0.00075742, 0, 0.00034653 ], [ 0.00075742, 0, -0.00034653 ], [ -0.00075742, 0, 0.00034653 ], [ 0.00075742, 0, -0.00034653 ], [ 0.00220397, 0, -0.0038105 ], [ -0.00220397, 0, 0.0038105 ], [ 0.00220397, 0, -0.0038105 ], [ -0.00220397, 0, 0.0038105 ], [ -0.00811134, 0, -0.0000314 ], [ 0.00811134, 0, 0.0000314 ], [ -0.00811134, 0, -0.0000314 ], [ 0.00811134, 0, 0.0000314 ] ]

-0.000001

0.288771

pbe

true

b6fcabddbdcd44cfdb9f5cb7a1f17709_12_Be4B4P4

[ "C", "In", "K", "Mo" ]

5

A2BCD

CInK2Mo

K2 In1 Mo1 C1

4

[ 1, 1, 1 ]

3

[ [ 6.78759595, 0, 0 ], [ 0, 3.94557342, 0 ], [ 0, 0, 6.78759595 ] ]

agm001432860

[ [ 0, 1.97278671, 0 ], [ 0, 0, 0 ], [ 0, 0, 3.393797975 ], [ 3.393797975, 0, 0 ], [ 3.393797975, 1.97278671, 3.393797975 ] ]

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

[ "C", "Mo", "K", "K", "In" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.37396654, 0, 0 ], [ 0, 0.7748777, 0 ], [ 0, 0, -0.37396654 ] ]

-19.385816

[ -0.177, 2.352, 0.012, 0.016, -0.116 ]

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

2.35063

3.209612

pbe

true

6d749d43361eaa6858812365f50bb2ea_123_K2In1Mo1C1

[ "Eu", "Li", "Si" ]

4

A2BC

Eu2LiSi

Li1 Eu2 Si1

3

[ 1, 1, 1 ]

3

[ [ 3.7657028, 0, 0 ], [ 0, 3.7657028, 0 ], [ 0, 0, 7.87834095 ] ]

agm001120482

[ [ 0, 0, 6.234663139315944 ], [ 0, 0, 1.6436778106840562 ], [ 1.8828514, 1.8828514, 0 ], [ 1.8828514, 1.8828514, 3.939170475 ] ]

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

[ "Eu", "Eu", "Si", "Li" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.1672843, 0, 0 ], [ 0, 1.1672843, 0 ], [ 0, 0, 1.1237444 ] ]

-28.755306

[ 6.816, 6.816, -0.067, 0.012 ]

[ [ 0, 0, 0.01121629 ], [ 0, 0, -0.01121629 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

13.946669

9.672337

pbe

true

0a42422cb8ff24fa9ed83012505e0e53_123_Li1Eu2Si1

[ "Ba", "S", "Zr" ]

4

A2BC

BaSZr2

Ba1 Zr2 S1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.56257406, 3.56257406 ], [ 3.56257406, 0, 3.56257406 ], [ 3.56257406, 3.56257406, 0 ] ]

agm002731969

[ [ 0, 0, 0 ], [ 3.56257406, 3.56257406, 3.56257406 ], [ 1.78128703, 1.78128703, 1.78128703 ], [ 5.343861090000001, 5.343861090000001, 5.343861090000001 ] ]

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

[ "S", "Ba", "Zr", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.44824627, 0, 0 ], [ 0, 0.44824627, 0 ], [ 0, 0, 0.44824627 ] ]

-21.115452

[ 0.005, 0.39, 0.538, 0.538 ]

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

2.235087

4.871257

pbe

true

71cf53a88351a3ebb39712f24a5c3544_225_Ba1Zr2S1

[ "Ge", "H", "Pr", "Tb" ]

8

ABCD

GeHPrTb

Tb2 Pr2 Ge2 H2

4

[ 1, 1, 1 ]

3

[ [ 4.4197445, 0, 0 ], [ 0, 4.4197445, 0 ], [ 0, 0, 8.61351501 ] ]

agm005202283

[ [ 0, 0, 4.306757505 ], [ 2.20987225, 2.20987225, 4.306757505 ], [ 0, 2.20987225, 7.531006773684995 ], [ 2.20987225, 0, 1.0825082363150056 ], [ 2.20987225, 0, 6.333937151169137 ], [ 0, 2.20987225, 2.279577858830863 ], [ 2.20987225, 2.20987225, 0 ], [ 0, 0, 0 ] ]

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

[ "Tb", "Tb", "Pr", "Pr", "Ge", "Ge", "H", "H" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.7936257, 0, 0 ], [ 0, 1.7936257, 0 ], [ 0, 0, 2.5584216 ] ]

-39.659357

[ 0.242, 0.242, 0.064, 0.064, 0.003, 0.003, -0.002, -0.002 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00151413 ], [ 0, 0, 0.00151413 ], [ 0, 0, 0.00221778 ], [ 0, 0, -0.00221778 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.994459

5.620082

pbe

true

a3655f12c3f474e7d8ded707a1c7ed29_129_Tb2Pr2Ge2H2

[ "Mg", "O", "Pd", "Rh" ]

10

A6B2CD

Mg2O6PdRh

Mg2 Pd1 Rh1 O6

4

[ 1, 1, 1 ]

3

[ [ 4.35882502, 0, 0 ], [ 0, 5.49551668, 0 ], [ 0, 0, 5.49551668 ] ]

agm004986528

[ [ 4.004338911305728, 2.74775834, 0 ], [ 4.004338911305728, 0, 2.74775834 ], [ 2.776486366299109, 2.74775834, 2.74775834 ], [ 2.670658366462029, 0, 0 ], [ 3.255389773834506, 1.3307096333167612, 1.3307096333167612 ], [ 3.255389773834506, 1.3307096333167612, 4.164807046683238 ], [ 0.7610570380235285, 2.74775834, 2.74775834 ], [ 0.8618601843775529, 0, 0 ], [ 3.255389773834506, 4.164807046683238, 4.164807046683238 ], [ 3.255389773834506, 4.164807046683238, 1.3307096333167612 ] ]

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

[ "Mg", "Mg", "Pd", "Rh", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.1, 0.1 ]

[ [ 0.90421736, 0, 0 ], [ 0, 1.1612288, 0 ], [ 0, 0, 1.1612288 ] ]

-55.627585

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

[ [ -0.00914367, 0, 0 ], [ -0.00914367, 0, 0 ], [ -0.0008498, 0, 0 ], [ 0.00289319, 0, 0 ], [ 0.00203647, 0.00255752, 0.00255752 ], [ 0.00203647, 0.00255752, -0.00255752 ], [ 0.00476865, 0, 0 ], [ 0.00332942, 0, 0 ], [ 0.00203647, -0.00255752, -0.00255752 ], [ 0.00203647, -0.00255752, 0.00255752 ] ]

0

2.079537

pbe

true

7d07b32d444e93b064ffc320681a2771_99_Mg2Pd1Rh1O6

[ "Ho", "Nd", "Pd" ]

20

A3BC

Ho3NdPd

Nd4 Ho12 Pd4

3

[ 1, 1, 1 ]

3

[ [ 5.99657163, -0.09063172, 1.18584344 ], [ 1.55856949, 9.6400647, 0.59814159 ], [ -0.39752666, 0.25197366, 9.77221652 ] ]

agm005878281

[ [ 2.9202730133210077, 8.957779966300237, 1.5391920366576546 ], [ 4.237341446678992, 0.8436266736997632, 10.017009513342346 ], [ 1.4957997651666715, 2.1211607450429266, 8.21995990911033 ], [ 5.661814694833329, 7.680245894957074, 3.3362416408896713 ], [ 5.1264197469810435, 7.267880217609731, 9.608454145441094 ], [ 4.809812769104338, 1.4339367634038456, 3.570909115567473 ], [ 2.031194713018957, 2.533526422390268, 1.9477474045589072 ], [ 2.347801690895662, 8.367469876596154, 7.985292434432528 ], [ 4.881118349816202, 4.163110078260191, 10.903993631205134 ], [ 4.133007722185532, 0.11314773705084101, 6.600041303769586 ], [ 2.276496110183799, 5.638296561739809, 0.6522079187948672 ], [ 3.0246067378144685, 9.688258902949158, 4.956160246230414 ], [ 3.5810311092665605, 4.921613986578939, 7.556029755802221 ], [ 6.21702250092936, 3.117026929036293, 6.2713914426320345 ], [ 3.5765833507334395, 4.879792653421061, 4.000171794197779 ], [ 0.9405919590706403, 6.684379710963706, 5.284810107367966 ], [ 0.5983514836808526, 5.021363202827082, 7.545642915488788 ], [ 3.0964515654161695, 2.595914397571534, 5.596258156476654 ], [ 6.559262976319148, 4.780043437172918, 4.010558634511213 ], [ 4.06116289458383, 7.205492242428466, 5.959943393523346 ] ]

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

[ "Nd", "Nd", "Nd", "Nd", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 1.0356025, -0.04053151, -0.03727787 ], [ -0.04053166, 1.0211594, -0.00326942 ], [ -0.03727802, -0.00326939, 1.0046147 ] ]

-101.205964

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

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0.000061

21.395597

pbe

true

7413d096b739a2762aa1d16ed8187151_15_Nd4Ho12Pd4

[ "B", "Os", "Sr" ]

6

A4BC

B4OsSr

B4 Os1 Sr1

3

[ 1, 1, 1 ]

3

[ [ 3.142478275, 0, 0 ], [ -1.571239138, 2.721466017, 0 ], [ 0, 0, 7.56106782 ] ]

oqmd-8043524

[ [ 1.5712399999999995, 0.90716, 1.5683 ], [ -2.976805842094263e-16, 1.81431, 1.5683 ], [ 1.5712399999999995, 0.90716, 5.992769999999999 ], [ -2.976805842094263e-16, 1.81431, 5.992769999999999 ], [ 0, 0, 0 ], [ 0, 0, 3.7805300000000006 ] ]

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

[ "B", "B", "B", "B", "Os", "Sr" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 9.31526969, 0, 0 ], [ 0, 9.31526969, 0 ], [ 0, 0, 9.49591812 ] ]

-38.4094

[ 0, 0, 0, 0, 0.004, -0.001 ]

[ [ 0, 0, 0.020124 ], [ 0, 0, 0.020124 ], [ 0, 0, -0.020124 ], [ 0, 0, -0.020124 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.0047

null

pbe

true

b1e2d7e5d596c6d2bf1bf19eb9d1d94b_191_Sr1B4Os1

[ "Li", "P", "Sc" ]

10

A3BC

Li3PSc

Li6 Sc2 P2

3

[ 1, 1, 1 ]

3

[ [ 2.41232535, -4.17827007, 0 ], [ 2.41232535, 4.17827007, 0 ], [ 0, 0, 8.59232181 ] ]

agm005507875

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Sc", "Sc", "P", "P" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.9724571, 0, 0 ], [ 0, 0.9724571, 0 ], [ 0, 0, 1.4563707 ] ]

-38.174689

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

[ [ -0.00074414, 0.00090331, 0 ], [ -0.00041022, -0.0010961, 0 ], [ 0.00115436, 0.00019279, 0 ], [ 0.00041022, -0.0010961, 0 ], [ -0.00115436, 0.00019279, 0 ], [ 0.00074414, 0.00090331, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.002746

6.11413

pbe

true

211048331464f3d09def5b0c408b2f20_188_Li6Sc2P2

[ "Cd", "Cu", "Er" ]

10

A3BC

CdCuEr3

Er6 Cd2 Cu2

3

[ 1, 1, 1 ]

3

[ [ 3.64327828, -0.00050943, -0.00076976 ], [ 0.00132563, 9.08285375, 0.33635668 ], [ 0.0022815, 3.47301835, 8.40205473 ] ]

agm003722503

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

[ "Er", "Er", "Er", "Er", "Er", "Er", "Cd", "Cd", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ -0.7249114, 0.00294978, -0.00092703 ], [ 0.0029498, -0.8625206, -0.04391446 ], [ -0.00092707, -0.04391442, -0.88772637 ] ]

-37.634325

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

[ [ 0.00121774, 0.00162003, -0.00232442 ], [ 0.0012135, -0.00324147, -0.0007484 ], [ 0.00142657, 0.00036234, -0.0026922 ], [ -0.00108107, 0.00238028, 0.0025227 ], [ 0.00137708, 0.00060549, 0.00353373 ], [ -0.00107594, -0.00171064, 0.00075953 ], [ 0.00139222, -0.00103919, -0.0000022 ], [ -0.00278378, 0.00053553, -0.00204812 ], [ -0.00100156, 0.00116259, 0.00039637 ], [ -0.00068477, -0.00067497, 0.00060303 ] ]

-0.000078

11.312891

pbe

true

4e3687b22834b1724341cf21bd1fd5f6_8_Er6Cd2Cu2

[ "Cd", "Hg", "In" ]

7

A3B3C

Cd3HgIn3

Cd3 In3 Hg1

3

[ 1, 1, 1 ]

3

[ [ 5.96579335, -0.09909782, -0.13447435 ], [ -1.459476, 5.78536433, -0.13447435 ], [ -1.459476, -1.84163006, 5.48606621 ] ]

agm003541586

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

[ "Cd", "Cd", "Cd", "In", "In", "In", "Hg" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ [ 5.822021, -0.12845162, -0.17430702 ], [ -0.12845162, 5.7617316, -0.21994814 ], [ -0.17430702, -0.21994814, 5.625351 ] ]

-10.7901

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

[ [ -0.00318027, 0.00108644, 0.00147428 ], [ 0.0017843, 0.00225151, -0.00228364 ], [ 0.0017843, -0.00284794, 0.00147428 ], [ -0.00076396, -0.000964, -0.00039478 ], [ -0.00076396, -0.00009161, -0.00103766 ], [ 0.00008536, -0.00076468, -0.00103766 ], [ 0.00105424, 0.00133028, 0.00180518 ] ]

0

3.402653

pbe

true

ace3895ecbadbeb12e06f321b6d48006_160_Cd3In3Hg1

[ "Pm", "Tl", "Y" ]

4

A2BC

PmTl2Y

Pm1 Y1 Tl2

3

[ 1, 1, 1 ]

3

[ [ 3.81599179, 0, 0 ], [ 1.9079959, 3.30474583, 0 ], [ 1.9079959, 1.10158195, 9.67360592 ] ]

agm001936310

[ [ 0, 0, 0 ], [ 5.723985765440616, 3.3047447224351787, 7.3030041452522 ], [ 1.907997824559385, 1.101583057564821, 2.3706017747478 ], [ 3.8159917949999995, 2.20316389, 4.83680296 ] ]

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

[ "Y", "Tl", "Tl", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.1629238, 0, 0 ], [ 0, 2.1629238, 0 ], [ 0, 0, 2.332868 ] ]

-17.061007

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00396313 ], [ 0, 0, -0.00396313 ], [ 0, 0, 0 ] ]

-0.000001

2.327395

pbe

true

afabad8a0e169bddcb96d28110b383b6_166_Pm1Y1Tl2

[ "As", "Ge", "La", "S" ]

12

A6B3C2D

As3GeLa6S2

La6 Ge1 As3 S2

4

[ 1, 1, 1 ]

3

[ [ 4.32543066, 0, 0 ], [ 0, 8.63513417, 0.31623495 ], [ -2.16271533, -2.48015946, 9.07556802 ] ]

agm004594981

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

[ "La", "La", "La", "La", "La", "La", "Ge", "As", "As", "As", "S", "S" ]

2023-11-16 06:57:59

[ 0.25, 0.08333333333333333, 0.5, 0.16666666666666666 ]

[ [ 0.33838493, 0, 0 ], [ 0, 0.35478556, -0.00871389 ], [ 0, -0.00871417, 0.41144192 ] ]

-76.351589

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

[ [ 0, -0.0018034, 0.00397881 ], [ 0, 0.00085631, 0.00013435 ], [ 0, 0.0018034, -0.00397881 ], [ 0, -0.0021247, 0.00097307 ], [ 0, 0.0021247, -0.00097307 ], [ 0, -0.00085631, -0.00013435 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00095295, -0.00131145 ], [ 0, 0.00095295, 0.00131145 ], [ 0, -0.00056682, -0.00264164 ], [ 0, 0.00056682, 0.00264164 ] ]

-0

3.11491

pbe

true

90cf5294c2c1407fdbff4b0bc9ef92bb_12_La6Ge1As3S2

[ "As", "Mn", "Tl", "Zn" ]

5

A2BCD

As2MnTlZn

Mn1 Tl1 Zn1 As2

4

[ 1, 1, 1 ]

3

[ [ 4.81846892, 0, 0 ], [ 0, 5.19696863, 0 ], [ 0, 0, 4.81846892 ] ]

agm001512060

[ [ 0, 0, 0 ], [ 0, 2.598484315, 0 ], [ 2.40923446, 2.598484315, 2.40923446 ], [ 0, 0, 2.40923446 ], [ 2.40923446, 0, 0 ] ]

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

[ "Zn", "Tl", "Mn", "As", "As" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 4.0232744, 0, 0 ], [ 0, 3.2522914, 0 ], [ 0, 0, 4.0232744 ] ]

-15.885232

[ -0.008, -0.007, 0.193, 0.001, 0.043 ]

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

0.296537

5.466144

pbe

true

36042029fc04935631fc63fab3c25390_123_Mn1Tl1Zn1As2

[ "C", "Cr", "Cu", "Pd" ]

5

A2BCD

CCrCuPd2

Cr1 Cu1 Pd2 C1

4

[ 1, 1, 1 ]

3

[ [ 4.70213073, 0, 0 ], [ 0, 3.59788655, 0 ], [ 0, 0, 4.70213073 ] ]

agm001545744

[ [ 0, 0, 0 ], [ 0, 1.798943275, 0 ], [ 2.351065365, 1.798943275, 2.351065365 ], [ 0, 0, 2.351065365 ], [ 2.351065365, 0, 0 ] ]

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

[ "Cr", "C", "Cu", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -1.0618864, 0, 0 ], [ 0, 1.1059756, 0 ], [ 0, 0, -1.0618864 ] ]

-27.127788

[ 0.857, -0.075, -0.003, -0.003, 0.01 ]

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

0.793145

4.353369

pbe

true

4040fd63dfab6eda05856ac4cf3cd7d8_123_Cr1Cu1Pd2C1

[ "C", "La", "Mg", "V" ]

5

A2BCD

CLa2MgV

La2 Mg1 V1 C1

4

[ 1, 1, 1 ]

3

[ [ 5.43679859, 0, 0 ], [ 0, 5.43679859, 0 ], [ 0, 0, 4.04307716 ] ]

agm001647197

[ [ 2.718399295, 2.718399295, 2.02153858 ], [ 0, 0, 2.02153858 ], [ 0, 0, 0 ], [ 0, 2.718399295, 0 ], [ 2.718399295, 0, 0 ] ]

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

[ "Mg", "V", "C", "La", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.1636444, 0, 0 ], [ 0, 0.1636444, 0 ], [ 0, 0, 0.19117478 ] ]

-29.908219

[ -0.013, 1.579, -0.109, 0.055, 0.055 ]

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

2.020112

4.592508

pbe

true

1dfc6869472c3f7d1529ee9986f6ee7d_123_La2Mg1V1C1

[ "Cr", "Li", "O", "P" ]

16

A8B4C3D

Cr3Li4O8P

Li4 Cr3 P1 O8

4

[ 1, 1, 1 ]

3

[ [ 5.93204834, 0, 0 ], [ 0, 5.83852436, -0.01675013 ], [ -2.96602417, -2.92481905, 4.16066995 ] ]

agm004713348

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

[ "Li", "Li", "Li", "Li", "Cr", "Cr", "Cr", "P", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1875, 0.25, 0.5, 0.0625 ]

[ [ 0.6890529, 0, 0 ], [ 0, 1.3547271, 0.43722808 ], [ 0, 0.43722808, 0.956064 ] ]

-103.617983

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pbe

true

bf7750f2aff29a64355d1bf18ead285b_12_Li4Cr3P1O8

[ "Cu", "P", "Pd", "Sr" ]

10

A4B3C2D

Cu3P4PdSr2

Sr2 Cu3 P4 Pd1

4

[ 1, 1, 1 ]

3

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[ "Sr", "Sr", "Cu", "Cu", "Cu", "P", "P", "P", "P", "Pd" ]

2023-11-16 06:57:59

[ 0.3, 0.4, 0.1, 0.2 ]

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4.578081

pbe

true

a56221478117106e17f77c30703069da_115_Sr2Cu3P4Pd1

[ "Er", "Np", "S", "Tl" ]

16

A8B4C3D

ErNp3S8Tl4

Er1 Np3 Tl4 S8

4

[ 1, 1, 1 ]

3

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[ "Er", "Np", "Np", "Np", "Tl", "Tl", "Tl", "Tl", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

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12.000322

26.86595

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true

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[ "Al", "As" ]

6

A5B

Al5As

Al5 As1

2

[ 1, 1, 1 ]

3

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[ "Al", "Al", "Al", "Al", "Al", "As" ]

2023-11-16 06:57:59

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[ "Ni", "Se", "Te" ]

5

A2B2C

NiSe2Te2

Ni1 Te2 Se2

3

[ 1, 1, 1 ]

3

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[ "Ni", "Te", "Te", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

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0

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pbe

true

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[ "Pb", "Se" ]

3

A2B

Pb2Se

Pb2 Se1

2

[ 1, 1, 1 ]

3

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agm004368224

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[ "Pb", "Pb", "Se" ]

2023-11-16 06:57:59

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0

1.369969

pbe

true

22f25edc8d7e37421b5598d2f1f8f456_123_Pb2Se1

[ "Al", "Ca", "Dy" ]

4

A2BC

Al2CaDy

Ca1 Dy1 Al2

3

[ 1, 1, 1 ]

3

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agm001086473

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[ "Ca", "Al", "Al", "Dy" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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pbe

true

42cb15fdbf26d1d2ed0acabb617023b5_225_Ca1Dy1Al2

[ "Au", "Na", "Rb" ]

80

A12B5C3

Au5Na3Rb12

Rb48 Na12 Au20

3

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

[ 0.25, 0.15, 0.6 ]

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-131.881236

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0.000425

74.22988

pbe

true

b20787ae50901a8a44619c68cb11867d_230_Rb48Na12Au20

[ "Cl", "H", "Nd", "S" ]

6

A2B2CD

ClH2Nd2S

Nd2 H2 S1 Cl1

4

[ 1, 1, 1 ]

3

[ [ 3.92962641, 0, 0 ], [ -1.96481321, 3.4031563, 0 ], [ 0, 0, 8.0769812 ] ]

agm004744394

[ [ -2.2981465534197093e-8, 2.268770878010521, 5.800157900279144 ], [ 1.9648132229814657, 1.134385421989479, 2.276823299720856 ], [ -2.2981465534197093e-8, 2.268770878010521, 1.964330954828756 ], [ 1.9648132229814657, 1.134385421989479, 6.112650245171245 ], [ 0, 0, 4.0384906 ], [ 0, 0, 0 ] ]

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

[ "Nd", "Nd", "H", "H", "S", "Cl" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

[ [ 2.2294235, 0, 0 ], [ 0, 2.2294235, 0 ], [ 0, 0, 2.5514593 ] ]

-30.312758

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

[ [ 0, 0, -0.00117372 ], [ 0, 0, 0.00117372 ], [ 0, 0, 0.00616618 ], [ 0, 0, -0.00616618 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000022

2.552755

pbe

true

7d79b7676aa3f10c08959c41e1549516_164_Nd2H2S1Cl1

[ "Er", "Eu", "Na", "Sn" ]

4

ABCD

ErEuNaSn

Na1 Eu1 Er1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 5.4593029, 0, 0 ], [ 2.72965145, 4.727895, 0 ], [ 2.72965145, 1.575965, 4.45750215 ] ]

agm001336491

[ [ 5.4593029, 3.15193, 2.228751075 ], [ 8.18895435, 4.727895, 3.3431266125 ], [ 2.72965145, 1.575965, 1.1143755375 ], [ 0, 0, 0 ] ]

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

[ "Eu", "Na", "Sn", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.4912336, 0, 0 ], [ 0, 2.4912336, 0 ], [ 0, 0, 2.4912336 ] ]

-21.296726

[ 6.928, 0.009, -0.043, 0.202 ]

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

7.554106

9.886742

pbe

true

2b69aee400bee8f4eb6d62fff941c1b1_216_Na1Eu1Er1Sn1

[ "Ag", "Ga", "Yb" ]

16

A2BC

AgGa2Yb

Yb4 Ga8 Ag4

3

[ 1, 1, 1 ]

3

[ [ 4.33775225, 0, 0 ], [ 0, 7.02923117, 0 ], [ 0, 0, 10.41749702 ] ]

agm003220441

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

[ "Yb", "Yb", "Yb", "Yb", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ag", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 6.8097343, 0, 0 ], [ 0, 6.809793, 0 ], [ 0, 0, 6.744121 ] ]

-49.180243

[ 0.207, 0.207, 0.207, 0.207, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002, 0.002 ]

[ [ 0, 0.00275287, -0.00085196 ], [ 0, -0.00275287, 0.00085196 ], [ 0, -0.00275287, -0.00085196 ], [ 0, 0.00275287, 0.00085196 ], [ 0, -0.00306722, 0.00099779 ], [ 0, 0.00306722, -0.00099779 ], [ 0, 0.00306722, 0.00099779 ], [ 0, -0.00306722, -0.00099779 ], [ 0, -0.0002264, -0.00128828 ], [ 0, 0.0002264, 0.00128828 ], [ 0, 0.0002264, -0.00128828 ], [ 0, -0.0002264, 0.00128828 ], [ 0, -0.00289629, -0.00085169 ], [ 0, 0.00289629, 0.00085169 ], [ 0, 0.00289629, -0.00085169 ], [ 0, -0.00289629, 0.00085169 ] ]

0.894244

56.891273

pbe

true

c5d378c79e6050254b7c480fedc0543d_62_Yb4Ga8Ag4

[ "Hg", "Na", "O", "Sr" ]

8

A4B2CD

HgNaO4Sr2

Na1 Sr2 Hg1 O4

4

[ 1, 1, 1 ]

3

[ [ 4.00094143, 0, 0 ], [ 0, 6.13809538, 0.63018281 ], [ 0, -1.684772, 5.62606508 ] ]

agm004812243

[ [ 2.000470715, 3.06904769, 0.315091405 ], [ 2.000470715, -0.842386, 2.81303254 ], [ 0, 2.2266616900000002, 3.128123945 ], [ 0, 0, 0 ], [ 2.000470715, 1.457765972234077, 1.9224433448474174 ], [ 2.000470715, 2.9955574077659235, 4.333804545152582 ], [ 0, -0.07795989633654214, 4.343329446846581 ], [ 0, 4.531283276336542, 1.9129184431534192 ] ]

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

[ "Na", "Sr", "Sr", "Hg", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.5, 0.25 ]

[ [ 1.3554522, 0, 0 ], [ 0, 0.73622376, -0.11369052 ], [ 0, -0.11369047, 0.9193003 ] ]

-38.116194

[ -0.002, -0.004, -0.004, 0.021, 0.398, 0.398, 0.022, 0.022 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00596986, 0.00345628 ], [ 0, -0.00596986, -0.00345628 ], [ 0, -0.0027455, -0.00160626 ], [ 0, 0.0027455, 0.00160626 ] ]

1.034441

2.762292

pbe

true

8fbd9503b64565fd5da68deb49bfc06f_10_Na1Sr2Hg1O4

[ "K", "Mn", "Te", "V" ]

5

A2BCD

KMn2TeV

K1 Mn2 V1 Te1

4

[ 1, 1, 1 ]

3

[ [ 5.00515338, 0, 0 ], [ 0, 5.00875747, 0 ], [ 0, 0, 5.00515338 ] ]

agm001600847

[ [ 0, 0, 0 ], [ 2.50257669, 2.504378735, 2.50257669 ], [ 0, 0, 2.50257669 ], [ 2.50257669, 0, 0 ], [ 0, 2.504378735, 0 ] ]

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

[ "K", "Te", "Mn", "Mn", "V" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.0540394, 0, 0 ], [ 0, 3.3298745, 0 ], [ 0, 0, 1.0540394 ] ]

-21.205138

[ 0.098, 0.018, 3.608, 4.044, 2.859 ]

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

11.724376

5.506532

pbe

true

30817fe0c1730a42744aa3c70c00877d_123_K1Mn2V1Te1

[ "As", "Ga", "Nd", "Rh" ]

15

A9B3C2D

As2GaNd3Rh9

Nd3 Ga1 As2 Rh9

4

[ 1, 1, 1 ]

3

[ [ 6.25953131, 0, 0 ], [ -3.12976566, 5.42091313, 0 ], [ 0, 0, 9.02438154 ] ]

agm004679013

[ [ -3.463099002451121e-8, 3.613942104736377, 6.308204413377196 ], [ 0, 0, 0 ], [ 3.1297656846309905, 1.8069710252636226, 2.716177126622803 ], [ 0, 0, 4.51219077 ], [ -3.463099002451121e-8, 3.613942104736377, 1.5637662210354497 ], [ 3.1297656846309905, 1.8069710252636226, 7.4606153189645505 ], [ 4.920867223484432, 0.7728780702578734, 6.48078388838988 ], [ 3.1297656514257337, 3.8751569894842532, 6.48078388838988 ], [ 1.3386640850898337, 0.7728780702578734, 6.48078388838988 ], [ 1.7911015649101658, 4.648035059742126, 2.5435976516101206 ], [ -1.4257341169979227e-9, 1.5457561405157467, 2.5435976516101206 ], [ -1.7911015734844322, 4.648035059742126, 2.5435976516101206 ], [ 3.129765655, 0, 0 ], [ -1.56488283, 2.710456565, 0 ], [ 1.564882825, 2.710456565, 0 ] ]

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

[ "Nd", "Nd", "Nd", "Ga", "As", "As", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.13333333333333333, 0.06666666666666667, 0.2, 0.6 ]

[ [ 7.8221307, 0, 0 ], [ 0, 7.8221307, 0 ], [ 0, 0, 7.657147 ] ]

-99.18332

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

[ [ 0, 0, 0.00213945 ], [ 0, 0, 0 ], [ 0, 0, -0.00213945 ], [ 0, 0, 0 ], [ 0, 0, 0.00138702 ], [ 0, 0, -0.00138702 ], [ 0.00703319, -0.00406061, -0.00716242 ], [ 0, 0.00812123, -0.00716242 ], [ -0.00703319, -0.00406061, -0.00716242 ], [ 0.00703319, 0.00406061, 0.00716242 ], [ 0, -0.00812123, 0.00716242 ], [ -0.00703319, 0.00406061, 0.00716242 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000005

9.946755

pbe

true

4bd130f599a1f7a51b97e07de1afc1b7_164_Nd3Ga1As2Rh9