LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Fe", "Pa", "Sb" ]

11

A5B4C2

Fe2Pa4Sb5

Pa4 Fe2 Sb5

3

[ 1, 1, 1 ]

3

[ [ 3.80964384, 0, 0 ], [ 0, 7.62963403, -0.47037485 ], [ 0, 0.39946345, 8.93275426 ] ]

agm005659560

[ [ 1.90482192, 1.8219371308418688, 3.7789334273458044 ], [ 1.90482192, 6.092867483189928, 0.8632048206519959 ], [ 1.90482192, 6.207160349158132, 4.683445982654195 ], [ 1.90482192, 1.9362299968100716, 7.599174589348003 ], [ 0, 6.9071322266997965, 2.943381973499166 ], [ 0, 1.1219652533002031, 5.518997436500833 ], [ 0, 3.7112842765495238, 5.7150693662403445 ], [ 0, 7.012376894390683, 7.097041028513774 ], [ 0, 3.814817015, -0.235187425 ], [ 0, 1.016720585609317, 1.3653383814862246 ], [ 0, 4.317813203450477, 2.7473100437596547 ] ]

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

[ "Pa", "Pa", "Pa", "Pa", "Fe", "Fe", "Sb", "Sb", "Sb", "Sb", "Sb" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.36363636363636365, 0.45454545454545453 ]

[ [ 0.9857318, 0, 0 ], [ 0, 1.0262835, -0.03045593 ], [ 0, -0.0304561, 0.94957995 ] ]

-79.642218

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

[ [ 0, 0.00000874, 0.00066245 ], [ 0, 0.00193852, -0.00031247 ], [ 0, -0.00000874, -0.00066245 ], [ 0, -0.00193852, 0.00031247 ], [ 0, 0.00058509, 0.00034053 ], [ 0, -0.00058509, -0.00034053 ], [ 0, 0.0009224, 0.00038156 ], [ 0, 0.00222047, -0.00366376 ], [ 0, 0, 0 ], [ 0, -0.00222047, 0.00366376 ], [ 0, -0.0009224, -0.00038156 ] ]

-0.000001

9.85699

pbe

true

54b2676f5ee82a026dac6c4484d49788_10_Pa4Fe2Sb5

[ "Co", "La", "Tm" ]

12

A3B2C

Co2La3Tm

La6 Tm2 Co4

3

[ 1, 1, 1 ]

3

[ [ 3.96661428, 7.4e-7, 0.82393878 ], [ 1.77051265, 8.30665933, 1.43659464 ], [ -0.08319453, 0.10883357, 10.36229868 ] ]

agm005688962

[ [ 0.29896575554723825, 0.7235827212507753, 8.522423501875515 ], [ 5.3549666444527615, 7.691910918749225, 4.100408598124486 ], [ 3.8735719195658453, 5.719947580302954, 11.233689998392352 ], [ 1.7803604804341546, 2.695546059697047, 1.3891421016076488 ], [ 4.632379948067042, 6.752286799292467, 7.579954925825408 ], [ 1.0215524519329584, 1.6632068407075329, 5.042877174174593 ], [ 2.442805629594372, 3.6274661615047212, 8.161221799247453 ], [ 3.2111267704056274, 4.788027478495279, 4.461610300752546 ], [ 4.066844641269305, 3.2569194001625217, 10.302978931658817 ], [ 1.587087758730695, 5.158574239837479, 2.319853168341183 ], [ 2.650162238077004, 1.1258536344125398, 7.162466025865319 ], [ 3.0037701619229957, 7.28964000558746, 5.460366074134682 ] ]

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

[ "La", "La", "La", "La", "La", "La", "Tm", "Tm", "Co", "Co", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ [ 1.101372, 0.00933335, 0.00017379 ], [ 0.00933297, 1.2317386, -0.04493675 ], [ 0.00017379, -0.04493859, 1.1007656 ] ]

-68.203473

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

[ [ -0.00014772, 0.00259032, 0.0007113 ], [ 0.00014772, -0.00259032, -0.0007113 ], [ 0.00023204, 0.00077394, -0.0011173 ], [ -0.00023204, -0.00077394, 0.0011173 ], [ 0.00053416, 0.0001843, -0.00257199 ], [ -0.00053416, -0.0001843, 0.00257199 ], [ 0.00089046, -0.00314363, -0.00428762 ], [ -0.00089046, 0.00314363, 0.00428762 ], [ -0.00038936, -0.00062309, 0.00187479 ], [ 0.00038936, 0.00062309, -0.00187479 ], [ -0.0005371, -0.00423517, 0.00258616 ], [ 0.0005371, 0.00423517, -0.00258616 ] ]

0

12.992535

pbe

true

aa5780dfa486a87976e36d5246ef3694_12_La6Tm2Co4

[ "As", "Fe", "O", "Pd" ]

12

A8B2CD

As2FeO8Pd

Fe1 As2 Pd1 O8

4

[ 1, 1, 1 ]

3

[ [ 5.6731639, 0.22013336, 0 ], [ -2.31888158, 5.18228092, 0 ], [ -1.67714116, -2.70120714, 4.70360764 ] ]

agm004888845

[ [ -1.15944079, 2.59114046, 2.35180382 ], [ 2.8365819500000002, 0.11006668000000008, 2.35180382 ], [ 1.6771411599999997, 2.70120714, 0 ], [ 0, 0, 0 ], [ 1.4455177682555298, -0.49049777454940885, 1.4867913724291346 ], [ 0.3000088264466153, 2.233725060017936, 0.9233752344926733 ], [ 0.19180311449347215, -1.4416117850371575, 3.780232405507327 ], [ 2.915287276622908, -1.4030567557082179, 3.216816267570866 ], [ 3.0542735167422, 3.1686891681592546, 0.9233752344926733 ], [ 4.227646075012831, 0.7106311323480752, 1.4867913724291346 ], [ 2.7578766001882755, 1.6231901675310267, 3.216816267570866 ], [ -0.19180305776183332, 1.4416117872384908, 3.780232405507327 ] ]

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

[ "Fe", "As", "As", "Pd", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.08333333333333333, 0.6666666666666666, 0.08333333333333333 ]

[ [ 0.93773884, -0.20253721, 0 ], [ -0.20253721, 0.7372845, 0 ], [ 0, 0, 1.0634913 ] ]

-69.457898

[ 4.33, 0, 0.032, -0.67, -0.008, -0.012, -0.012, -0.008, -0.012, -0.008, -0.008, -0.012 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00308557, -0.00112491, -0.00202803 ], [ 0.00128326, -0.0034239, -0.00289626 ], [ -0.00363787, -0.00036844, 0.00289626 ], [ 0.00036031, -0.00326441, 0.00202803 ], [ -0.00128326, 0.0034239, -0.00289626 ], [ 0.00308557, 0.00112491, -0.00202803 ], [ -0.00036031, 0.00326441, 0.00202803 ], [ 0.00363787, 0.00036844, 0.00289626 ] ]

3.614367

4.742292

pbe

true

36655f24e50968f7fbdbc90947db9818_119_Fe1As2Pd1O8

[ "As", "Hg", "Nb", "Re" ]

5

A2BCD

AsHgNbRe2

Nb1 Re2 Hg1 As1

4

[ 1, 1, 1 ]

3

[ [ 4.58361184, 0, 0 ], [ 0, 4.73634522, 0 ], [ 0, 0, 4.58361184 ] ]

agm001444555

[ [ 0, 0, 2.29180592 ], [ 2.29180592, 0, 0 ], [ 0, 2.36817261, 0 ], [ 0, 0, 0 ], [ 2.29180592, 2.36817261, 2.29180592 ] ]

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

[ "Re", "Re", "Nb", "As", "Hg" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 8.254135, 0, 0 ], [ 0, 8.704297, 0 ], [ 0, 0, 8.254135 ] ]

-33.514152

[ 0, 0, 0, 0, 0 ]

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

-0

5.001765

pbe

true

73969285ef68a86be218133a1695f1ab_123_Nb1Re2Hg1As1

[ "Au", "Hf", "Mn", "Pd" ]

4

ABCD

AuHfMnPd

Hf1 Mn1 Pd1 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.62144761, 0, 0 ], [ 2.31072381, 4.00229103, 0 ], [ 2.31072381, 1.33409701, 3.77339617 ] ]

agm001375006

[ [ 6.9321714225, 4.00229103, 2.8300471275 ], [ 2.3107238074999996, 1.33409701, 0.9433490425 ], [ 4.621447614999999, 2.66819402, 1.886698085 ], [ 0, 0, 0 ] ]

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

[ "Hf", "Mn", "Au", "Pd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.271449, 0, 0 ], [ 0, 5.271449, 0 ], [ 0, 0, 5.271449 ] ]

-29.044391

[ -0.036, 3.885, 0.019, 0.098 ]

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

4.200898

3.275511

pbe

true

539aefc1ce11c131aa3425f3564fc61a_216_Hf1Mn1Pd1Au1

[ "Rb", "Sn" ]

4

AB

RbSn

Rb2 Sn2

2

[ 1, 1, 1 ]

3

[ [ 5.795434, 0, -0.22902753 ], [ 0, 4.61399363, 0 ], [ -2.62406419, 0, 7.00107012 ] ]

agm001418012

[ [ 3.1330916270274205, 3.4604952225000005, 5.909663951558789 ], [ 0.03827818297257977, 1.1534984075, 0.8623786384412105 ], [ 0.19199054397746151, 1.1534984075, 4.850758795108339 ], [ 2.979379266022539, 3.4604952225000005, 1.9212837948916601 ] ]

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

[ "Sn", "Sn", "Rb", "Rb" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 2.2933125, 0, -0.07957532 ], [ 0, 1.4592191, 0 ], [ -0.07957504, 0, 0.6270258 ] ]

-10.738268

[ 0, 0, 0, 0 ]

[ [ 0.00570617, 0, 0.03027392 ], [ -0.00570617, 0, -0.03027392 ], [ 0.00026606, 0, 0.0067179 ], [ -0.00026606, 0, -0.0067179 ] ]

0

2.584374

pbe

true

b49ae06128dd0909e56c9caf8b6b3e60_11_Rb2Sn2

[ "S", "Sb" ]

8

A3B

S3Sb

Sb2 S6

2

[ 1, 1, 1 ]

3

[ [ 3.62044164, 2e-8, 0 ], [ 1.8e-7, 5.85660493, 0 ], [ 0, 0, 22.07783819 ] ]

agm2000127987

[ [ 1.810220656569078, 2.9283022407358015, 9.73351679532356 ], [ 1.448176674e-7, 5.8566050099999994e-8, 12.344321173898061 ], [ 1.8102207779911388, 0.9891145787394383, 14.577838037978797 ], [ 5.960002319999999e-8, 1.9391877205624128, 7.499999931242823 ], [ 3.620441760399977, 3.917417229437586, 7.499999931242823 ], [ 1.8102210420088596, 4.867490312694512, 14.577838258757179 ], [ 1.624088328e-7, 2.9283024650000002, 11.557787149460216 ], [ 1.8102208562044237, 2.442641974e-7, 10.520051261318168 ] ]

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

[ "Sb", "Sb", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 0.05925522, 0, 0 ], [ 0, 0.01620898, 0 ], [ 0, 0, -0.287272 ] ]

-32.221225

[ -0.005, -0.005, 0.072, 0.072, 0.072, 0.072, -0.004, -0.004 ]

[ [ 0, 0, 0.00218426 ], [ 0, 0, -0.00218426 ], [ 0, 0.00189102, -0.0021712 ], [ 0, -0.00189102, 0.0021712 ], [ 0, 0.00189102, 0.0021712 ], [ 0, -0.00189102, -0.0021712 ], [ 0, 0, 0.00324581 ], [ 0, 0, -0.00324581 ] ]

0.451047

6.339398

pbe

true

9fde8fa9b2f62f1bc8ff81bfdaadd987_59_Sb2S6

[ "Te", "Tl" ]

14

A4B3

Te3Tl4

Tl8 Te6

2

[ 1, 1, 1 ]

3

[ [ 6.97194638, 0.00000401, 0 ], [ 0.00000724, 11.63201982, 0 ], [ 0, 0, 18.40565951 ] ]

agm2000024612

[ [ 1.7425274835585667, 8.722964914242077, 8.218932218818562 ], [ 5.229426206160897, 2.9090589157579636, 8.218932402875158 ], [ 5.22850053542769, 8.725068476262877, 8.218933139101537 ], [ 1.7434530148528464, 2.906955353737084, 8.218933139101537 ], [ 0.00000362, 5.81600991, 11.031591788443047 ], [ 3.4859804997193917, 11.632021708679842, 11.03159160438645 ], [ 0, 0, 7.625932238744554 ], [ 3.4859768100000004, 5.816011915, 7.625932422801149 ], [ 3.4856023809803527, 7.215154297207076, 10.72111003118757 ], [ 3.486351239019648, 4.416869532792925, 10.72111003118757 ], [ 6.971576961236565, 10.232882145282115, 10.72110966307438 ], [ 0.00037665876343560004, 1.3991416847178837, 10.72110966307438 ], [ 0.0000036200000724000006, 5.816010026320199, 7.882199021573756 ], [ 3.48597319, 0.000002005, 7.882199205630352 ] ]

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

[ "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.5714285714285714 ]

[ [ 0.7006175, -0.00004526, 0 ], [ -0.00004521, 0.70716065, 0 ], [ 0, 0, -0.17595707 ] ]

-39.429707

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

[ [ -0.00035841, 0.00118009, 0.00157983 ], [ 0.00035841, -0.00118009, 0.00157983 ], [ -0.00035845, -0.00117817, 0.0015768 ], [ 0.00035845, 0.00117817, 0.0015768 ], [ 0, 0, 0.00109279 ], [ 0, 0, 0.00109342 ], [ 0, 0, 0.00202158 ], [ 0, 0, 0.00202227 ], [ 0.00027329, 0.00200476, -0.00203734 ], [ -0.00027329, -0.00200476, -0.00203734 ], [ 0.00027767, -0.00201279, -0.00203658 ], [ -0.00027767, 0.00201279, -0.00203658 ], [ 0, 0, -0.00219689 ], [ 0, 0, -0.00219858 ] ]

0

1.672301

pbe

true

3ee9cc1cfddedcb886e1ce338309138b_35_Tl8Te6

[ "Ac", "Tb", "Zn" ]

4

A2BC

Ac2TbZn

Ac2 Tb1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 3.89319761, 0, 0 ], [ 0, 3.89319761, 0 ], [ 0, 0, 9.09411062 ] ]

agm001139982

[ [ 0, 0, 7.140279421380923 ], [ 0, 0, 1.9538311986190775 ], [ 1.946598805, 1.946598805, 4.54705531 ], [ 1.946598805, 1.946598805, 0 ] ]

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

[ "Ac", "Ac", "Tb", "Zn" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.8300917, 0, 0 ], [ 0, 0.8300917, 0 ], [ 0, 0, 0.9177097 ] ]

-14.477303

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00184726 ], [ 0, 0, -0.00184726 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

4.243419

pbe

true

4122546a5dfcac1e8ae5671440e519a2_123_Ac2Tb1Zn1

[ "Al", "Cs", "In" ]

4

A2BC

AlCsIn2

Cs1 Al1 In2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.9857934, 3.9857934 ], [ 3.9857934, 0, 3.9857934 ], [ 3.9857934, 3.9857934, 0 ] ]

agm002635850

[ [ 3.9857934, 3.9857934, 3.9857934 ], [ 0, 0, 0 ], [ 1.9928967, 1.9928967, 1.9928967 ], [ 5.9786901, 5.9786901, 5.9786901 ] ]

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

[ "Cs", "Al", "In", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.644626, 0, 0 ], [ 0, 2.644626, 0 ], [ 0, 0, 2.644626 ] ]

-8.870838

[ 0, 0, 0, 0 ]

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

0

1.024347

pbe

true

7aa6d11fe90e3be26c8641b8e56e4015_225_Cs1Al1In2

[ "Au", "Ce", "Li" ]

4

A2BC

AuCe2Li

Li1 Ce2 Au1

3

[ 1, 1, 1 ]

3

[ [ 5.19478677, 0, 0 ], [ 2.59739339, 4.49850539, -0.00025972 ], [ 2.59739339, 1.49920823, 4.2416012 ] ]

agm002157405

[ [ 2.5973933875000004, 1.499428405, 1.06033537 ], [ 7.792180160000005, 4.498493692283112, -0.00023655970948560003 ], [ 5.1947867749999945, 2.998868507716888, 2.1206475797094853 ], [ 7.792180162500001, 4.498285215, 3.1810061099999998 ] ]

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

[ "Au", "Ce", "Ce", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 1.0428369, 0, 0 ], [ 0, 0.16176605, -0.6104846 ], [ 0, -0.61048245, 0.5731141 ] ]

-17.660506

[ 0.01, 0.791, 0.791, 0.012 ]

[ [ 0, 0, 0 ], [ 0, 0.00006632, 0.00007794 ], [ 0, -0.00006632, -0.00007794 ], [ 0, 0, 0 ] ]

2.039691

14.424443

pbe

true

422538231cbc27e22d5e0aea43542c26_225_Li1Ce2Au1

[ "Au", "O", "Ti" ]

10

A3BC

AuOTi3

Ti6 Au2 O2

3

[ 1, 1, 1 ]

3

[ [ 5.49249828, 0, 0 ], [ 0, 5.49249828, 0 ], [ 2.74624914, 2.74624914, 5.46139584 ] ]

agm003131624

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

[ "Au", "Au", "O", "O", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.09792034, 0, 0 ], [ 0, 0.09792034, 0 ], [ 0, 0, 1.0924745 ] ]

-71.437833

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

[ [ 0, 0, -0.01488668 ], [ 0, 0, 0.01488668 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.02046239, 0, 0.01113011 ], [ 0, -0.02046239, -0.01113011 ], [ 0, 0.02046239, -0.01113011 ], [ -0.02046239, 0, 0.01113011 ], [ 0, 0, -0.00047452 ], [ 0, 0, 0.00047452 ] ]

0.000028

8.126519

pbe

true

8a18469f0a5f5d22e084c00f7dd4e723_119_Ti6Au2O2

[ "Fe", "Ge", "Mn" ]

18

A5B3C

Fe5Ge3Mn

Mn2 Fe10 Ge6

3

[ 1, 1, 1 ]

3

[ [ 5.00491995, 0.00065549, 0.00072651 ], [ 0.00092745, 6.11719189, -3.53158346 ], [ -0.00131456, -0.0005604, 7.06310837 ] ]

agm005970208

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

[ "Mn", "Mn", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.5555555555555556, 0.3333333333333333, 0.1111111111111111 ]

[ [ 9.345391, -0.0180906, 0.0073879 ], [ -0.01809003, 9.143664, 0.00469828 ], [ 0.0073877, 0.00469764, 9.156876 ] ]

-131.971144

[ 2.6, -1.256, 2.634, 1.933, 2.634, 1.933, 1.262, 1.263, 1.265, 1.262, 1.263, 1.265, -0.067, -0.067, -0.068, -0.067, -0.067, -0.068 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00000312, 0.00010212, 0.0003636 ], [ -0.00007668, -0.00019289, -0.00081702 ], [ -0.00000312, -0.00010212, -0.0003636 ], [ 0.00007668, 0.00019289, 0.00081702 ], [ -0.00608559, 0.00018997, 0.0003776 ], [ -0.00507588, -0.0003096, -0.00008256 ], [ -0.00355452, -0.00012007, 0.000172 ], [ 0.00608559, -0.00018997, -0.0003776 ], [ 0.00507588, 0.0003096, 0.00008256 ], [ 0.00355452, 0.00012007, -0.000172 ], [ -0.00094606, 0.00004506, -0.00007358 ], [ -0.00175024, 0.00021656, 0.00014821 ], [ -0.00283494, -0.00017713, 0.00026379 ], [ 0.00094606, -0.00004506, 0.00007358 ], [ 0.00175024, -0.00021656, -0.00014821 ], [ 0.00283494, 0.00017713, -0.00026379 ] ]

17.502165

15.493049

pbe

true

f5b3c73435ddd73d3ce7bbc14cfb5408_162_Mn2Fe10Ge6

[ "Hf", "Nd", "Se", "Tl" ]

11

A6B2C2D

HfNd2Se6Tl2

Nd2 Hf1 Tl2 Se6

4

[ 1, 1, 1 ]

3

[ [ 7.19536406, 0.00569262, 0.05523708 ], [ -3.55141156, 6.25785685, 0.05523708 ], [ -1.31026173, -2.25219434, 7.75437203 ] ]

agm004584866

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

[ "Nd", "Nd", "Hf", "Tl", "Tl", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.09090909090909091, 0.18181818181818182, 0.5454545454545454, 0.18181818181818182 ]

[ [ 0.85218203, 0.03833822, -0.0072071 ], [ 0.03833822, 0.8957771, -0.0123882 ], [ -0.0072071, -0.0123882, 0.9284949 ] ]

-59.99931

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

[ [ 0.00099875, -0.00058105, 0 ], [ -0.00099875, 0.00058105, 0 ], [ 0, 0, 0 ], [ 0.00290872, -0.00169221, 0 ], [ -0.00290872, 0.00169221, 0 ], [ 0.00021668, 0.00037244, -0.00380213 ], [ -0.00008559, -0.00511981, -0.00562162 ], [ -0.00021668, -0.00037244, 0.00380213 ], [ -0.00440842, -0.00260491, -0.00562162 ], [ 0.00008559, 0.00511981, 0.00562162 ], [ 0.00440842, 0.00260491, 0.00562162 ] ]

0

-0.000448

pbe

true

6a0d4831219f5847c68995ac379a4fbf_12_Nd2Hf1Tl2Se6

[ "Gd", "Sc", "Y" ]

3

ABC

GdScY

Gd1 Y1 Sc1

3

[ 1, 1, 1 ]

3

[ [ 3.51744952, 0, 0 ], [ 0, 3.51744952, 0 ], [ -1.75872476, -1.75872476, 7.20589308 ] ]

agm001831437

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

[ "Y", "Sc", "Gd" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.5672874, 0, 0 ], [ 0, 2.5672874, 0 ], [ 0, 0, 2.6643524 ] ]

-26.725258

[ -0.079, -0.035, 7.223 ]

[ [ 0, 0, -0.00493635 ], [ 0, 0, 0.00145825 ], [ 0, 0, 0.0034781 ] ]

7.30948

4.93406

pbe

true

f76e4a6e9bfcf276e643480c12127aa2_107_Gd1Y1Sc1

[ "Al", "Rh" ]

7

A4B3

Al4Rh3

Al4 Rh3

2

[ 1, 1, 1 ]

3

[ [ 1.444278629, 0.833854655, 14.182678206 ], [ -1.444278629, 0.833854655, 14.182678206 ], [ 0, -1.667709311, 14.182678206 ] ]

oqmd-5836298

[ [ -3.549294365038629e-19, 3.8818349832430977e-17, 5.91213 ], [ -6.430317883546064e-18, 1.5109783152087933e-17, 12.19316 ], [ 3.7083936928422434e-17, 7.613727548001682e-17, 30.354869999999995 ], [ 1.0194406624664952e-16, 1.2638569872074946e-16, 36.63589999999999 ], [ 0, 0, 0 ], [ -4.717459563066285e-17, 1.31959237455424e-16, 18.15414 ], [ 2.8503378349069435e-17, 1.442671135602721e-16, 24.393889999999995 ] ]

[{"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"]}]

[ "Al", "Al", "Al", "Al", "Rh", "Rh", "Rh" ]

2024-11-01 00:00:00

[ 0.5714285714285714, 0.42857142857142855 ]

[ [ 8.2878131, 0, 0 ], [ 0, 8.2878131, 0 ], [ 0, 0, -8.27546918 ] ]

-41.3096

[ 0, 0, 0, 0, -0.018, 0.01, 0.01 ]

[ [ 0, 0, 0.099247 ], [ 0, 0, -0.005246 ], [ 0, 0, 0.005246 ], [ 0, 0, -0.099247 ], [ 0, 0, 0 ], [ 0, 0, -0.060363 ], [ 0, 0, 0.060363 ] ]

0.004187

null

pbe

false

1c1d240c583a600c8a1fe6e64f738cf9_166_Al4Rh3

[ "Cl", "Sn" ]

12

A2B

Cl2Sn

Sn4 Cl8

2

[ 1, 1, 1 ]

3

[ [ 12.09028634, 0, 0 ], [ 0, 5.67472103, 0 ], [ 0, 0, 19.43549803 ] ]

agm2000012671

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

[ "Sn", "Sn", "Sn", "Sn", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 0.23150001, 0, 0 ], [ 0, 0.22472084, -0.01181984 ], [ 0, -0.01181969, -0.20805234 ] ]

-42.340108

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

[ [ -0.00076853, 0.00142341, -0.00252305 ], [ -0.00076853, -0.00142341, 0.00252305 ], [ 0.00473659, 0.00291548, -0.000568 ], [ 0.00473659, -0.00291548, 0.000568 ], [ 0.00008791, 0.00223944, 0.0019822 ], [ 0.00008791, -0.00223944, -0.0019822 ], [ -0.00213032, 0.00241777, -0.00340473 ], [ -0.00213032, -0.00241777, 0.00340473 ], [ -0.0008789, 0.00183764, -0.00283725 ], [ -0.0008789, -0.00183764, 0.00283725 ], [ -0.00104675, -0.00152675, 0.00031149 ], [ -0.00104675, 0.00152675, -0.00031149 ] ]

0.000011

0

pbe

true

40a150a86267f15d0bb21f79f2f2b653_4_Sn4Cl8

[ "Np", "Ru", "Yb" ]

3

ABC

NpRuYb

Np1 Ru1 Yb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.31564705, 3.31564705 ], [ 3.31564705, 0, 3.31564705 ], [ 3.31564705, 3.31564705, 0 ] ]

oqmd-5562952

[ [ 0, 0, 0 ], [ 4.973470000000001, 4.973470000000001, 4.973470000000004 ], [ 3.31565, 3.31565, 3.31565 ] ]

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

[ "Np", "Ru", "Yb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -14.78367759, 0, 0 ], [ 0, -14.78367759, 0 ], [ 0, 0, -14.78367759 ] ]

-22.5349

[ 3.75, -0.472, 0.114 ]

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

3.68326

null

pbe

false

6346712fb5567d857fef896bed0cdf38_216_Yb1Np1Ru1

[ "As", "Ca", "Cl", "Mg" ]

8

ABCD

AsCaClMg

Ca2 Mg2 As2 Cl2

4

[ 1, 1, 1 ]

3

[ [ 4.32827904, 0, 0 ], [ 2.16413952, 3.7483996, 0 ], [ 2.16413951, 1.24946653, 12.90912548 ] ]

agm005217111

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

[ "Ca", "Ca", "Mg", "Mg", "As", "As", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.2799183, 0, 0 ], [ 0, 0.2799183, 0 ], [ 0, 0, 0.52939886 ] ]

-32.007046

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

[ [ 0, 0, 0.00559932 ], [ 0, 0, -0.00559932 ], [ 0, 0, 0.01610322 ], [ 0, 0, -0.01610322 ], [ 0, 0, -0.00276742 ], [ 0, 0, 0.00276742 ], [ 0, 0, -0.00198106 ], [ 0, 0, 0.00198106 ] ]

0

pbe

true

8ef47d300b6231996910f554954e815c_166_Ca2Mg2As2Cl2

[ "As", "Na", "O", "Zn" ]

20

A6B2CD

AsNaO6Zn2

Na2 Zn4 As2 O12

4

[ 1, 1, 1 ]

3

[ [ 6.2098364, 0.17240326, 0.17891566 ], [ 2.17885572, 7.18905539, -0.57177049 ], [ 2.17885572, -0.83781336, 7.16292592 ] ]

agm004976252

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

[ "Na", "Na", "Zn", "Zn", "Zn", "Zn", "As", "As", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.1, 0.6, 0.2 ]

[ [ 0.77600896, -0.02497897, -0.02592253 ], [ -0.02497895, 0.9350143, -0.35830638 ], [ -0.02592251, -0.35830638, 0.90843743 ] ]

-101.772317

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

[ [ 0, -0.00163365, 0.00157419 ], [ 0, 0.00163365, -0.00157419 ], [ -0.00414917, 0.00457568, 0.00242859 ], [ 0.00414917, -0.00225734, -0.00466255 ], [ 0.00414917, -0.00457568, -0.00242859 ], [ -0.00414917, 0.00225734, 0.00466255 ], [ 0, -0.00147269, 0.00141909 ], [ 0, 0.00147269, -0.00141909 ], [ -0.00077203, -0.0028992, -0.00084069 ], [ 0.00077203, 0.00073267, 0.00292837 ], [ 0.00077203, 0.0028992, 0.00084069 ], [ -0.00077203, -0.00073267, -0.00292837 ], [ 0.0002857, 0.00066909, 0.0008758 ], [ -0.0002857, -0.0008504, -0.00070109 ], [ -0.0002857, -0.00066909, -0.0008758 ], [ 0.0002857, 0.0008504, 0.00070109 ], [ -0.00037406, -0.0029621, 0.0014834 ], [ 0.00037406, -0.00159216, 0.00290509 ], [ 0.00037406, 0.0029621, -0.0014834 ], [ -0.00037406, 0.00159216, -0.00290509 ] ]

0

pbe

true

b889254dbef80da2f18aea9633542a07_15_Na2Zn4As2O12

[ "Ce", "Sc", "Tb" ]

4

A2BC

Ce2ScTb

Tb1 Ce2 Sc1

3

[ 1, 1, 1 ]

3

[ [ 3.39449134, 0, 0 ], [ 0, 3.39449134, 0 ], [ 0, 0, 9.88841995 ] ]

agm001146050

[ [ 1.69724567, 1.69724567, 0 ], [ 1.69724567, 1.69724567, 4.944209975 ], [ 0, 0, 7.514616635180745 ], [ 0, 0, 2.3738033148192543 ] ]

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

[ "Sc", "Tb", "Ce", "Ce" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.7312424, 0, 0 ], [ 0, 2.7312424, 0 ], [ 0, 0, 2.745444 ] ]

-22.401287

[ 0.04, 0.008, 0.54, 0.54 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00295833 ], [ 0, 0, -0.00295833 ] ]

1.369763

10.141112

pbe

true

ef462aaacad845e66044d5e9e3d72223_123_Tb1Ce2Sc1

[ "Pr", "Rh", "Tm" ]

3

ABC

PrRhTm

Pr1 Tm1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 6.20977734, 0, 0 ], [ 0, 4.07934443, 0 ], [ 0, -2.03967222, 3.53281591 ] ]

agm001273625

[ [ 4.677839925296522, 2.0396722337300557, 1.1776052915572803 ], [ 1.4467608796238207, -2.3730055547312055e-8, 2.3552106184427197 ], [ 0.08517653507965679, 0, 0 ] ]

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

[ "Pr", "Tm", "Rh" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.9206645, 0, 0 ], [ 0, 2.8719313, 0 ], [ 0, 0, 2.8719313 ] ]

-18.012882

[ 0, 0, 0 ]

[ [ 0.00284003, 0, 0 ], [ 0.00451195, 0, 0 ], [ -0.00735198, 0, 0 ] ]

0

2.772453

pbe

true

7e55a3b6104d608f0f944740376e3f71_156_Pr1Tm1Rh1

[ "Cd", "Na", "Sc", "Sn" ]

5

A2BCD

CdNaSc2Sn

Na1 Sc2 Cd1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 5.3556172, 0, 0 ], [ 0, 5.11295166, 0 ], [ 0, 0, 5.3556172 ] ]

agm001556273

[ [ 0, 0, 2.6778086 ], [ 2.6778086, 0, 0 ], [ 0, 2.55647583, 0 ], [ 2.6778086, 2.55647583, 2.6778086 ], [ 0, 0, 0 ] ]

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

[ "Sc", "Sc", "Na", "Sn", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 3.407294, 0, 0 ], [ 0, 2.8359182, 0 ], [ 0, 0, 3.407294 ] ]

-17.055075

[ 0, 0, 0, 0, 0 ]

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

-0.000002

6.012236

pbe

true

37356ef644636b7357bf495c5698636e_123_Na1Sc2Cd1Sn1

[ "Dy", "Lu", "Te" ]

4

A2BC

Dy2LuTe

Dy2 Lu1 Te1

3

[ 1, 1, 1 ]

3

[ [ 3.90629923, 0, 0 ], [ 0, 3.90629923, 0 ], [ 0, 0, 7.47173775 ] ]

agm001132977

[ [ 1.953149615, 1.953149615, 3.735868875 ], [ 1.953149615, 1.953149615, 0 ], [ 0, 0, 5.732316753495735 ], [ 0, 0, 1.739420996504265 ] ]

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

[ "Lu", "Te", "Dy", "Dy" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.6183754, 0, 0 ], [ 0, 1.6183754, 0 ], [ 0, 0, 1.8080748 ] ]

-19.060406

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00652226 ], [ 0, 0, -0.00652226 ] ]

-0.000168

4.872102

pbe

true

d447ddf40cc88e4a82bc9cfd5aeca216_123_Dy2Lu1Te1

[ "Fe", "N", "Sr", "Zn" ]

5

A2BCD

FeNSr2Zn

Sr2 Zn1 Fe1 N1

4

[ 1, 1, 1 ]

3

[ [ 5.44000118, 0, 0 ], [ 0, 5.44000118, 0 ], [ 0, 0, 3.60339146 ] ]

agm001620434

[ [ 0, 2.72000059, 0 ], [ 2.72000059, 0, 0 ], [ 2.72000059, 2.72000059, 1.80169573 ], [ 0, 0, 1.80169573 ], [ 0, 0, 0 ] ]

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

[ "Sr", "Sr", "Zn", "Fe", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.7418827, 0, 0 ], [ 0, 0.7418827, 0 ], [ 0, 0, 0.7434998 ] ]

-22.893821

[ -0.029, -0.029, -0.028, 0.872, -0.03 ]

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

0.569857

3.804155

pbe

true

05456b224235d684d543c99c8e0512e7_123_Sr2Zn1Fe1N1

[ "Dy", "Pu", "Se" ]

20

A3BC

DyPuSe3

Dy4 Pu4 Se12

3

[ 1, 1, 1 ]

3

[ [ 4.06729828, 0, 0 ], [ 0, 11.03948189, 0 ], [ 0, 0, 11.12159362 ] ]

agm005860236

[ [ 1.01682457, 2.02684986855737, 5.449137010998626 ], [ 1.01682457, 3.4928910764426297, 11.009933820998626 ], [ 3.0504737100000003, 9.012632021442629, 5.672456609001375 ], [ 3.0504737100000003, 7.546590813557369, 0.11165979900137421 ], [ 3.0504737100000003, 5.481999385104105, 7.653280719308201 ], [ 3.0504737100000003, 0.0377415598958942, 2.0924839093082013 ], [ 1.01682457, 5.557482504895893, 3.468312900691799 ], [ 1.01682457, 11.001740330104106, 9.0291097106918 ], [ 1.01682457, 3.3411677491910363, 8.092450875470378 ], [ 1.01682457, 2.178573195808963, 2.5316540654703785 ], [ 3.0504737100000003, 7.698314140808963, 3.0291427445296217 ], [ 3.0504737100000003, 8.860908694191036, 8.589939554529622 ], [ 1.01682457, 6.972442815733116, 6.093172148790205 ], [ 1.01682457, 9.586780019266882, 0.5323753387902044 ], [ 3.0504737100000003, 4.067039074266884, 5.028421471209796 ], [ 3.0504737100000003, 1.452701870733116, 10.589218281209796 ], [ 3.0504737100000003, 0.6143012429338376, 6.899664742010635 ], [ 3.0504737100000003, 4.905439702066162, 1.338867932010635 ], [ 1.01682457, 10.425180647066162, 4.221928877989366 ], [ 1.01682457, 6.1340421879338365, 9.782725687989366 ] ]

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

[ "Dy", "Dy", "Dy", "Dy", "Pu", "Pu", "Pu", "Pu", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 1.3105925, 0, 0 ], [ 0, 1.425175, 0 ], [ 0, 0, 1.5010691 ] ]

-150.754397

[ -0.021, -0.021, -0.021, -0.021, -5.105, -5.105, -5.105, -5.105, 0.102, 0.102, 0.102, 0.102, 0.089, 0.089, 0.089, 0.089, 0.058, 0.058, 0.058, 0.058 ]

[ [ 0, -0.00022066, 0.00185377 ], [ 0, 0.00022066, 0.00185377 ], [ 0, 0.00022066, -0.00185377 ], [ 0, -0.00022066, -0.00185377 ], [ 0, 0.00349353, -0.00117163 ], [ 0, -0.00349353, -0.00117163 ], [ 0, -0.00349353, 0.00117163 ], [ 0, 0.00349353, 0.00117163 ], [ 0, -0.0014579, -0.00291606 ], [ 0, 0.0014579, -0.00291606 ], [ 0, 0.0014579, 0.00291606 ], [ 0, -0.0014579, 0.00291606 ], [ 0, 0.0022424, 0.00113457 ], [ 0, -0.0022424, 0.00113457 ], [ 0, -0.0022424, -0.00113457 ], [ 0, 0.0022424, -0.00113457 ], [ 0, -0.00036541, 0.00028762 ], [ 0, 0.00036541, 0.00028762 ], [ 0, 0.00036541, -0.00028762 ], [ 0, -0.00036541, -0.00028762 ] ]

-20.001171

39.232376

pbe

true

486e9e003668a6c44ed78103646225c6_62_Dy4Pu4Se12

[ "Eu", "Ga", "Ti" ]

4

A2BC

EuGa2Ti

Eu1 Ti1 Ga2

3

[ 1, 1, 1 ]

3

[ [ 3.47190319, 0, 0 ], [ 0, 3.47190319, 0 ], [ 0, 0, 6.82989721 ] ]

agm001115785

[ [ 1.735951595, 1.735951595, 3.414948605 ], [ 0, 0, 5.490862736978031 ], [ 0, 0, 1.3390344730219685 ], [ 1.735951595, 1.735951595, 0 ] ]

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

[ "Eu", "Ga", "Ga", "Ti" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.6393142, 0, 0 ], [ 0, 2.6393142, 0 ], [ 0, 0, 3.0700243 ] ]

-25.686616

[ 6.867, 0, 0, 0.73 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00033343 ], [ 0, 0, 0.00033343 ], [ 0, 0, 0 ] ]

8.084367

3.685934

pbe

true

3aed7bfc244f3e524b4c93b12c74c464_123_Eu1Ti1Ga2

[ "La", "Mo", "O", "Pb" ]

12

A8B2CD

LaMo2O8Pb

La1 Mo2 Pb1 O8

4

[ 1, 1, 1 ]

3

[ [ 5.44972552, -0.00000292, 0 ], [ -2.72486023, 4.71960221, 0 ], [ 0, 0, 9.43908284 ] ]

agm004879768

[ [ 0, 0, 4.71954142 ], [ 2.724863630581953, 1.5731987742679827, 2.5088546048814684 ], [ 0.000001659418047581424, 3.146400515732017, 6.9302282351185305 ], [ 0, 0, 0 ], [ 0.000001659418047581424, 3.146400515732017, 8.726727151309577 ], [ 1.0517454655086407, 1.514769078414751, 3.168762218553087 ], [ 3.6120242863794783, 0.15345083306631171, 3.168762218553087 ], [ 2.724863630581953, 1.5731987742679827, 0.7123556886904217 ], [ -0.8871589963794777, 4.566148456933688, 6.2703206214469125 ], [ 1.6731198244913599, 3.2048302115852487, 6.2703206214469125 ], [ -0.7859557681118818, 1.6682228314810628, 6.2703206214469125 ], [ 3.510821058111882, 3.051376458518937, 3.168762218553087 ] ]

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

[ "La", "Mo", "Mo", "Pb", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.16666666666666666, 0.6666666666666666, 0.08333333333333333 ]

[ [ 0.6033971, -0.00000182, 0 ], [ 0.00000182, 0.6033971, 0 ], [ 0, 0, 0.8211227 ] ]

-84.040563

[ 0.002, 0.02, 0.02, 0.352, -0.002, 0.008, 0.008, -0.002, 0.008, 0.008, 0.008, 0.008 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00273953 ], [ 0, 0, 0.00273953 ], [ 0, 0, 0 ], [ 0, 0, 0.00526832 ], [ 0.00111207, 0.00029966, 0.00120524 ], [ -0.00081555, 0.00081326, 0.00120524 ], [ 0, 0, -0.00526832 ], [ 0.00081555, -0.00081326, -0.00120524 ], [ -0.00111207, -0.00029966, -0.00120524 ], [ 0.00029653, 0.00111291, -0.00120524 ], [ -0.00029653, -0.00111291, 0.00120524 ] ]

1.017991

1.152264

pbe

true

eb42dfa696d100ec817364fbcf8263f2_147_La1Mo2Pb1O8

[ "Ge", "Rb", "Zr" ]

5

A3BC

GeRb3Zr

Rb3 Zr1 Ge1

3

[ 1, 1, 1 ]

3

[ [ 6.74472695, 0, 0 ], [ 0, 6.74472695, 0 ], [ 0, 0, 6.74472695 ] ]

agm002485081

[ [ 0, 0, 0 ], [ 0, 3.372363475, 0 ], [ 0, 0, 3.372363475 ], [ 3.372363475, 0, 0 ], [ 3.372363475, 3.372363475, 3.372363475 ] ]

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

[ "Ge", "Rb", "Rb", "Rb", "Zr" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.15948872, 0, 0 ], [ 0, 0.15948872, 0 ], [ 0, 0, 0.15948872 ] ]

-10.383431

[ 0.021, 0.006, 0.01, 0.004, 1.613 ]

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

2.803032

7.883719

pbe

true

99528b2b80d7487a7ce3117f052e332a_221_Rb3Zr1Ge1

[ "C", "Cu", "Zn" ]

8

A2BC

CCu2Zn

Zn2 Cu4 C2

3

[ 1, 1, 1 ]

3

[ [ 4.39677519, 0, 0 ], [ 0, 4.39677519, 0 ], [ 2.19838759, 2.19838759, 6.01560232 ] ]

agm002809055

[ [ 0, 0, 0 ], [ 4.396775187499999, 2.1983875924999996, 3.00780116 ], [ 2.198387595, 2.198387595, 0 ], [ 2.1983875924999996, 4.396775187499999, 3.00780116 ], [ 2.6189875052005895, 1.0991937962499998, 1.50390058 ], [ 1.7777876822994099, 3.2975813912499996, 1.50390058 ], [ 3.29758138875, 3.97617527479941, 4.51170174 ], [ 5.495968983749999, 4.817375097700589, 4.51170174 ] ]

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

[ "Zn", "Zn", "C", "C", "Cu", "Cu", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.07335578, 0, 0 ], [ 0, 0.07335578, 0 ], [ 0, 0, -3.7801874 ] ]

-30.402207

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.02977992, 0, 0 ], [ -0.02977992, 0, 0 ], [ 0, -0.02977992, 0 ], [ 0, 0.02977992, 0 ] ]

0

3.089683

pbe

true

8eb5c7ff517c7061f7e2d796da889ada_122_Zn2Cu4C2

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

5

A3BC

Hf3OW

Hf3 W1 O1

3

[ 1, 1, 1 ]

3

[ [ 4.42492239, 0, 0 ], [ 0, 4.42492239, 0 ], [ 0, 0, 4.42492239 ] ]

agm002558419

[ [ 0, 2.212461195, 0 ], [ 0, 0, 2.212461195 ], [ 2.212461195, 0, 0 ], [ 0, 0, 0 ], [ 2.212461195, 2.212461195, 2.212461195 ] ]

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

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

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 0.6174558, 0, 0 ], [ 0, 0.6174558, 0 ], [ 0, 0, 0.6174558 ] ]

-45.903988

[ 0, 0, 0, 0, 0.001 ]

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

0.00077

2.643828

pbe

true

dc1c56c48e7ae4f15da5f3b0adc8e8c6_221_Hf3W1O1

[ "Li", "O", "Pb" ]

10

A3BC

LiO3Pb

Li2 Pb2 O6

3

[ 1, 1, 1 ]

3

[ [ 3.41352036, 0, 0 ], [ 0, 5.22547822, 0 ], [ -1.70676018, 0, 7.11110756 ] ]

agm003728233

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

[ "Li", "Li", "Pb", "Pb", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.9933207, 0, 0 ], [ 0, 0.9453289, 0 ], [ 0, 0, 1.0666071 ] ]

-50.446339

[ -0.005, -0.005, -0.014, -0.014, 0.027, 0.027, 0.585, 0.585, 0.25, 0.25 ]

[ [ 0, -0.00500008, -0.00232657 ], [ 0, -0.00500008, 0.00232657 ], [ 0, 0.0054473, 0.0031223 ], [ 0, 0.0054473, -0.0031223 ], [ 0, 0.00002442, -0.00034406 ], [ 0, 0.00002442, 0.00034406 ], [ 0, -0.00134466, -0.00130389 ], [ 0, -0.00134466, 0.00130389 ], [ 0, 0.00087302, -0.00052267 ], [ 0, 0.00087302, 0.00052267 ] ]

2.03762

-0.110073

pbe

true

78813f5c4bac0d2209f09e92ca1dc5fe_36_Li2Pb2O6

[ "Ir", "Y" ]

12

A2B

IrY2

Y8 Ir4

2

[ 1, 1, 1 ]

3

[ [ 8.32318685, 0, 0 ], [ 4.16159342, 7.20809125, 0 ], [ 0, 0, 6.30821178 ] ]

agm005513676

[ [ 0, 0, 0 ], [ 0, 0, 3.15410589 ], [ 8.323186806382823, 2.8850273502710624, 4.731158835 ], [ 6.6601003770223155, 5.7655775388240125, 4.731158835 ], [ 2.498507038252942, 1.4425137111759874, 1.577052945 ], [ 9.986273231747058, 5.7655775388240125, 4.731158835 ], [ 5.824679892977684, 1.4425137111759874, 1.577052945 ], [ 4.1615934636171765, 4.323063899728938, 1.577052945 ], [ 8.323186888282601, 4.8053941906936375, 0.3070320851959218 ], [ 8.323186888282601, 4.8053941906936375, 2.8470738678861958 ], [ 4.161593381717399, 2.4026970593063623, 3.461137912113804 ], [ 4.161593381717399, 2.4026970593063623, 6.001179757886195 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 2.812864, 0, 0 ], [ 0, 2.812864, 0 ], [ 0, 0, 2.8110502 ] ]

-82.336108

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00613425, 0 ], [ -0.00531242, 0.00306712, 0 ], [ -0.00531242, -0.00306712, 0 ], [ 0.00531242, 0.00306712, 0 ], [ 0.00531242, -0.00306712, 0 ], [ 0, 0.00613425, 0 ], [ 0, 0, 0.00082977 ], [ 0, 0, -0.00082977 ], [ 0, 0, 0.00082977 ], [ 0, 0, -0.00082977 ] ]

0.000002

9.597668

pbe

true

a4b166d30a5d3fdc9faf4584f02836a6_194_Y8Ir4

[ "Au", "Ge", "H", "W" ]

5

A2BCD

AuGe2HW

Ge2 H1 W1 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.44207505, 0, 0 ], [ 0, 3.57000918, 0 ], [ 0, 0, 4.44207505 ] ]

agm001599085

[ [ 0, 0, 0 ], [ 0, 0, 2.221037525 ], [ 2.221037525, 0, 0 ], [ 0, 1.78500459, 0 ], [ 2.221037525, 1.78500459, 2.221037525 ] ]

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

[ "H", "Ge", "Ge", "Au", "W" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 8.559314, 0, 0 ], [ 0, -0.69378096, 0 ], [ 0, 0, 8.559314 ] ]

-25.993683

[ 0, 0, 0, 0, 0 ]

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

0

1.69228

pbe

true

748b7aa4fb87f3f3df6c000851c83cb7_123_Ge2H1W1Au1

[ "Cu", "Er", "Si" ]

10

A3BC

CuEr3Si

Er6 Cu2 Si2

3

[ 1, 1, 1 ]

3

[ [ 4.2218374, 0.00085851, 0.00181674 ], [ -2.10729365, 6.77998989, 0.34128653 ], [ 0.00275116, 0.11115102, 8.16475595 ] ]

agm003713909

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

[ "Er", "Er", "Er", "Er", "Er", "Er", "Cu", "Cu", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ -1.3203992, -0.0137027, 0.01632273 ], [ -0.01370277, -1.3803778, -0.00669389 ], [ 0.01632292, -0.0066941, -1.2719798 ] ]

-50.085854

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

[ [ -0.00061907, 0.00253492, 0.00303826 ], [ -0.0006398, 0.00379987, 0.0033737 ], [ -0.00267016, 0.00204716, 0.00401449 ], [ -0.00085063, 0.00313939, 0.00538204 ], [ -0.0010385, 0.00280643, 0.00525777 ], [ -0.00070596, 0.00263527, 0.00179889 ], [ 0.001414, -0.01287711, -0.02206764 ], [ 0.00589407, -0.00940029, -0.0079618 ], [ -0.00023825, 0.00429028, 0.00439967 ], [ -0.00054569, 0.00102408, 0.00276462 ] ]

-0

9.398042

pbe

true

611d6ccae60b99da1033e1326aadec93_12_Er6Cu2Si2

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

5

A2BCD

CaMoSb2Te

Ca1 Sb2 Te1 Mo1

4

[ 1, 1, 1 ]

3

[ [ 5.52695428, 0, 0 ], [ 0, 5.52695428, 0 ], [ 0, 0, 5.51939649 ] ]

agm001783271

[ [ 0, 2.76347714, 0 ], [ 2.76347714, 0, 0 ], [ 2.76347714, 2.76347714, 2.759698245 ], [ 0, 0, 2.759698245 ], [ 0, 0, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.76936066, 0, 0 ], [ 0, 0.76936066, 0 ], [ 0, 0, 0.7241524 ] ]

-16.501102

[ 0, 0, 0, 0, 0 ]

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

0.000017

16.438095

pbe

true

5720ae26f2dcab304acd10ac571d8b56_123_Ca1Sb2Te1Mo1

[ "Co", "Pm", "Sn", "Tb" ]

4

ABCD

CoPmSnTb

Tb1 Pm1 Co1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 5.16769879, 0, 0 ], [ 2.5838494, 4.47535843, 0 ], [ 2.5838494, 1.49178614, 4.2194084 ] ]

agm001338370

[ [ 7.751548192500001, 4.4753584275, 3.1645563 ], [ 0, 0, 0 ], [ 2.5838493975, 1.4917861425, 1.0548521 ], [ 5.167698795, 2.983572285, 2.1097042 ] ]

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

[ "Co", "Tb", "Sn", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.8933781, 0, 0 ], [ 0, 1.8933781, 0 ], [ 0, 0, 1.8933781 ] ]

-21.590724

[ 1.487, -0.185, 0.082, -0.142 ]

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

1.027421

2.726541

pbe

true

878187906cb11a40bc0531a289aa3528_216_Tb1Pm1Co1Sn1

[ "As", "Mg", "W" ]

4

A2BC

As2MgW

Mg1 As2 W1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.21750178, 3.21750178 ], [ 3.21750178, 0, 3.21750178 ], [ 3.21750178, 3.21750178, 0 ] ]

agm002697174

[ [ 1.60875089, 1.60875089, 1.60875089 ], [ 4.826252670000001, 4.826252670000001, 4.826252670000001 ], [ 0, 0, 0 ], [ 3.21750178, 3.21750178, 3.21750178 ] ]

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

[ "As", "As", "Mg", "W" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.1098998, 0, 0 ], [ 0, 1.1098998, 0 ], [ 0, 0, 1.1098998 ] ]

-23.103581

[ 0, 0, 0, 0 ]

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

0.000322

4.331799

pbe

true

6e550842c91e890ee39794552742de27_225_Mg1As2W1

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

24

A3B2C

Au2Ce3Cu

Ce12 Cu4 Au8

3

[ 1, 1, 1 ]

3

[ [ 4.61396343, 0, 0 ], [ 0, 9.25812225, 0 ], [ 0, 0, 12.96170854 ] ]

agm005745245

[ [ 1.1534908575, 3.91275613294371, 0.6580987356984063 ], [ 3.4604725725, 5.34536611705629, 12.303609804301594 ], [ 3.4604725725, 8.541817257943709, 5.822755534301594 ], [ 1.1534908575, 0.71630499205629, 7.138953005698407 ], [ 1.1534908575, 6.849308729549227, 3.127787554679863 ], [ 3.4604725725, 2.4088135204507726, 9.833920985320137 ], [ 3.4604725725, 2.2202476045492276, 3.353066715320137 ], [ 1.1534908575, 7.037874645450772, 9.608641824679863 ], [ 1.1534908575, 3.74255851674861, 4.8664345862173795 ], [ 3.4604725725, 5.51556373325139, 8.09527395378262 ], [ 3.4604725725, 8.37161964174861, 1.61441968378262 ], [ 1.1534908575, 0.8865026082513899, 11.34728885621738 ], [ 1.1534908575, 1.0447080861148426, 1.4519489445975382 ], [ 3.4604725725, 8.213414163885156, 11.50975959540246 ], [ 3.4604725725, 5.673769211114842, 5.028905325402462 ], [ 1.1534908575, 3.5843530388851574, 7.932803214597539 ], [ 1.1534908575, 6.47809256012022, 6.315082961352292 ], [ 3.4604725725, 2.78002968987978, 6.646625578647708 ], [ 3.4604725725, 1.84903143512022, 0.1657713086477074 ], [ 1.1534908575, 7.40909081487978, 12.795937231352292 ], [ 1.1534908575, 0.401136846660225, 4.022425805695583 ], [ 3.4604725725, 8.856985403339774, 8.939282734304417 ], [ 3.4604725725, 5.0301979716602245, 2.4584284643044167 ], [ 1.1534908575, 4.227924278339775, 10.503280075695583 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ [ -0.31153107, 0, 0 ], [ 0, -0.366352, 0 ], [ 0, 0, -0.38587326 ] ]

-124.192992

[ 0.468, 0.468, 0.468, 0.468, 0.569, 0.569, 0.569, 0.569, 0.565, 0.565, 0.565, 0.565, -0.005, -0.005, -0.005, -0.005, -0.004, -0.004, -0.004, -0.004, 0, 0, 0, 0 ]

[ [ 0, -0.00084534, 0.00351278 ], [ 0, 0.00084534, -0.00351278 ], [ 0, -0.00084534, -0.00351278 ], [ 0, 0.00084534, 0.00351278 ], [ 0, 0.00011033, 0.0020131 ], [ 0, -0.00011033, -0.0020131 ], [ 0, 0.00011033, -0.0020131 ], [ 0, -0.00011033, 0.0020131 ], [ 0, 0.00087142, 0.00089595 ], [ 0, -0.00087142, -0.00089595 ], [ 0, 0.00087142, -0.00089595 ], [ 0, -0.00087142, 0.00089595 ], [ 0, -0.00523104, -0.02333912 ], [ 0, 0.00523104, 0.02333912 ], [ 0, -0.00523104, 0.02333912 ], [ 0, 0.00523104, -0.02333912 ], [ 0, 0.00051435, -0.00268157 ], [ 0, -0.00051435, 0.00268157 ], [ 0, 0.00051435, 0.00268157 ], [ 0, -0.00051435, -0.00268157 ], [ 0, -0.00136446, -0.00391016 ], [ 0, 0.00136446, 0.00391016 ], [ 0, -0.00136446, 0.00391016 ], [ 0, 0.00136446, -0.00391016 ] ]

7.236452

54.970116

pbe

true

5dd488d38032370ca795309dc6026d55_62_Ce12Cu4Au8

[ "La", "Tc", "Zn" ]

4

A2BC

La2TcZn

La2 Zn1 Tc1

3

[ 1, 1, 1 ]

3

[ [ 4.38241654, 0, 0 ], [ 0, 4.25763892, -0.00776858 ], [ 0, 2.12719635, 5.50726933 ] ]

agm003977273

[ [ 0, 6.117854753111855, 4.965854937328331 ], [ 2.19120827, 1.858987988380957, 1.9177573082619843 ], [ 0, 3.9960274846111936, 2.7009996309025492 ], [ 2.19120827, 3.9892179275915685, 4.164140053657514 ] ]

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

[ "La", "La", "Tc", "Zn" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.6100045, 0, 0 ], [ 0, 1.5679185, 0.02725536 ], [ 0, 0.02725514, 1.5888171 ] ]

-21.66614

[ 0, 0, 0.001, 0 ]

[ [ 0, -0.00412298, 0.00093547 ], [ 0, 0.00235486, -0.00149264 ], [ 0, 0.00200137, 0.00123527 ], [ 0, -0.00023325, -0.0006781 ] ]

0.000111

3.743024

pbe

true

1b33f1619b2e99f83be0a4fd70ca1a91_6_La2Zn1Tc1

[ "N", "V" ]

7

A4B3

N4V3

V3 N4

2

[ 1, 1, 1 ]

3

[ [ 3.29258449, 0.24854588, -0.19000313 ], [ 1.86160348, 2.72714584, -0.1900006 ], [ 1.22762626, 0.70874356, 7.63666278 ] ]

agm002164080

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

[ "N", "N", "N", "N", "V", "V", "V" ]

2023-11-16 06:57:59

[ 0.5714285714285714, 0.42857142857142855 ]

[ [ 2.1883821, -1.4200152, -0.44033024 ], [ -1.4200151, 3.8279612, -0.25420907 ], [ -0.44032967, -0.2542094, 0.9090822 ] ]

-64.816927

[ -0.038, 0.02, 0.02, -0.038, -0.074, -0.074, 1.261 ]

[ [ -0.00198431, -0.0011454, -0.03475107 ], [ -0.00114809, -0.00066354, -0.0049049 ], [ 0.00114809, 0.00066354, 0.0049049 ], [ 0.00198431, 0.0011454, 0.03475107 ], [ 0.02881025, 0.01663242, 0.00046532 ], [ -0.02881025, -0.01663242, -0.00046532 ], [ 0, 0, 0 ] ]

1.192209

3.513483

pbe

true

e0d0558f313c4fdde1b9eb21caed15b5_12_V3N4

[ "Ho", "Np", "O", "Si" ]

12

A8B2CD

HoNpO8Si2

Ho1 Np1 Si2 O8

4

[ 1, 1, 1 ]

3

[ [ 5.78457817, 0.0504895, 0 ], [ -2.52034189, 5.20689644, 0 ], [ -1.63211814, -2.62869297, 4.88774564 ] ]

agm004886794

[ [ 0, 0, 0 ], [ -1.260170945, 2.6034482200000006, 2.44387282 ], [ 2.8922890849999994, 0.02524475000000015, 2.44387282 ], [ 1.6321181399999998, 2.6286929700000004, 0 ], [ 1.5786775557162203, -0.4340441931610012, 1.570140973472205 ], [ 0.3138811028267853, 2.21373072121303, 0.9010431028404233 ], [ 0.21275321699722805, -1.3655323583897874, 3.9867025371595775 ], [ 3.063262408067401, -1.3558018477051803, 3.3176046665277954 ], [ 2.9503551771732144, 3.04365521878697, 0.9010431028404233 ], [ 4.20590061428378, 0.48453369316100114, 1.570140973472205 ], [ 2.721315761932599, 1.406291347705181, 3.3176046665277954 ], [ -0.2127532169972285, 1.3655323583897871, 3.9867025371595775 ] ]

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

[ "Ho", "Np", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.08333333333333333, 0.6666666666666666, 0.16666666666666666 ]

[ [ 0.7440657, -0.19125868, 0 ], [ -0.19125868, 0.55477387, 0 ], [ 0, 0, 0.86281556 ] ]

-103.852333

[ 0, 2.222, 0.002, 0, -0.02, -0.038, -0.038, -0.02, -0.038, -0.02, -0.02, -0.038 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00321663, -0.00005754, 0.00276309 ], [ 0.00190563, -0.00153672, -0.00242955 ], [ -0.0022225, 0.00102637, 0.00242955 ], [ -0.00147822, 0.00285743, -0.00276309 ], [ -0.00190563, 0.00153672, -0.00242955 ], [ -0.00321663, 0.00005754, 0.00276309 ], [ 0.00147822, -0.00285743, -0.00276309 ], [ 0.0022225, -0.00102637, 0.00242955 ] ]

2

6.770114

pbe

true

fade654966d95b618afe7c6a43a8d61c_119_Ho1Np1Si2O8

[ "Co", "Hg" ]

4

AB

CoHg

Co2 Hg2

2

[ 1, 1, 1 ]

3

[ [ 4.48548, 0, 0 ], [ -2.24274, 3.88453963, 0 ], [ 0, 0, 5.22454 ] ]

agm004446980

[ [ -2.242740014371784e-8, 2.589693099615132, 1.306135 ], [ 2.2427400224274, 1.2948465303848677, 3.918405 ], [ -2.242740014371784e-8, 2.589693099615132, 3.918405 ], [ 2.2427400224274, 1.2948465303848677, 1.306135 ] ]

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

[ "Co", "Co", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 4.935557, 0, 0 ], [ 0, 4.935557, 0 ], [ 0, 0, 4.919809 ] ]

-10.601066

[ 1.744, 1.744, -0.031, -0.031 ]

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

3.364514

11.161429

pbe

true

7214b72388eeadbfa06f1461ebe0cffe_194_Co2Hg2

[ "Ag", "Ba", "Cl", "Te" ]

8

ABCD

AgBaClTe

Ba2 Ag2 Te2 Cl2

4

[ 1, 1, 1 ]

3

[ [ 4.85005858, 0, 0 ], [ 0, 4.85005858, 0 ], [ 0, 0, 10.1985426 ] ]

agm005204074

[ [ 2.42502929, 0, 7.048658977098749 ], [ 0, 2.42502929, 3.1498836229012497 ], [ 2.42502929, 2.42502929, 0 ], [ 0, 0, 0 ], [ 0, 2.42502929, 8.528373987723107 ], [ 2.42502929, 0, 1.670168612276892 ], [ 0, 0, 5.0992713 ], [ 2.42502929, 2.42502929, 5.0992713 ] ]

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

[ "Ba", "Ba", "Ag", "Ag", "Te", "Te", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.4235393, 0, 0 ], [ 0, 1.4235393, 0 ], [ 0, 0, 1.5159835 ] ]

-30.9239

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

[ [ 0, 0, 0.00106466 ], [ 0, 0, -0.00106466 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00297904 ], [ 0, 0, -0.00297904 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

-0.000063

pbe

true

730d304cb6c2f9b13b0b21c8a4e5c7a9_129_Ba2Ag2Te2Cl2

[ "Al", "Cr", "La", "N" ]

5

A2BCD

AlCrLa2N

La2 Al1 Cr1 N1

4

[ 1, 1, 1 ]

3

[ [ 5.31390069, 0, 0 ], [ 0, 5.31390069, 0 ], [ 0, 0, 3.82448056 ] ]

agm001632208

[ [ 0, 0, 1.91224028 ], [ 0, 0, 0 ], [ 2.656950345, 2.656950345, 1.91224028 ], [ 0, 2.656950345, 0 ], [ 2.656950345, 0, 0 ] ]

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

[ "Cr", "N", "Al", "La", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.29878062, 0, 0 ], [ 0, 0.29878062, 0 ], [ 0, 0, 0.118267 ] ]

-34.288284

[ 2.402, -0.102, -0.019, -0.069, -0.069 ]

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

2.056219

3.712084

pbe

true

0b0f83481c9c576c47b9e18465525a1f_123_La2Al1Cr1N1

[ "Au", "Os", "Ru", "S" ]

5

A2BCD

AuOsRu2S

Os1 Ru2 Au1 S1

4

[ 1, 1, 1 ]

3

[ [ 4.93126456, 0, 0 ], [ 0, 4.92624943, 0 ], [ 0, 0, 4.93126456 ] ]

agm001593684

[ [ 0, 2.463124715, 0 ], [ 2.46563228, 2.463124715, 2.46563228 ], [ 0, 0, 0 ], [ 0, 0, 2.46563228 ], [ 2.46563228, 0, 0 ] ]

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

[ "Os", "S", "Au", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 4.6993146, 0, 0 ], [ 0, 4.281341, 0 ], [ 0, 0, 4.6993146 ] ]

-24.220376

[ 2.373, 0.204, 0.281, 2.606, 2.043 ]

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

8.063617

5.613606

pbe

true

4f2f39d30247f0c896d46bb782153bf4_123_Os1Ru2Au1S1

[ "N", "Os", "V" ]

4

A2BC

NOsV2

V2 Os1 N1

3

[ 1, 1, 1 ]

3

[ [ 2.8337524, 0, 0 ], [ 1.4168762, 2.45410157, 0 ], [ 1.4168762, 0.81803386, 6.55614787 ] ]

agm005126014

[ [ 1.416876185831238, 0.8180338512350723, 5.406352029601456 ], [ 1.416876214168762, 0.8180338654172603, 1.1216025688361404 ], [ 2.833752385831238, 1.6360677068345413, 3.3073403168457656 ], [ 4.250627197292562, 2.4541007634792664, 6.555068203568768 ] ]

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

[ "V", "V", "Os", "N" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.1313306, 0, 0 ], [ 0, 1.1313306, 0 ], [ 0, 0, 0.8519464 ] ]

-40.674549

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00088671 ], [ 0, 0, -0.00348698 ], [ 0, 0, 0.00401739 ], [ 0, 0, -0.00141712 ] ]

0.000002

1.64786

pbe

true

75feb261bd6a637111514edb456896c3_160_V2Os1N1

[ "Be", "Li", "Pd", "Sm" ]

10

A6B2CD

BeLiPd6Sm2

Li1 Sm2 Be1 Pd6

4

[ 1, 1, 1 ]

3

[ [ 5.92300555, -0.00507678, -0.01183475 ], [ -0.01548641, 6.71001997, 0.52630351 ], [ 2.93724672, 3.71966995, 4.72536395 ] ]

agm004932563

[ [ 5.907519011652708, 6.704943537276981, 0.5144713622779157 ], [ 5.908130147465419, 3.731644842959907, 2.6269313350351817 ], [ 2.936637989812607, 6.692963714401193, 2.6128797025165507 ], [ 2.9537592570682016, 3.352472350365458, 0.2572387015743353 ], [ 2.946563242513467, 3.344782582819973, 2.413783284535335 ], [ 7.403815625378486, 8.603244616941364, 4.985189398325207 ], [ 4.373050437057699, 8.603573603938765, 4.989278231889043 ], [ 4.471715444233983, 1.8210414519457525, 0.2505725187053316 ], [ 1.4409479744757958, 1.8213724700983838, 0.2546604949413512 ], [ 5.898202980649455, 7.0798303102913875, 2.8260557535957878 ] ]

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

[ "Li", "Sm", "Sm", "Be", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.1, 0.1, 0.6, 0.2 ]

[ [ 3.6091437, -0.00852655, -0.00445024 ], [ -0.00852659, 3.5864463, -0.04990446 ], [ -0.00445004, -0.04990458, 3.6246717 ] ]

-52.373944

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

[ [ 0, 0, 0 ], [ -0.00157425, 0.00204829, 0.00224904 ], [ 0.00157425, -0.00204829, -0.00224904 ], [ 0, 0, 0 ], [ 0.00153957, -0.00302502, 0.00110261 ], [ 0.00220284, 0.00043978, -0.00041089 ], [ -0.00159076, -0.00059335, -0.0023094 ], [ 0.00159076, 0.00059335, 0.0023094 ], [ -0.00220284, -0.00043978, 0.00041089 ], [ -0.00153957, 0.00302502, -0.00110261 ] ]

0

2.479057

pbe

true

c239b6dd7025793545c8280231a63bb9_2_Li1Sm2Be1Pd6

[ "Ag", "Al", "Si" ]

4

A2BC

Ag2AlSi

Al1 Si1 Ag2

3

[ 1, 1, 1 ]

3

[ [ 2.88828143, -0.04179603, 0 ], [ -1.43931012, 2.50445661, 0 ], [ 0, 0, 9.56996571 ] ]

agm003851834

[ [ 0.7244856550000001, 1.23133029, 7.1774742825 ], [ 0.7244856550000001, 1.23133029, 2.3924914275 ], [ 0, 0, 0.035602282133999096 ], [ 0, 0, 4.749380572866001 ] ]

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

[ "Si", "Al", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.3233132, 0.04693737, 0 ], [ 0.04693737, 3.3754709, 0 ], [ 0, 0, 3.7566097 ] ]

-13.983341

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00412144 ], [ 0, 0, -0.00412144 ] ]

0

1.294726

pbe

true

c1a9fe4e10d1e5bb6e19d8a39d293d26_65_Al1Si1Ag2

[ "N", "Sr", "Yb" ]

8

A2BC

N2SrYb

Sr2 Yb2 N4

3

[ 1, 1, 1 ]

3

[ [ 5.14971353, 0.00006237, 0.00615665 ], [ 0.00006255, 5.14980419, 0.00312514 ], [ 2.57002411, 2.57220123, 5.17937281 ] ]

agm002163325

[ [ 5.142687238951473, 0.0053197569906923, 0.012324179868264 ], [ 2.5659837319664067, 5.153513026324181, 2.599786452332573 ], [ 5.14114634148281, 2.57856303571115, 2.6014180108145486 ], [ 2.5674708384771505, 2.580360338264201, 0.0107783057354053 ], [ 5.1408223430454525, 5.152550668495732, 2.7629163581068292 ], [ 5.139871375890584, 2.5802740157481434, 0.17399219473773941 ], [ 2.5687003759769365, 2.5786612606502914, 2.4382397286789383 ], [ 5.137792654784814, 2.5784865790190663, 5.028681973024474 ] ]

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

[ "Sr", "Sr", "Yb", "Yb", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.2645769, 0.06178083, -0.01718243 ], [ 0.06178091, 0.42229939, -0.03675441 ], [ -0.01718219, -0.03675471, 0.14963885 ] ]

-41.943726

[ 0.043, 0.043, 0.067, 0.067, 0.639, 0.639, 0.639, 0.639 ]

[ [ -0.00081246, 0.00038558, -0.00001207 ], [ 0.0002389, 0.00020666, 0.00022765 ], [ 0.00014859, -0.00035931, -0.0008049 ], [ -0.00018882, 0.00002445, 0.00104659 ], [ -0.00063334, 0.0017736, 0.00443374 ], [ 0.00376352, -0.00074081, 0.00587451 ], [ -0.0035545, 0.00033558, -0.00613151 ], [ 0.00103811, -0.00162574, -0.00463402 ] ]

4.000003

7.189734

pbe

true

5f45842745175e09fefd1ccb16907d31_141_Sr2Yb2N4

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

80

A12B5C3

Mg5Sc12Ti3

Mg20 Sc48 Ti12

3

[ 1, 1, 1 ]

3

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agm001164870

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2023-11-16 06:57:59

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49.13407

96.10358

pbe

true

d461552ec1f92a6b453fcef749f6e89e_230_Mg20Sc48Ti12

[ "Al", "Pd", "Th" ]

6

ABC

AlPdTh

Al1 Pd1 Th1

3

[ 1, 1, 1 ]

3

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oqmd-7890552

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

[ "Al", "Al", "Pd", "Pd", "Th", "Th" ]

2024-11-01 00:00:00

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-36.7864

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0.017519

null

pbe

true

416cb8fd3dfd02da047e21fa38798e9d_186_Th2Al2Pd2

[ "As", "Eu", "Pb" ]

5

A3BC

AsEu3Pb

Eu3 As1 Pb1

3

[ 1, 1, 1 ]

3

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agm001102034

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

[ "Pb", "Eu", "Eu", "Eu", "As" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

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-42.362419

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20.613737

36.60192

pbe

true

c6ba54c94ba710ceef72d48cb5039269_221_Eu3As1Pb1

[ "B", "H", "Na" ]

24

A4BC

BH4Na

Na4 B4 H16

3

[ 1, 1, 1 ]

3

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agm003230868

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[ "Na", "Na", "Na", "Na", "B", "B", "B", "B", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

2023-11-16 06:57:59

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-93.784272

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0

pbe

true

2c6cfe035a4882a0c023f9ebcc4b0239_62_Na4B4H16

[ "Ac", "Ag", "S" ]

6

A3B2C

Ac2AgS3

Ac2 Ag1 S3

3

[ 1, 1, 1 ]

3

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agm003432148

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[ "Ac", "Ac", "Ag", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.5 ]

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-33.053552

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0.000001

1.735282

pbe

true

768be308d1e61e837326277ed06f3413_71_Ac2Ag1S3

[ "Co", "Cu", "Nb", "Zr" ]

4

ABCD

CoCuNbZr

Zr1 Nb1 Co1 Cu1

4

[ 1, 1, 1 ]

3

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agm001344887

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[ "Nb", "Co", "Cu", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

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-29.9494

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1.493642

3.729977

pbe

true

336251e585b757d40496d03ba43b6ef4_216_Zr1Nb1Co1Cu1

[ "Bi", "F" ]

8

A3B

BiF3

Bi2 F6

2

[ 1, 1, 1 ]

3

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agm2000020271

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[ "Bi", "Bi", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

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-37.999395

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0

pbe

true

dbaf28d3f5ac7cc533aceeba0f548c5c_11_Bi2F6

[ "Ac", "H", "Ni", "Pb" ]

20

A6B2CD

AcH6Ni2Pb

Ac2 Ni4 H12 Pb2

4

[ 1, 1, 1 ]

3

[ [ 7.17984213, -0.92430081, 1.12833583 ], [ -1.79636436, 7.01266997, 1.12833583 ], [ -0.33707266, -0.38120762, 4.51364332 ] ]

agm004946426

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

[ "Ac", "Ac", "Ni", "Ni", "Ni", "Ni", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ -2.474719, 0.0803422, -0.13864507 ], [ 0.0803422, -2.4548976, -0.1567987 ], [ -0.13864525, -0.15679891, -2.0345535 ] ]

-83.630268

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0.000022

4.20775

pbe

true

e9859b55944752b64c6eb4216f52869e_15_Ac2Ni4H12Pb2

[ "Cd", "Cs", "Na", "Tl" ]

7

A2B2C2D

Cd2CsNa2Tl2

Cs1 Na2 Tl2 Cd2

4

[ 1, 1, 1 ]

3

[ [ 5.33611583, 0, 0 ], [ -2.66805791, 4.59956808, -0.36383861 ], [ 0, -2.34281201, 10.24324676 ] ]

agm004555428

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

[ "Cs", "Na", "Na", "Tl", "Tl", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.14285714285714285, 0.2857142857142857, 0.2857142857142857 ]

[ [ 2.724971, 0, 0 ], [ 0, 2.7141712, 0.03396402 ], [ 0, 0.03396384, 2.6814916 ] ]

-10.779408

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

[ [ 0, 0, 0 ], [ 0, -0.00212847, -0.00293772 ], [ 0, 0.00212847, 0.00293772 ], [ 0, -0.00237539, 0.00000774 ], [ 0, 0.00237539, -0.00000774 ], [ 0, 0.00134083, 0.00055948 ], [ 0, -0.00134083, -0.00055948 ] ]

-0.000001

2.292623

pbe

true

5525949b442482cac9c34f02c9c90e9d_12_Cs1Na2Tl2Cd2

[ "Ho", "Ir", "Tm" ]

6

A4BC

HoIr4Tm

Ho1 Tm1 Ir4

3

[ 1, 1, 1 ]

3

[ [ 5.33932258, 0, 0 ], [ 2.66966129, 4.623989, 0 ], [ 2.66966129, 1.54132967, 4.35953863 ] ]

agm001176723

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

[ "Ir", "Ir", "Ir", "Ir", "Tm", "Ho" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 3.0298421, 0, 0 ], [ 0, 3.0298421, 0 ], [ 0, 0, 3.0298421 ] ]

-49.445168

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

[ [ 0, 0, -0.00160561 ], [ 0, -0.00151379, 0.0005352 ], [ 0.00131098, 0.00075689, 0.0005352 ], [ -0.00131098, 0.00075689, 0.0005352 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000001

4.710618

pbe

true

6c178a7abde8e1c71ec33c101d783fc5_216_Ho1Tm1Ir4

[ "Bi", "La", "Y" ]

3

ABC

BiLaY

Bi1 La1 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.851431, 3.851431 ], [ 3.851431, 0, 3.851431 ], [ 3.851431, 3.851431, 0 ] ]

oqmd-3113117

[ [ 1.9257200000000023, 1.9257200000000023, 1.9257200000000023 ], [ 0, 0, 0 ], [ 5.777139999999998, 5.777139999999998, 5.777139999999998 ] ]

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

[ "Bi", "La", "Y" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.49654, -0.0025, -0.0025 ], [ -0.0025, 4.49654, -0.0025 ], [ -0.0025, -0.0025, 4.49654 ] ]

-14.7962

[ 0, 0, 0 ]

[ [ 0.000023, 0.000023, 0.000023 ], [ -0.000026, -0.000026, -0.000026 ], [ 0.000002, 0.000002, 0.000002 ] ]

1.99808

null

pbe

false

a1d07d44476ebaa97e75a83419394b18_216_La1Y1Bi1

[ "Ca", "Mn", "P" ]

5

A3BC

CaMnP3

Ca1 Mn1 P3

3

[ 1, 1, 1 ]

3

[ [ 5.10098255, 0, 0 ], [ 0, 5.10098255, 0 ], [ 0, 0, 5.10098255 ] ]

agm002566973

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

[ "P", "P", "P", "Ca", "Mn" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.36176777, 0, 0 ], [ 0, 0.36176777, 0 ], [ 0, 0, 0.36176777 ] ]

-21.208338

[ 0.052, 0.068, 0.041, -0.014, -4.49 ]

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

-4.552691

3.634833

pbe

true

c4c4cc3d88ffa3d21d3e001aa4a791a0_221_Ca1Mn1P3

[ "Cs", "Li", "S", "Si" ]

12

A3BCD

CsLiS3Si

Cs2 Li2 Si2 S6

4

[ 1, 1, 1 ]

3

[ [ 7.0544047, -0.53966706, 0.61278613 ], [ 2.82888484, 6.48484978, 0.61278613 ], [ 3.40583203, 2.04874032, 8.02730417 ] ]

agm005029324

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

[ "Cs", "Cs", "Li", "Li", "Si", "Si", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ -0.1642125, 0.02068672, 0.00072777 ], [ 0.02068672, -0.18615828, 0.00043778 ], [ 0.0007282, 0.00043804, 0.06872677 ] ]

-52.967101

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

[ [ 0.00205124, 0.0012339, 0.00440347 ], [ -0.00205124, -0.0012339, -0.00440347 ], [ 0.00080354, -0.00133581, 0 ], [ -0.00080354, 0.00133581, 0 ], [ 0.00118069, 0.00071023, 0.00058227 ], [ -0.00118069, -0.00071023, -0.00058227 ], [ -0.00679895, -0.00408983, -0.00207055 ], [ 0.00181403, 0.00854872, -0.00126004 ], [ 0.0084021, -0.00240332, -0.00126004 ], [ -0.0084021, 0.00240332, 0.00126004 ], [ -0.00181403, -0.00854872, 0.00126004 ], [ 0.00679895, 0.00408983, 0.00207055 ] ]

-0

0

pbe

true

5ca6b9de7c5b40376e926e5b91231404_12_Cs2Li2Si2S6

[ "Cs", "O", "P", "Pm" ]

12

A8B2CD

CsO8P2Pm

Cs1 Pm1 P2 O8

4

[ 1, 1, 1 ]

3

[ [ 5.73249582, -0.00004034, 0 ], [ -2.86621298, 4.96450718, 0 ], [ 0, 0, 8.74691059 ] ]

agm004879940

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

[ "Cs", "Pm", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.6666666666666666, 0.16666666666666666, 0.08333333333333333 ]

[ [ 0.99046135, -0.0000088, 0 ], [ 0.0000088, 0.99046135, 0 ], [ 0, 0, 0.4694642 ] ]

-83.528985

[ 0, -0.014, -0.02, -0.02, 0.357, 0.171, 0.171, 0.357, 0.171, 0.171, 0.171, 0.171 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00084055 ], [ 0, 0, -0.00084055 ], [ 0, 0, -0.00135652 ], [ 0.00058257, 0.00184324, -0.00206107 ], [ -0.00188757, -0.0004171, -0.00206107 ], [ 0, 0, 0.00135652 ], [ 0.00188757, 0.0004171, 0.00206107 ], [ -0.00058257, -0.00184324, 0.00206107 ], [ -0.00130501, 0.00142614, 0.00206107 ], [ 0.00130501, -0.00142614, -0.00206107 ] ]

2.024668

11.550012

pbe

true

4cb09a1f2df2f853d34afdda4a90bb12_164_Cs1Pm1P2O8

[ "Cu", "Ir", "O", "Pm" ]

12

A8B2CD

CuIrO8Pm2

Pm2 Cu1 Ir1 O8

4

[ 1, 1, 1 ]

3

[ [ 4.15242147, -0.28780306, -0.15180526 ], [ -0.25300854, 5.33882839, 0.31392041 ], [ -0.22008853, 0.47618006, 6.83903885 ] ]

agm004900610

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

[ "Pm", "Pm", "Cu", "Ir", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.08333333333333333, 0.6666666666666666, 0.16666666666666666 ]

[ [ 0.93709457, 0.06231999, -0.0713045 ], [ 0.06231975, 0.8399244, 0.04176168 ], [ -0.07130408, 0.04176147, 0.68213207 ] ]

-82.398104

[ 0.002, 0.002, 0.018, 0.238, 0.138, 0.004, 0.012, 0.138, 0.004, 0.012, 0.007, 0.007 ]

[ [ 0.00146954, -0.00112043, -0.00059326 ], [ -0.00146954, 0.00112043, 0.00059326 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0020836, 0.00190176, -0.00205145 ], [ 0.00004485, 0.00534646, 0.00308457 ], [ 0.00238978, 0.00127588, -0.0035898 ], [ 0.0020836, -0.00190176, 0.00205145 ], [ -0.00004485, -0.00534646, -0.00308457 ], [ -0.00238978, -0.00127588, 0.0035898 ], [ 0.00124478, 0.00004019, 0.00045345 ], [ -0.00124478, -0.00004019, -0.00045345 ] ]

0.667373

5.446602

pbe

true

52b72217b61da688dd5187f5d385a0ca_2_Pm2Cu1Ir1O8

[ "Er", "Mg", "Tb", "Tl" ]

4

ABCD

ErMgTbTl

Tb1 Er1 Mg1 Tl1

4

[ 1, 1, 1 ]

3

[ [ 5.32495073, 0, 0 ], [ 2.66247537, 4.61154261, 0 ], [ 2.66247537, 1.53718087, 4.34780407 ] ]

agm001392543

[ [ 0, 0, 0 ], [ 2.6624753675, 1.53718087, 1.0869510175 ], [ 5.324950735, 3.07436174, 2.173902035 ], [ 7.987426102500001, 4.61154261, 3.2608530525 ] ]

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

[ "Tl", "Tb", "Mg", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.9157887, 0, 0 ], [ 0, 1.9157887, 0 ], [ 0, 0, 1.9157887 ] ]

-14.0553

[ 0, 0, 0, 0 ]

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

-0.000148

3.338536

pbe

true

1de52905e39b1c0e4a74db09923d0cee_216_Tb1Er1Mg1Tl1

[ "La", "Mo", "Re" ]

3

ABC

LaMoRe

La1 Re1 Mo1

3

[ 1, 1, 1 ]

3

[ [ 7.71279196, -0.02671038, 0.01845979 ], [ 6.92952085, 2.82061087, 0.01200036 ], [ 0.78327065, -1.01261936, 2.66118162 ] ]

agm004348897

[ [ 0.8167802894482423, -1.0034156137198835, 2.6548208248649012 ], [ 5.162198418559067, 0.19009546547653156, 1.8299741553473685 ], [ 10.229875401992691, 1.5819819182433517, 0.8680284097877295 ] ]

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

[ "La", "Mo", "Re" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.405423, 0.29949415, -0.20698477 ], [ 0.29949415, 8.636775, 0.2897224 ], [ -0.20698477, 0.2897224, 8.855766 ] ]

-26.639212

[ 0, 0, 0 ]

[ [ -0.00140306, -0.00038536, 0.00026633 ], [ 0.02767667, 0.00760167, -0.00525358 ], [ -0.02627361, -0.0072163, 0.00498725 ] ]

0.000004

2.040446

pbe

true

30bbbb1f659def636f575f1f220e6395_42_La1Re1Mo1

[ "Pd", "Sm", "Tm" ]

7

A4B2C

Pd2Sm4Tm

Sm4 Tm1 Pd2

3

[ 1, 1, 1 ]

3

[ [ 5.28230435, 0, 0 ], [ 2.64115218, 4.57460976, 0 ], [ 2.64115217, 1.52486992, 8.54277722 ] ]

agm003464614

[ [ 7.92345390951026, 4.5746082503787795, 7.366973368643188 ], [ 7.923456501223075, 4.574609744751301, 3.0310673131001264 ], [ 2.64115479048974, 1.524871429621221, 1.1758038513568116 ], [ 2.6411521987769255, 1.5248699352486994, 5.511709906899873 ], [ 5.28230435, 3.04973984, 4.27138861 ], [ 5.282301710915918, 3.0497383151300803, 1.621297808919476 ], [ 5.2823069890840815, 3.04974136486992, 6.921479411080524 ] ]

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

[ "Sm", "Sm", "Sm", "Sm", "Tm", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ 1.1528385, 0, 0 ], [ 0, 1.1528385, 0 ], [ 0, 0, 1.1002413 ] ]

-35.651409

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

[ [ 0, 0, 0.00290258 ], [ 0, 0, 0.00402323 ], [ 0, 0, -0.00290258 ], [ 0, 0, -0.00402323 ], [ 0, 0, 0 ], [ 0, 0, 0.00216872 ], [ 0, 0, -0.00216872 ] ]

-0.000047

6.346909

pbe

true

338759a73d46c634d33b4321885dc19f_166_Sm4Tm1Pd2

[ "S", "Zn" ]

6

A5B

SZn5

Zn5 S1

2

[ 1, 1, 1 ]

3

[ [ 4.16427729, 0, 0 ], [ 0, 5.94087812, -0.64041615 ], [ 0, -3.52465929, 4.82528306 ] ]

agm002237941

[ [ 0, 1.8687340576078435, 3.2367672283452644 ], [ 2.082138645, 0.018062089020051467, 4.254377823582881 ], [ 0, 4.436747532467119, 0.7682969052647148 ], [ 2.082138645, 3.6752665477384103, 2.1424989531488774 ], [ 0, -1.5526828682543279, 4.22656194429192 ], [ 2.082138645, 1.2187125154906673, 2.110903393368775 ] ]

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

[ "Zn", "Zn", "Zn", "Zn", "Zn", "S" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 1.7687662, 0, 0 ], [ 0, 4.121458, 1.622255 ], [ 0, 1.6222551, 6.003083 ] ]

-10.352464

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

[ [ 0, -0.00922237, -0.01590977 ], [ 0, 0.00462652, 0.00370718 ], [ 0, -0.01688855, 0.00839274 ], [ 0, 0.00099182, 0.00583995 ], [ 0, 0.01575174, -0.0103677 ], [ 0, 0.00474084, 0.00833761 ] ]

0

1.810439

pbe

true

d8cc375b9adb396513d48b6ff441b629_38_Zn5S1

[ "Al", "N", "O", "Pt" ]

5

A2BCD

AlNO2Pt

Al1 Pt1 N1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.61778203, 0, 0 ], [ 0, 3.61778203, 0 ], [ 0, 0, 3.934919 ] ]

agm001748213

[ [ 0, 1.808891015, 0 ], [ 1.808891015, 0, 0 ], [ 0, 0, 0 ], [ 1.808891015, 1.808891015, 1.9674595 ], [ 0, 0, 1.9674595 ] ]

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

[ "O", "O", "Al", "Pt", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.69975245, 0, 0 ], [ 0, 0.69975245, 0 ], [ 0, 0, 1.1534907 ] ]

-28.895131

[ 0.327, 0.327, -0.009, 0.504, 0.143 ]

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

1.418997

3.627689

pbe

true

cd5a9bebf2cc8fea601d7a32b73d4111_123_Al1Pt1N1O2

[ "As", "Br", "F", "Ga" ]

5

A2BCD

AsBr2FGa

Ga1 As1 Br2 F1

4

[ 1, 1, 1 ]

3

[ [ 5.04138635, 0, 0 ], [ 0, 5.04138635, 0 ], [ 0, 0, 5.18222219 ] ]

agm001680388

[ [ 0, 0, 2.591111095 ], [ 0, 0, 0 ], [ 0, 2.520693175, 0 ], [ 2.520693175, 0, 0 ], [ 2.520693175, 2.520693175, 2.591111095 ] ]

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

[ "As", "Ga", "Br", "Br", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.34954184, 0, 0 ], [ 0, 0.34954184, 0 ], [ 0, 0, 0.73964137 ] ]

-12.680437

[ 0.491, 0.001, 0.009, 0.009, -0.186 ]

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

0.839917

4.416012

pbe

true

b24e8d19065b90d9fbecf7d14b894e34_123_Ga1As1Br2F1

[ "Bi", "Cu", "S", "W" ]

10

A6B2CD

BiCu2S6W

Cu2 Bi1 W1 S6

4

[ 1, 1, 1 ]

3

[ [ 6.42057199, 0, 0 ], [ -3.21028636, 5.56037788, 0 ], [ 0, 0, 17.95703854 ] ]

agm2000137807

[ [ -2.4333333077786805e-7, 3.7069185495974804, 10.367130416193941 ], [ -1.7912761092598388e-7, 3.7069185495974804, 7.58990812380606 ], [ 3.210285809127611, 1.853459330402519, 8.978519449570387 ], [ 6.42057192579428, 0, 8.97851927 ], [ 2.201486492023385, 3.9486198354742608, 10.457038435037553 ], [ -0.891423978597088, 1.6795247051080089, 10.457038435037553 ], [ -1.310063243426297, 5.49261121941773, 10.45703861460794 ], [ 0.8914237580989381, 1.6795247051080089, 7.500000104962446 ], [ -2.201487074627779, 3.948619946681818, 7.500000104962446 ], [ 1.3100625544259774, 5.492611163813952, 7.500000104962446 ] ]

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

[ "Cu", "Cu", "Bi", "W", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.6, 0.1 ]

[ [ -0.4187721, 3e-8, 0 ], [ 3e-8, -0.418772, 0 ], [ 0, 0, -0.8779505 ] ]

-51.87494

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

[ [ 0, 0, 0.01117202 ], [ 0, 0, -0.01117202 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00314216, -0.00010249, 0.00161019 ], [ -0.00165983, -0.00266995, 0.00161019 ], [ -0.00148232, 0.00277243, 0.00161019 ], [ 0.00165983, -0.00266995, -0.00161019 ], [ -0.00314216, -0.00010249, -0.00161019 ], [ 0.00148232, 0.00277243, -0.00161019 ] ]

-0.000003

4.888244

pbe

true

1217f449b85f4371dbebb9f3c00e7a11_149_Cu2Bi1W1S6

[ "Pr", "Sm", "Tb" ]

16

A12B3C

Pr12SmTb3

Tb3 Pr12 Sm1

3

[ 1, 1, 1 ]

3

[ [ 5.20582066, 0, 0 ], [ 0, 5.20582066, 0 ], [ 0, 0, 20.77928315 ] ]

agm005933968

[ [ 0, 0, 5.210287639119872 ], [ 0, 0, 10.389641575 ], [ 0, 0, 15.56899551088013 ], [ 2.60291033, 2.60291033, 0 ], [ 2.60291033, 2.60291033, 5.2143385603699635 ], [ 2.60291033, 2.60291033, 10.389641575 ], [ 2.60291033, 2.60291033, 15.564944589630036 ], [ 2.60291033, 0, 2.6167170491031597 ], [ 2.60291033, 0, 7.798342368424416 ], [ 2.60291033, 0, 12.980940781575587 ], [ 2.60291033, 0, 18.162566100896843 ], [ 0, 2.60291033, 2.6167170491031597 ], [ 0, 2.60291033, 7.798342368424416 ], [ 0, 2.60291033, 12.980940781575587 ], [ 0, 2.60291033, 18.162566100896843 ], [ 0, 0, 0 ] ]

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

[ "Tb", "Tb", "Tb", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Sm" ]

2023-11-16 06:57:59

[ 0.75, 0.0625, 0.1875 ]

[ [ 1.2366385, 0, 0 ], [ 0, 1.2366385, 0 ], [ 0, 0, 1.1399872 ] ]

-75.769163

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

[ [ 0, 0, 0.00177579 ], [ 0, 0, 0 ], [ 0, 0, -0.00177579 ], [ 0, 0, 0 ], [ 0, 0, 0.00287671 ], [ 0, 0, 0 ], [ 0, 0, -0.00287671 ], [ 0, 0, -0.00288373 ], [ 0, 0, 0.00449347 ], [ 0, 0, -0.00449347 ], [ 0, 0, 0.00288373 ], [ 0, 0, -0.00288373 ], [ 0, 0, 0.00449347 ], [ 0, 0, -0.00449347 ], [ 0, 0, 0.00288373 ], [ 0, 0, 0 ] ]

0.000001

25.141968

pbe

true

03fb3ae0d03a61808d9161eb99ef3347_123_Tb3Pr12Sm1

[ "Ag", "Bi", "I", "Ta" ]

5

A2BCD

Ag2BiITa

Ta1 Ag2 Bi1 I1

4

[ 1, 1, 1 ]

3

[ [ 5.29163242, 0, 0 ], [ 0, 5.21259531, 0 ], [ 0, 0, 5.29163242 ] ]

agm001568206

[ [ 0, 0, 0 ], [ 2.64581621, 2.606297655, 2.64581621 ], [ 0, 0, 2.64581621 ], [ 2.64581621, 0, 0 ], [ 0, 2.606297655, 0 ] ]

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

[ "I", "Bi", "Ag", "Ag", "Ta" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.1614532, 0, 0 ], [ 0, 3.433483, 0 ], [ 0, 0, 2.1614532 ] ]

-16.236942

[ 0.001, -0.092, 0.023, 0.006, 1.146 ]

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

1.685632

5.297909

pbe

true

ab1859cb5fd826a236ce876730f50a5a_123_Ta1Ag2Bi1I1

[ "Ca", "P", "Pb", "Pd" ]

20

A6B2CD

Ca2PPbPd6

Ca4 P2 Pd12 Pb2

4

[ 1, 1, 1 ]

3

[ [ 5.70135221, 0, 0 ], [ 0, 8.26959499, 0 ], [ 0, 0, 8.93200098 ] ]

agm004933155

[ [ 2.850676105, 6.124396306313829, 2.323848966767727 ], [ 0, 2.1451986836861705, 6.789849456767727 ], [ 2.850676105, 6.124396306313829, 6.608152013232273 ], [ 0, 2.1451986836861705, 2.142151523232273 ], [ 2.850676105, 1.7457658336280841, 4.46600049 ], [ 0, 6.5238291563719155, 0 ], [ 2.850676105, 0.9205297182240003, 2.279012465528362 ], [ 2.850676105, 0.9205297182240003, 6.652988514471637 ], [ 0, 7.349065271775999, 2.1869880244716375 ], [ 0, 7.349065271775999, 6.745012955528362 ], [ 1.3875344384822856, 8.198538495048425, 4.46600049 ], [ 4.313817771517714, 8.198538495048425, 4.46600049 ], [ 1.4234560361354789, 3.521368035196289, 4.46600049 ], [ 4.27789617386452, 3.521368035196289, 4.46600049 ], [ 4.274132141135479, 4.7482269548037115, 0 ], [ 1.427220068864521, 4.7482269548037115, 0 ], [ 1.4631416665177144, 0.071056494951575, 0 ], [ 4.238210543482285, 0.071056494951575, 0 ], [ 0, 5.786779919245242, 4.46600049 ], [ 2.850676105, 2.4828150707547585, 0 ] ]

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

[ "Ca", "Ca", "Ca", "Ca", "P", "P", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.1, 0.6 ]

[ [ 6.169326, 0, 0 ], [ 0, 6.1316156, 0 ], [ 0, 0, 6.108988 ] ]

-100.129703

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

[ [ 0, -0.00058523, -0.00189632 ], [ 0, 0.00058523, -0.00189632 ], [ 0, -0.00058523, 0.00189632 ], [ 0, 0.00058523, 0.00189632 ], [ 0, 0.00228051, 0 ], [ 0, -0.00228051, 0 ], [ 0, 0.00109043, -0.00286656 ], [ 0, 0.00109043, 0.00286656 ], [ 0, -0.00109043, 0.00286656 ], [ 0, -0.00109043, -0.00286656 ], [ -0.004035, -0.00194989, 0 ], [ 0.004035, -0.00194989, 0 ], [ -0.00154878, 0.001811, 0 ], [ 0.00154878, 0.001811, 0 ], [ -0.00154878, -0.001811, 0 ], [ 0.00154878, -0.001811, 0 ], [ 0.004035, 0.00194989, 0 ], [ -0.004035, 0.00194989, 0 ], [ 0, -0.00094041, 0 ], [ 0, 0.00094041, 0 ] ]

0.000004

9.023612

pbe

true

78396bb030fbd2cd9b0d2df0e52ee392_59_Ca4P2Pd12Pb2

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

4

A2BC

AsIrTc2

Tc2 As1 Ir1

3

[ 1, 1, 1 ]

3

[ [ 4.33457157, 0, 0 ], [ 0, 3.71388532, 0 ], [ 0, 0, 3.71388532 ] ]

agm003889452

[ [ 2.167285785, 1.85694266, 0 ], [ 2.167285785, 0, 1.85694266 ], [ 0, 0, 0 ], [ 0, 1.85694266, 1.85694266 ] ]

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

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

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 5.8359256, 0, 0 ], [ 0, 6.484454, 0 ], [ 0, 0, 6.484454 ] ]

-33.058336

[ 0, 0, 0.001, 0.001 ]

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

0.001267

6.065183

pbe

true

e4531ce411aca1c88cfc81ed6faca337_123_Tc2As1Ir1

[ "Eu", "Ru", "Sm" ]

5

A3BC

EuRuSm3

Sm3 Eu1 Ru1

3

[ 1, 1, 1 ]

3

[ [ 5.55458011, 0, 0 ], [ 0, 5.55458011, 0 ], [ 0, 0, 5.55458011 ] ]

agm001109872

[ [ 2.777290055, 2.777290055, 2.777290055 ], [ 0, 0, 0 ], [ 0, 2.777290055, 0 ], [ 0, 0, 2.777290055 ], [ 2.777290055, 0, 0 ] ]

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

[ "Eu", "Ru", "Sm", "Sm", "Sm" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 1.6728772, 0, 0 ], [ 0, 1.6728772, 0 ], [ 0, 0, 1.6728772 ] ]

-34.132271

[ -6.884, 0.021, -0.019, -0.019, -0.019 ]

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

-7.262012

5.073625

pbe

true

ff54141b73f4f77c565c798ed6e42b34_221_Sm3Eu1Ru1

[ "Au", "Pu", "Zn" ]

4

A2BC

AuPu2Zn

Pu2 Zn1 Au1

3

[ 1, 1, 1 ]

3

[ [ 3.76629156, 0, 0 ], [ 0, 4.82394295, -1.37182455 ], [ 0, 0.03113507, 5.01511268 ] ]

agm005650988

[ [ 0, 0, 0 ], [ 0, 2.4275390100000003, 1.8216440649999999 ], [ 1.88314578, 2.411971475, -0.685912275 ], [ 1.88314578, 0.015567535, 2.50755634 ] ]

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

[ "Pu", "Pu", "Zn", "Au" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.8929281, 0, 0 ], [ 0, 3.645714, 0.33067822 ], [ 0, 0.33067822, 3.4531925 ] ]

-34.065936

[ 5.503, 5.503, 0.017, 0.034 ]

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

11.586832

14.229416

pbe

true

f65ee96f9584645ef674f58be107bc7a_65_Pu2Zn1Au1

[ "Be", "Co", "Si" ]

4

A2BC

Be2CoSi

Be2 Co1 Si1

3

[ 1, 1, 1 ]

3

[ [ 3.39546574, 0.00009705, -0.00001088 ], [ -1.69764892, 2.94046634, 0.00000297 ], [ -0.00001272, -0.00000293, 4.60856778 ] ]

agm005708879

[ [ 1.6977804283832423, 0.9802244733003531, 0.9041778215840773 ], [ 0.00004366598921446117, 1.9603400136614209, 1.9962074600859994 ], [ 1.6977707766187018, 0.9802230320904504, 3.170889855826051 ], [ 0.000010149008841508057, 1.9603326684477755, 4.297986547503871 ] ]

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

[ "Be", "Be", "Co", "Si" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.3370523, 0.00007639, -0.00000804 ], [ 0.00007639, 1.3370117, -0.00000199 ], [ -0.00000804, -0.00000199, 1.3603159 ] ]

-20.055474

[ 0, 0, 0, 0 ]

[ [ 1e-8, 0, -0.00254275 ], [ -1e-8, 0, 0.00508046 ], [ 0, 0, -0.0001905 ], [ 1e-8, 0, -0.00234722 ] ]

-0.000159

1.777996

pbe

true

b31a40f8c016209eb19d46fa2d1c9c38_156_Be2Co1Si1

[ "Cu", "H", "Mn", "Pb" ]

5

A2BCD

CuH2MnPb

Mn1 Cu1 H2 Pb1

4

[ 1, 1, 1 ]

3

[ [ 3.72709168, 0, 0 ], [ 0, 5.18346387, 0 ], [ 0, 0, 3.72709168 ] ]

agm001478127

[ [ 1.86354584, 2.591731935, 1.86354584 ], [ 0, 0, 1.86354584 ], [ 1.86354584, 0, 0 ], [ 0, 2.591731935, 0 ], [ 0, 0, 0 ] ]

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

[ "Pb", "H", "H", "Mn", "Cu" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ -7.2284403, 0, 0 ], [ 0, -1.7568187, 0 ], [ 0, 0, -7.2284403 ] ]

-20.386708

[ -0.145, 0.01, 0.026, 3.249, 0.042 ]

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

3.312802

3.360513

pbe

true

4f368d3fba133e28349928d82dbf7f46_123_Mn1Cu1H2Pb1

[ "Er", "Mn", "Rb", "Se" ]

16

A8B4C3D

Er3MnRb4Se8

Rb4 Er3 Mn1 Se8

4

[ 1, 1, 1 ]

3

[ [ 8.29545265, 0, 0 ], [ 0, 9.27416867, 0.6809599 ], [ -4.14772633, -4.14237385, 5.87118207 ] ]

agm004721068

[ [ 4.147726325, 0, 0 ], [ 2.0738631599999997, -2.071186925, 2.935591035 ], [ 0, 0, 0 ], [ -2.073863165, -2.071186925, 2.935591035 ], [ 4.147726325, 4.637084335, 0.34047995 ], [ 2.0738631599999997, 2.56589741, 3.2760709849999996 ], [ -2.073863165, 2.56589741, 3.2760709849999996 ], [ 0, 4.637084335, 0.34047995 ], [ -2.1677122777024933, 2.372587427296924, 6.137355055942582 ], [ -4.369469236138014e-8, 4.537182499512431, 3.0718192495376204 ], [ -2.6790066290963824e-9, 0.596864558342379, 3.352579001815768 ], [ 2.1677122680461025, 2.372587427296924, 6.137355055942582 ], [ 1.9800140519538967, 2.759207392703076, 0.41478691405741835 ], [ 4.147726322679007, 4.53493026165762, 3.1995629681842317 ], [ 4.147726363694693, 0.5946123204875678, 3.4803227204623792 ], [ 6.315438597702493, 2.759207392703076, 0.41478691405741835 ] ]

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

[ "Rb", "Rb", "Rb", "Rb", "Er", "Er", "Er", "Mn", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.1875, 0.0625, 0.25, 0.5 ]

[ [ 0.26266074, 0, 0 ], [ 0, 0.250654, -0.01001192 ], [ 0, -0.01002192, 0.26386443 ] ]

-77.649784

[ 0.001, 0.001, 0.001, 0.001, 0.02, 0.02, 0.02, 3.892, -0.026, -0.026, 0.002, -0.026, -0.026, 0.002, -0.026, -0.026 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00165245, -0.00085986, 0.0004497 ], [ 0, 0.00079199, -0.00133931 ], [ 0, -0.00118608, -0.00033583 ], [ 0.00165245, -0.00085986, 0.0004497 ], [ -0.00165245, 0.00085986, -0.0004497 ], [ 0, 0.00118608, 0.00033583 ], [ 0, -0.00079199, 0.00133931 ], [ 0.00165245, 0.00085986, -0.0004497 ] ]

3.995747

3.304602

pbe

true

a4f4ddc50d0eb03e217f37f9952cb84d_166_Rb4Er3Mn1Se8

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

3

ABC

LuNiPm

Pm1 Lu1 Ni1

3

[ 1, 1, 1 ]

3

[ [ 4.75226264, 0, 0 ], [ 2.37613132, 4.11558017, 0 ], [ 2.37613132, 1.37186006, 3.8802062 ] ]

agm001250030

[ [ 2.37613132, 1.3718600575000002, 0.97005155 ], [ 0, 0, 0 ], [ 4.75226264, 2.7437201150000003, 1.9401031 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -2.1947787, 0, 0 ], [ 0, -2.1947787, 0 ], [ 0, 0, -2.1947787 ] ]

-15.50756

[ 0, 0, 0 ]

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

0.00008

2.517231

pbe

true

d739306647ae75c1376cf240b0581f11_216_Pm1Lu1Ni1

[ "Li", "Sm", "Te", "Th" ]

12

A6B3C2D

LiSm3Te6Th2

Li1 Sm3 Th2 Te6

4

[ 1, 1, 1 ]

3

[ [ 4.41132454, 0, 0 ], [ 0, 8.88963068, 0.26875489 ], [ -2.20566227, -2.61947414, 9.31728056 ] ]

agm004612919

[ [ 2.20566227, 0, 0 ], [ 2.20566227, 4.44481534, 0.134377445 ], [ 2.20566227, -0.27070417693444543, 6.164368649743163 ], [ 3.9954966009902646e-17, 6.5408607169344455, 3.421666800256837 ], [ 2.2056622920566227, 4.08523044311787, 6.294882860476182 ], [ -2.2056622679324873e-8, 2.1849260968821302, 3.2911525895238176 ], [ -2.2056622499762577e-8, 6.372349260342181, 6.61142470178186 ], [ 2.2056600643377298, 4.416995470285015, 3.182561817216218 ], [ 2.205662292056623, -0.10219272034218226, 2.9746107482181396 ], [ 0.0000022056622700001237, 2.1320797920870858, 0.07970310832209201 ], [ 2.2056600643377298, 4.138076747912915, 9.506332341677908 ], [ 0.0000022056622701147057, 1.8531610697149847, 6.403473632783783 ] ]

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

[ "Li", "Sm", "Sm", "Sm", "Th", "Th", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.25, 0.5, 0.16666666666666666 ]

[ [ 0.23748541, 0, 0 ], [ 0, 0.25032514, -0.00727446 ], [ 0, -0.00727443, 0.27821782 ] ]

-64.69087

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00055969, 0.00158375 ], [ 0, 0.00055969, -0.00158375 ], [ 0, -0.00230953, -0.00159127 ], [ 0, 0.00230953, 0.00159127 ], [ 0, 0.00004929, -0.00053204 ], [ 0, 0.00274886, -0.0023774 ], [ 0, -0.00004929, 0.00053204 ], [ 0, 0.00176165, 0.00077524 ], [ 0, -0.00176165, -0.00077524 ], [ 0, -0.00274886, 0.0023774 ] ]

-0.000004

6.878386

pbe

true

1f7c2c4096b4619ab0304dd3caeefc62_12_Li1Sm3Th2Te6

[ "Mg", "N", "Np", "Ta" ]

12

A6B3C2D

Mg2N6Np3Ta

Mg2 Np3 Ta1 N6

4

[ 1, 1, 1 ]

3

[ [ 5.70895939, -0.0034796, 0.00144818 ], [ -2.85610409, 4.94316689, 0.00144818 ], [ -0.94981, -1.64458547, 5.34121796 ] ]

agm004650317

[ [ 0.0008862351944751973, 3.2931474596609718, 0.00144818 ], [ 2.851969064805525, 1.6465398303390273, 0.00144818 ], [ -1.874312428087245, 3.2795770126645816, 2.67205716 ], [ 3.7773577280872446, 0.015524807335417501, 2.67205716 ], [ 0.9515226500000001, 1.6475509099999996, 2.67205716 ], [ 0, 0, 0 ], [ 2.813275322206828, 1.704371541660029, 4.111212176153684 ], [ 1.9426983932195798, 3.3637607080084244, 1.2627897322983275 ], [ -0.910230022206827, 1.5907302783399706, 1.2329021438463157 ], [ 0.07031554140015762, 3.2885340412867663, 4.111212176153684 ], [ -0.03965309321957894, -0.06865888800842515, 4.081324587701673 ], [ 1.832729758599842, 0.006567778713233575, 1.2329021438463157 ] ]

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

[ "Mg", "Mg", "Np", "Np", "Np", "Ta", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.25, 0.08333333333333333 ]

[ [ 0.5383255, 0.00296613, 0.01394967 ], [ 0.00296613, 0.5417482, 0.02415369 ], [ 0.01394975, 0.02415384, 0.42701852 ] ]

-115.895447

[ -0.002, -0.002, 3.036, 3.036, 3.027, 0.069, -0.092, -0.085, -0.092, -0.092, -0.085, -0.092 ]

[ [ -0.00015884, 0.00009173, 0 ], [ 0.00015884, -0.00009173, 0 ], [ 0.00108528, -0.00062679, 0 ], [ -0.00108528, 0.00062679, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00228751, 0.00064113, -0.00259185 ], [ 0.00102155, 0.00176881, 0.00468224 ], [ 0.00228751, -0.00064113, 0.00259185 ], [ 0.00169852, -0.00166095, -0.00259185 ], [ -0.00102155, -0.00176881, -0.00468224 ], [ -0.00169852, 0.00166095, 0.00259185 ] ]

9.056047

16.060268

pbe

true

b05295790692d54438aab32d437ac9d0_12_Mg2Np3Ta1N6

[ "Pb", "Se", "Tb", "Te" ]

12

A6B3C2D

Pb2SeTb6Te3

Tb6 Te3 Pb2 Se1

4

[ 1, 1, 1 ]

3

[ [ 4.37106153, 0, 0 ], [ 0, 8.75277651, 0.29127086 ], [ -2.18553076, -2.54539108, 9.18137313 ] ]

agm004604257

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

[ "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Te", "Te", "Te", "Pb", "Pb", "Se" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.08333333333333333, 0.5, 0.25 ]

[ [ 1.242933, 0, 0 ], [ 0, 1.2646674, -0.00674374 ], [ 0, -0.0067438, 1.2455705 ] ]

-61.977974

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

[ [ 0, 0.00168895, 0.00071593 ], [ 0, 0.00506972, -0.00138031 ], [ 0, -0.00168895, -0.00071593 ], [ 0, -0.00021999, -0.0021573 ], [ 0, 0.00021999, 0.0021573 ], [ 0, -0.00506972, 0.00138031 ], [ 0, 0, 0 ], [ 0, -0.00216257, -0.00008263 ], [ 0, 0.00216257, 0.00008263 ], [ 0, -0.00176873, -0.00108801 ], [ 0, 0.00176873, 0.00108801 ], [ 0, 0, 0 ] ]

0

4.521987

pbe

true

88c0851af99c50b132e0771c7cea7599_12_Tb6Te3Pb2Se1

[ "Cl", "Ga", "Sm" ]

4

A2BC

ClGaSm2

Sm2 Ga1 Cl1

3

[ 1, 1, 1 ]

3

[ [ 3.72349311, 0, 0 ], [ 1.86174655, 3.22463962, 0 ], [ 1.86174656, 1.07487988, 8.48010947 ] ]

agm005117550

[ [ 1.8617465769857815, 1.0748798891171147, 6.4045807137339725 ], [ 1.8617465549517471, 1.074879874951747, 2.058648759161614 ], [ 5.585237786295046, 3.2246385410303926, 8.470439855574643 ], [ 3.7234931100208657, 2.1497597500208654, 4.266595866420301 ] ]

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

[ "Sm", "Sm", "Ga", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.7270032, 0, 0 ], [ 0, 0.7270032, 0 ], [ 0, 0, 0.87754995 ] ]

-18.123198

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00050812 ], [ 0, 0, 0.0041376 ], [ 0, 0, -0.00569594 ], [ 0, 0, 0.00206646 ] ]

0.000833

1.59037

pbe

true

7f8f347358d1c8617d3d8a934b3ee843_160_Sm2Ga1Cl1

[ "Co", "Ni", "Sr" ]

5

A3BC

CoNi3Sr

Sr1 Co1 Ni3

3

[ 1, 1, 1 ]

3

[ [ 4.46418597, 0, 0 ], [ 0, 4.46418597, 0 ], [ 0, 0, 4.46418597 ] ]

agm002454393

[ [ 2.232092985, 2.232092985, 2.232092985 ], [ 0, 0, 0 ], [ 0, 2.232092985, 0 ], [ 0, 0, 2.232092985 ], [ 2.232092985, 0, 0 ] ]

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

[ "Sr", "Co", "Ni", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ -5.190139, 0, 0 ], [ 0, -5.190139, 0 ], [ 0, 0, -5.190139 ] ]

-24.004273

[ -0.033, 1.675, 0.712, 0.869, 0.461 ]

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

3.469843

5.030026

pbe

true

ddd06afd97b681c0ebd8fd7261974138_221_Sr1Co1Ni3

[ "Mo", "Rh", "Ta" ]

3

ABC

MoRhTa

Ta1 Mo1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 4.30197108, 0, 0 ], [ 2.15098554, 3.72561625, 0 ], [ 2.15098554, 1.24187208, 3.51254468 ] ]

agm004288924

[ [ 4.30197108, 2.483744165, 1.75627234 ], [ 6.452956620000001, 3.7256162475, 2.63440851 ], [ 0, 0, 0 ] ]

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

[ "Mo", "Rh", "Ta" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.8301945, 0, 0 ], [ 0, 6.8301945, 0 ], [ 0, 0, 6.8301945 ] ]

-28.602197

[ 0, 0, 0 ]

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

-0.000006

5.101177

pbe

true

94dbfa8cc428cb3419c488fffe259377_216_Ta1Mo1Rh1

[ "Sm", "Th", "Tl" ]

6

ABC

SmThTl

Sm2 Th2 Tl2

3

[ 1, 1, 1 ]

3

[ [ 7.82047286, 5.32742639, -2.00164276 ], [ 5.28934667, 7.84627806, -2.00164276 ], [ -4.08784952, -4.10776985, 7.07510003 ] ]

agm001052787

[ [ 4.048864592431325, 4.068594947364067, 0.06758898281166084 ], [ 4.973105417568673, 4.997339652635932, 3.0042255271883387 ], [ 7.503247768482815, 7.539811535724319, 2.2435137673462164 ], [ 1.5187222415171837, 1.5261230642756811, 0.8283007426537827 ], [ -0.515532919201592, -0.5180451411404571, 2.3129483340739325 ], [ 9.537502929201592, 9.583979741140459, 0.7588661759260664 ] ]

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

[ "Th", "Th", "Sm", "Sm", "Tl", "Tl" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.0811706, -0.15721388, -0.1274602 ], [ -0.15721388, 2.079642, -0.12808134 ], [ -0.12746014, -0.12808126, 2.169167 ] ]

-29.222125

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

[ [ -0.00115995, -0.00116561, -0.00150453 ], [ 0.00115995, 0.00116561, 0.00150453 ], [ 0.00082709, 0.00083112, 0.00174493 ], [ -0.00082709, -0.00083112, -0.00174493 ], [ -0.00127989, -0.00128612, 0.00033182 ], [ 0.00127989, 0.00128612, -0.00033182 ] ]

-0.00002

7.28776

pbe

true

648a57c532c35660ae450174a7bd3d17_12_Sm2Th2Tl2

[ "Ag", "Cs", "Nd", "S" ]

10

A2BCD

AgCsNdS2

Cs2 Nd2 Ag2 S4

4

[ 1, 1, 1 ]

3

[ [ 5.18468927, 0, 0 ], [ 0, 8.00865901, 0.54077864 ], [ 0, -1.86839159, 7.93012696 ] ]

agm004995712

[ [ 0.7336617364146288, 2.6030358125000004, 6.21798454 ], [ 4.451027533585371, 3.5372316075000003, 2.25292106 ], [ 2.5614132972841066, -0.4670978975, 1.98253174 ], [ 2.6232759727158927, -1.4012936925000001, 5.94759522 ], [ 0, 0, 0 ], [ 0, -0.934195795, 3.96506348 ], [ 3.3238464817116395, 4.419832637033239, 8.077853999309536 ], [ 3.3238464817116395, 0.7862389879667607, 4.358115080690465 ], [ 1.8608376035990903, 5.354028432033239, 4.112790519309535 ], [ 1.8608376035990903, 1.7204347829667608, 0.3930516006904648 ] ]

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

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.8722151, 0, 0 ], [ 0, 1.0935373, 0.03779198 ], [ 0, 0.03779198, 0.93414 ] ]

-44.391842

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

[ [ -0.00158869, 0, 0 ], [ 0.00158869, 0, 0 ], [ -0.00143945, 0, 0 ], [ 0.00143945, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00410662, 0.00354375, 0.00181867 ], [ 0.00410662, -0.00354375, -0.00181867 ], [ -0.00410662, 0.00354375, 0.00181867 ], [ -0.00410662, -0.00354375, -0.00181867 ] ]

-0.000003

2.430455

pbe

true

2e47bb2984b6e39516ffbaf8132f21cd_13_Cs2Nd2Ag2S4

[ "H", "Na", "P" ]

12

A4BC

H4NaP

Na2 P2 H8

3

[ 1, 1, 1 ]

3

[ [ 4.42005333, 0.43560659, 0.54861363 ], [ -0.75448052, 8.2879611, -3.93715038 ], [ -0.75448052, -5.71315516, 7.17992412 ] ]

agm003735606

[ [ 0.35053281249999996, 7.286762263073372, -2.918562266960535 ], [ 2.5605594775, -4.276349733073372, 6.709949636960535 ], [ 2.5605594775, 1.3915667500719424, 2.2095477666524848 ], [ 0.3505328125, 1.6188457799280578, 1.581839603347515 ], [ -0.8322269575722545, 3.9809864087017717, 0.5846421897905919 ], [ -0.3040833274418942, -2.0422450255557187, 2.8598143889642604 ], [ 1.5332925825722545, 3.125470914309203, -0.4928149992748718 ], [ 1.3777997074277457, -0.11505838430920298, 4.284202369274872 ], [ 3.743319247572254, -0.9705738787017716, 3.206745180209408 ], [ 1.9059433375581059, 3.4660690633547917, -1.0666154763664897 ], [ 1.0051489524418942, -0.45565653335479145, 4.858002846366489 ], [ 3.215175617441895, 5.052657555555718, 0.9315729810357403 ] ]

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

[ "Na", "Na", "P", "P", "H", "H", "H", "H", "H", "H", "H", "H" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 8.03195, 0.04837351, 0.06092279 ], [ 0.04837355, 8.070309, -0.22301672 ], [ 0.06092283, -0.22301672, 7.966514 ] ]

-40.73338

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

[ [ 0, 0.00941492, -0.00747557 ], [ 0, -0.00941492, 0.00747557 ], [ 0, -0.00001842, 0.00001463 ], [ 0, 0.00001842, -0.00001463 ], [ -0.02114781, 0.03356823, -0.0103963 ], [ -0.02192624, 0.03604864, -0.00932957 ], [ 0.02114781, 0.01773398, -0.03033835 ], [ -0.02114781, -0.01773398, 0.03033835 ], [ 0.02114781, -0.03356823, 0.0103963 ], [ -0.02192624, -0.01725719, 0.03299598 ], [ 0.02192624, 0.01725719, -0.03299598 ], [ 0.02192624, -0.03604864, 0.00932957 ] ]

0

2.290017

pbe

true

2fe48dd7ccba5752772badff8a61ff27_15_Na2P2H8

[ "F", "Mo", "N", "Te" ]

5

A2BCD

FMoN2Te

Te1 Mo1 N2 F1

4

[ 1, 1, 1 ]

3

[ [ 3.88264175, 0, 0 ], [ 0, 3.88264175, 0 ], [ 0, 0, 5.72918874 ] ]

agm001737686

[ [ 0, 1.941320875, 0 ], [ 1.941320875, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.86459437 ], [ 1.941320875, 1.941320875, 2.86459437 ] ]

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

[ "N", "N", "Mo", "Te", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.8388969, 0, 0 ], [ 0, 0.8388969, 0 ], [ 0, 0, 1.4206874 ] ]

-26.426946

[ 0.566, 0.566, -1.009, 0.099, -0.001 ]

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

0.671799

1.840532

pbe

true

6ef0f01c7fb692f17f0ee87a6477d6fb_123_Te1Mo1N2F1

[ "Mg", "Pt", "Tb" ]

24

A9B2C

Mg9Pt2Tb

Tb2 Mg18 Pt4

3

[ 1, 1, 1 ]

3

[ [ 6.80119669, 0, 3.13114197 ], [ 3.40059784, 8.2178181, 1.56557149 ], [ -0.03602158, 0, 9.03029986 ] ]

agm005911126

[ [ 3.400598345, 0, 1.565570985 ], [ 3.3825873025, 4.10890905, 6.0807211675 ], [ 6.7831856475, 4.10890905, 7.646292152499999 ], [ 0, 0, 0 ], [ 3.185336408617313, 7.602219209496295, 7.634191578412701 ], [ 4.4345486651330015, 0.6155988905037061, 4.920743246642379 ], [ 5.252807178586286, 1.4935971505621861, 7.6194390907385685 ], [ 5.767676240164029, 6.7242209494378145, 6.501066719316513 ], [ 7.798687932207853, 6.7242209494378145, 8.791514775972946 ], [ 1.512374549041833, 1.4935971505621861, 4.5420060539719715 ], [ 3.57983776704205, 7.602219209496295, 4.527251185927935 ], [ 2.3306263692076366, 0.6155988905037061, 7.240698659016982 ], [ 6.962425498882687, 4.724507940503706, 10.607971924087298 ], [ 2.348636982366999, 3.493310159496294, 2.72554890585762 ], [ 1.4943568889137138, 2.615311899437814, 9.05715292176143 ], [ 4.416107247335972, 5.602506200562186, 2.7107969231834868 ], [ 2.3490739752921472, 5.602506200562186, 9.450648726527053 ], [ 5.270811098458166, 2.615311899437814, 3.104286098528028 ], [ 6.60394572045795, 4.724507940503706, 4.684612456572064 ], [ 4.416537698292363, 3.493310159496294, 9.435893353483017 ], [ 6.774180378750001, 2.054454525, 9.903866991249998 ], [ 8.49249008875, 6.163363575, 6.1715028062499995 ], [ 6.7921911687500005, 2.054454525, 5.3887170612499995 ], [ 5.07388095375, 6.163363575, 9.12108175125 ] ]

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

[ "Tb", "Tb", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.75, 0.16666666666666666, 0.08333333333333333 ]

[ [ 1.3392441, -8e-8, 0.05409773 ], [ -8e-8, 1.2217376, 7e-8 ], [ 0.05409773, 7e-8, 1.2466431 ] ]

-70.731282

[ 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 ], [ -0.00247292, 0.00132725, -0.00449617 ], [ -0.00502388, -0.00132725, 0.00104479 ], [ -0.00319335, -0.00304999, -0.00293131 ], [ -0.00430344, 0.00304999, -0.00052008 ], [ 0.00430344, 0.00304999, 0.00052008 ], [ 0.00319336, -0.00304999, 0.00293131 ], [ 0.00247292, 0.00132725, 0.00449617 ], [ 0.00502388, -0.00132725, -0.00104479 ], [ 0.00247292, -0.00132725, 0.00449617 ], [ 0.00502388, 0.00132725, -0.00104479 ], [ 0.00319335, 0.00304999, 0.00293131 ], [ 0.00430344, -0.00304999, 0.00052008 ], [ -0.00430344, -0.00304999, -0.00052008 ], [ -0.00319336, 0.00304999, -0.00293131 ], [ -0.00247292, -0.00132725, -0.00449617 ], [ -0.00502388, 0.00132725, 0.00104479 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000034

18.051786

pbe

true

30efedabf61b65ff63e62b12676fe285_141_Tb2Mg18Pt4

[ "As", "Ba", "Bi", "Br" ]

5

A2BCD

As2BaBiBr

Ba1 Bi1 As2 Br1

4

[ 1, 1, 1 ]

3

[ [ 5.46516328, 0, 0 ], [ 0, 5.46516328, 0 ], [ 0, 0, 5.89089502 ] ]

agm001672156

[ [ 0, 2.73258164, 0 ], [ 2.73258164, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.94544751 ], [ 2.73258164, 2.73258164, 2.94544751 ] ]

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

[ "As", "As", "Bi", "Br", "Ba" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.31499138, 0, 0 ], [ 0, 0.31499138, 0 ], [ 0, 0, 0.3848892 ] ]

-18.398251

[ 0, 0, 0, 0, 0 ]

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

-0.000005

2.740949

pbe

true

f2d25355ddb3a76ebd78150f6ef32fd2_123_Ba1Bi1As2Br1

[ "Pa", "Sc", "Se" ]

9

A6B2C

Pa2ScSe6

Sc1 Pa2 Se6

3

[ 1, 1, 1 ]

3

[ [ 3.99822213, 0, -0.91610256 ], [ -0.45397831, 8.03037768, -1.98133456 ], [ -0.00818792, -0.05486597, 9.14720587 ] ]

agm005590929

[ [ 1.999111065, 0, -0.45805128 ], [ 3.0397924699200294, 5.41169394801026, 4.083883743928679 ], [ 0.4962634300799704, 2.5638177619897413, 2.165885006071321 ], [ 0.9450541899179511, 7.290178649449527, 4.124581313080525 ], [ -0.0910405843886124, 1.8049400830005333, -0.3973266286840044 ], [ 2.4298283278606307, 4.523215424957979, 1.4217746624517873 ], [ 3.627096484388612, 6.170571626999467, 6.647095378684005 ], [ 2.5910017100820486, 0.6853330605504746, 2.1251874369194756 ], [ 1.1062275721393693, 3.4522962850420216, 4.827994087548213 ] ]

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

[ "Sc", "Pa", "Pa", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.2222222222222222, 0.1111111111111111, 0.6666666666666666 ]

[ [ 0.69864047, 0.0017433, 0.00413157 ], [ 0.00174327, 0.80356175, 0.00760846 ], [ 0.00413157, 0.00760857, 0.7157259 ] ]

-59.053264

[ 0.009, 0.55, 0.55, -0.018, -0.015, -0.021, -0.015, -0.018, -0.021 ]

[ [ 0, 0, 0 ], [ 0.00040431, -0.00002682, 0.00176456 ], [ -0.00040431, 0.00002682, -0.00176456 ], [ 0.00111323, -0.00548526, 0.00485854 ], [ -0.00034712, -0.00038154, -0.00151496 ], [ 0.00104598, -0.0022004, 0.00456507 ], [ 0.00034712, 0.00038154, 0.00151496 ], [ -0.00111323, 0.00548526, -0.00485854 ], [ -0.00104598, 0.0022004, -0.00456507 ] ]

1.081968

7.490755

pbe

true

13028a3667b53aa0af376444488be832_12_Sc1Pa2Se6

[ "B", "Hf", "Ir", "Ni" ]

4

ABCD

BHfIrNi

B1 Hf1 Ir1 Ni1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.952742, 2.952742 ], [ 2.952742, 0, 2.952742 ], [ 2.952742, 2.952742, 0 ] ]

oqmd-2467727

[ [ 0, 0, 0 ], [ 4.429110000000002, 4.429110000000002, 4.429110000000002 ], [ 1.4763699999999988, 1.4763699999999988, 1.4763699999999988 ], [ 2.9527399999999977, 2.9527399999999977, 2.9527399999999977 ] ]

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

[ "B", "Hf", "Ir", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -46.88781, 0, 0 ], [ 0, -46.88781, 0 ], [ 0, 0, -46.88781 ] ]

-31.6481

[ 0.001, 0.002, 0.009, 0.009 ]

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

0.029341

null

pbe

true

9cc105cf5b26bac1a246f6137746324b_216_Hf1Ni1B1Ir1

[ "Al", "Y", "Zr" ]

10

A2B2C

AlY2Zr2

Y4 Zr4 Al2

3

[ 1, 1, 1 ]

3

[ [ 7.45372925, 0, 0 ], [ 0, 7.45372925, 0 ], [ 0, 0, 4.68721273 ] ]

agm002956757

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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