LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Pt", "Re", "Si" ]

8

A2BC

PtRe2Si

Re4 Si2 Pt2

3

[ 1, 1, 1 ]

3

[ [ 5.35193442, -0.32194369, 0.04477704 ], [ -2.09465187, 5.03756962, -0.09290047 ], [ -0.87535262, -2.89832384, 4.46921125 ] ]

agm002023640

[ [ 0.23337191271749783, 3.906294153621364, 0.5733699602140803 ], [ 0.368813089207038, 2.116361106458159, 2.789084716447071 ], [ 3.9099123214894473, -0.5502935369496142, 2.8129895830629525 ], [ 2.961428195968511, 3.7876143410817145, 0.2282736038963397 ], [ 2.8374024690932, 2.093156259898903, 2.616875560981601 ], [ 1.1356762512800538, -0.2299924082982233, 2.5887030808159235 ], [ 4.0080908896183916, 1.2798918764038607, 0.7454965866357129 ], [ 1.3518124013607964, 1.4097216506736094, 0.14568316192838932 ] ]

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

[ "Re", "Re", "Re", "Re", "Si", "Si", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 12.731298, -0.03155574, 0.13322192 ], [ -0.03155598, 12.536956, -0.01663419 ], [ 0.1332223, -0.01663326, 12.879295 ] ]

-73.678722

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

[ [ 0.00659159, -0.00161453, 0.01077201 ], [ 0.00611518, -0.00295364, -0.01078855 ], [ 0.01057788, -0.00346351, 0.00167633 ], [ -0.00575869, 0.00101724, -0.01086311 ], [ -0.00435978, 0.00366504, 0.00694153 ], [ -0.00810213, 0.00100716, 0.01024587 ], [ -0.00221697, -0.00094188, 0.00284564 ], [ -0.0028471, 0.00328413, -0.01082973 ] ]

-0.000007

5.411651

pbe

true

f20608957e421af77d551c5961a55b76_1_Re4Si2Pt2

[ "Eu", "Pm", "Th" ]

4

A2BC

EuPm2Th

Pm2 Eu1 Th1

3

[ 1, 1, 1 ]

3

[ [ 3.66774229, 0, 0 ], [ 0, 3.66774229, 0 ], [ 0, 0, 10.565526 ] ]

agm001162854

[ [ 1.833871145, 1.833871145, 5.282763 ], [ 1.833871145, 1.833871145, 0 ], [ 0, 0, 8.16421533266934 ], [ 0, 0, 2.40131066733066 ] ]

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

[ "Eu", "Th", "Pm", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 1.0922476, 0, 0 ], [ 0, 1.0922476, 0 ], [ 0, 0, 1.3559011 ] ]

-27.032416

[ -6.997, 0.004, -0.076, -0.076 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00182555 ], [ 0, 0, -0.00182555 ] ]

-7.841265

5.090142

pbe

true

b342a5afd25c41f59b301551fa71a12c_123_Pm2Eu1Th1

[ "B", "Br", "Cl", "Na" ]

5

A2BCD

BBrCl2Na

Na1 B1 Br1 Cl2

4

[ 1, 1, 1 ]

3

[ [ 4.5183264, 0, 0 ], [ 0, 4.91564974, 0 ], [ 0, 0, 4.5183264 ] ]

agm001513342

[ [ 2.2591632, 2.45782487, 2.2591632 ], [ 0, 0, 0 ], [ 0, 2.45782487, 0 ], [ 0, 0, 2.2591632 ], [ 2.2591632, 0, 0 ] ]

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

[ "Na", "B", "Br", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -1.1016743, 0, 0 ], [ 0, 4.2311425, 0 ], [ 0, 0, -1.1016743 ] ]

-14.916819

[ 0, 0, 0, 0, 0 ]

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

0

0.891869

pbe

true

70435ee26aa9fd1f998d593858abdba4_123_Na1B1Br1Cl2

[ "Er", "Nd", "Th", "Tm" ]

8

A4B2CD

Er4Nd2ThTm

Nd2 Er4 Tm1 Th1

4

[ 1, 1, 1 ]

3

[ [ 5.83715755, 0.00000242, 0.00005562 ], [ 0.00007455, 5.65204737, 1.50084406 ], [ 0.0001451, 3.72690134, 8.75606173 ] ]

agm004866536

[ [ 0.00014509992945, 3.7269032651460297, 8.75605447478233 ], [ 2.91865132492945, 1.86345380514603, 4.378051419782331 ], [ 0.0002181810862515, 7.0369204122217734, 7.6790505069734145 ], [ 5.837153181650374, 2.342033605494852, 2.577900020144461 ], [ 2.9187190467120625, 5.167882568385613, 3.320580690226843 ], [ 2.9186523160598377, 4.211070486757997, 6.936373464499868 ], [ 0.00011274378442499999, 4.68945721377302, 5.128483292241235 ], [ 2.9187553128817254, 6.552932849617965, 9.506509443179606 ] ]

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

[ "Nd", "Nd", "Er", "Er", "Er", "Er", "Tm", "Th" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 0.3057135, 0.0071731, -0.00610383 ], [ 0.00717297, 0.30273378, -0.0142931 ], [ -0.00610386, -0.01429307, 0.3475927 ] ]

-38.740156

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00004825, 0.00135193, -0.00142654 ], [ 0.00004825, -0.00135193, 0.00142654 ], [ -0.00053927, 0.00067278, -0.00085698 ], [ 0.00053927, -0.00067278, 0.00085698 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000121

13.592223

pbe

true

db152e4485bccd7dd3427f81998e6abc_47_Nd2Er4Tm1Th1

[ "Gd", "O", "Tb" ]

5

A3BC

Gd3OTb

Tb1 Gd3 O1

3

[ 1, 1, 1 ]

3

[ [ 4.99574355, 0, 0 ], [ 0, 4.99574355, 0 ], [ 0, 0, 4.99574355 ] ]

agm001108589

[ [ 0, 2.497871775, 0 ], [ 0, 0, 2.497871775 ], [ 2.497871775, 0, 0 ], [ 2.497871775, 2.497871775, 2.497871775 ], [ 0, 0, 0 ] ]

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

[ "Gd", "Gd", "Gd", "Tb", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ -0.01645219, 0, 0 ], [ 0, -0.01645219, 0 ], [ 0, 0, -0.01645219 ] ]

-57.230163

[ 7.105, 7.105, 7.105, 0.072, -0.029 ]

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

21.944227

7.179358

pbe

true

e4b887199a78ade907f0e796a29e8c7f_221_Tb1Gd3O1

[ "S", "Sr", "Tm", "U" ]

20

A6B2CD

S6Sr2TmU

Sr4 Tm2 U2 S12

4

[ 1, 1, 1 ]

3

[ [ 6.93362573, 0, -0.00944402 ], [ 0, 7.38610527, 0 ], [ 0.0476974, 0, 10.08092366 ] ]

agm004970888

[ [ 0.1921432892840567, 6.8052432647208665, 2.5317530846763145 ], [ 3.682804854284057, 4.273914640279133, 7.567492904676315 ], [ 6.789179840715944, 0.5808620052791331, 7.539726555323685 ], [ 3.298518275715943, 3.112190629720867, 2.5039867353236853 ], [ 3.466812865, 0, -0.00472201 ], [ 0.0238487, 3.693052635, 5.04046183 ], [ 3.490661565, 0, 5.03573982 ], [ 0, 3.693052635, 0 ], [ 2.1116269736011266, 5.118923860219801, 0.562079979180624 ], [ 5.602288538601127, 5.960234044780199, 5.597819799180623 ], [ 4.869696156398874, 2.2671814097801994, 9.509399660819376 ], [ 1.3790345913988733, 1.4258712252198005, 4.4736598408193755 ], [ 2.1850369533136367, 5.17263096449692, 4.449112427310788 ], [ 5.675698518313637, 5.906526940503079, 9.484852247310787 ], [ 4.7962861766863645, 2.2134743055030794, 5.622367212689213 ], [ 1.3056246116863632, 1.4795783294969205, 0.586627392689212 ], [ 6.184448314468847, 3.935212596049588, 2.479299772343554 ], [ 2.741484149468847, 7.1439453089504115, 7.524483612343555 ], [ 0.7968748155311531, 3.4508926739504124, 7.592179867656445 ], [ 4.239838980531153, 0.24215996104958762, 2.5469960276564456 ] ]

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

[ "Sr", "Sr", "Sr", "Sr", "Tm", "Tm", "U", "U", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 0.11440378, 0, -0.01050702 ], [ 0, 0.06058854, 0 ], [ -0.01050711, 0, 0.07321634 ] ]

-124.818848

[ 0, 0, 0, 0, -0.024, -0.024, 1.202, 1.202, -0.028, -0.028, -0.028, -0.028, -0.026, -0.026, -0.026, -0.026, -0.028, -0.028, -0.028, -0.028 ]

[ [ 0.00014132, 0.00490633, -0.0009169 ], [ 0.00014132, -0.00490633, -0.0009169 ], [ -0.00014132, -0.00490633, 0.0009169 ], [ -0.00014132, 0.00490633, 0.0009169 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00108214, -0.0000979, 0.0021024 ], [ -0.00108214, 0.0000979, 0.0021024 ], [ 0.00108214, 0.0000979, -0.0021024 ], [ 0.00108214, -0.0000979, -0.0021024 ], [ 0.00081375, 0.00177526, -0.00225465 ], [ 0.00081375, -0.00177526, -0.00225465 ], [ -0.00081375, -0.00177526, 0.00225465 ], [ -0.00081375, 0.00177526, 0.00225465 ], [ -0.0020923, -0.00046128, -0.00079721 ], [ -0.0020923, 0.00046128, -0.00079721 ], [ 0.0020923, 0.00046128, 0.00079721 ], [ 0.0020923, -0.00046128, 0.00079721 ] ]

2.000006

0.751796

pbe

true

c43b4fd2b29d34c0875a9667b36c3098_14_Sr4Tm2U2S12

[ "B", "O", "Pr", "Pt" ]

20

A12B4C3D

B4O12PrPt3

Pr1 B4 Pt3 O12

4

[ 1, 1, 1 ]

3

[ [ 6.29523996, 0.08305107, 0.11538061 ], [ -1.4361918, 6.12978766, 0.11538061 ], [ -1.4361918, -1.8363325, 5.84940103 ] ]

agm004706905

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

[ "Pr", "B", "B", "B", "B", "Pt", "Pt", "Pt", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.05, 0.15 ]

[ [ 0.13127773, 0.32029292, 0.44497433 ], [ 0.32029292, 0.29030776, 0.56894964 ], [ 0.44497433, 0.56894964, 0.67120373 ] ]

-141.257699

[ 0.015, 0.013, 0.013, 0.013, 0.02, 0.563, 0.563, 0.563, 0.061, 0.052, 0.052, 0.052, 0.038, 0.038, 0.038, 0.038, 0.038, 0.038, 0.061, 0.061 ]

[ [ 0, 0, 0 ], [ 0.0009139, -0.00071476, 0 ], [ -0.0009139, -0.00022688, 0.0006778 ], [ 0, 0.00094164, -0.0006778 ], [ 0, 0, 0 ], [ 0.00150192, -0.00117465, 0 ], [ -0.00150192, -0.00037286, 0.0011139 ], [ 0, 0.00154751, -0.0011139 ], [ 0, 0.0040442, -0.00291102 ], [ 0.0015138, 0.00037581, -0.00112271 ], [ -0.0015138, 0.00118394, 0 ], [ 0, -0.00155975, 0.00112271 ], [ 0.00297743, 0.00005565, -0.00232843 ], [ -0.0028775, 0.00235345, -0.00068633 ], [ -0.00066338, -0.00312954, 0.00201388 ], [ -0.00297743, 0.00222568, 0.00068633 ], [ 0.00066338, -0.00290312, 0.00232843 ], [ 0.0028775, 0.00139788, -0.00201388 ], [ -0.00392506, -0.00097442, 0.00291102 ], [ 0.00392506, -0.00306978, 0 ] ]

2.434967

5.030376

pbe

true

d5cf3254e7cbd702802006e6b08be0e4_155_Pr1B4Pt3O12

[ "Cd", "H" ]

2

AB

CdH

Cd1 H1

2

[ 1, 1, 1 ]

3

[ [ 3.07284165, 0, 0 ], [ -1.53642082, 2.66115893, 0 ], [ 0, 0, 3.7519142 ] ]

agm002075611

[ [ 0, 0, 1.8759571 ], [ 0, 0, 0 ] ]

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

[ "Cd", "H" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 8.979657, 0, 0 ], [ 0, 8.979657, 0 ], [ 0, 0, 8.392919 ] ]

-3.60697

[ 0, 0 ]

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

0.000001

0.521781

pbe

true

22b4054a2405b5c163dcfd2277831470_191_Cd1H1

[ "F", "V" ]

32

AB

FV

V16 F16

2

[ 1, 1, 1 ]

3

[ [ 9.26420763, 0, 0 ], [ 0, 7.46427027, 0 ], [ 0, 0, 7.14400563 ] ]

agm004444605

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

[ "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 3.9994214, 0, 0 ], [ 0, 2.1301289, 0 ], [ 0, 0, 1.8338178 ] ]

-186.738648

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47.78594

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pbe

true

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[ "O", "Zr" ]

6

A2B

O2Zr

Zr2 O4

2

[ 1, 1, 1 ]

3

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agm1000010176

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

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

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-0.000041

0

pbe

true

8fd975c7b5f06ce39de09c54931435db_63_Zr2O4

[ "Er", "Fe", "Ru", "Zr" ]

4

ABCD

ErFeRuZr

Er1 Zr1 Fe1 Ru1

4

[ 1, 1, 1 ]

3

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agm001315064

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[ "Ru", "Fe", "Zr", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.9740274, 0, 0 ], [ 0, 2.9740274, 0 ], [ 0, 0, 2.9740274 ] ]

-31.871016

[ 0.034, 0.411, -0.086, -0.054 ]

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0.269907

3.900839

pbe

true

7ec58d27753b709b336ddcbe2cf38aab_216_Er1Zr1Fe1Ru1

[ "Co", "Pt", "Ru" ]

4

A2BC

Co2PtRu

Co2 Ru1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 4.2424221, 0, 0 ], [ 2.12121105, 3.67404531, 0 ], [ 2.12121105, 1.22468177, 3.46392314 ] ]

agm004026399

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

[ "Co", "Co", "Pt", "Ru" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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-28.289715

[ 1.93, 1.738, 0.205, 0.923 ]

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4.74867

7.279252

pbe

true

b33a611fa4b7bf423664e22eeee3e4e4_216_Co2Ru1Pt1

[ "B", "Cs", "Hf", "Ni" ]

5

A2BCD

B2CsHfNi

Cs1 Hf1 Ni1 B2

4

[ 1, 1, 1 ]

3

[ [ 4.57177258, 0, 0 ], [ 0, 4.65633895, 0 ], [ 0, 0, 4.57177258 ] ]

agm001531503

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[ "Cs", "Ni", "B", "B", "Hf" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

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-16.104427

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0.000003

3.743482

pbe

true

41ce5ceee5183a0a03593026490775e4_123_Cs1Hf1Ni1B2

[ "Be", "N", "O", "Sb" ]

5

A2BCD

BeN2OSb

Be1 Sb1 N2 O1

4

[ 1, 1, 1 ]

3

[ [ 3.66084515, 0, 0 ], [ 0, 3.66084515, 0 ], [ 0, 0, 3.52660084 ] ]

agm001725431

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

[ "Sb", "Be", "O", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.75868887, 0, 0 ], [ 0, 0.75868887, 0 ], [ 0, 0, 0.59552735 ] ]

-26.709051

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0

3.558531

pbe

true

c5cf070314089fe44ceef6fbcef96cbf_123_Be1Sb1N2O1

[ "Hf", "Mg", "Te" ]

10

A3BC

HfMgTe3

Hf2 Mg2 Te6

3

[ 1, 1, 1 ]

3

[ [ 15.15509211, 0, 0 ], [ 4e-8, 4.34836626, 0 ], [ 0, 0, 18.96132404 ] ]

agm2000089973

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

[ "Hf", "Hf", "Mg", "Mg", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.61285174, 0, 0 ], [ 0, 0.07660859, -0.00863265 ], [ 0, -0.00863264, -0.05530412 ] ]

-46.420361

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0

-0.089717

pbe

true

bcafbf25c5da5c469f466be594dbfa19_35_Hf2Mg2Te6

[ "In", "Te" ]

24

A2B

In2Te

In2 Te1

2

[ 1, 1, 1 ]

3

[ [ 12.079592703, 0, 0 ], [ 0, 15.793407382, 0 ], [ 0, 0, 4.189044458 ] ]

oqmd-9713717

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

[ "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 4.60322447, 0, 0 ], [ 0, 6.18883171, 0 ], [ 0, 0, 5.04517125 ] ]

-71.9473

[ 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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null

pbe

false

699a3d89834373bbfbca19040682c26e_58_In16Te8

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

3

ABC

NiPaV

Pa1 V1 Ni1

3

[ 1, 1, 1 ]

3

[ [ 3.51568513, 0, 0 ], [ 0, 3.51568513, 0 ], [ -1.75784256, -1.75784256, 4.03955801 ] ]

agm001835914

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -1.8034873, 0, 0 ], [ 0, -1.8034873, 0 ], [ 0, 0, -2.1266472 ] ]

-24.233438

[ 0, 0, 0 ]

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0.000079

4.179295

pbe

true

63a8430fc5499ea7dccc6cb0ab877b94_107_Pa1V1Ni1

[ "Ag", "Cl", "Cs", "Mg" ]

12

A6B3C2D

Ag2Cl6Cs3Mg

Cs3 Mg1 Ag2 Cl6

4

[ 1, 1, 1 ]

3

[ [ 7.5518354, 0, 0 ], [ -3.7759177, 6.5400813, 0 ], [ 0, 0, 8.66011543 ] ]

agm004666673

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

[ "Cs", "Cs", "Cs", "Mg", "Ag", "Ag", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]

[ [ 0.6906903, 0, 0 ], [ 0, 0.6906903, 0 ], [ 0, 0, 0.6330817 ] ]

-36.739713

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-0.000002

2.966734

pbe

true

faf15e3ef1660bf729a43e6ef0a98b3c_164_Cs3Mg1Ag2Cl6

[ "As", "Mo", "Re" ]

4

A2BC

AsMo2Re

Re1 Mo2 As1

3

[ 1, 1, 1 ]

3

[ [ 4.48945062, 0, 0 ], [ 0, 4.48945062, 0 ], [ 0, 0, 3.06677837 ] ]

agm004274792

[ [ 2.24472531, 0, 1.533389185 ], [ 0, 0, 0 ], [ 2.24472531, 2.24472531, 0 ], [ 0, 2.24472531, 1.533389185 ] ]

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

[ "Re", "Mo", "Mo", "As" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 11.800166, 0, 0 ], [ 0, 11.800166, 0 ], [ 0, 0, 11.409913 ] ]

-37.889794

[ 0, 0, 0, 0 ]

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

0.000004

3.820132

pbe

true

d47effee3d4e2f061b2f62dcfc2b9497_123_Re1Mo2As1

[ "B", "Li", "Zn" ]

4

A2BC

BLi2Zn

Li2 Zn1 B1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.81081874, 2.81081874 ], [ 2.81081874, 0, 2.81081874 ], [ 2.81081874, 2.81081874, 0 ] ]

agm002693876

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

[ "Zn", "B", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.37613648, 0, 0 ], [ 0, 0.37613648, 0 ], [ 0, 0, 0.37613648 ] ]

-10.263251

[ 0, 0, 0, 0 ]

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

0

1.221461

pbe

true

7b18ec6b488f348309beda5fa4623cfa_225_Li2Zn1B1

[ "Cl", "I", "Na" ]

12

A3B2C

Cl2INa3

Na6 I2 Cl4

3

[ 1, 1, 1 ]

3

[ [ 4.41634075, 0, 0 ], [ -2.20817038, 8.66772364, 0 ], [ 0, 0, 11.127216 ] ]

agm003420815

[ [ 2.2081703739683802, 1.7883588922359417, 0.15214264691232 ], [ 2.198298819814297e-8, 0.1711278212741204, 8.345412 ], [ 2.2081703739683802, 1.7883588922359417, 5.411465353087681 ], [ 2.208170348017012, 8.496595818725881, 2.781804 ], [ -3.968380314441194e-9, 6.8793647477640585, 10.97507335308768 ], [ -3.968380314441194e-9, 6.8793647477640585, 5.715750646912321 ], [ -3.464406480598567e-9, 6.0057034503694595, 2.781804 ], [ 2.2081703734644065, 2.662020189630541, 8.345412 ], [ 0, 0, 0 ], [ 0, 0, 5.563608 ], [ 2.2081703740739145, 1.6054111562656623, 2.781804 ], [ -4.073914187444408e-9, 7.062312483734337, 8.345412 ] ]

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

[ "Na", "Na", "Na", "Na", "Na", "Na", "I", "I", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

[ [ 0.30410329, 0, 0 ], [ 0, 0.7673194, 0 ], [ 0, 0, 0.3419055 ] ]

-36.483846

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

[ [ 0, -0.00167035, -0.00023026 ], [ 0, -0.00280422, 0 ], [ 0, -0.00167035, 0.00023026 ], [ 0, 0.00280422, 0 ], [ 0, 0.00167035, 0.00023026 ], [ 0, 0.00167035, -0.00023026 ], [ 0, 0.00270036, 0 ], [ 0, -0.00270036, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00171178, 0 ], [ 0, 0.00171178, 0 ] ]

0

pbe

true

0ece46c945c49183c0d5e7996478dfdd_63_Na6I2Cl4

[ "Cu", "Gd", "Pd", "Rh" ]

4

ABCD

CuGdPdRh

Gd1 Cu1 Pd1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 4.60728963, 0, 0 ], [ 2.30364482, 3.99002986, 0 ], [ 2.30364482, 1.33000995, 3.76183623 ] ]

agm001344401

[ [ 2.3036448175000004, 1.3300099525, 0.9404590575 ], [ 4.607289635000001, 2.660019905, 1.880918115 ], [ 6.9109344525, 3.9900298574999997, 2.8213771725 ], [ 0, 0, 0 ] ]

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

[ "Gd", "Rh", "Cu", "Pd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.6093756, 0, 0 ], [ 0, -1.6093756, 0 ], [ 0, 0, -1.6093756 ] ]

-32.586736

[ -6.991, 0.009, -0.008, -0.004 ]

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

-7.08801

0.671064

pbe

true

7db92c215c4873233fa02c40cfdbaf46_216_Gd1Cu1Pd1Rh1

[ "Cu", "Hg", "Zr" ]

6

ABC

CuHgZr

Zr2 Cu2 Hg2

3

[ 1, 1, 1 ]

3

[ [ 4.32453189, 0, 0 ], [ 0, 3.15550378, 0 ], [ 0, 1.57775189, 8.18800359 ] ]

agm001030579

[ [ 3.2433989175000004, 1.577751874222481, 0.6485313975062013 ], [ 1.0811329725, 3.155503795777519, 7.539472192493798 ], [ 3.2433989175000004, 1.577751905777519, 3.3354021766747923 ], [ 1.0811329725, 3.155503764222481, 4.852601413325206 ], [ 3.2433989175000004, 1.57775189, 6.562571391655242 ], [ 1.0811329725, 3.15550378, 1.625432198344757 ] ]

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

[ "Cu", "Cu", "Hg", "Hg", "Zr", "Zr" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -2.9125338, 0, 0 ], [ 0, -3.499932, 0 ], [ 0, 0, -2.8419027 ] ]

-26.688438

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

[ [ 0, 0, -0.0135421 ], [ 0, 0, 0.0135421 ], [ 0, 0, 0.00356564 ], [ 0, 0, -0.00356564 ], [ 0, 0, -0.00139814 ], [ 0, 0, 0.00139814 ] ]

-0.000002

2.444738

pbe

true

4550df4eb9cc36a032c707d9991debf9_63_Zr2Cu2Hg2

[ "Ga", "Ho", "Zn" ]

8

A5B2C

Ga5Ho2Zn

Ho2 Zn1 Ga5

3

[ 1, 1, 1 ]

3

[ [ 5.98627381, -0.01378502, -0.01964608 ], [ -2.95926596, 5.20369187, 0.01964608 ], [ -2.95926596, -1.7517142, 4.90002984 ] ]

agm003478904

[ [ -0.13092761704644007, 0.07636339973231485, 3.8070967761544403 ], [ -0.13092761704644026, 3.5540664347323156, 1.36690489615444 ], [ 1.3962268691591673, 2.6633551489144502, 3.795749986415793 ], [ -1.6057044276605401, 2.6811142499529743, 3.821059831771393 ], [ 2.86207171167908, 3.552991436981185, 1.353170556271008 ], [ 2.86207171167908, 0.06381385992532347, 3.801413751771393 ], [ 1.3435740410186992, 0.9494760669535343, 1.353170556271008 ], [ -1.6534420334120865, 0.9643683695766764, 1.3743947091685667 ] ]

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

[ "Ho", "Ho", "Zn", "Ga", "Ga", "Ga", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.625, 0.25, 0.125 ]

[ [ 3.4015188, -1.2430925, -1.7716258 ], [ -1.2430925, 1.9952275, 1.0332989 ], [ -1.7716258, 1.0332989, 2.7428277 ] ]

-29.462763

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

[ [ -0.00055065, 0.00032116, 0.00045772 ], [ -0.00055065, 0.00032116, 0.00045772 ], [ -0.00278533, 0.00162454, 0.00231525 ], [ 0.00032586, -0.00008201, -0.00011688 ], [ 0.00023182, -0.00002717, -0.0002685 ], [ 0.00023182, -0.00024325, -0.00011688 ], [ 0.00013778, -0.0001884, -0.0002685 ], [ 0.00295936, -0.00172604, -0.00245992 ] ]

0.000002

3.890028

pbe

true

647101b7ceef3ed50a44b0abe6adec1f_107_Ho2Zn1Ga5

[ "Ge", "N", "Pd", "Se" ]

5

A2BCD

GeN2PdSe

Ge1 Pd1 Se1 N2

4

[ 1, 1, 1 ]

3

[ [ 4.00789787, 0, 0 ], [ 0, 4.00789787, 0 ], [ 0, 0, 5.35196844 ] ]

agm001734066

[ [ 2.003948935, 2.003948935, 2.67598422 ], [ 0, 0, 2.67598422 ], [ 0, 0, 0 ], [ 0, 2.003948935, 0 ], [ 2.003948935, 0, 0 ] ]

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

[ "Ge", "Se", "Pd", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ -0.07984396, 0, 0 ], [ 0, -0.07984396, 0 ], [ 0, 0, 0.77222276 ] ]

-23.359737

[ -0.043, 0.101, 0.412, 0.951, 0.951 ]

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

3.142156

2.39359

pbe

true

aad5c463ac8e5c4fda917482b1fd4264_123_Ge1Pd1Se1N2

[ "O", "Rb", "Sc", "Y" ]

16

A4B2CD

O4Rb2ScY

Rb4 Y2 Sc2 O8

4

[ 1, 1, 1 ]

3

[ [ 7.13005305, 0.0098396, -0.12079515 ], [ 0.0048347, 7.13005924, -0.12079834 ], [ -3.59277758, -3.59528978, 5.16927521 ] ]

agm004868375

[ [ 3.5650368252421982, 0.004939512806767, -0.06038066872163251 ], [ 1.7686369889226237, -1.7927150775469602, 2.524226496909826 ], [ -1.7963877448610077, -1.7976248910377222, 2.5846377030084215 ], [ -0.025326549839269206, -0.02536747213109897, 5.048477238210234 ], [ 0.0024166811504461, 3.5650233930653332, -0.0603731589632576 ], [ 5.336078783055564, 1.7772206459530107, 2.4034023580431136 ], [ 1.7710290831193036, 1.7723092195987986, 2.4638586348021954 ], [ 3.537249009867329, -3.5854355462298932, 5.048462441800347 ], [ -2.166513217923365, 1.8222136122080461, 4.84489350996519 ], [ 3.4845755774777056, 0.35211547725296416, 2.6674253213677184 ], [ 0.05751547280408502, 3.192433764574701, 2.260251879626337 ], [ 5.70873341848714, 1.72238927204849, 0.08279705306501002 ], [ 2.089463982662247, 1.8212298846613835, 4.706810338407264 ], [ 3.493379738888981, 3.226154451925026, 2.684722629701128 ], [ 0.048706280968225636, 0.31850083816024566, 2.2429608361741593 ], [ 1.4526068401263115, 1.7233703677149703, 0.2208830992614721 ] ]

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

[ "Rb", "Rb", "Rb", "Rb", "Y", "Y", "Sc", "Sc", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 0.2863421, 0.00568505, 0.11043847 ], [ 0.00568505, 0.2863507, 0.11051652 ], [ 0.11043984, 0.11051789, 0.27380314 ] ]

-109.37731

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00456836, 0.00103113, -0.00154027 ], [ -0.00103434, 0.00456764, 0.00154027 ], [ 0.00103434, -0.00456764, -0.00154027 ], [ 0.00456836, -0.00103113, 0.00154027 ], [ -0.00013506, -0.00176143, -0.00130702 ], [ 0.00176133, 0.0001363, 0.00130702 ], [ -0.00176133, -0.0001363, -0.00130702 ], [ 0.00013506, 0.00176143, 0.00130702 ] ]

-0

0

pbe

true

7ddef569249b0e85c4718dbeb3cca4fd_74_Rb4Y2Sc2O8

[ "As", "Cr" ]

8

AB

AsCr

Cr4 As4

2

[ 1, 1, 1 ]

3

[ [ 7.54540286, 0, 0 ], [ 0, 6.1974076, 0 ], [ 0, 0, 15 ] ]

agm2000017995

[ [ 1.886350715, 0.558021211530132, 7.5 ], [ 5.659098096503417, 0.558685325728548, 7.5 ], [ 5.659006193496583, 3.6573891257285482, 7.5 ], [ 1.886350715, 3.6567250115301317, 7.5 ], [ 0, 5.206411075747924, 7.5 ], [ 3.77270143, 2.107707275747924, 7.5 ], [ 0, 2.107707275747924, 7.5 ], [ 3.77270143, 5.206411075747924, 7.5 ] ]

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

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

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.16502427, 0, 0 ], [ 0, 0.34426454, 0 ], [ 0, 0, -0.127716 ] ]

-53.441628

[ 3.046, 3.046, 3.046, 3.046, -0.232, -0.232, -0.232, -0.232 ]

[ [ 0, 0.0011036, 0 ], [ 0, -0.0011036, 0 ], [ 0, -0.0011036, 0 ], [ 0, 0.0011036, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

12.021448

4.419032

pbe

true

c6f3ade6ccefef09bdf6989e97abc383_47_Cr4As4

[ "Mo", "Np", "V" ]

4

A2BC

MoNpV2

Np1 V2 Mo1

3

[ 1, 1, 1 ]

3

[ [ 3.06096107, 0, 0 ], [ 0, 4.53806009, 0 ], [ 0, 0, 4.53806009 ] ]

agm001229786

[ [ 1.530480535, 2.269030045, 2.269030045 ], [ 1.530480535, 0, 0 ], [ 0, 0, 2.269030045 ], [ 0, 2.269030045, 0 ] ]

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

[ "Np", "Mo", "V", "V" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.7057476, 0, 0 ], [ 0, 4.343358, 0 ], [ 0, 0, 4.343358 ] ]

-40.848753

[ 2.631, -0.116, 0.038, 0.038 ]

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

2.665461

6.625386

pbe

true

60e659c904599d4e38d0fcbae6d29af1_123_Np1V2Mo1

[ "Ag", "Te", "Yb" ]

5

A3BC

AgTe3Yb

Yb1 Ag1 Te3

3

[ 1, 1, 1 ]

3

[ [ 8.35290614, 0, 0 ], [ -8e-8, 4.37406709, 0 ], [ 0, 0, 17.16034641 ] ]

agm2000069999

[ [ 4.176453136044719, 0.955971127267316, 9.061730964440558 ], [ 8.35290603901078, 0.954648846786009, 9.09107275435316 ], [ 1.8431578078325186, 3.142056155818849, 8.908668053412315 ], [ 6.5097482172334935, 3.1420560245968363, 8.90866788180885 ], [ 4.176453012501399, 3.143784218504096, 6.9307263709851155 ] ]

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

[ "Yb", "Ag", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.545734, -1e-8, 0 ], [ -1e-8, 0.49099275, 0.0128444 ], [ 0, 0.01284444, -0.15406446 ] ]

-15.371022

[ 0.216, 0.003, 0.005, 0.005, 0.015 ]

[ [ 0, 0.0003765, -0.00597545 ], [ 0, 0.00139627, -0.00373567 ], [ 0.00661783, 0.00030517, 0.00319805 ], [ -0.00661783, 0.00030517, 0.00319805 ], [ 0, -0.00238313, 0.00331501 ] ]

0.270157

15.499642

pbe

true

7faa4b00e2c87915bd318be619123030_25_Yb1Ag1Te3

[ "Be", "H", "V" ]

4

A2BC

Be2HV

Be2 V1 H1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.62215807, 2.62215807 ], [ 2.62215807, 0, 2.62215807 ], [ 2.62215807, 2.62215807, 0 ] ]

agm002683620

[ [ 1.311079035, 1.311079035, 1.311079035 ], [ 3.933237105, 3.933237105, 3.933237105 ], [ 2.62215807, 2.62215807, 2.62215807 ], [ 0, 0, 0 ] ]

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

[ "Be", "Be", "V", "H" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 7.415253, 0, 0 ], [ 0, 7.415253, 0 ], [ 0, 0, 7.415253 ] ]

-16.297951

[ 0, 0, 0, 0 ]

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

-0.000056

1.122128

pbe

true

6d8c0a9b3f197b71fde0f48278fc6f38_225_Be2V1H1

[ "Bi", "O", "S" ]

5

A2B2C

Bi2O2S

Bi2 O2 S1

3

[ 1, 1, 1 ]

3

[ [ 3.9740165, 0, 0 ], [ -1.98700825, 3.441599244, 0 ], [ 0, 0, 6.783069956 ] ]

oqmd-5669974

[ [ 1.9870099999999984, 1.1472000000000009, 1.8757000000000013 ], [ 6.743814081540521e-17, 2.2944000000000018, 4.907370000000003 ], [ 6.743814081540521e-17, 2.2944000000000018, 2.559829999999999 ], [ 1.9870099999999984, 1.1472000000000009, 4.223239999999999 ], [ 0, 0, 0 ] ]

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

[ "Bi", "Bi", "O", "O", "S" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 20.30432381, 0, 0 ], [ 0, 20.30432381, 0 ], [ 0, 0, 23.34919586 ] ]

-26.8816

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.032607 ], [ 0, 0, 0.032607 ], [ 0, 0, 0.002865 ], [ 0, 0, -0.002865 ], [ 0, 0, 0 ] ]

null

pbe

false

7709cea9f5acad61459924f41de99e59_164_Bi2S1O2

[ "S", "Ta", "V" ]

8

A6BC

S6TaV

Ta1 V1 S6

3

[ 1, 1, 1 ]

3

[ [ 5.96135895, 0.1122601, 0.59392558 ], [ 3.07830002, 5.19587146, 0.56741462 ], [ 3.48862118, 2.00837172, 5.71300743 ] ]

agm003766093

[ [ 6.264140075, 3.6582516400000005, 3.437173815 ], [ 0, 0, 0 ], [ 4.2403618538897785, 3.8622863403533656, 4.601949705569426 ], [ 7.2335381278448825, 2.4936144984475606, 5.417266883741448 ], [ 5.4600963158851865, 1.4818686416924425, 2.5202001149671767 ], [ 5.294742022155117, 4.82288878155244, 1.4570807462585527 ], [ 8.287918296110222, 3.4542169396466345, 2.2723979244305736 ], [ 7.068183834114814, 5.834634638307557, 4.354147515032824 ] ]

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

[ "Ta", "V", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.75, 0.125, 0.125 ]

[ [ 0.9384208, -0.14287262, 0.07019234 ], [ -0.14287277, 1.000806, 0.08011012 ], [ 0.07019234, 0.08011025, 0.8750213 ] ]

-49.68604

[ 0.114, 1.14, -0.028, -0.025, -0.025, -0.025, -0.028, -0.025 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00069851, -0.00063033, 0.00066423 ], [ -0.00026627, 0.00022222, -0.00012993 ], [ 0.00000226, 0.00019208, 0.00077939 ], [ 0.00026627, -0.00022222, 0.00012993 ], [ 0.00069851, 0.00063033, -0.00066423 ], [ -0.00000226, -0.00019208, -0.00077939 ] ]

1.265597

4.08947

pbe

true

1a17962e7726c812a9d605f227d6d52f_2_Ta1V1S6

[ "Ca", "Sn", "Sr" ]

12

A9B2C

CaSn9Sr2

Sr2 Ca1 Sn9

3

[ 1, 1, 1 ]

3

[ [ 4.83291035, 0, 0 ], [ 0, 4.83291035, 0 ], [ 0, 0, 14.46478752 ] ]

agm005857670

[ [ 0, 0, 4.787593271112902 ], [ 0, 0, 9.677194248887098 ], [ 0, 0, 0 ], [ 2.416455175, 2.416455175, 0 ], [ 2.416455175, 2.416455175, 4.796147601804355 ], [ 2.416455175, 2.416455175, 9.668639918195645 ], [ 2.416455175, 0, 2.3393471251906655 ], [ 2.416455175, 0, 7.23239376 ], [ 2.416455175, 0, 12.125440394809335 ], [ 0, 2.416455175, 2.3393471251906655 ], [ 0, 2.416455175, 7.23239376 ], [ 0, 2.416455175, 12.125440394809335 ] ]

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

[ "Sr", "Sr", "Ca", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.75, 0.16666666666666666 ]

[ [ 3.60022, 0, 0 ], [ 0, 3.60022, 0 ], [ 0, 0, 3.6750474 ] ]

-46.058316

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

[ [ 0, 0, 0.0029289 ], [ 0, 0, -0.0029289 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0018086 ], [ 0, 0, 0.0018086 ], [ 0, 0, -0.00905977 ], [ 0, 0, 0 ], [ 0, 0, 0.00905977 ], [ 0, 0, -0.00905977 ], [ 0, 0, 0 ], [ 0, 0, 0.00905977 ] ]

-0.000002

4.63769

pbe

true

eac32a7d3c3d6a3851d6227782946593_123_Sr2Ca1Sn9

[ "Co", "Nb", "Os" ]

8

A2BC

CoNbOs2

Nb2 Co2 Os4

3

[ 1, 1, 1 ]

3

[ [ 3.84254523, 0, 0 ], [ 0, 3.84254523, 0 ], [ 1.92127262, 1.92127262, 8.69344903 ] ]

agm002818543

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

[ "Co", "Co", "Nb", "Nb", "Os", "Os", "Os", "Os" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 5.925678, 0, 0 ], [ 0, 5.925678, 0 ], [ 0, 0, 7.429088 ] ]

-74.893823

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.01443839, 0, 0 ], [ 0.01443839, 0, 0 ], [ 0, 0.01443839, 0 ], [ 0, -0.01443839, 0 ] ]

0

7.189034

pbe

true

7c13a498067ea0830001da4432640fca_122_Nb2Co2Os4

[ "As", "Li", "O", "Se" ]

5

A2BCD

AsLiOSe2

Li1 As1 Se2 O1

4

[ 1, 1, 1 ]

3

[ [ 4.6388058, 0, 0 ], [ 0, 4.6388058, 0 ], [ 0, 0, 4.25651526 ] ]

agm001788133

[ [ 0, 0, 2.12825763 ], [ 0, 0, 0 ], [ 0, 2.3194029, 0 ], [ 2.3194029, 0, 0 ], [ 2.3194029, 2.3194029, 2.12825763 ] ]

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

[ "As", "O", "Se", "Se", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.60008943, 0, 0 ], [ 0, 0.60008943, 0 ], [ 0, 0, 0.5733231 ] ]

-18.06736

[ 0.063, 0.016, 0.013, 0.013, 0 ]

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

0.18833

4.422249

pbe

true

38c862cae8db00ae98bb4e12cc17a560_123_Li1As1Se2O1

[ "Au", "Se", "V" ]

8

A4B3C

Au3Se4V

V1 Au3 Se4

3

[ 1, 1, 1 ]

3

[ [ 6.0774264, 0.00117341, 0.00125935 ], [ -0.00085441, 6.07739724, 0.00116684 ], [ -0.00076881, -0.00086152, 6.07742298 ] ]

agm002323307

[ [ -0.0004227255282172, 3.0388221738459156, 0.0005870303333344 ], [ 6.0761821699794, 6.0781370860644754, 3.0411890933408428 ], [ 3.037137749539476, 6.077118119675876, 6.079216647681234 ], [ 1.40958949787995, 1.4100276676416428, 1.4105270742553175 ], [ 4.666583902079742, 4.668105251903131, 1.411776505563835 ], [ 1.4086684730603953, 4.667017080847446, 4.668604039931084 ], [ 4.666658165736093, 1.4101253747387417, 4.668682918069294 ], [ 6.0757594393648215, 6.077632310013266, 6.079801438413429 ] ]

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

[ "Au", "Au", "Au", "Se", "Se", "Se", "Se", "V" ]

2023-11-16 06:57:59

[ 0.375, 0.5, 0.125 ]

[ [ 2.6054313, -0.03718873, -0.05119672 ], [ -0.0371888, 2.607269, -0.03560572 ], [ -0.05119681, -0.03560565, 2.6056032 ] ]

-34.948492

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

[ [ -0.0002804, -0.00170317, -0.0002923 ], [ -0.00027808, -0.00040823, -0.00114569 ], [ -0.00109333, -0.00040496, -0.00028778 ], [ 0.00017077, 0.00058535, 0.00020758 ], [ -0.00125502, -0.00094188, 0.00297404 ], [ 0.00298468, -0.00099958, -0.00128706 ], [ -0.00083783, 0.00292385, -0.00081425 ], [ 0.00058922, 0.00094863, 0.00064546 ] ]

-0.000003

-0.224717

pbe

true

9344ddc22b86612b30247ca80dea5804_215_V1Au3Se4

[ "As", "Mn", "O", "U" ]

8

ABCD

AsMnOU

U2 Mn2 As2 O2

4

[ 1, 1, 1 ]

3

[ [ 3.96699337, 0, 0 ], [ 0, 3.96699337, 0 ], [ 0, 0, 8.63264149 ] ]

agm002231415

[ [ 2.9752450274999998, 2.9752450274999998, 2.5805594916207855 ], [ 0.9917483425, 0.9917483425, 6.052110054464056 ], [ 0.9917483425, 2.9752450274999998, 4.316347419862203 ], [ 2.9752450274999998, 0.9917483425, 4.316347419862203 ], [ 0.9917483425, 0.9917483425, 1.2391754577801564 ], [ 2.9752450274999998, 2.9752450274999998, 7.39341630820486 ], [ 0.9917483425, 2.9752450274999998, 8.632625605939657 ], [ 2.9752450274999998, 0.9917483425, 8.632625605939657 ] ]

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

[ "As", "As", "Mn", "Mn", "U", "U", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.1331353, 0, 0 ], [ 0, 2.1331353, 0 ], [ 0, 0, 15.515787 ] ]

-67.911316

[ 0.022, 0.022, 4.242, 4.242, -2.221, -2.222, 0.073, 0.073 ]

[ [ 0, 0, 0.01104228 ], [ 0, 0, -0.01081854 ], [ 0, 0, 0.00061478 ], [ 0, 0, 0.00061478 ], [ 0, 0, 0.03063796 ], [ 0, 0, -0.03115361 ], [ 0, 0, -0.00046883 ], [ 0, 0, -0.00046883 ] ]

3.999732

17.554945

pbe

true

4027ca00e9e6fcea92b99f8e2aa3b856_129_U2Mn2As2O2

[ "C", "Er", "Ga", "Tl" ]

14

A4BCD

CEr4GaTl

Er8 Tl2 Ga2 C2

4

[ 1, 1, 1 ]

3

[ [ 6.86617529, 0, 0 ], [ 0, 6.86919411, 0 ], [ -3.43308765, 0, 7.30704336 ] ]

agm005057980

[ [ 3.4330876064703943, 1.7172985275, 6.13605860662572 ], [ -3.8456097137418805e-8, 5.1518955825, 6.028633670246077 ], [ 3.35296052965973e-8, 5.1518955825, 1.1709847533742799 ], [ 3.433087678456098, 1.7172985275, 1.2784096897539214 ], [ 1.71654382, 3.434597055, 3.65352168 ], [ -1.716543825, 0, 3.65352168 ], [ 1.71654382, 0, 3.65352168 ], [ -1.716543825, 3.434597055, 3.65352168 ], [ 3.4330876094974117, 5.1518955825, 1.7123492741116944 ], [ 3.050258766410856e-8, 1.7172985275, 5.594694085888306 ], [ 3.307955411796221e-8, 1.7172985275, 1.8286933337574192 ], [ 3.433087606920446, 5.1518955825, 5.478350026242581 ], [ -2.476940584238442e-9, 5.1518955825, 3.619822326728016 ], [ 3.433087642476941, 1.7172985275, 3.687221033271984 ] ]

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

[ "Er", "Er", "Er", "Er", "Er", "Er", "Er", "Er", "Tl", "Tl", "Ga", "Ga", "C", "C" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.5714285714285714, 0.14285714285714285, 0.14285714285714285 ]

[ [ -0.08584113, 0, 0 ], [ 0, -0.04411283, 0 ], [ 0, 0, 0.09309222 ] ]

-71.165403

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

[ [ 0, 0, -0.00017496 ], [ 0, 0, 0.00309417 ], [ 0, 0, 0.00017496 ], [ 0, 0, -0.00309417 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00240569 ], [ 0, 0, 0.00240569 ], [ 0, 0, 0.00252587 ], [ 0, 0, -0.00252587 ], [ 0, 0, -0.00241042 ], [ 0, 0, 0.00241042 ] ]

-0.000029

2.274887

pbe

true

c9813a5b07bc072fc5decb821aeff357_63_Er8Tl2Ga2C2

[ "Mn", "Ru", "Sc", "V" ]

4

ABCD

MnRuScV

Sc1 Mn1 V1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 4.33592594, 0, 0 ], [ 2.16796297, 3.75502201, 0 ], [ 2.16796297, 1.251674, 3.54026871 ] ]

agm001312533

[ [ 0, 0, 0 ], [ 6.503888910000001, 3.7550220075, 2.6552015325 ], [ 2.16796297, 1.2516740025, 0.8850671775 ], [ 4.33592594, 2.503348005, 1.770134355 ] ]

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

[ "Sc", "Ru", "Mn", "V" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.9219728, 0, 0 ], [ 0, 5.9219728, 0 ], [ 0, 0, 5.9219728 ] ]

-34.73904

[ -0.085, 0.161, 1.45, -0.927 ]

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

0.479961

3.161865

pbe

true

34343b2de678f2eeb247fa5c8122c7b0_216_Sc1Mn1V1Ru1

[ "Ga", "Nd", "Sn" ]

3

ABC

GaNdSn

Nd1 Ga1 Sn1

3

[ 1, 1, 1 ]

3

[ [ 4.35598108, 0, 0 ], [ 0, 4.35598108, 0 ], [ -2.17799054, -2.17799054, 4.39654731 ] ]

agm001832667

[ [ 1.749588653246406e-17, 1.749588653246406e-17, 2.4446396352345143 ], [ 2.1779905182200947, 2.1779905182200947, 1.1465701652217086 ], [ 2.17799054, 2.17799054, 3.88291187741463 ] ]

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

[ "Nd", "Sn", "Ga" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.0701163, 0, 0 ], [ 0, 2.0701163, 0 ], [ 0, 0, 1.9269961 ] ]

-12.775945

[ 0, 0, 0 ]

[ [ 0, 0, 0.00094013 ], [ 0, 0, -0.00757962 ], [ 0, 0, 0.00663949 ] ]

0

1.662925

pbe

true

e0c97f4f3dabfe5929077ea0cfb7749d_107_Nd1Ga1Sn1

[ "F", "Pt", "Ti", "Zr" ]

5

A2BCD

FPtTiZr2

Zr2 Ti1 Pt1 F1

4

[ 1, 1, 1 ]

3

[ [ 4.26194009, 0, 0 ], [ 0, 4.98386882, 0 ], [ 0, 0, 4.26194009 ] ]

agm001558561

[ [ 0, 0, 0 ], [ 0, 0, 2.130970045 ], [ 2.130970045, 0, 0 ], [ 0, 2.49193441, 0 ], [ 2.130970045, 2.49193441, 2.130970045 ] ]

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

[ "F", "Zr", "Zr", "Pt", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.17391369, 0, 0 ], [ 0, -0.92039263, 0 ], [ 0, 0, 0.17391369 ] ]

-35.810116

[ 0, 0, 0, 0, 0.001 ]

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

0.001901

7.287207

pbe

true

73c31b7f3020ee930ea3c8889ffea03e_123_Zr2Ti1Pt1F1

[ "Ho", "Nd", "Tm" ]

19

A12B5C2

Ho12Nd5Tm2

Nd5 Ho12 Tm2

3

[ 1, 1, 1 ]

3

[ [ 5.92114031, 0.99175649, -0.3398619 ], [ -1.89292896, 8.3169242, -4.7827988 ], [ -0.48015162, -0.12750186, 12.10034519 ] ]

agm005661004

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

[ "Nd", "Nd", "Nd", "Nd", "Nd", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.631578947368421, 0.2631578947368421, 0.10526315789473684 ]

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29.577393

pbe

true

e86213e61a3908fd1280fe0b01d6fba6_2_Nd5Ho12Tm2

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21

A12B7C2

In12Pd7Th2

Th2 In12 Pd7

3

[ 1, 1, 1 ]

3

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agm005669832

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[ "Th", "Th", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.5714285714285714, 0.3333333333333333, 0.09523809523809523 ]

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0

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pbe

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4b97f5dad52d2b4d6cb907c2924f992c_174_Th2In12Pd7

[ "Na", "Ni", "Te" ]

7

A4B2C

Na2NiTe4

Na2 Ni1 Te4

3

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3

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agm001076463

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[ "Ni", "Te", "Te", "Te", "Te", "Na", "Na" ]

2023-11-16 06:57:59

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pbe

true

d7ccb2588ee5e6a4e3d5ac398a2b211d_139_Na2Ni1Te4

[ "H", "Na", "Ni", "O", "S" ]

18

A10B3C2D2E

H3NaNi2O10S2

H3 Na1 Ni2 O10 S2

5

[ 1, 1, 1 ]

3

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mp-1173544

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

[ "Na", "Ni", "Ni", "H", "H", "H", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2019-01-11 01:42:22

[ 0.16666666666666666, 0.05555555555555555, 0.1111111111111111, 0.5555555555555556, 0.1111111111111111 ]

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-92.752472

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3.887

0.918047

pbe

true

0b3cb580e5cd00c1d5c5eed19fa9d6a1_8_Na1Ni2H3S2O10

[ "Co", "Ge", "La" ]

24

A3B2C

CoGe2La3

La12 Co4 Ge8

3

[ 1, 1, 1 ]

3

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agm005734392

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "Co", "Co", "Co", "Co", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.3333333333333333, 0.5 ]

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-0

9.558866

pbe

true

7b27dbb9aba2acf9ed78eb6f0015b184_62_La12Co4Ge8

[ "Co", "Ti", "Y" ]

8

A2BC

CoTi2Y

Y2 Ti4 Co2

3

[ 1, 1, 1 ]

3

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agm002897192

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

[ "Y", "Y", "Co", "Co", "Ti", "Ti", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

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-53.643186

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0.000001

17.481129

pbe

true

013bbf57c6179352fe35bebb5333e8e0_141_Y2Ti4Co2

[ "Cs", "O", "Sb" ]

12

A8B3C

CsO8Sb3

Cs1 Sb3 O8

3

[ 1, 1, 1 ]

3

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agm002302221

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

[ "Cs", "Sb", "Sb", "Sb", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.6666666666666666, 0.25 ]

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-68.507076

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0.166151

0

pbe

true

c87243027741512abeada17dd2d2cc4f_148_Cs1Sb3O8

[ "Al", "Cr", "Er", "Ho" ]

4

ABCD

AlCrErHo

Ho1 Er1 Al1 Cr1

4

[ 1, 1, 1 ]

3

[ [ 5.06247854, 0, 0 ], [ 2.53123927, 4.38423502, 0 ], [ 2.53123927, 1.46141167, 4.13349642 ] ]

agm001409236

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

[ "Cr", "Al", "Ho", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.9359801, 0, 0 ], [ 0, 0.9359801, 0 ], [ 0, 0, 0.9359801 ] ]

-22.634634

[ 3.508, -0.026, 0.015, 0.017 ]

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3.848505

2.836129

pbe

true

bf41899bc646b33abc4466d6f731c051_216_Ho1Er1Al1Cr1

[ "Al", "Mn", "Rh", "Ta" ]

4

ABCD

AlMnRhTa

Ta1 Mn1 Al1 Rh1

4

[ 1, 1, 1 ]

3

[ [ 4.31044638, 0, 0 ], [ 2.15522319, 3.73295606, 0 ], [ 2.15522319, 1.24431869, 3.51946473 ] ]

agm001391589

[ [ 2.15522319, 1.2443186874999999, 0.8798661825 ], [ 6.46566957, 3.7329560625, 2.6395985475000003 ], [ 4.31044638, 2.4886373749999997, 1.759732365 ], [ 0, 0, 0 ] ]

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

[ "Mn", "Rh", "Al", "Ta" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.4292164, 0, 0 ], [ 0, 6.4292164, 0 ], [ 0, 0, 6.4292164 ] ]

-34.310773

[ 0, 0, 0, 0 ]

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

-0.000001

0.188434

pbe

true

87e00b9fb5f2f40e127c8ae1af28a093_216_Ta1Mn1Al1Rh1

[ "Ga", "Mo", "Ti", "Zn" ]

5

A2BCD

GaMoTiZn2

Ti1 Zn2 Ga1 Mo1

4

[ 1, 1, 1 ]

3

[ [ 4.41320229, 0, 0 ], [ 0, 4.80402185, 0 ], [ 0, 0, 4.41320229 ] ]

agm001567859

[ [ 0, 2.402010925, 0 ], [ 0, 0, 2.206601145 ], [ 2.206601145, 0, 0 ], [ 0, 0, 0 ], [ 2.206601145, 2.402010925, 2.206601145 ] ]

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

[ "Mo", "Zn", "Zn", "Ga", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 3.9836745, 0, 0 ], [ 0, 4.1175885, 0 ], [ 0, 0, 3.9836745 ] ]

-20.017333

[ 0, 0, 0, 0, 0 ]

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

-0.000251

3.728065

pbe

true

6502320ff19a7199a8618c04e3fcc00a_123_Ti1Zn2Ga1Mo1

[ "Gd", "Na", "Nd" ]

4

A2BC

GdNaNd2

Na1 Nd2 Gd1

3

[ 1, 1, 1 ]

3

[ [ 3.5595129, 0, 0 ], [ 0, 3.5595129, 0 ], [ 0, 0, 10.95918009 ] ]

agm001144758

[ [ 1.77975645, 1.77975645, 5.479590045 ], [ 1.77975645, 1.77975645, 0 ], [ 0, 0, 8.39459561673968 ], [ 0, 0, 2.5645844732603194 ] ]

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

[ "Na", "Gd", "Nd", "Nd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.122678, 0, 0 ], [ 0, 1.122678, 0 ], [ 0, 0, 0.88212293 ] ]

-24.52053

[ -0.001, 7.135, -0.031, -0.031 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00132043 ], [ 0, 0, 0.00132043 ] ]

7.221275

4.293846

pbe

true

20d96fc0f2f773fc13f5efdd2ca2082e_123_Na1Nd2Gd1

[ "Sc", "Tb", "Tm", "Y" ]

12

A3BCD

ScTbTmY3

Tb2 Y6 Tm2 Sc2

4

[ 1, 1, 1 ]

3

[ [ 4.93999355, 0, 0 ], [ -2.46999678, 7.44824159, 0 ], [ 0, 0, 9.93279884 ] ]

agm005024088

[ [ -0.000002474970716041072, 7.4094229934460705, 7.44959913 ], [ 2.4699992449707158, 0.038818596553930204, 2.48319971 ], [ 2.4699967733400165, 2.4727911817882577, 4.952961038465399 ], [ -3.3400167235847643e-9, 4.975450408211743, 4.979837801534601 ], [ -3.3400167235847643e-9, 4.975450408211743, 9.919360458465398 ], [ 2.4699967733400165, 2.4727911817882577, 0.013438381534601201 ], [ 0.0000024436123028740043, 2.5093190716411837, 7.44959913 ], [ 2.469994326387697, 4.938922518358817, 2.48319971 ], [ 0, 0, 4.96639942 ], [ 0, 0, 0 ], [ 2.469996796362137, 4.972193962506179, 7.44959913 ], [ -2.636213698594557e-8, 2.4760476274938212, 2.48319971 ] ]

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

[ "Tb", "Tb", "Y", "Y", "Y", "Y", "Y", "Y", "Tm", "Tm", "Sc", "Sc" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.5 ]

[ [ 2.115791, 0, 0 ], [ 0, 1.8176005, 0 ], [ 0, 0, 1.851209 ] ]

-69.144772

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

[ [ 0, 0.00009597, 0 ], [ 0, -0.00009597, 0 ], [ 0, 0.0023433, 0.00240066 ], [ 0, -0.0023433, -0.00240066 ], [ 0, -0.0023433, 0.00240066 ], [ 0, 0.0023433, -0.00240066 ], [ 0, -0.00207975, 0 ], [ 0, 0.00207975, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00124898, 0 ], [ 0, 0.00124898, 0 ] ]

0.000099

18.16271

pbe

true

b6c2409e1a821847d62b54b958fc466c_63_Tb2Y6Tm2Sc2

[ "Fe", "Se" ]

5

A3B2

Fe2Se3

Fe2 Se3

2

[ 1, 1, 1 ]

3

[ [ 1.976850313, 1.14133506, 7.151911186 ], [ -1.976850313, 1.14133506, 7.151911186 ], [ 0, -2.282670121, 7.151911186 ] ]

oqmd-7916206

[ [ 2.9529294313468196e-17, -1.3919038331603374e-17, 5.95475 ], [ 3.1262595076947036e-17, 1.7213173343348434e-16, 14.328039999999998 ], [ -2.854874891047607e-18, 6.873866421123593e-18, 0.4787499999999999 ], [ -6.302252424656479e-17, 1.5906462264149862e-16, 11.94469 ], [ 7.059762640486546e-17, 4.956650498092591e-16, 16.70641 ] ]

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

[ "Fe", "Fe", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.4, 0.6 ]

[ [ 6.14044179, 0, 0 ], [ 0, 6.14044179, 0 ], [ 0, 0, 13.14231833 ] ]

-26.899

[ 2.833, 1.701, -0.092, -0.003, -0.092 ]

[ [ 0, 0, -0.043751 ], [ 0, 0, 0.051861 ], [ 0, 0, -0.002684 ], [ 0, 0, 0.062987 ], [ 0, 0, -0.068413 ] ]

4.39909

null

pbe

true

a9fad86c11c4717a2560d9c6ca9ae6ff_160_Fe2Se3

[ "Gd", "Ho" ]

6

A5B

GdHo5

Gd1 Ho5

2

[ 1, 1, 1 ]

3

[ [ 4.99923357, 0, 0 ], [ 0, 4.99421824, 0 ], [ 0, -2.49710912, 7.49597597 ] ]

agm001194674

[ [ 0, 0, 0 ], [ 0, 2.497109095028909, 2.515510035419198 ], [ 0, 2.4971091054112285e-8, 4.980465934580802 ], [ 2.499616785, 2.49710912, 0 ], [ 2.499616785, 0.00000249710912007646, 2.5014595031012705 ], [ 2.499616785, 2.49710662289088, 4.994516466898729 ] ]

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

[ "Gd", "Ho", "Ho", "Ho", "Ho", "Ho" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 0.5249577, 0, 0 ], [ 0, 0.524723, 0 ], [ 0, 0, 0.53353393 ] ]

-36.862434

[ 7.189, -0.055, -0.055, -0.012, -0.034, -0.034 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00467735 ], [ 0, 0, 0.00467735 ], [ 0, 0, 0 ], [ 0, 0, 0.00102019 ], [ 0, 0, -0.00102019 ] ]

7.179439

8.432134

pbe

true

721df0be6540245798071c2888ff51a9_65_Gd1Ho5

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

10

A4B3C2D

AlNi3Si4Sm2

Sm2 Al1 Si4 Ni3

4

[ 1, 1, 1 ]

3

[ [ 4.00427121, 0, 0 ], [ 0, 4.00427121, 0 ], [ 0, 0, 9.95449393 ] ]

agm004521255

[ [ 2.002135605, 0, 2.3843536426561256 ], [ 0, 2.002135605, 7.570140287343874 ], [ 2.002135605, 2.002135605, 4.977246965 ], [ 2.002135605, 2.002135605, 0 ], [ 0, 0, 0 ], [ 2.002135605, 0, 6.450962507490333 ], [ 0, 2.002135605, 3.5035314225096674 ], [ 0, 0, 4.977246965 ], [ 2.002135605, 0, 8.773611825892202 ], [ 0, 2.002135605, 1.1808821041077973 ] ]

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

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

2023-11-16 06:57:59

[ 0.1, 0.3, 0.4, 0.2 ]

[ [ -3.4624548, 0, 0 ], [ 0, -3.4624548, 0 ], [ 0, 0, -3.5332687 ] ]

-60.098852

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

[ [ 0, 0, 0.00562008 ], [ 0, 0, -0.00562008 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00136404 ], [ 0, 0, -0.00136404 ], [ 0, 0, 0 ], [ 0, 0, -0.00597696 ], [ 0, 0, 0.00597696 ] ]

-0.000003

4.091442

pbe

true

fb492b315c26b2d80a01b6cfd10dce47_115_Sm2Al1Si4Ni3

[ "As", "Os", "P" ]

4

A2BC

As2OsP

As2 P1 Os1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.15176995, 3.15176995 ], [ 3.15176995, 0, 3.15176995 ], [ 3.15176995, 3.15176995, 0 ] ]

agm002721126

[ [ 0, 0, 0 ], [ 1.575884975, 1.575884975, 1.575884975 ], [ 4.7276549249999995, 4.7276549249999995, 4.7276549249999995 ], [ 3.15176995, 3.15176995, 3.15176995 ] ]

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

[ "P", "As", "As", "Os" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.4945447, 0, 0 ], [ 0, 2.4945447, 0 ], [ 0, 0, 2.4945447 ] ]

-23.341871

[ 0, 0, 0, 0 ]

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

0

2.608391

pbe

true

4e7a4aeff73ea7c0b5f296c48a1a848f_225_As2P1Os1

[ "Au", "Te", "Zr" ]

4

A2BC

Au2TeZr

Zr1 Te1 Au2

3

[ 1, 1, 1 ]

3

[ [ 4.55535243, -0.029323, -0.19992773 ], [ 2.97360388, 3.45105427, -0.19992773 ], [ 0.11814717, 0.05369507, 6.77508029 ] ]

agm003972271

[ [ 7.28182301203977, 3.3094150738027395, -0.2541258042732372 ], [ 5.113268062628466, 2.323858510545128, 5.44898846929475 ], [ 4.548621519220037, 2.067240110526777, 2.7631943077709593 ], [ 2.0558989372931995, 0.9343570856623071, 1.2049248799583319 ] ]

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

[ "Au", "Au", "Te", "Zr" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.8130448, 0.20155358, 0.03925064 ], [ 0.20155358, 2.4611607, 0.01783848 ], [ 0.03925063, 0.01783848, 2.7730622 ] ]

-19.691867

[ 0, 0, 0, 0 ]

[ [ -0.00149285, -0.00067846, -0.00104036 ], [ 0.00038551, 0.0001752, 0.00264496 ], [ 0.00098277, 0.00044664, -0.00600207 ], [ 0.00012458, 0.00005662, 0.00439748 ] ]

0

1.224191

pbe

true

96f48052d0cba6e034a9ca51032031a0_8_Zr1Te1Au2

[ "Cd", "O", "Se" ]

8

A2BC

CdOSe2

Cd2 Se4 O2

3

[ 1, 1, 1 ]

3

[ [ 5.44670414, 0, 0 ], [ 0, 5.44670414, 0 ], [ 2.72335207, 2.72335207, 6.03476303 ] ]

agm002872978

[ [ 2.72335207, 2.72335207, 0 ], [ 2.72335207, 5.44670414, 3.017381515 ], [ 3.494574384477443, 1.361676035, 1.5086907575 ], [ 1.9521297555225565, 4.085028105, 1.5086907575 ], [ 4.085028104999999, 4.6754818255225565, 4.5260722724999995 ], [ 6.808380174999999, 6.217926454477443, 4.5260722724999995 ], [ 0, 0, 0 ], [ 5.44670414, 2.72335207, 3.017381515 ] ]

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

[ "O", "O", "Se", "Se", "Se", "Se", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.1016454, 0, 0 ], [ 0, 1.1016454, 0 ], [ 0, 0, -0.2656125 ] ]

-25.889346

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00984971, 0, 0 ], [ 0.00984971, 0, 0 ], [ 0, 0.00984971, 0 ], [ 0, -0.00984971, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

0.474984

pbe

true

df6b9cc4d5576f8c0df21a838a325aef_122_Cd2Se4O2

[ "Co", "N", "Na", "O" ]

11

A6B2C2D

CoN2Na2O6

Na2 Co1 N2 O6

4

[ 1, 1, 1 ]

3

[ [ 4.85903197, 0.00000198, 0 ], [ -2.4295177, 4.20804413, 0 ], [ 0, 0, 5.5640064 ] ]

agm004579209

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

[ "Na", "Na", "Co", "N", "N", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.18181818181818182, 0.18181818181818182, 0.5454545454545454 ]

[ [ 1.4577215, 0.00000703, 0 ], [ -0.00000703, 1.4577215, 0 ], [ 0, 0, 1.3231181 ] ]

-60.718092

[ 0.002, 0.002, -0.095, 0.164, 0.164, 0.09, 0.09, 0.09, 0.09, 0.09, 0.09 ]

[ [ 0, 0, 0.00191504 ], [ 0, 0, -0.00191504 ], [ 0, 0, 0 ], [ 0, 0, -0.00203202 ], [ 0, 0, 0.00203202 ], [ 0.00028804, -0.0028104, 0.0057276 ], [ 0.00228986, 0.00165465, 0.0057276 ], [ -0.0025779, 0.00115575, 0.0057276 ], [ -0.00028804, 0.0028104, -0.0057276 ], [ -0.00228986, -0.00165465, -0.0057276 ], [ 0.0025779, -0.00115575, -0.0057276 ] ]

1.002347

2.638136

pbe

true

8995296565e955d9ebb7e1ff156cec1c_147_Na2Co1N2O6

[ "C", "F", "Mg", "O", "S" ]

9

A2B2C2D2E

C2F2MgO2S2

Mg1 C2 S2 O2 F2

5

[ 1, 1, 1 ]

3

[ [ 4.20746902, 0.24789519, 0.11186779 ], [ 1.95634198, 4.98357046, 0.16586872 ], [ 1.26247726, 0.7459839, 7.67487847 ] ]

agm005248726

[ [ 0, 0, 0 ], [ 6.040552416088922, 5.26950070724281, 6.306852092536501 ], [ 1.3857358439110774, 0.7079488427571899, 1.6457628874634984 ], [ 5.305165241336775, 3.834251980957036, 5.871382199119176 ], [ 2.121123018663225, 2.143197569042964, 2.081232780880824 ], [ 5.603580338805502, 2.7782530557696115, 6.924467184476458 ], [ 1.8227079211944972, 3.1991964942303888, 1.028147795523542 ], [ 3.801363314151166, 1.1878581302431388, 5.125071245440311 ], [ 3.6249249458488335, 4.789591419756861, 2.827543734559689 ] ]

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

[ "Mg", "C", "C", "S", "S", "O", "O", "F", "F" ]

2023-11-16 06:57:59

[ 0.2222222222222222, 0.2222222222222222, 0.1111111111111111, 0.2222222222222222, 0.2222222222222222 ]

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pbe

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5

A2BCD

FO2SY

Y1 S1 O2 F1

4

[ 1, 1, 1 ]

3

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agm001743342

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[ "Y", "S", "O", "O", "F" ]

2023-11-16 06:57:59

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pbe

true

c41c42001df06710b4598fa3f8dbd392_123_Y1S1O2F1

[ "Fe", "In", "Ti", "V" ]

4

ABCD

FeInTiV

Fe1 In1 Ti1 V1

4

[ 1, 1, 1 ]

3

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oqmd-2239516

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[ "Fe", "In", "Ti", "V" ]

2024-11-01 00:00:00

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1.99991

null

pbe

false

86b1cded4d448569035a9bc60a0ca25c_216_Ti1V1In1Fe1

[ "Cu", "Fe", "Sc", "Ta" ]

4

ABCD

CuFeScTa

Sc1 Ta1 Fe1 Cu1

4

[ 1, 1, 1 ]

3

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agm001343691

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[ "Sc", "Fe", "Cu", "Ta" ]

2023-11-16 06:57:59

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0.141886

3.466405

pbe

true

1f9a285d9834c24479549aba65d45a59_216_Sc1Ta1Fe1Cu1

[ "Ag", "Os", "Pm" ]

12

A3B2C

Ag2OsPm3

Pm6 Ag4 Os2

3

[ 1, 1, 1 ]

3

[ [ 5.11429981, 0, 0.02055875 ], [ 2.55714991, 7.60213555, 0.01027988 ], [ -0.03027133, 0, 7.53234387 ] ]

agm005715568

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[ "Pm", "Pm", "Pm", "Pm", "Pm", "Pm", "Ag", "Ag", "Ag", "Ag", "Os", "Os" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

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0.000002

7.674869

pbe

true

a299eef08a74f0d8bddb1d30b74e509b_65_Pm6Ag4Os2

[ "Al", "Na", "Si" ]

6

ABC

AlNaSi

Na2 Al2 Si2

3

[ 1, 1, 1 ]

3

[ [ 4.5462203, 0, 0 ], [ 0, 6.17408114, -2.2230435 ], [ 0, 6.17408114, 2.2230435 ] ]

agm003110358

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

[ "Na", "Na", "Si", "Si", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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-20.030614

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0

1.828862

pbe

true

edf799fc51e19177acc58366220761fc_38_Na2Al2Si2

[ "B", "Ir", "Li" ]

5

A3BC

BIr3Li

Li1 B1 Ir3

3

[ 1, 1, 1 ]

3

[ [ 4.0895002, 0, 0 ], [ 0, 4.0895002, 0 ], [ 0, 0, 4.0895002 ] ]

agm002506631

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[ "B", "Ir", "Ir", "Ir", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ -0.9273428, 0, 0 ], [ 0, -0.9273428, 0 ], [ 0, 0, -0.9273428 ] ]

-35.190173

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

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0

4.563945

pbe

true

28730dd40dddcf961aa400adca75446f_221_Li1B1Ir3

[ "B", "Li", "Tm" ]

6

A4BC

B4LiTm

Li1 Tm1 B4

3

[ 1, 1, 1 ]

3

[ [ 4.47448458, 0, 0 ], [ 2.23724229, 3.87501732, 0 ], [ 2.23724229, 1.29167244, 3.65340136 ] ]

agm001178464

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

[ "B", "B", "B", "B", "Tm", "Li" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

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0.000028

1.147492

pbe

true

2fcd8d7da44afcf5636bcf7c2ce78a59_216_Li1Tm1B4

[ "Fe", "Sn" ]

12

AB

FeSn

Fe6 Sn6

2

[ 1, 1, 1 ]

3

[ [ 4.16117181, 0, 0 ], [ 0, 6.90718988, 0 ], [ 0, 0, 7.70169325 ] ]

agm004444071

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

[ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 5.078083, 0, 0 ], [ 0, 5.2392783, 0 ], [ 0, 0, 5.3362875 ] ]

-73.003479

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12.897479

9.008676

pbe

true

6260a3b762c2559477edcb19ccd68963_59_Fe6Sn6

[ "Nd", "Sb" ]

12

AB

NdSb

Nd6 Sb6

2

[ 1, 1, 1 ]

3

[ [ 3.47148767, 0.25697242, 0 ], [ 0.45033988, 5.97704633, 0 ], [ 0, 0, 17.21044219 ] ]

agm002313595

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[ "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

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-0

3.841938

pbe

true

9efe867ace504d8d5ebceb07b4a05611_11_Nd6Sb6

[ "Sr", "Ta" ]

2

AB

SrTa

Sr1 Ta1

2

[ 1, 1, 1 ]

3

[ [ 3.22433008, 0, 0 ], [ -1.61216504, 2.79235176, 0 ], [ 0, 0, 5.72526236 ] ]

agm003800894

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

[ "Sr", "Ta" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 3.4907298, 0, 0 ], [ 0, 3.4907298, 0 ], [ 0, 0, 3.8722794 ] ]

-11.142685

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0.004906

3.759259

pbe

true

d60915fe57ed1e70ea9640396f03992c_187_Sr1Ta1

[ "Ag", "B", "O" ]

8

A2BC

AgB2O

Ag2 B4 O2

3

[ 1, 1, 1 ]

3

[ [ 4.74703908, 0, 0 ], [ 0, 4.74703908, 0 ], [ 2.37351954, 2.37351954, 3.70110248 ] ]

agm002796231

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

[ "B", "B", "B", "B", "O", "O", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

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6.369104

pbe

true

c9c3f39a2ad81b78e8626f7c4d0faf92_122_Ag2B4O2

[ "Ag", "Co", "Sn" ]

10

A2B2C

Ag2Co2Sn

Co4 Ag4 Sn2

3

[ 1, 1, 1 ]

3

[ [ 6.30509177, 0, 0 ], [ 0, 6.30509177, 0 ], [ 0, 0, 4.13433871 ] ]

agm002969291

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

[ "Co", "Co", "Co", "Co", "Sn", "Sn", "Ag", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.4, 0.4, 0.2 ]

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2.308372

7.77531

pbe

true

1e37c35f22eba04c6505b590b24739ac_127_Co4Ag4Sn2

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

28

A11B2C

AgHg2Rb11

Rb22 Ag2 Hg4

3

[ 1, 1, 1 ]

3

[ [ 12.04139392, -1e-8, 6.27639063 ], [ 5.56642001, 12.68850389, 4.00973473 ], [ 0.13919746, -0.21975723, 14.42198051 ] ]

agm005744320

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

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

2023-11-16 06:57:59

[ 0.07142857142857142, 0.14285714285714285, 0.7857142857142857 ]

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-28.180838

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0.000085

18.651512

pbe

true

2311dc4611093c0e200074003b4728d4_72_Rb22Ag2Hg4

[ "Cl", "Na", "Pd" ]

10

A3BC

Cl3NaPd

Na2 Pd2 Cl6

3

[ 1, 1, 1 ]

3

[ [ 6.34803042, 0.41455169, 0 ], [ 4.86404075, 7.98738693, 0 ], [ 0, 0, 17.62552784 ] ]

agm2000106519

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

[ "Na", "Na", "Pd", "Pd", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.41207442, -0.01620937, 0 ], [ -0.01620936, 0.40902856, 0 ], [ 0, 0, -0.15207946 ] ]

-33.803313

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

[ [ 0.00053535, -0.00193822, 0.00753993 ], [ 0.00053535, -0.00193822, -0.00753993 ], [ 0.00286236, 0.00021871, -0.00231607 ], [ 0.00286236, 0.00021871, 0.00231607 ], [ -0.00056284, 0.00156679, -0.00247236 ], [ -0.00064879, 0.00015922, -0.0008817 ], [ -0.00064879, 0.00015922, 0.0008817 ], [ -0.00056284, 0.00156679, 0.00247236 ], [ -0.00218608, -0.0000065, 0.00122131 ], [ -0.00218608, -0.0000065, -0.00122131 ] ]

0

-0.00068

pbe

true

e47628a424f51465d5b54707b7e1b177_13_Na2Pd2Cl6

[ "Cs", "I", "In" ]

8

A6BC

CsI6In

Cs1 In1 I6

3

[ 1, 1, 1 ]

3

[ [ 7.22336365, 0.01141798, 0.01291535 ], [ -0.77756226, 7.18140027, 0.01291535 ], [ -0.77756226, -0.8676755, 7.12880185 ] ]

agm003776254

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

[ "Cs", "In", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.125, 0.75, 0.125 ]

[ [ 0.46992207, 0.01621815, 0.01834503 ], [ 0.01621815, 0.47348598, 0.02047107 ], [ 0.01834503, 0.02047107, 0.47854394 ] ]

-16.604861

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0.000408

11.185214

pbe

true

f65edfae6b99725cda9782a955c63142_166_Cs1In1I6

[ "Ge", "Pt", "Sc" ]

7

A5BC

GePt5Sc

Sc1 Ge1 Pt5

3

[ 1, 1, 1 ]

3

[ [ 4.01414299, 0, 0 ], [ 0, 4.01413988, 0 ], [ 0, 0, 7.17184835 ] ]

agm005800098

[ [ 0, 0, 3.585924175 ], [ 2.007071495, 2.00706994, 0 ], [ 0, 2.00706994, 5.602144395547347 ], [ 0, 2.00706994, 1.5697039544526536 ], [ 2.007071495, 0, 5.602151567395697 ], [ 2.007071495, 0, 1.5696967826043036 ], [ 2.007071495, 2.00706994, 3.585924175 ] ]

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

[ "Sc", "Ge", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.7142857142857143, 0.14285714285714285 ]

[ [ 4.7597623, 0, 0 ], [ 0, 4.7597547, 0 ], [ 0, 0, 5.0576663 ] ]

-46.932458

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00189083 ], [ 0, 0, -0.00189083 ], [ 0, 0, 0.00189083 ], [ 0, 0, -0.00189083 ], [ 0, 0, 0 ] ]

0

3.778647

pbe

true

091c8681fa32800a2174d890e86b6f55_123_Sc1Ge1Pt5

[ "Ca", "La", "Tm" ]

4

A2BC

CaLaTm2

Ca1 La1 Tm2

3

[ 1, 1, 1 ]

3

[ [ 3.67654639, 0, 0 ], [ 0, 3.67654639, 0 ], [ 0, 0, 10.2124342 ] ]

agm001158340

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

[ "Ca", "Tm", "Tm", "La" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.5228385, 0, 0 ], [ 0, 0.5228385, 0 ], [ 0, 0, 0.5810396 ] ]

-15.47543

[ 0, 0.002, 0.002, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00470457 ], [ 0, 0, -0.00470457 ], [ 0, 0, 0 ] ]

0.005904

7.489087

pbe

true

5df43dedf8ae419a1f063af1d44fe84c_123_Ca1La1Tm2

[ "Ca", "O", "Ti" ]

16

A5B2C

CaO5Ti2

Ca1 O5 Ti2

3

[ 1, 1, 1 ]

3

[ [ 1.863702751, -5.15240126, 0 ], [ 1.863702751, 5.15240126, 0 ], [ 0, 0, 10.403564475 ] ]

oqmd-5969272

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

[ "Ca", "Ca", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ti", "Ti", "Ti", "Ti" ]

2024-11-01 00:00:00

[ 0.125, 0.625, 0.25 ]

[ [ 49.83816311, 0, 0 ], [ 0, 58.23299045, 0 ], [ 0, 0, 58.07633833 ] ]

-132.385

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

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-0.000988

null

pbe

false

181b1a83679957d5fe343c5e2c2cdb36_63_Ca2Ti4O10

[ "Ca", "Rh", "Zn" ]

14

A3B3C

CaRh3Zn3

Ca2 Zn6 Rh6

3

[ 1, 1, 1 ]

3

[ [ 6.74763479, 0, 0 ], [ 0, 6.74763479, 0 ], [ 0, 0, 6.74763479 ] ]

agm005404215

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

[ "Zn", "Zn", "Zn", "Zn", "Zn", "Zn", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Ca", "Ca" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.42857142857142855, 0.42857142857142855 ]

[ [ 6.155969, 0, 0 ], [ 0, 6.155969, 0 ], [ 0, 0, 6.155969 ] ]

-52.98917

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

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0

9.848231

pbe

true

75c0f632dd47cfbd6bd6c35178380248_223_Ca2Zn6Rh6

[ "Os", "Sc" ]

16

A3B

Os3Sc

Sc4 Os12

2

[ 1, 1, 1 ]

3

[ [ 4.99858822, 0, -0.00000897 ], [ 0, 9.06185916, 0 ], [ -0.00000987, 0, 5.45932039 ] ]

agm005520485

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

[ "Sc", "Sc", "Sc", "Sc", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 13.380522, 0, -0.00004832 ], [ 0, 13.751737, 0 ], [ -0.00004832, 0, 13.440321 ] ]

-161.1046

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

[ [ -0.00232543, 0, 0.01071339 ], [ 0.00232539, 0, 0.01071338 ], [ -0.00232539, 0, -0.01071338 ], [ 0.00232543, 0, -0.01071339 ], [ -0.01277857, 0, 0.0155524 ], [ -0.02501827, 0.02283289, -0.00458935 ], [ -0.02501827, -0.02283289, -0.00458935 ], [ 0.02501829, 0.02283289, -0.00458944 ], [ 0.02501829, -0.02283289, -0.00458944 ], [ 0.01277851, 0, 0.01555235 ], [ -0.01277851, 0, -0.01555235 ], [ -0.02501829, 0.02283289, 0.00458944 ], [ -0.02501829, -0.02283289, 0.00458944 ], [ 0.02501827, 0.02283289, 0.00458935 ], [ 0.02501827, -0.02283289, 0.00458935 ], [ 0.01277857, 0, -0.0155524 ] ]

0.000002

13.717527

pbe

true

f7b1e99846ca02335a3470991efe6bf1_62_Sc4Os12

[ "Au", "B", "F" ]

8

A2BC

Au2BF

B2 Au4 F2

3

[ 1, 1, 1 ]

3

[ [ 5.90171388, 0, 0 ], [ 0, 5.90171388, 0 ], [ 2.95085694, 2.95085694, 3.63872683 ] ]

agm002795119

[ [ 2.95085694, 2.95085694, 0 ], [ 2.95085694, 5.90171388, 1.819363415 ], [ 4.11079011397449, 1.47542847, 0.9096817075 ], [ 1.79092376602551, 4.42628541, 0.9096817075 ], [ 4.42628541, 4.7417807060255095, 2.7290451225 ], [ 7.37714235, 7.0616470539744896, 2.7290451225 ], [ 0, 0, 0 ], [ 5.90171388, 2.95085694, 1.819363415 ] ]

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

[ "B", "B", "Au", "Au", "Au", "Au", "F", "F" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.13076074, 0, 0 ], [ 0, 0.13076074, 0 ], [ 0, 0, 1.1753458 ] ]

-31.027038

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00190595, 0, 0 ], [ 0.00190595, 0, 0 ], [ 0, 0.00190595, 0 ], [ 0, -0.00190595, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

pbe

true

c0ecaf0c11739d3f84f104d080d9a286_122_B2Au4F2

[ "Al", "Ca", "Sn", "Sr" ]

12

A2B2CD

AlCaSn2Sr2

Sr4 Ca2 Al2 Sn4

4

[ 1, 1, 1 ]

3

[ [ 7.00725869, 0, 0 ], [ 0, 7.06589412, 0 ], [ -3.50362935, -3.53294706, 7.89145036 ] ]

agm004755340

[ [ 1.8940410704944008, -0.0000035329470601827636, 2.697480656867345 ], [ 1.609588269505599, 3.53295059294706, 5.193969703132655 ], [ -1.6095882760873674, 0.0000035329470601827636, 5.193969703132655 ], [ 5.113217616087367, 3.532943527052941, 2.697480656867345 ], [ 0, 5.29942059, 0 ], [ 0, 1.76647353, 0 ], [ 3.503629345, 5.29942059, 0 ], [ 3.503629345, 1.76647353, 0 ], [ 5.115837280334892, 0.000003532947059994731, 1.772178114645977 ], [ 1.8914214074194133, 3.5329505929470604, 1.772178114645977 ], [ 1.612207932580586, -0.0000035329470598966723, 6.119272245354023 ], [ -1.6122079403348928, 3.5329435270529403, 6.119272245354023 ] ]

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

[ "Sr", "Sr", "Sr", "Sr", "Ca", "Ca", "Al", "Al", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.6788456, 0, 0 ], [ 0, 1.706288, 0 ], [ 0, 0, 1.7372742 ] ]

-39.981058

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

[ [ -0.00188427, 0, 0.00015393 ], [ 0.00188427, 0, -0.00015393 ], [ -0.00188427, 0, -0.00015393 ], [ 0.00188427, 0, 0.00015393 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00023467, 0, -0.00382205 ], [ -0.00023467, 0, -0.00382205 ], [ 0.00023467, 0, 0.00382205 ], [ -0.00023467, 0, 0.00382205 ] ]

0.000001

4.647415

pbe

true

4cbc4ee20ccdcccdbfc6472581eceed9_72_Sr4Ca2Al2Sn4

[ "Eu", "Gd", "Pr" ]

4

A2BC

Eu2GdPr

Pr1 Eu2 Gd1

3

[ 1, 1, 1 ]

3

[ [ 5.43692999, 0, 0 ], [ 0, 5.22690912, 0 ], [ 0, 0, 5.22690912 ] ]

agm001220358

[ [ 0, 0, 2.61345456 ], [ 0, 2.61345456, 0 ], [ 2.718464995, 0, 0 ], [ 2.718464995, 2.61345456, 2.61345456 ] ]

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

[ "Eu", "Eu", "Pr", "Gd" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.33091694, 0, 0 ], [ 0, 0.19360152, 0 ], [ 0, 0, 0.19360152 ] ]

-38.997353

[ -6.891, -6.891, -0.08, 7.098 ]

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

-7.390632

6.671813

pbe

true

6e30c89ce721c46fd5d8805e7dececb9_123_Pr1Eu2Gd1

[ "Br", "Cr", "Rb", "Sn" ]

10

A6B2CD

Br6CrRb2Sn

Rb2 Cr1 Sn1 Br6

4

[ 1, 1, 1 ]

3

[ [ 7.882457, 0, 0 ], [ 0, 7.882457, 0 ], [ 3.9412285, 3.9412285, 5.57984368 ] ]

agm004481690

[ [ 3.9412285, 3.9412285, 0 ], [ 3.9412284999999994, 3.9412284999999994, 2.6443851208289053 ], [ 7.882457, 7.882457, 2.935458559171094 ], [ 2.0744632562379, 2.0744632562379, 0 ], [ 5.8079937437621, 5.8079937437621, 0 ], [ 5.8079937437621, 2.0744632562379, 0 ], [ 2.0744632562379, 5.8079937437621, 0 ], [ 0, 0, 0 ], [ 7.882457, 3.9412285, 2.78992184 ], [ 3.9412285, 7.882457, 2.78992184 ] ]

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

[ "Cr", "Br", "Br", "Br", "Br", "Br", "Br", "Sn", "Rb", "Rb" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.2, 0.1 ]

[ [ 0.6140152, 0, 0 ], [ 0, 0.6140152, 0 ], [ 0, 0, 0.29396513 ] ]

-36.751351

[ 3.609, -0.014, -0.014, -0.014, -0.014, -0.014, -0.014, 0.043, 0.001, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00325534 ], [ 0, 0, -0.00325534 ], [ -0.00147825, -0.00147825, 0 ], [ 0.00147825, 0.00147825, 0 ], [ 0.00147825, -0.00147825, 0 ], [ -0.00147825, 0.00147825, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

4

2.528368

pbe

true

44c44c177d584e7865647a360d05b7c3_225_Rb2Cr1Sn1Br6

[ "Ge", "Sb", "V" ]

5

A3BC

GeSbV3

V3 Ge1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 4.99462153, 0, 0 ], [ 0, 4.99462153, 0 ], [ 0, 0, 4.99462153 ] ]

agm002618034

[ [ 0, 0, 0 ], [ 2.497310765, 2.497310765, 2.497310765 ], [ 0, 2.497310765, 0 ], [ 0, 0, 2.497310765 ], [ 2.497310765, 0, 0 ] ]

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

[ "Sb", "Ge", "V", "V", "V" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 5.200722, 0, 0 ], [ 0, 5.200722, 0 ], [ 0, 0, 5.200722 ] ]

-29.599576

[ -0.095, -0.196, 2.43, 2.43, 2.43 ]

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

8.066348

9.434688

pbe

true

9fba707721397f90a795b3e75f3be1bc_221_V3Ge1Sb1

[ "Ho", "Pr", "Tl" ]

19

A12B5C2

Ho12Pr5Tl2

Pr5 Ho12 Tl2

3

[ 1, 1, 1 ]

3

[ [ 9.37830786, 0, 0 ], [ -4.68915393, 11.06197189, -1.65022365 ], [ 0, -5.14391594, 6.64094408 ] ]

agm003371493

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

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Tl", "Tl" ]

2023-11-16 06:57:59

[ 0.631578947368421, 0.2631578947368421, 0.10526315789473684 ]

[ [ 0.72906935, 0, 0 ], [ 0, 0.74096775, -0.00356978 ], [ 0, -0.00356978, 0.7958153 ] ]

-83.295082

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

[ [ 0, 0.00318439, -0.00141201 ], [ 0, -0.00013479, -0.00069782 ], [ 0, 0, 0 ], [ 0, 0.00013479, 0.00069782 ], [ 0, -0.00318439, 0.00141201 ], [ 0, 0.00125378, 0.00003132 ], [ -0.001456, -0.00079171, -0.00288759 ], [ 0.001456, -0.00079171, -0.00288759 ], [ -0.00190702, 0.0010774, -0.00234835 ], [ 0.00190702, 0.0010774, -0.00234835 ], [ 0, 0.0001591, -0.00007559 ], [ 0, -0.0001591, 0.00007559 ], [ 0.00190702, -0.0010774, 0.00234835 ], [ -0.00190702, -0.0010774, 0.00234835 ], [ 0.001456, 0.00079171, 0.00288759 ], [ -0.001456, 0.00079171, 0.00288759 ], [ 0, -0.00125378, -0.00003132 ], [ 0.00299545, 0, 0 ], [ -0.00299545, 0, 0 ] ]

-0.000104

26.244774

pbe

true

e28d79992e3478338a3696755dc5f0d3_12_Pr5Ho12Tl2

[ "Cu", "H", "Ir", "Mn" ]

5

A2BCD

CuHIr2Mn

Mn1 Cu1 Ir2 H1

4

[ 1, 1, 1 ]

3

[ [ 3.90122121, 0, 0 ], [ 0, 3.90122121, 0 ], [ 0, 0, 3.76279926 ] ]

agm001665171

[ [ 0, 0, 1.88139963 ], [ 0, 1.950610605, 0 ], [ 1.950610605, 0, 0 ], [ 1.950610605, 1.950610605, 1.88139963 ], [ 0, 0, 0 ] ]

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

[ "Mn", "Ir", "Ir", "Cu", "H" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.67676294, 0, 0 ], [ 0, -0.67676294, 0 ], [ 0, 0, -0.88614625 ] ]

-33.977978

[ 3.176, 0.114, 0.114, 0.133, -0.009 ]

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

3.621877

4.692966

pbe

true

23d8def48babe508be92c0ef12223a83_123_Mn1Cu1Ir2H1

[ "N", "O", "Tc", "Ti" ]

5

A2BCD

N2OTcTi

Ti1 Tc1 N2 O1

4

[ 1, 1, 1 ]

3

[ [ 3.99127113, 0, 0 ], [ 0, 3.99127113, 0 ], [ 0, 0, 3.7070565 ] ]

agm001728540

[ [ 0, 1.995635565, 0 ], [ 1.995635565, 0, 0 ], [ 1.995635565, 1.995635565, 1.85352825 ], [ 0, 0, 1.85352825 ], [ 0, 0, 0 ] ]

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

[ "N", "N", "Tc", "O", "Ti" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.0304612, 0, 0 ], [ 0, 1.0304612, 0 ], [ 0, 0, 0.08106259 ] ]

-39.397956

[ -0.246, -0.246, 3.296, -0.015, 0.075 ]

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

2.98818

2.338789

pbe

true

defa47b6d5d958f9c60e75b716c3efb5_123_Ti1Tc1N2O1

[ "O", "P", "Zr" ]

26

A9B3C

O9P3Zr

Zr2 P6 O18

3

[ 1, 1, 1 ]

3

[ [ 6.30582211, 2e-8, 2.65350192 ], [ 2.84685149, 6.98687351, 2.05407413 ], [ -0.00186184, -0.12069375, 8.82379763 ] ]

agm005998499

[ [ 1.4911626068492383, 3.3556822770992643, 9.845116495646918 ], [ 5.954261714975719, 6.909465916737159, 7.7389633369398 ], [ 6.577060236485312, 3.669038529958827, 9.102597223731543 ], [ 6.388437352578137, 0.2359486538722646, 4.182876999931514 ], [ 2.7455192589060142, 6.625273390756855, 9.31479604551037 ], [ 2.609624902784005, 3.1921835148375304, 4.417264086345151 ], [ 4.393751332557901, 1.6667387808549652, 8.54934339107811 ], [ 4.851454096527281, 5.220522407789055, 4.757711843640827 ], [ 2.9557147677292477, 1.7360455937319252, 4.446662481814802 ], [ 2.48254490021942, 5.169135467719498, 9.087899058931828 ], [ 3.3411234680697137, 2.3729615641583, 9.359374768769342 ], [ 5.00820591864913, 5.926745194928147, 6.076652490329616 ], [ 1.1318121658234797, 0.23832672549003678, 6.655502063878473 ], [ 2.180235579964926, 3.7921103542976993, 3.112446887939121 ], [ 6.101200765603855, 4.700355082618593, 4.114668641900947 ], [ 3.979792153822285, 1.1465713297140228, 7.206218433424838 ], [ 8.06532217671668, 6.706858835349152, 7.019777065320558 ], [ 6.835298905026651, 3.153075205965513, 10.48641467630629 ], [ 5.994049838699407, 5.043827951919827, 8.937799416838216 ], [ 6.913866004801781, 1.6107380793488701, 4.484512450446285 ], [ 3.880944459153046, 3.991855924699207, 4.99674985470226 ], [ 4.90135061212457, 0.43807230245319323, 9.410372441634918 ], [ 5.646984189688198, 2.614867027898597, 8.292567718560628 ], [ 4.158877480913935, 6.1686506486612185, 3.682135849482264 ], [ 6.064248133040054, 0.1322227210442605, 2.6337746254477574 ], [ 1.605490904833037, 3.5653125823908574, 5.597868471696069 ] ]

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

[ "Zr", "Zr", "P", "P", "P", "P", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6923076923076923, 0.23076923076923078, 0.07692307692307693 ]

[ [ 0.73505753, 0.09894825, 0.12700677 ], [ 0.09894827, 0.3447595, -0.2351421 ], [ 0.12700677, -0.23514207, 0.48668128 ] ]

-198.080964

[ 0.733, 0.733, 0.015, 0.015, 0.017, 0.017, 0.002, 0.002, 0.002, 0.002, -0.005, -0.005, 0.001, 0.001, -0.004, -0.004, 0.001, 0.001, 0.002, 0.002, 0, 0, 0, 0, 0.003, 0.003 ]

[ [ 0.00172159, -0.00135216, -0.00160388 ], [ -0.00005684, -0.00135216, -0.00235225 ], [ 0.00163687, -0.00210298, -0.00102333 ], [ -0.0004127, -0.00210298, -0.0018858 ], [ -0.00021333, 0.00201721, 0.00367041 ], [ -0.00247518, 0.00201721, 0.00271861 ], [ -0.0011294, 0.00012485, 0.00100276 ], [ 0.00007263, 0.00012485, 0.00150857 ], [ 0.00081917, -0.00158912, 0.00089087 ], [ -0.00120967, -0.00158912, 0.00003713 ], [ 0.00086369, 0.00063214, -0.00112614 ], [ 0.00020136, 0.00063214, -0.00140485 ], [ -0.00096431, -0.0016231, 0.00127792 ], [ -0.00023953, -0.0016231, 0.00158291 ], [ -0.00345361, 0.0017066, 0.00030469 ], [ 0.00219666, 0.0017066, 0.00268234 ], [ 0.00184136, 0.00026158, 0.00148519 ], [ -0.00234925, 0.00026158, -0.00027823 ], [ -0.00041754, 0.00125387, 0.00098723 ], [ -0.00041395, 0.00125387, 0.00098874 ], [ -0.00078488, 0.00021986, -0.00211426 ], [ 0.00206042, 0.00021986, -0.00091695 ], [ -0.00164085, 0.00091428, -0.00052808 ], [ 0.00152474, 0.00091428, 0.000804 ], [ 0.00157508, -0.00046304, -0.00328488 ], [ 0.00124749, -0.00046304, -0.00342273 ] ]

2.003353

5.3316

pbe

true

853566b1f48b230ea95668003e97f0c8_9_Zr2P6O18

[ "As", "Au", "Co" ]

5

A3BC

AsAu3Co

Co1 As1 Au3

3

[ 1, 1, 1 ]

3

[ [ 4.75415201, 0, 0 ], [ 0, 4.75415201, 0 ], [ 0, 0, 4.75415201 ] ]

agm002453166

[ [ 0, 0, 0 ], [ 2.377076005, 2.377076005, 2.377076005 ], [ 0, 2.377076005, 0 ], [ 0, 0, 2.377076005 ], [ 2.377076005, 0, 0 ] ]

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

[ "Co", "As", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 3.6086063, 0, 0 ], [ 0, 3.6086063, 0 ], [ 0, 0, 3.6086063 ] ]

-17.064127

[ 1.788, 0.062, 0.044, 0.115, 0.003 ]

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

2.048087

5.807911

pbe

true

3954506ca4497333509fe28b06a53c90_221_Co1As1Au3

[ "Cu", "In", "Na", "Sn" ]

4

ABCD

CuInNaSn

Na1 In1 Cu1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 4.94708949, 0, 0 ], [ 2.47354475, 4.28430517, 0 ], [ 2.47354475, 1.42810172, 4.03928165 ] ]

agm001332532

[ [ 7.420634242499999, 4.2843051674999995, 3.0294612375000005 ], [ 4.947089495, 2.856203445, 2.019640825 ], [ 2.4735447475, 1.4281017225, 1.0098204125 ], [ 0, 0, 0 ] ]

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

[ "Na", "Sn", "Cu", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.8858144, 0, 0 ], [ 0, -1.8858144, 0 ], [ 0, 0, -1.8858144 ] ]

-11.84389

[ 0, 0, 0, 0 ]

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

-0

1.795165

pbe

true

772666b721b594782a3a93c963882acb_216_Na1In1Cu1Sn1

[ "Be", "Co", "Pa" ]

4

A2BC

Be2CoPa

Pa1 Be2 Co1

3

[ 1, 1, 1 ]

3

[ [ 3.66974595, 0, 0 ], [ 1.83487297, 3.17809322, 0 ], [ 1.83487297, 1.05936441, 4.72072885 ] ]

agm001993938

[ [ 5.504618936366292, 3.178093232576082, 2.8075657251881787 ], [ 1.834872953633708, 1.059364397423918, 1.9131631248118215 ], [ 0, 0, 0 ], [ 3.669745945, 2.118728815, 2.360364425 ] ]

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

[ "Be", "Be", "Pa", "Co" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.1870487, 0, 0 ], [ 0, 1.1870487, 0 ], [ 0, 0, 0.7488483 ] ]

-24.385549

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00303574 ], [ 0, 0, -0.00303574 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000065

4.465703

pbe

true

baed427f20ef2c763b74774717c20214_166_Pa1Be2Co1

[ "Be", "Cd" ]

4

A3B

BeCd3

Be1 Cd3

2

[ 1, 1, 1 ]

3

[ [ 5.30239379, -0.01918662, 0.02199947 ], [ 4.50990445, 2.78863942, 0.02199947 ], [ 2.26383083, 0.63895048, 5.21514974 ] ]

agm003825033

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

[ "Be", "Cd", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 8.297204, -0.21135733, -0.04072355 ], [ -0.21135733, 8.986399, -0.01149394 ], [ -0.04072343, -0.0114939, 8.918979 ] ]

-5.278531

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.0024182, 0.00068252, 0.00079267 ], [ -0.0024182, -0.00068252, -0.00079267 ] ]

0.000001

1.095674

pbe

true

9d9459de6b5e8229f4dbe261d7109022_12_Be1Cd3

[ "Cr", "Mg" ]

6

A5B

CrMg5

Mg5 Cr1

2

[ 1, 1, 1 ]

3

[ [ 3.36357488, 0, 0 ], [ 0, 3.36357488, 0 ], [ 0, 0, 11.25473097 ] ]

agm005427770

[ [ 0, 0, 7.233232930135357 ], [ 1.68178744, 1.68178744, 9.210138692672615 ], [ 0, 0, 0 ], [ 1.68178744, 1.68178744, 2.044592277327386 ], [ 0, 0, 4.021498039864643 ], [ 1.68178744, 1.68178744, 5.627365485 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Mg", "Cr" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 0.47211277, 0, 0 ], [ 0, 0.47211277, 0 ], [ 0, 0, 0.6380277 ] ]

-16.508327

[ -0.023, -0.002, -0.004, -0.002, -0.023, 3.437 ]

[ [ 0, 0, 0.00425607 ], [ 0, 0, -0.01829994 ], [ 0, 0, 0 ], [ 0, 0, 0.01829994 ], [ 0, 0, -0.00425607 ], [ 0, 0, 0 ] ]

3.693245

2.827496

pbe

true

3da37d863780449bad7f1f1a0ca36d18_123_Mg5Cr1

[ "Mg", "Ti" ]

16

AB

MgTi

Mg8 Ti8

2

[ 1, 1, 1 ]

3

[ [ 4.86434029, 0, 0 ], [ 0, 5.95435709, 0 ], [ 0, 0, 10.69456806 ] ]

agm005235298

[ [ 0, 0, 3.6080830006672375 ], [ 0, 0, 8.775047522792786 ], [ 0, 4.4701427218283065, 0.8950817668360194 ], [ 0, 1.4842143681716935, 0.8950817668360194 ], [ 2.432170145, 4.461392913171694, 9.79948629316398 ], [ 2.432170145, 2.977178545, 1.9195205372072135 ], [ 2.432170145, 2.977178545, 7.086485059332762 ], [ 2.432170145, 1.4929641768283066, 9.79948629316398 ], [ 0, 4.408803674091388, 6.137469302421996 ], [ 0, 2.977178545, 3.6832456013954045 ], [ 0, 2.977178545, 8.617868065721119 ], [ 0, 1.545553415908612, 6.137469302421996 ], [ 2.432170145, 0, 2.076699994278881 ], [ 2.432170145, 0, 7.011322458604596 ], [ 2.432170145, 4.5227319609086125, 4.557098757578004 ], [ 2.432170145, 1.4316251290913882, 4.557098757578004 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 2.3570254, 0, 0 ], [ 0, 2.2924473, 0 ], [ 0, 0, 1.9999532 ] ]

-73.598851

[ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.003, -0.001, 0, -0.001, 0.003, 0, 0 ]

[ [ 0, 0, 0.00072275 ], [ 0, 0, -0.00353341 ], [ 0, -0.00118372, -0.00029908 ], [ 0, 0.00118372, -0.00029908 ], [ 0, 0.00118372, 0.00029908 ], [ 0, 0, 0.00353341 ], [ 0, 0, -0.00072275 ], [ 0, -0.00118372, 0.00029908 ], [ 0, 0.00041496, -0.0013938 ], [ 0, 0, 0.00257807 ], [ 0, 0, 0.00286371 ], [ 0, -0.00041496, -0.0013938 ], [ 0, 0, -0.00286371 ], [ 0, 0, -0.00257807 ], [ 0, -0.00041496, 0.0013938 ], [ 0, 0.00041496, 0.0013938 ] ]

0.005682

15.747272

pbe

true

c6423e4f1d84f28a77e48af5653d78a0_59_Mg8Ti8

[ "Ru", "W" ]

8

A3B

RuW3

Ru2 W6

2

[ 1, 1, 1 ]

3

[ [ 5.014971, 0, 0 ], [ 0, 5.014971, 0 ], [ 0, 0, 5.014971 ] ]

agm005498222

[ [ 0, 0, 0 ], [ 2.5074855, 2.5074855, 2.5074855 ], [ 0, 1.25374275, 2.5074855 ], [ 0, 3.7612282500000003, 2.5074855 ], [ 1.25374275, 2.5074855, 0 ], [ 2.5074855, 0, 1.25374275 ], [ 2.5074855, 0, 3.7612282500000003 ], [ 3.7612282500000003, 2.5074855, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 11.075168, 0, 0 ], [ 0, 11.075168, 0 ], [ 0, 0, 11.075168 ] ]

-95.609356

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

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

0.000028

10.865345

pbe

true

5b59078f03c1de8a45b570b4ff22d8cb_223_Ru2W6

[ "Eu", "Pt", "Sr" ]

4

A2BC

EuPt2Sr

Sr1 Eu1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 3.63980614, 0, 0 ], [ 0, 3.63980614, 0 ], [ 0, 0, 7.30359264 ] ]

agm001119569

[ [ 1.81990307, 1.81990307, 0 ], [ 1.81990307, 1.81990307, 3.65179632 ], [ 0, 0, 5.616633644227776 ], [ 0, 0, 1.686958995772224 ] ]

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

[ "Eu", "Sr", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.4450374, 0, 0 ], [ 0, 4.4450374, 0 ], [ 0, 0, 4.224583 ] ]

-27.318746

[ 6.689, 0.007, -0.053, -0.053 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.01220001 ], [ 0, 0, -0.01220001 ] ]

6.792586

14.223925

pbe

true

4b1ee98f735c40e44806102fd32e1116_123_Sr1Eu1Pt2

[ "Lu", "Th", "Zr" ]

4

A2BC

LuThZr2

Lu1 Th1 Zr2

3

[ 1, 1, 1 ]

3

[ [ 3.93689391, 0, 0 ], [ 0, 3.93689391, 0 ], [ 0, 0, 6.90230128 ] ]

agm001159047

[ [ 1.968446955, 1.968446955, 0 ], [ 0, 0, 5.003568479972742 ], [ 0, 0, 1.8987328000272576 ], [ 1.968446955, 1.968446955, 3.45115064 ] ]

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

[ "Lu", "Zr", "Zr", "Th" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.1853895, 0, 0 ], [ 0, 2.1853895, 0 ], [ 0, 0, 2.2797449 ] ]

-28.620559

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00466831 ], [ 0, 0, 0.00466831 ], [ 0, 0, 0 ] ]

-0.000039

5.409049

pbe

true

c0bd8fdc606b0068ddd0b14fda59040a_123_Lu1Th1Zr2

[ "O", "Sc", "Zr" ]

8

A2BC

OSc2Zr

Zr2 Sc4 O2

3

[ 1, 1, 1 ]

3

[ [ 3.19425076, 0, 0 ], [ -1.59712589, 2.76630216, 0 ], [ 0, 0, 15.87221659 ] ]

agm005740009

[ [ -0.000001937125550061063, 1.84420236210072, 11.9041624425 ], [ 1.5971268071255498, 0.92209979789928, 3.9680541475 ], [ -0.000001937125550061063, 1.84420236210072, 6.639435655510411 ], [ 1.5971268071255498, 0.92209979789928, 9.232780934489588 ], [ 1.5971268071255498, 0.92209979789928, 14.575543950510413 ], [ -0.000001937125550061063, 1.84420236210072, 1.296672639489589 ], [ 0, 0, 7.936108295 ], [ 0, 0, 0 ] ]

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

[ "Zr", "Zr", "Sc", "Sc", "Sc", "Sc", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.57994765, -1.1e-7, 0 ], [ -1.1e-7, 0.5799476, 0 ], [ 0, 0, 0.56096333 ] ]

-64.146993

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00073258 ], [ 0, 0, 0.00073258 ], [ 0, 0, -0.00073258 ], [ 0, 0, 0.00073258 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000002

5.487479

pbe

true

c5d9f7fb4503f1914c2d05c107b08140_194_Zr2Sc4O2