LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Au", "Cd", "Hg", "Sc" ]

4

ABCD

AuCdHgSc

Au1 Cd1 Hg1 Sc1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.418856, 3.418856 ], [ 3.418856, 0, 3.418856 ], [ 3.418856, 3.418856, 0 ] ]

oqmd-3053797

[ [ 5.128279999999999, 5.128279999999999, 5.128279999999999 ], [ 0, 0, 0 ], [ 3.418860000000001, 3.418860000000001, 3.418860000000001 ], [ 1.7094199999999975, 1.7094199999999975, 1.7094199999999975 ] ]

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

[ "Au", "Cd", "Hg", "Sc" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 10.02443, 0, 0 ], [ 0, 10.02443, 0 ], [ 0, 0, 10.02443 ] ]

-12.0817

[ 0, 0, 0, 0 ]

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

-0.001313

null

pbe

true

c8ee7fef40796693f949314e8afae3c5_216_Sc1Cd1Hg1Au1

[ "Os", "Zn", "Zr" ]

4

A2BC

OsZn2Zr

Zr1 Zn2 Os1

3

[ 1, 1, 1 ]

3

[ [ 5.25061856, -0.00252566, 0.00740342 ], [ -2.46690637, 4.63501614, 0.00740342 ], [ 0.31160454, 0.51855399, 2.67254692 ] ]

agm004317053

[ [ -1.077650915, 2.576785065, 1.33997517 ], [ 0, 0, 0 ], [ 1.3918560950000003, 2.31624524, 0.00740342 ], [ 2.7811115500000003, 0.258014165, 1.33997517 ] ]

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

[ "Os", "Zn", "Zn", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.8696423, 0.01025669, 0.03309781 ], [ 0.01025669, 4.8805475, 0.05507943 ], [ 0.03309815, 0.05508, 5.342068 ] ]

-22.000925

[ 0, 0, 0, 0 ]

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

0.00036

2.271292

pbe

true

97b698fc760a0932cb34224da380f94c_12_Zr1Zn2Os1

[ "Cd", "O", "Pa", "Sb" ]

12

A8B2CD

Cd2O8PaSb

Pa1 Cd2 Sb1 O8

4

[ 1, 1, 1 ]

3

[ [ 5.04108367, -0.08042986, -0.0026955 ], [ -0.05039907, 5.03039237, -0.00584135 ], [ 0.00437362, 0.00750503, 6.88805916 ] ]

agm004887100

[ [ 0.00218681, 0.003752515, 3.44402958 ], [ 2.498645320460866, 2.4806336077839966, 5.216570642157506 ], [ 2.4964128995391337, 2.4768339322160036, 1.6629516678424947 ], [ 0, 0, 0 ], [ 0.868151567996335, 4.105285339917699, 1.5573199347902076 ], [ 3.5948972682576974, 3.5731251776550916, 6.881891436512004 ], [ 4.124490646351848, 0.8480543708762159, 1.559629794446167 ], [ 4.126906652003664, 0.8521822000823017, 5.322202375209792 ], [ 1.4001609517423026, 1.3843423623449091, -0.0023691265120033 ], [ 0.8705675736481516, 4.109413169123784, 5.319892515553834 ], [ 3.5472123296565417, 3.5219300136403193, 3.4379899132697345 ], [ 1.4478458903434583, 1.4355375263596812, 3.441532396730265 ] ]

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

[ "Pa", "Cd", "Cd", "Sb", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]

[ [ 0.4527956, -0.08957571, -0.01133108 ], [ -0.08957573, 0.89290035, 0.01128392 ], [ -0.01133111, 0.01128386, 0.7342731 ] ]

-74.513587

[ 0.049, 0.029, 0.029, -0.022, 0.17, 0.319, 0.17, 0.17, 0.319, 0.17, 0.13, 0.13 ]

[ [ 0, 0, 0 ], [ -0.0001091, 0.00017492, 0.00271274 ], [ 0.0001091, -0.00017492, -0.00271274 ], [ 0, 0, 0 ], [ 0.0036055, 0.00155876, -0.00026118 ], [ 0.00161612, 0.0035972, 0.00004579 ], [ -0.00352269, -0.00157771, -0.00103868 ], [ -0.0036055, -0.00155876, 0.00026118 ], [ -0.00161612, -0.0035972, -0.00004579 ], [ 0.00352269, 0.00157771, 0.00103868 ], [ 0.00125617, 0.0008973, -0.0000728 ], [ -0.00125617, -0.0008973, 0.0000728 ] ]

1.940109

8.631351

pbe

true

8940ac0c1ab04990f922dd2c62e03521_10_Pa1Cd2Sb1O8

[ "As", "Pa", "Se" ]

16

A8B5C3

As5Pa8Se3

Pa8 As5 Se3

3

[ 1, 1, 1 ]

3

[ [ 7.14949941, 0, 4.0952625 ], [ 2.40185823, 6.73397488, 4.09526251 ], [ 0.10771755, 0.07594336, 8.10036837 ] ]

agm005712173

[ [ 2.4708966132698214, 1.7420509772384365, 8.126509262373334 ], [ 3.669631702832463, 5.102887133204803, 10.170399617928325 ], [ 6.039115465043769, 1.7420509772384365, 10.170399612937459 ], [ 7.243688024841944, 5.107002713359431, 12.219257785442988 ], [ 7.188178576730178, 5.067867262761562, 8.164384117626664 ], [ 5.989443487167536, 1.7070311067951967, 6.120493762071675 ], [ 3.619959724956231, 5.067867262761562, 6.12049376706254 ], [ 2.415387165158055, 1.7029155266405693, 4.071635594557011 ], [ 3.574749705, 0, 2.04763125 ], [ 4.7756788199999995, 3.36698744, 4.095262505 ], [ 0, 0, 0 ], [ 1.200929115, 3.36698744, 2.047631255 ], [ 4.829537595, 3.40495912, 8.14544669 ], [ 3.62860848, 0.03797168, 6.097815434999999 ], [ 0.053858775, 0.03797168, 4.050184185 ], [ 1.25478789, 3.40495912, 6.09781544 ] ]

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

[ "Pa", "Pa", "Pa", "Pa", "Pa", "Pa", "Pa", "Pa", "As", "As", "As", "As", "As", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.3125, 0.5, 0.1875 ]

[ [ 1.0963863, -0.04014711, 0.09941276 ], [ -0.04014711, 1.1250254, 0.07008872 ], [ 0.09941276, 0.07008872, 0.97977585 ] ]

-127.660565

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

[ [ 0.00017972, 0.00012671, 0.0001451 ], [ 0.00004675, -0.00024609, -0.00008162 ], [ -0.00021608, 0.00012671, -0.00008162 ], [ -0.00035543, -0.00025059, 0.00062052 ], [ -0.00017972, -0.00012671, -0.0001451 ], [ -0.00004675, 0.00024609, 0.00008162 ], [ 0.00021608, -0.00012671, 0.00008162 ], [ 0.00035543, 0.00025059, -0.00062052 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000976

24.058958

pbe

true

3834090eb9f49a4219a5c6f4e9225316_166_Pa8As5Se3

[ "Cs", "Hg", "Rb", "Sb" ]

12

A2B2CD

Cs2HgRbSb2

Cs4 Rb2 Hg2 Sb4

4

[ 1, 1, 1 ]

3

[ [ 8.88347096, 0, 0 ], [ 0, 8.03463569, 0 ], [ -4.44173549, -4.01731785, 8.02853931 ] ]

agm004755868

[ [ 2.588403003180399, -0.000003978855701244449, 2.7474216290886315 ], [ 1.8533324668196023, 4.0173218188557005, 5.281117680911367 ], [ -1.8533325688101727, 0.0000039738557008317084, 5.281117680911367 ], [ 6.2950680388101725, 4.017313866144299, 2.7474216290886315 ], [ 0, 6.0259767674999996, 0 ], [ 0, 2.0086589225, 0 ], [ 4.44173548, 6.0259767674999996, 0 ], [ 4.44173548, 2.0086589225, 0 ], [ 6.1085891940720565, 0.0000040164525262145725, 1.3894490397256192 ], [ 2.7748817624666695, 4.017321861452526, 1.3894490397256192 ], [ 1.666853707533331, -0.00000402145252696086, 6.63909027027438 ], [ -1.6668537240720565, 4.0173138235474735, 6.63909027027438 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "Rb", "Rb", "Hg", "Hg", "Sb", "Sb", "Sb", "Sb" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 0.93731415, 0, 0 ], [ 0, 0.721128, 0 ], [ 0, 0, 0.7981375 ] ]

-26.106344

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

[ [ -0.00130008, 0, 0.00172908 ], [ 0.00130008, 0, -0.00172908 ], [ -0.00130008, 0, -0.00172908 ], [ 0.00130008, 0, 0.00172908 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0040386, 0, 0.00034018 ], [ 0.0040386, 0, 0.00034018 ], [ -0.0040386, 0, -0.00034018 ], [ 0.0040386, 0, -0.00034018 ] ]

0.000166

10.224463

pbe

true

78da0bbb66aeef502ed668d4ba499632_72_Cs4Rb2Hg2Sb4

[ "Mg", "O", "Pb", "Ta" ]

20

A6B2CD

Mg2O6PbTa

Mg4 Ta2 Pb2 O12

4

[ 1, 1, 1 ]

3

[ [ 6.62641489, 0.14334211, 0.14875675 ], [ 2.2748575, 7.15326205, -1.03980906 ], [ 2.2748575, -1.30420383, 7.10981105 ] ]

agm004976611

[ [ 5.14351419382165, 4.343759848615217, 3.202662116428813 ], [ 2.7194082511783497, 2.8812527505075667, 1.6849099139913393 ], [ 6.03261569617835, 1.6486404813847828, 3.0160966235711872 ], [ 8.45672163882165, 3.111147579492434, 4.5338488260086605 ], [ 3.9314612225, 0.2839286016352669, 5.651205841622223 ], [ 7.2446686675, 5.708471728364734, 0.5675528983777771 ], [ 3.9314612225, 6.257972786866741, -0.10538736499334903 ], [ 7.244668667500001, -0.2655724568667413, 6.324146104993349 ], [ 5.276849605885803, 5.800251154195039, 4.688643661605564 ], [ 2.5860728391141965, 1.4502715301122713, 0.1743468326691973 ], [ 5.899280284114197, 0.19214917580496083, 1.5301150783944362 ], [ 8.590057050885802, 4.542128799887729, 6.044411907330803 ], [ 5.83230794843293, 5.618258373100859, 1.7782658017184498 ], [ 2.0306144965670705, 4.351905057795189, 0.46407694359075685 ], [ 5.343821941567071, 0.37414195689914187, 4.44049293828155 ], [ 9.14551539343293, 1.6404952722048112, 5.754681796409243 ], [ 3.1871648120519, 4.035832947087757, 3.3362353161384344 ], [ 4.6757576329481, 2.736359147951218, 1.9876748726216185 ], [ 7.9889650779481, 1.9565673829122436, 2.8825234238615653 ], [ 6.5003722570519, 3.256041182048782, 4.2310838673783815 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Ta", "Ta", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.1, 0.1 ]

[ [ 0.7605526, 0.02248373, 0.02333304 ], [ 0.02248376, 0.6716428, 0.00812266 ], [ 0.02333306, 0.00812266, 0.67224526 ] ]

-139.292212

[ -0.005, -0.005, -0.005, -0.005, 0, 0, 0.005, 0.005, 0.011, 0.011, 0.011, 0.011, 0.003, 0.003, 0.003, 0.003, 0.409, 0.409, 0.409, 0.409 ]

[ [ 0.00048177, -0.00224888, 0.00176972 ], [ -0.00048177, -0.00185185, 0.00218175 ], [ -0.00048177, 0.00224888, -0.00176972 ], [ 0.00048177, 0.00185185, -0.00218175 ], [ 0, 0.00130322, -0.00125579 ], [ 0, -0.00130322, 0.00125579 ], [ 0, -0.00082682, 0.00079672 ], [ 0, 0.00082682, -0.00079672 ], [ 0.00187787, 0.00007756, 0.00074274 ], [ -0.00187787, -0.00073935, -0.00010503 ], [ -0.00187787, -0.00007756, -0.00074274 ], [ 0.00187787, 0.00073935, 0.00010503 ], [ -0.0015726, -0.00117254, -0.00077917 ], [ 0.0015726, 0.00073518, 0.00120061 ], [ 0.0015726, 0.00117254, 0.00077917 ], [ -0.0015726, -0.00073518, -0.00120061 ], [ -0.00139743, -0.00147876, 0.00051064 ], [ 0.00139743, -0.0005651, 0.00145882 ], [ 0.00139743, 0.00147876, -0.00051064 ], [ -0.00139743, 0.0005651, -0.00145882 ] ]

2.063327

-0.090021

pbe

true

77a7b988f69081cfc98bdbe56e27aa94_15_Mg4Ta2Pb2O12

[ "B", "Cd", "O", "Te" ]

16

A5BCD

BCdO5Te

Cd2 B2 Te2 O10

4

[ 1, 1, 1 ]

3

[ [ 5.38496724, 0.1594972, -0.11305426 ], [ -1.41939534, 5.19698262, -0.11305426 ], [ -1.78419203, -2.40998999, 6.81279964 ] ]

agm005064168

[ [ 0.4853782569651179, 2.8540973318314378, 1.59014565 ], [ 1.6960016130348816, 0.0923924981685621, 4.99654547 ], [ 2.794247836117749, 1.1447679560204689, 1.59014565 ], [ -0.6128679661177487, 1.801721873979531, 4.99654547 ], [ -0.892096015, -1.204994995, 3.40639982 ], [ 0, 0, 0 ], [ -1.2688230916731882, 4.152788225153851, 1.59014565 ], [ 3.450202961673188, -1.2062983951538517, 4.99654547 ], [ 4.058312665999983, 1.4794700880516862, 0.8436397791598453 ], [ -1.876932795999983, 1.4670197419483135, 5.743051340840155 ], [ 2.843121577648072, -0.16194424059587093, 2.3366515208401544 ], [ -0.6617417076480724, 3.108434070595871, 4.250039599159845 ], [ 2.4215354755547924, 2.243904853684268, 2.584356899910507 ], [ -0.24015560555479215, 0.7025849763157321, 4.002334220089493 ], [ 1.634184373811985, 1.1803936123870697, 0.5959344000894925 ], [ 0.5471954961880149, 1.7660962176129307, 5.9907567199105065 ] ]

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

[ "Cd", "Cd", "B", "B", "Te", "Te", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.625, 0.125 ]

[ [ 0.7832797, 0.02078482, -0.03223254 ], [ 0.02078482, 0.79596704, -0.04353798 ], [ -0.03223253, -0.04353795, 0.61153525 ] ]

-92.157728

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

[ [ -0.00141063, 0.00104434, 0 ], [ 0.00141063, -0.00104434, 0 ], [ -0.00069548, 0.00051488, 0 ], [ 0.00069548, -0.00051488, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0026973, 0.0019969, 0 ], [ 0.0026973, -0.0019969, 0 ], [ -0.00323954, 0.00192672, -0.00257193 ], [ 0.00323954, -0.00192672, 0.00257193 ], [ -0.00278846, 0.002536, 0.00257193 ], [ 0.00278846, -0.002536, -0.00257193 ], [ 0.0018759, 0.0013873, -0.00221884 ], [ -0.0018759, -0.0013873, 0.00221884 ], [ -0.00077928, -0.00219917, 0.00221884 ], [ 0.00077928, 0.00219917, -0.00221884 ] ]

0

1.505777

pbe

true

bf3323493d2e5a34bbd5543e2c38e8d2_15_Cd2B2Te2O10

[ "Ho", "Nd", "Tb" ]

10

A5B4C

HoNd5Tb4

Tb4 Nd5 Ho1

3

[ 1, 1, 1 ]

3

[ [ 3.60966468, 0, 0 ], [ 0, 10.42406487, 1.41321697 ], [ -1.80483234, -0.26552688, 9.14693286 ] ]

agm003651846

[ [ -0.000001804832339909719, 9.348193941423713, 7.1010596062240126 ], [ 1.8048305532159836, 7.709684693724883, 9.397449840154366 ], [ 1.80483414483234, 0.8103440485762882, 3.459090223775987 ], [ 0.000001786784016622573, 2.448853296275118, 1.162699989845634 ], [ 1.8048323580483232, 6.067372182522354, 6.523574245073107 ], [ 1.8048323219516764, 2.2085701881922137, 6.8786061380281085 ], [ 1.8048323513101988e-8, 7.949967801807786, 3.6815436919718905 ], [ 1.80483234, 5.212032435, 0.706608485 ], [ -1.804832342126435e-8, 4.091165807477646, 4.036575584926894 ], [ 1.80483234, 0, 0 ] ]

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

[ "Tb", "Tb", "Tb", "Tb", "Nd", "Nd", "Nd", "Nd", "Nd", "Ho" ]

2023-11-16 06:57:59

[ 0.1, 0.5, 0.4 ]

[ [ 1.163684, 0, 0 ], [ 0, 1.1432511, -0.01686544 ], [ 0, -0.01686556, 1.0965253 ] ]

-45.506796

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

[ [ 0, 0.00364808, 0.00102552 ], [ 0, -0.00275339, 0.00163689 ], [ 0, -0.00364808, -0.00102552 ], [ 0, 0.00275339, -0.00163689 ], [ 0, -0.00011062, 0.00016216 ], [ 0, -0.00408426, 0.00362589 ], [ 0, 0.00408426, -0.00362589 ], [ 0, 0, 0 ], [ 0, 0.00011062, -0.00016216 ], [ 0, 0, 0 ] ]

0.000001

14.974592

pbe

true

c848eb32cc741cbf5cf6692c75a4b032_12_Tb4Nd5Ho1

[ "O", "P", "Si", "Ti" ]

5

A2BCD

OP2SiTi

Ti1 Si1 P2 O1

4

[ 1, 1, 1 ]

3

[ [ 4.8609599, 0, 0 ], [ 0, 4.8609599, 0 ], [ 0, 0, 3.67087771 ] ]

agm001762859

[ [ 0, 2.43047995, 0 ], [ 2.43047995, 0, 0 ], [ 2.43047995, 2.43047995, 1.835438855 ], [ 0, 0, 1.835438855 ], [ 0, 0, 0 ] ]

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

[ "P", "P", "Si", "O", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.31713346, 0, 0 ], [ 0, 0.31713346, 0 ], [ 0, 0, 0.24495903 ] ]

-30.45509

[ 0, 0, 0, 0, 0 ]

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

0

3.523239

pbe

true

c2e0e8d43c62e37a6d12391519d30495_123_Ti1Si1P2O1

[ "La", "Nd", "O", "P", "Pt" ]

8

A2B2C2DE

LaNdO2P2Pt2

La1 Nd1 O2 P2 Pt2

5

[ 1, 1, 1 ]

3

[ [ 4.17582276, 0, 0 ], [ 0, 4.17582276, 0 ], [ 0, 0, 8.084770519 ] ]

oqmd-9758452

[ [ 0, 0, 6.9539800000000005 ], [ 2.08791, 2.08791, 1.15782 ], [ 2.08791, 0, 0.028200000000000003 ], [ 0, 2.08791, 0.028200000000000003 ], [ 0, 0, 2.81265 ], [ 2.08791, 2.08791, 5.23676 ], [ 2.08791, 0, 4.01834 ], [ 0, 2.08791, 4.01834 ] ]

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

[ "La", "Nd", "O", "O", "P", "P", "Pt", "Pt" ]

2024-11-01 00:00:00

[ 0.125, 0.125, 0.25, 0.25, 0.25 ]

[ [ 22.36728108, 0, 0 ], [ 0, 22.36728108, 0 ], [ 0, 0, 12.64860416 ] ]

-57.6283

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

[ [ 0, 0, 0.061697 ], [ 0, 0, -0.036728 ], [ 0, 0, 0.017215 ], [ 0, 0, 0.017215 ], [ 0, 0, -0.032151 ], [ 0, 0, -0.00417 ], [ 0, 0, -0.011539 ], [ 0, 0, -0.011539 ] ]

-0.000298

null

pbe

true

acff45bc40611ce36adff387512f9386_99_La1Nd1P2Pt2O2

[ "Ca", "Sr" ]

9

A5B4

Ca4Sr5

Sr5 Ca4

2

[ 1, 1, 1 ]

3

[ [ 5.75828, 0.00331519, 0.00290387 ], [ 2.86876988, 8.71197996, -0.57689534 ], [ 2.86876987, 0.57550988, 8.71207159 ] ]

agm003291955

[ [ 2.8687698799469783, 8.668838849706525, -0.5276434724334232 ], [ 8.627049873386355, 3.334122927869943, 5.569401220506977 ], [ 2.8687698766666667, 5.999823293788235, 2.519426939036777 ], [ 2.87480099281004, 2.954402819011799, -0.1481433064745002 ], [ 8.621018760523292, 9.048558877199968, 5.189901147437724 ], [ 5.744378650770107, 6.1933947415939805, 5.432284062655843 ], [ 2.8756087454246524, 0.2008213623507316, 2.9045801954050425 ], [ 8.620211001250924, 6.385076921737586, 8.321545362538428 ], [ 5.751441099220982, 3.090160368105936, 2.714072898437465 ] ]

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

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

2023-11-16 06:57:59

[ 0.4444444444444444, 0.5555555555555556 ]

[ [ 0.5706858, -0.0097752, -0.00856237 ], [ -0.0097752, 0.4162405, -0.03227995 ], [ -0.00856238, -0.03227995, 0.42481786 ] ]

-16.287847

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

[ [ 0, -0.00033846, 0.0003864 ], [ 0, 0.00033846, -0.0003864 ], [ 0, 0, 0 ], [ -0.00002252, 0.00055561, 0.00048668 ], [ 0.00002252, -0.00055561, -0.00048668 ], [ 0.00008458, 0.00002181, -0.00234287 ], [ 0.00008458, -0.0023196, 0.00033018 ], [ -0.00008458, -0.00002181, 0.00234287 ], [ -0.00008458, 0.0023196, -0.00033018 ] ]

0.000022

11.138905

pbe

true

91dbc5376004107d00646a5db1610df0_139_Sr5Ca4

[ "O", "Si" ]

24

A2B

O2Si

O2 Si1

2

[ 1, 1, 1 ]

3

[ [ 6.829311, 0, 0 ], [ 0, 6.829311, 0 ], [ 0, 0, 6.903156 ] ]

oqmd-2024301

[ [ 3.414660000000002, 0, 0.3617499999999999 ], [ 4.638679999999996, 2.3522099999999977, 0.6461899999999997 ], [ 2.1906300000000014, 4.4771, 0.6461899999999997 ], [ 1.1609700000000018, 2.2536899999999993, 1.7257900000000002 ], [ 5.668340000000002, 4.575619999999999, 1.7257900000000002 ], [ 5.766860000000001, 1.2240299999999995, 2.8053800000000013 ], [ 1.0624499999999966, 5.605279999999998, 2.8053800000000013 ], [ 3.414660000000002, 0, 3.0898300000000014 ], [ 0, 3.414660000000002, 3.813320000000003 ], [ 1.2240299999999995, 1.0624499999999966, 4.097769999999997 ], [ 5.605279999999998, 5.766860000000001, 4.097769999999997 ], [ 4.575619999999999, 1.1609700000000018, 5.177370000000002 ], [ 2.2536899999999993, 5.668340000000002, 5.177370000000002 ], [ 2.3522099999999977, 2.1906300000000014, 6.256960000000002 ], [ 4.4771, 4.638679999999996, 6.256960000000002 ], [ 0, 3.414660000000002, 6.541410000000003 ], [ 1.419909999999997, 3.071870000000003, 0.34345999999999965 ], [ 5.4094000000000015, 3.7574400000000017, 0.34345999999999965 ], [ 0.34277999999999975, 1.9947499999999976, 3.108120000000003 ], [ 6.4865299999999975, 4.83456, 3.108120000000003 ], [ 4.83456, 0.34277999999999975, 3.7950399999999984 ], [ 1.9947499999999976, 6.4865299999999975, 3.7950399999999984 ], [ 3.7574400000000017, 1.419909999999997, 6.559699999999998 ], [ 3.071870000000003, 5.4094000000000015, 6.559699999999998 ] ]

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

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

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 44.38664, 0, 0 ], [ 0, 44.38664, 0 ], [ 0, 0, 52.86169 ] ]

-187.882

[ 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, 0.003906 ], [ 0.002149, -0.003909, 0.002306 ], [ -0.002149, 0.003909, 0.002306 ], [ 0.004862, -0.004862, 0 ], [ -0.004862, 0.004862, 0 ], [ -0.003909, 0.002149, -0.002306 ], [ 0.003909, -0.002149, -0.002306 ], [ 0, 0, -0.003906 ], [ 0, 0, 0.003906 ], [ 0.002149, 0.003909, 0.002306 ], [ -0.002149, -0.003909, 0.002306 ], [ 0.004862, 0.004862, 0 ], [ -0.004862, -0.004862, 0 ], [ -0.003909, -0.002149, -0.002306 ], [ 0.003909, 0.002149, -0.002306 ], [ 0, 0, -0.003906 ], [ 0.012956, 0.005273, -0.005887 ], [ -0.012956, -0.005273, -0.005887 ], [ -0.005273, -0.012956, 0.005887 ], [ 0.005273, 0.012956, 0.005887 ], [ 0.012956, -0.005273, -0.005887 ], [ -0.012956, 0.005273, -0.005887 ], [ -0.005273, 0.012956, 0.005887 ], [ 0.005273, -0.012956, 0.005887 ] ]

null

pbe

false

6601f003948f29ad51c0543f79421004_118_Si8O16

[ "Cu", "Dy", "Mg" ]

3

ABC

CuDyMg

Dy1 Mg1 Cu1

3

[ 1, 1, 1 ]

3

[ [ 4.6490736, 0, 0 ], [ 2.3245368, 4.02621584, 0 ], [ 2.3245368, 1.34207195, 3.7959527 ] ]

agm001237643

[ [ 4.6490736, 2.684143895, 1.89797635 ], [ 2.3245368, 1.3420719475, 0.948988175 ], [ 0, 0, 0 ] ]

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

[ "Mg", "Cu", "Dy" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -1.7162716, 0, 0 ], [ 0, -1.7162716, 0 ], [ 0, 0, -1.7162716 ] ]

-10.402858

[ 0, 0, 0 ]

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

0.000243

3.262561

pbe

true

8d9e21c1cf57a187f501967739f6dd80_216_Dy1Mg1Cu1

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

3

ABC

BiFH

Bi1 H1 F1

3

[ 1, 1, 1 ]

3

[ [ 3.6319255, 0, 0 ], [ 0, 3.6319255, 0 ], [ -1.81596275, -1.81596275, 4.16800048 ] ]

agm001846980

[ [ 1.8159627681596273, 1.8159627681596273, 3.444496491159013 ], [ 1.8159627499999997, 1.8159627499999997, 1.6128709726232766 ], [ -1.815962746631919e-8, -1.815962746631919e-8, 2.02822501621675 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.9467389, 0, 0 ], [ 0, 0.9467389, 0 ], [ 0, 0, 0.5532488 ] ]

-10.855834

[ 0, 0, 0 ]

[ [ 0, 0, -0.00379382 ], [ 0, 0, 0.00225192 ], [ 0, 0, 0.0015419 ] ]

-0.000001

2.057244

pbe

true

4d4e32517b326990c766dfc5d00088b5_107_Bi1H1F1

[ "Fe", "Mo", "S" ]

28

A4B2C

FeMo2S4

Fe4 Mo8 S16

3

[ 1, 1, 1 ]

3

[ [ 6.16078636, 0.02418253, -1.69659876 ], [ 3.0816885, 5.96179659, -0.76130806 ], [ -0.06747569, 0.53181728, 11.79887453 ] ]

agm005232357

[ [ 4.474292311755608, 1.6587635905416633, 1.7317552975003925 ], [ 7.527056175250443, 4.911614845792661, 6.824281318214563 ], [ 4.657867818607565, 4.900662480836943, 7.614153948667768 ], [ 1.6069170393337635, 1.6471626686553003, 2.5206710597291924 ], [ 0.6720193176326793, 1.694733866716523, 11.475827223330173 ], [ 3.79078311271429, 4.438623730290874, 4.785574186892124 ], [ 8.460742359999717, 4.863268787406179, -2.129999085831945 ], [ 5.342259141057045, 2.119500916683066, 4.56041131815703 ], [ 5.424986968546324, 4.828470856479668, -1.3092519119229775 ], [ 2.314122828067031, 2.130272207059657, 5.40917148741805 ], [ 3.7079375744376732, 1.7294693203238005, 10.654934441206358 ], [ 6.819527568471848, 4.427564811620281, 3.9364468622623137 ], [ 4.295200673908533, 5.58659524828477, 0.663035975338374 ], [ 4.269043118986774, 2.896245187913189, 6.541186672689395 ], [ 4.837721450037393, 0.9713811178330624, 8.682737811033906 ], [ 4.864221771618933, 3.6620102211595564, 2.804854091996687 ], [ 6.50372766967365, 4.026041596926115, 8.682463869424392 ], [ 0.3668045082660401, 0.7792214127947954, 4.40197995058945 ], [ 2.629132142198686, 2.5322896580486334, 0.6628675130555971 ], [ 8.766392825440537, 5.77900745532243, 4.943767532763405 ], [ 3.4006633774434136, 4.0317848310762345, 9.500683663098961 ], [ 3.4431215485644873, 0.772658438986393, 3.591986665234831 ], [ 5.732375594565071, 2.5263586746764135, -0.1546611888970267 ], [ 5.690171153255555, 5.785510972707823, 5.753731557578951 ], [ 7.3556858013627116, 5.617025240090784, -0.1552708377616117 ], [ 7.317458689408414, 2.8896923440871793, 5.677298166968758 ], [ 1.7770925814103034, 0.9411834161222624, 9.501146489502839 ], [ 1.816035285029455, 3.668149752976234, 3.6683313217029454 ] ]

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

[ "Fe", "Fe", "Fe", "Fe", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.2857142857142857, 0.5714285714285714 ]

[ [ 1.8034656, -0.08096019, -0.08518641 ], [ -0.08095995, 1.5044897, -0.14373785 ], [ -0.0851864, -0.14373757, 1.886616 ] ]

-203.603759

[ 1.553, 1.625, 1.552, 1.625, -0.017, -0.016, -0.017, -0.016, -0.016, -0.016, -0.016, -0.016, 0.011, 0.011, 0.011, 0.011, 0.003, 0.009, 0.003, 0.008, 0.009, 0.003, 0.009, 0.003, 0.011, 0.011, 0.011, 0.011 ]

[ [ 0.00401742, -0.00124055, -0.00291396 ], [ 0.00113872, -0.00013138, 0.00152954 ], [ -0.00181129, -0.0037243, -0.00078734 ], [ -0.00481805, 0.00035468, 0.00195716 ], [ 0.00063604, 0.00106267, 0.00169562 ], [ -0.00050985, 0.00148144, 0.00345626 ], [ 0.00079391, -0.00100776, -0.00161633 ], [ 0.00082602, -0.0008391, -0.00442604 ], [ 0.00054415, 0.00155677, -0.00253984 ], [ 0.00055269, 0.00155911, -0.00062618 ], [ -0.00056189, -0.00085358, 0.00343078 ], [ -0.00134025, -0.00068339, -0.00054868 ], [ -0.0013221, -0.00048913, -0.00162168 ], [ -0.00016384, 0.00038189, -0.00102303 ], [ 0.00204615, 0.00067449, 0.00185976 ], [ -0.00037667, 0.00016288, 0.00105059 ], [ 0.00049421, 0.00028633, 0.00102884 ], [ -0.00134332, 0.00017714, 0.00100729 ], [ -0.00011653, -0.00021523, -0.00001094 ], [ 0.00103213, 0.00047338, -0.00155767 ], [ -0.00138736, 0.00192899, 0.00213591 ], [ 0.00073131, 0.00092777, -0.00024724 ], [ 0.00186239, -0.00146138, -0.00155024 ], [ -0.00107428, -0.00092002, 0.00004934 ], [ -0.00037506, 0.00008581, -0.00211308 ], [ -0.00188387, -0.00048857, -0.00156302 ], [ 0.00116117, 0.00042261, 0.0026745 ], [ 0.00124806, 0.00051842, 0.00126967 ] ]

6.38417

13.936584

pbe

true

1613b0fa03ebd36012fdb527c7a309c3_15_Fe4Mo8S16

[ "O", "Pa", "Sm" ]

9

A6B2C

O6Pa2Sm

Sm1 Pa2 O6

3

[ 1, 1, 1 ]

3

[ [ 3.89282003, 0, 0 ], [ -1.94641002, 3.37128123, 0 ], [ 0, 0, 9.399691 ] ]

agm005655137

[ [ 0, 0, 0 ], [ -0.0000019497433501073187, 2.24752194376041, 6.28995014982033 ], [ 1.9464119597433502, 1.12375928623959, 3.10974085017967 ], [ 0, 0, 2.48141465141136 ], [ -0.0000019497433501073187, 2.24752194376041, 8.47641076937977 ], [ 1.9464119597433502, 1.12375928623959, 5.47242452668436 ], [ 1.9464119597433502, 1.12375928623959, 0.9232802306202301 ], [ 0, 0, 6.91827634858864 ], [ -0.0000019497433501073187, 2.24752194376041, 3.9272664733156404 ] ]

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

[ "Sm", "Pa", "Pa", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]

[ [ 0.8990694, 0, 0 ], [ 0, 0.8990695, 0 ], [ 0, 0, 0.6094103 ] ]

-86.312178

[ 0.007, 0.519, 0.519, -0.014, -0.005, -0.018, -0.005, -0.014, -0.018 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.0010018 ], [ 0, 0, -0.0010018 ], [ 0, 0, -0.00054602 ], [ 0, 0, -0.00016953 ], [ 0, 0, -0.00110621 ], [ 0, 0, 0.00016953 ], [ 0, 0, 0.00054602 ], [ 0, 0, 0.00110621 ] ]

1.065956

5.900977

pbe

true

e467f7f437b0ce10c50b52ee58a3a5e5_164_Sm1Pa2O6

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

28

A5BC

O5PbZr

O20 Pb4 Zr4

3

[ 1, 1, 1 ]

3

[ [ 6.60352533, -0.23083942, 0.70603976 ], [ -0.27254637, 7.95330148, 0.1167616 ], [ 0.97914209, 0.22345973, 7.80225933 ] ]

mp-1100818

[ [ 5.325353975288575, 1.8878787850200223, 3.5283112400847205 ], [ 5.136852701936388, 6.048482501098303, 3.3952019398759905 ], [ 5.478916790857, 2.0053118948789606, 7.507493944299813 ], [ 6.003318229903081, 6.121981544543124, 7.274990536800912 ], [ 1.7963258583686126, 7.963810696417481, 4.269040495178512 ], [ 0.9146289815518471, 0.2859970046303595, 0.4104306376895789 ], [ 2.7286720931572717, 3.9404992485419617, 6.939684159501546 ], [ 1.014904974678309, 4.233491649397891, 4.1114396672672235 ], [ 6.42299252669244, 1.9089366884327392, 0.7262669032642542 ], [ 0.8137065621011677, 1.8765698369807633, 3.6287649092537384 ], [ 5.569199721188653, 5.920534288382745, 1.3845599975713587 ], [ 6.630659527344037, 6.172408764466475, 5.0012789250623655 ], [ 2.9698600434000593, 3.797679421052482, 4.707655131157141 ], [ 1.3528329597666013, 7.52203482243912, 6.409691631135591 ], [ 2.2559880757042485, 0.11886282615749141, 1.9961126358340249 ], [ 1.8402849673996597, 4.2512231017253965, 1.6288813512504507 ], [ 3.734272916926361, 1.2776140280388069, 4.493382663866299 ], [ 3.3939148146880487, 1.9549608698846181, 7.380795600775597 ], [ 3.3268999068853913, 6.362164615210164, 4.144105588308098 ], [ 3.572477703415015, 6.150355376574792, 8.135295449936041 ], [ 4.4317858821681835, 2.3155011677656345, 1.7209890445737506 ], [ 2.6693861325580643, 5.332652398762517, 1.5482295183642392 ], [ 4.8773761855271625, 4.266046674993374, 7.011091504039191 ], [ 5.573455697268785, 0.0755621006902201, 7.07701500568693 ], [ 5.908537676691052, 0.023885095083939017, 2.860963803364588 ], [ 5.943195574897102, 4.035199749750776, 3.4791926978207433 ], [ 6.102693687343639, 2.503244320173089, 5.562386069313091 ], [ 0.8987007742589198, 4.743634917709124, 6.30471930120858 ] ]

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

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

2018-07-12 02:03:09

[ 0.7142857142857143, 0.14285714285714285, 0.14285714285714285 ]

[ [ -2.4393727, 0.42360092, 2.0373586 ], [ 0.42360077, 0.99368491, -1.42722312 ], [ 2.03735919, -1.42722381, 0.10090417 ] ]

-188.782264

[ -0.02, 0.004, -0.012, 0.003, 0.002, -0.002, -0.001, 0.002, 0.328, 0.278, 0.005, 0.002, -0.193, 0.018, 0.033, 0.244, -0.097, 0.044, -0.113, 0.185, 0.46, 0.306, 0.016, 0.002, -0.003, 0.007, 0.169, 0.01 ]

[ [ -0.04971022, 0.01545277, -0.03493832 ], [ -0.0063323, 0.00600047, 0.02746843 ], [ 0.01091293, 0.01609756, 0.05544465 ], [ 0.04051364, 0.03943799, 0.04060489 ], [ -0.02093168, -0.04423677, 0.00015476 ], [ -0.02538245, 0.03750173, -0.00092252 ], [ 0.04081726, 0.06499457, -0.1104623 ], [ 0.04220541, 0.06711939, 0.0082035 ], [ -0.04552075, -0.02711968, 0.0004111 ], [ -0.08297985, 0.03318234, 0.09562943 ], [ -0.0901477, 0.00006126, -0.00626732 ], [ -0.02207621, 0.02911966, 0.04720331 ], [ -0.02271368, -0.04907448, -0.0486734 ], [ -0.00510138, 0.01030193, 0.02552357 ], [ -0.02639415, -0.14438923, -0.00651422 ], [ 0.0611502, 0.00030763, -0.04429429 ], [ 0.03550373, -0.02217426, 0.01005044 ], [ -0.00839103, 0.082113, 0.09719347 ], [ -0.02424829, -0.03012433, -0.02299781 ], [ -0.02642942, -0.04701684, -0.16691859 ], [ 0.02739959, 0.0708131, 0.03002845 ], [ -0.04468369, -0.04588616, -0.00076493 ], [ 0.10685668, -0.03814279, -0.10603205 ], [ 0.00691436, 0.0023091, 0.03727379 ], [ -0.01290041, 0.03643321, 0.04909514 ], [ 0.04271809, 0.01422486, 0.03921311 ], [ 0.08548533, -0.06183695, -0.02632063 ], [ 0.01346599, -0.01546909, 0.01160834 ] ]

1.677

2.441123

pbe

true

46a4db12a6a21f5b280050637969b711_1_Zr4Pb4O20

[ "O", "Sr", "Tl" ]

12

A6B5C

O6Sr5Tl

Sr5 Tl1 O6

3

[ 1, 1, 1 ]

3

[ [ 6.37038293, 0.17425472, 0 ], [ 1.96041851, 6.07223749, 0 ], [ 0.98020925, 3.03611874, 5.52323449 ] ]

agm003675367

[ [ 4.16540169684655, 3.12324913775604, 3.7146015366744 ], [ 7.350593173338388, 3.2103765298069735, 1.8480291355282166 ], [ 4.16540072, 3.123246105, 0 ], [ 1.9604175166616116, 6.072234420193027, 3.675205354471783 ], [ 5.145608993153449, 6.15936181224396, 1.8086329533255998 ], [ 0, 0, 0 ], [ 5.2402058829889056, 1.6936758657431212, 1.9021710282428559 ], [ 3.0905955535671503, 4.552816340812935, 1.9021710282428559 ], [ 3.1265556560874366, 4.652568425374177, 5.52323449 ], [ 6.184455033912563, 4.630042524625823, 0 ], [ 6.22041513643285, 4.729794609187065, 3.621063461757144 ], [ 4.070804807011094, 7.588935084256879, 3.621063461757144 ] ]

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

[ "Sr", "Sr", "Sr", "Sr", "Sr", "Tl", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.5, 0.4166666666666667, 0.08333333333333333 ]

[ [ 0.37441728, 0.0786632, 0 ], [ 0.07866383, 0.34972382, 0 ], [ 0, 0, 0.371433 ] ]

-68.823277

[ 0.004, -0.002, 0.003, -0.002, 0.004, 0.123, 0.061, 0.061, 0.058, 0.058, 0.061, 0.061 ]

[ [ 0, 0, -0.00027463 ], [ 0, 0, 0.0000779 ], [ 0, 0, 0 ], [ 0, 0, -0.0000779 ], [ 0, 0, 0.00027463 ], [ 0, 0, 0 ], [ 0.00128284, -0.00127432, 0.0004127 ], [ -0.00128284, 0.00127432, 0.0004127 ], [ 0.0034061, -0.0005696, 0 ], [ -0.0034061, 0.0005696, 0 ], [ 0.00128284, -0.00127432, -0.0004127 ], [ -0.00128284, 0.00127432, -0.0004127 ] ]

0.563813

4.80026

pbe

true

7eb2bb0366e87b023298f56b172a13bd_12_Sr5Tl1O6

[ "Cu", "In", "Pt" ]

4

A2BC

CuInPt2

In1 Cu1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 4.49326019, 0, 0 ], [ 2.2466301, 3.89127747, 0 ], [ 2.2466301, 1.29709249, 3.66873158 ] ]

agm002146628

[ [ 2.2466300974999998, 1.29709249, 0.917182895 ], [ 0, 0, 0 ], [ 4.4932601949999995, 2.59418498, 1.83436579 ], [ 6.739890292499999, 3.89127747, 2.7515486850000004 ] ]

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

[ "Cu", "Pt", "Pt", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ -5.0097213, 0, 0 ], [ 0, -5.0097213, 0 ], [ 0, 0, -5.0097213 ] ]

-20.152304

[ 0, 0, 0, 0 ]

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

-0

1.905998

pbe

true

23fc571f2083e00652bffaae4b3472c4_225_In1Cu1Pt2

[ "Ca", "O", "Pu", "Rh" ]

18

A6BCD

CaO6PuRh

Ca2 Pu2 Rh2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.23551262, 0, 0 ], [ -2.61775631, 4.53408693, 0 ], [ 0, 0, 10.5451072 ] ]

agm005082600

[ [ 0, 0, 0 ], [ 0, 0, 5.2725536 ], [ 2.617756336177563, 1.5113622948863767, 2.6362768 ], [ -2.617756330332846e-8, 3.022724635113623, 7.9088304 ], [ -2.617756330332846e-8, 3.022724635113623, 2.6362768 ], [ 2.617756336177563, 1.5113622948863767, 7.9088304 ], [ 1.6900923469045157, 2.9386607591149128, 1.496560137508992 ], [ -0.9178450471298679, 1.6010891094380495, 1.496560137508992 ], [ 1.8455089840477885, 0.0056719613859528, 6.7691137375089925 ], [ 3.535601357129868, 2.9329978205619502, 9.048547062491009 ], [ 0.9178449947747418, 1.6010891094380495, 3.775993462491008 ], [ -1.6900923992596422, 2.9386607591149128, 3.775993462491008 ], [ 3.3900036883073374, 0.0056719613859528, 9.048547062491009 ], [ 0.772247325952211, 4.528414968614047, 3.775993462491008 ], [ 4.307848709259642, 1.5954261708850874, 6.7691137375089925 ], [ -0.7722473783073373, 4.528414968614047, 1.496560137508992 ], [ 1.6999113152252585, 2.9329978205619502, 6.7691137375089925 ], [ 0.9276639630954837, 1.5954261708850874, 9.048547062491009 ] ]

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

[ "Ca", "Ca", "Pu", "Pu", "Rh", "Rh", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.6666666666666666, 0.1111111111111111, 0.1111111111111111 ]

[ [ 0.05364604, 0, 0 ], [ 0, 0.05364604, 0 ], [ 0, 0, 0.6126659 ] ]

-144.911366

[ -0.004, -0.004, 1.678, 1.678, -0.181, -0.181, -0.081, -0.081, -0.081, -0.081, -0.081, -0.081, -0.081, -0.081, -0.081, -0.081, -0.081, -0.081 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00725544, -0.0082409, 0.01473421 ], [ -0.01076455, -0.00216295, 0.01473421 ], [ 0.00350911, -0.01040385, 0.01473421 ], [ 0.01076455, 0.00216295, -0.01473421 ], [ 0.01076455, -0.00216295, -0.01473421 ], [ -0.00725544, -0.0082409, -0.01473421 ], [ -0.00350911, -0.01040385, -0.01473421 ], [ -0.00350911, 0.01040385, -0.01473421 ], [ 0.00725544, 0.0082409, 0.01473421 ], [ 0.00350911, 0.01040385, 0.01473421 ], [ -0.01076455, 0.00216295, 0.01473421 ], [ -0.00725544, 0.0082409, -0.01473421 ] ]

1.893874

-0.349459

pbe

true

1a95fa1439e536bad7852b876ba248fb_163_Ca2Pu2Rh2O12

[ "Sc", "Sn", "Th", "Zn" ]

4

ABCD

ScSnThZn

Th1 Sc1 Zn1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 5.16942946, 0, 0 ], [ 2.58471473, 4.47685724, 0 ], [ 2.58471473, 1.49228575, 4.22082148 ] ]

agm001334496

[ [ 5.16942946, 2.984571495, 2.11041074 ], [ 7.75414419, 4.4768572424999995, 3.1656161099999998 ], [ 2.58471473, 1.4922857475, 1.05520537 ], [ 0, 0, 0 ] ]

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

[ "Sc", "Zn", "Sn", "Th" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.713725, 0, 0 ], [ 0, 2.713725, 0 ], [ 0, 0, 2.713725 ] ]

-20.342179

[ 0, 0, 0, 0 ]

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

0

4.344107

pbe

true

a49383f75e5f94651a26774092df692a_216_Th1Sc1Zn1Sn1

[ "C", "Co" ]

6

A2B

C2Co

Co2 C4

2

[ 1, 1, 1 ]

3

[ [ -2.13655996, 2.13655996, 2.40084886 ], [ 2.13655996, -2.13655996, 2.40084886 ], [ 2.13655996, 2.13655996, -2.40084886 ] ]

agm005455577

[ [ -1.1102230246251565e-16, 1.1102230246251565e-16, 3.60127329 ], [ 0, 0, 1.20042443 ], [ 0.5109645959202824, 1.6255953640797176, 0 ], [ 1.6255953640797176, 0.5109645959202825, 2.40084886 ], [ 2.6475245559202825, 0.5109645959202823, 1.3943224032555577e-16 ], [ -0.5109645959202823, 1.6255953640797176, 2.40084886 ] ]

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

[ "Co", "Co", "C", "C", "C", "C" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 0.0536508, 0, 0 ], [ 0, 0.0536508, 0 ], [ 0, 0, 0.14612477 ] ]

-43.724053

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00181154, 0.00181154, 0 ], [ 0.00181154, -0.00181154, 0 ], [ -0.00181154, -0.00181154, 0 ], [ 0.00181154, 0.00181154, 0 ] ]

0.000076

1.441858

pbe

true

a77b5b062ebef479f3d353236df695e5_140_Co2C4

[ "Ac", "Ag", "Se" ]

16

A2BC

AcAgSe2

Ac4 Ag4 Se8

3

[ 1, 1, 1 ]

3

[ [ 7.24647676, -0.11402837, 0 ], [ -1.0579597, 7.59808687, 0 ], [ 0, 0, 7.96643811 ] ]

agm005719640

[ [ 5.623284607255333, 1.437574676047246, 7.585535458742564 ], [ 1.0942123027446675, 2.247440388952754, 3.602316403742564 ], [ 0.5652324527446674, 6.046483823952754, 0.3809026512574362 ], [ 5.094304757255332, 5.236618111047246, 4.3641217062574365 ], [ 2.0173230191562186, 7.183459479254198, 5.27342640702277 ], [ 4.1711940408437815, 0.30059902074580175, 2.6930117029772305 ], [ 3.6422141908437813, 4.099642455745802, 1.2902073520227697 ], [ 2.5463028691562184, 3.3844160442541984, 6.676230757977231 ], [ 0.5037192037952961, 0.025132037187129804, 5.8249499278436065 ], [ 6.213777706204704, 3.65988302781287, 1.8417308728436064 ], [ 5.684797856204704, 7.458926462812871, 2.141488182156394 ], [ -0.025260646204703984, 3.82417547218713, 6.124707237156394 ], [ 2.6787992497885593, 1.5423461687556235, 0.8755870701222829 ], [ 2.149819399788559, 5.341389603755624, 3.107631984877717 ], [ 3.5097178102114412, 5.941712331244377, 7.090851039877718 ], [ 4.038697660211441, 2.142668896244377, 4.858806125122283 ] ]

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

[ "Ac", "Ac", "Ac", "Ac", "Ag", "Ag", "Ag", "Ag", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.2873118, -0.05282413, 0 ], [ -0.05282427, 1.2563022, 0 ], [ 0, 0, 1.2557567 ] ]

-77.103409

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

[ [ 0.00101889, 0.00009472, -0.00050152 ], [ -0.00101889, -0.00009472, -0.00050152 ], [ -0.00101889, -0.00009472, 0.00050152 ], [ 0.00101889, 0.00009472, 0.00050152 ], [ -0.00074251, 0.00454162, -0.00142918 ], [ 0.00074251, -0.00454162, 0.00142918 ], [ 0.00074251, -0.00454162, -0.00142918 ], [ -0.00074251, 0.00454162, 0.00142918 ], [ 0.00014687, -0.00002446, -0.00015993 ], [ -0.00014687, 0.00002446, -0.00015993 ], [ -0.00014687, 0.00002446, 0.00015993 ], [ 0.00014687, -0.00002446, 0.00015993 ], [ 0.00026888, 0.0011515, -0.00142122 ], [ 0.00026888, 0.0011515, 0.00142122 ], [ -0.00026888, -0.0011515, 0.00142122 ], [ -0.00026888, -0.0011515, -0.00142122 ] ]

0

-0.007896

pbe

true

dc79158319de54de39068b08564ad0c4_14_Ac4Ag4Se8

[ "Ga", "In", "Sr" ]

3

ABC

GaInSr

Sr1 In1 Ga1

3

[ 1, 1, 1 ]

3

[ [ 4.42105258, 0, 0 ], [ 0, 4.74830197, 0 ], [ 0, -2.37415098, 4.11215013 ] ]

agm001267911

[ [ 2.9782067020963594, 2.3741510104081764, 1.3707166962928328 ], [ 0.6015000308772364, 0, 0 ], [ 0.8413458470264035, -2.0408176572802328e-8, 2.741433433707167 ] ]

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

[ "Sr", "Ga", "In" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.3874826, 0, 0 ], [ 0, 2.2503288, 0 ], [ 0, 0, 2.2503288 ] ]

-8.671302

[ 0, 0, 0 ]

[ [ 0.00194908, 0, 0 ], [ 0.00013602, 0, 0 ], [ -0.00208511, 0, 0 ] ]

0.00008

1.808925

pbe

true

68d31e482f5b96c2a0c2f27994bb12fc_156_Sr1In1Ga1

[ "Al", "Br", "Hf" ]

8

A2BC

Al2BrHf

Hf2 Al4 Br2

3

[ 1, 1, 1 ]

3

[ [ 7.97523639, 0, 0 ], [ 0, 7.97523639, 0 ], [ 3.98761819, 3.98761819, 2.7510189 ] ]

agm002787719

[ [ 0, 0, 0 ], [ 7.975236387500001, 3.9876181925000003, 1.37550945 ], [ 6.056679628016942, 1.9938090962500001, 0.687754725 ], [ 1.9185567594830575, 5.98142729125, 0.687754725 ], [ 5.98142728875, 5.906174951983058, 2.063264175 ], [ 9.96904548375, 10.044297820516942, 2.063264175 ], [ 3.987618195, 3.987618195, 0 ], [ 3.9876181925000003, 7.975236387500001, 1.37550945 ] ]

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

[ "Hf", "Hf", "Al", "Al", "Al", "Al", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -0.53079003, 0, 0 ], [ 0, -0.53079003, 0 ], [ 0, 0, 3.0599673 ] ]

-35.235554

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00410337, 0, 0 ], [ -0.00410337, 0, 0 ], [ 0, -0.00410337, 0 ], [ 0, 0.00410337, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

6.0772

pbe

true

14ebd611ed755d3ede57c382328fa575_122_Hf2Al4Br2

[ "Ba", "Si", "Te" ]

4

A2BC

BaSi2Te

Ba1 Si2 Te1

3

[ 1, 1, 1 ]

3

[ [ 5.57586303, 0.01822055, 0.00631026 ], [ 4.12342822, 3.75338783, 0.00631026 ], [ 2.13547823, 0.83038929, 5.51303173 ] ]

agm004305026

[ [ 3.1203015915434134, 1.2133418127518565, 1.3235036751520226 ], [ 2.4274466879944585, 0.9439223983284148, 4.950065784287149 ], [ 8.430312115946203, 3.278160743228955, 4.095063088031731 ], [ 5.909571978877796, 2.2979608112785823, 3.432877612533209 ] ]

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

[ "Ba", "Si", "Si", "Te" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.16607705, -0.05225767, -0.0105061 ], [ -0.05225767, 0.28014535, -0.00408534 ], [ -0.0105062, -0.00408538, 0.24492437 ] ]

-16.700301

[ 0, 0, 0, 0 ]

[ [ 0.00260826, 0.00101423, -0.00145108 ], [ 0.00122299, 0.00047557, -0.00394628 ], [ -0.00624197, -0.00242722, -0.00037806 ], [ 0.00241072, 0.00093742, 0.00577542 ] ]

-0.000004

1.111641

pbe

true

2d29d74457b2dcb7b2aaa0e13b9655bd_8_Ba1Si2Te1

[ "Fe", "Mn", "Pu", "Si" ]

20

A6B2CD

FeMnPu2Si6

Pu4 Mn2 Fe2 Si12

4

[ 1, 1, 1 ]

3

[ [ 5.74998972, 0, 0 ], [ 2.87499486, 4.97963717, 0 ], [ 2.87499486, 1.65987906, 11.4062868 ] ]

agm004966159

[ [ 8.62498745499486, 4.979638831158704, 4.378807688245164 ], [ 2.87499198500514, 1.6598773988412958, 7.027479111754836 ], [ 8.624987426244912, 4.979638816171915, 9.894893345679959 ], [ 2.8749920137550893, 1.659877413828085, 1.51139345432004 ], [ 5.749986816255191, 3.3197564377401223, 3.0271235788814397 ], [ 5.7499926237448085, 3.3197597922598776, 8.37916322111856 ], [ 0, 0, 0 ], [ 5.74998972, 3.319758115, 5.7031434 ], [ 7.419582840052529, 2.3558181103140035, 4.353974034687072 ], [ 5.7499897487499485, 5.2476381729855355, 4.353974034687072 ], [ 4.080396657447368, 2.3558181103140035, 4.353974034687072 ], [ 4.080396599947472, 4.2836981196859965, 7.052312765312928 ], [ 5.749989691250052, 1.3918780570144647, 7.052312765312928 ], [ 7.419582782552633, 4.2836981196859965, 7.052312765312928 ], [ 7.392664378178145, 2.371356140113995, 9.634896619354873 ], [ 5.74998684500514, 5.216557088581846, 9.634896619354873 ], [ 4.107309311832137, 2.371356140113995, 9.634896619354873 ], [ 4.107315061821857, 4.268160089886005, 1.771390180645128 ], [ 5.749992594994859, 1.4229591414181546, 1.771390180645128 ], [ 7.392670128167863, 4.268160089886005, 1.771390180645128 ] ]

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

[ "Pu", "Pu", "Pu", "Pu", "Mn", "Mn", "Fe", "Fe", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.1, 0.1, 0.2, 0.6 ]

[ [ 2.4858162, 0, 0 ], [ 0, 2.4858162, 0 ], [ 0, 0, 2.4693544 ] ]

-164.769552

[ 4.923, 4.923, 5.11, 5.11, -0.695, -0.695, -0.997, -0.119, -0.026, -0.026, -0.026, -0.026, -0.026, -0.026, -0.027, -0.027, -0.027, -0.027, -0.027, -0.027 ]

[ [ 0, 0, -0.00587439 ], [ 0, 0, 0.00587439 ], [ 0, 0, 0.00010144 ], [ 0, 0, -0.00010144 ], [ 0, 0, 0.00022118 ], [ 0, 0, -0.00022118 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00237597, 0.00137177, 0.0050591 ], [ 0, -0.00274354, 0.0050591 ], [ 0.00237597, 0.00137177, 0.0050591 ], [ 0.00237597, -0.00137177, -0.0050591 ], [ 0, 0.00274354, -0.0050591 ], [ -0.00237597, -0.00137177, -0.0050591 ], [ -0.00135674, 0.00078331, -0.00173582 ], [ 0, -0.00156663, -0.00173582 ], [ 0.00135674, 0.00078331, -0.00173582 ], [ 0.00135674, -0.00078331, 0.00173582 ], [ 0, 0.00156663, 0.00173582 ], [ -0.00135674, -0.00078331, 0.00173582 ] ]

17.799685

19.759285

pbe

true

b6e555937f378ee597bcd496e9b4cdc3_166_Pu4Mn2Fe2Si12

[ "Cr", "Re", "Sr" ]

4

A2BC

CrRe2Sr

Sr1 Cr1 Re2

3

[ 1, 1, 1 ]

3

[ [ 3.15060516, 0, 0 ], [ 0, 4.5318817, 0 ], [ 0, 0, 5.01110095 ] ]

agm004223123

[ [ 0, 2.26594085, 2.505550475 ], [ 0, 0, 0 ], [ 1.57530258, 2.26594085, 0 ], [ 1.57530258, 0, 2.505550475 ] ]

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

[ "Cr", "Re", "Re", "Sr" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 5.764248, 0, 0 ], [ 0, 5.1391726, 0 ], [ 0, 0, 5.203291 ] ]

-31.575254

[ 2.925, 0.045, -0.4, 0.07 ]

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

2.8592

5.456644

pbe

true

ba94c9993072a1ff847a3d7b4fefa785_47_Sr1Cr1Re2

[ "Na", "O", "Te", "Zn" ]

12

A6B4CD

Na4O6TeZn

Na4 O6 Te1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 2.732368507, -4.702450171, 0 ], [ 2.732368507, 4.702450171, 0 ], [ -1.86239762, 0, 5.266880185 ] ]

oqmd-5538120

[ [ 2.732369999999998, -0.00868000000000023, 0 ], [ 1.8011699999999988, -4.610889999999999, 2.6334400000000007 ], [ 1.8011699999999993, -1.5141000000000011, 2.6334400000000007 ], [ 1.8011699999999993, 1.445909999999998, 2.6334400000000007 ], [ 3.85021, -1.6645200000000038, 1.1110200000000012 ], [ 0.726580000000001, -0.12317999999999955, 1.1219199999999998 ], [ 3.611270000000001, 1.7780900000000015, 1.1324300000000018 ], [ -0.008930000000000497, 1.7780899999999982, 4.134449999999999 ], [ 2.8757599999999974, -0.12317999999999991, 4.144960000000001 ], [ -0.2478699999999995, -1.664520000000001, 4.1558600000000006 ], [ 2.732370000000001, 3.126960000000002, 0 ], [ 2.732370000000001, -3.122139999999998, 0 ] ]

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

[ "Na", "Na", "Na", "Na", "O", "O", "O", "O", "O", "O", "Te", "Zn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.5, 0.08333333333333333, 0.08333333333333333 ]

[ [ 59.80306908, 0, 0.72948496 ], [ 0, 61.30264455, 0 ], [ 0.72948496, 0, 66.90773791 ] ]

-57.4756

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

[ [ 0, 0.001323, 0 ], [ 0, -0.035973, 0 ], [ 0, -0.00307, 0 ], [ 0, 0.048629, 0 ], [ 0.002764, 0.004851, -0.005043 ], [ 0.010207, 0.014278, 0.02316 ], [ 0.011661, -0.018802, 0.01607 ], [ -0.011661, -0.018802, -0.01607 ], [ -0.010207, 0.014278, -0.02316 ], [ -0.002764, 0.004851, 0.005043 ], [ 0, -0.009831, 0 ], [ 0, -0.001732, 0 ] ]

null

pbe

true

07e86316f51ccc57c59c80d2ede2f96e_5_Na4Zn1Te1O6

[ "As", "W" ]

12

AB

AsW

As6 W6

2

[ 1, 1, 1 ]

3

[ [ 6.94063, 0, 0 ], [ 0, 6.94063, 0 ], [ 0, 0, 6.94063 ] ]

agm004468290

[ [ 1.7351575, 0, 3.470315 ], [ 5.2054725, 0, 3.470315 ], [ 0, 3.470315, 1.7351575 ], [ 0, 3.470315, 5.2054725 ], [ 3.470315, 1.7351575, 0 ], [ 3.470315, 5.2054725, 0 ], [ 1.7351575, 3.470315, 0 ], [ 5.2054725, 3.470315, 0 ], [ 3.470315, 0, 1.7351575 ], [ 3.470315, 0, 5.2054725 ], [ 0, 1.7351575, 3.470315 ], [ 0, 5.2054725, 3.470315 ] ]

[{"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"]}]

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

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 3.4738357, 0, 0 ], [ 0, 3.4738357, 0 ], [ 0, 0, 3.4738357 ] ]

-91.739949

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

[ [ 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 ] ]

-0.006175

15.263141

pbe

true

8f05dd5edd9767e6b58ace22bbbc8467_223_As6W6

[ "Cd", "Fe", "Pt", "Sr" ]

5

A2BCD

CdFePtSr2

Sr2 Cd1 Fe1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 5.7698653, 0, 0 ], [ 0, 5.22221676, 0 ], [ 0, 0, 5.7698653 ] ]

agm001491545

[ [ 0, 0, 2.88493265 ], [ 2.88493265, 0, 0 ], [ 2.88493265, 2.61110838, 2.88493265 ], [ 0, 0, 0 ], [ 0, 2.61110838, 0 ] ]

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

[ "Sr", "Sr", "Fe", "Pt", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.0444894, 0, 0 ], [ 0, 2.3618345, 0 ], [ 0, 0, 1.0444894 ] ]

-17.647985

[ -0.012, -0.013, 3.136, 0.014, 0.004 ]

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

3.269625

11.482714

pbe

true

087c2ae43afe7ebb9d145fb49c4657b3_123_Sr2Cd1Fe1Pt1

[ "Co", "In", "Pt", "Zn" ]

4

ABCD

CoInPtZn

Zn1 In1 Co1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 4.42273845, 0, 0 ], [ 2.21136923, 3.83020385, 0 ], [ 2.21136923, 1.27673462, 3.61115082 ] ]

agm001300211

[ [ 4.422738454999999, 2.553469235, 1.80557541 ], [ 2.2113692274999996, 1.2767346175, 0.902787705 ], [ 6.6341076825, 3.8302038525000004, 2.708363115 ], [ 0, 0, 0 ] ]

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

[ "Zn", "Co", "Pt", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.338662, 0, 0 ], [ 0, 6.338662, 0 ], [ 0, 0, 6.338662 ] ]

-17.853222

[ -0.019, 1.16, 0.062, -0.027 ]

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

1.144838

2.107267

pbe

true

1abe8c2290258d5658397d9c07f8697f_216_Zn1In1Co1Pt1

[ "Ir", "Nb", "Rh" ]

12

A4BC

IrNbRh4

Nb2 Ir2 Rh8

3

[ 1, 1, 1 ]

3

[ [ 5.19925721, -1.1521971, 0 ], [ -1.40523213, 5.06057497, 0 ], [ 0, 0, 7.49874987 ] ]

agm003746002

[ [ -0.3513080325, 1.2651437425, 5.624030157875559 ], [ -1.0539240975, 3.7954312275, 1.8747197121244412 ], [ 2.2483205725, 0.6890451925000001, 1.8746607719504627 ], [ 1.5457045075, 3.2193326775, 5.624089098049537 ], [ 0.622555336403442, 2.229870833494664, 0.455960735970363 ], [ 0.6225823459290996, 2.2300926653766386, 3.2935922943390494 ], [ 3.874085808596558, -0.8517804484946637, 0.455960735970363 ], [ 3.1714427340709004, 1.6782852046233616, 4.20515757566095 ], [ 3.8740587990709003, -0.8520022803766385, 3.2935922943390494 ], [ -0.080060728596558, 4.760158318494664, 7.042789134029637 ], [ -0.08003371907090037, 4.760380150376639, 4.20515757566095 ], [ 3.1714697435965578, 1.6785070365053365, 7.042789134029637 ] ]

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

[ "Nb", "Nb", "Ir", "Ir", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 11.671305, -0.06133494, 0 ], [ -0.06133167, 11.705162, 0 ], [ 0, 0, 11.949953 ] ]

-98.291711

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00485265, -0.00284676, -0.00419245 ], [ -0.00485265, -0.00284676, 0.00419245 ], [ 0.00485265, 0.00284676, -0.00419245 ], [ 0.00485265, 0.00284676, -0.00419245 ], [ 0.00485265, 0.00284676, 0.00419245 ], [ -0.00485265, -0.00284676, 0.00419245 ], [ -0.00485265, -0.00284676, -0.00419245 ], [ 0.00485265, 0.00284676, 0.00419245 ] ]

0

10.683669

pbe

true

556b1e67b1f4ac3f803aa0cd1eb49d19_12_Nb2Ir2Rh8

[ "Ca", "O", "Sn" ]

26

A7B5C

CaO7Sn5

Ca2 Sn10 O14

3

[ 1, 1, 1 ]

3

[ [ 1.61178842, -5.3417229, 0 ], [ 1.61178842, 5.3417229, 0 ], [ 0, 0, 23.60137792 ] ]

agm005288441

[ [ 1.61178842, 3.4070412475714678, 5.90034448 ], [ 1.6117884199999999, -3.4070412475714678, 17.70103344 ], [ 1.6117884200000003, -2.388119356186848, 2.0946055334216767 ], [ 1.6117884199999999, -0.5598042268322758, 15.782746720605267 ], [ 0, 0, 0 ], [ 0, 0, 11.80068896 ], [ 1.61178842, 0.5598042268322759, 7.818631199394733 ], [ 1.61178842, 2.388119356186848, 21.506772386578323 ], [ 1.61178842, 2.388119356186848, 13.895294493421677 ], [ 1.6117884200000003, -2.388119356186848, 9.706083426578324 ], [ 1.61178842, 0.5598042268322759, 3.982057760605267 ], [ 1.6117884199999999, -0.5598042268322758, 19.619320159394736 ], [ 1.61178842, 1.362206965711914, 9.749988125867784 ], [ 1.61178842, -1.3622069657119138, 13.851389794132219 ], [ 1.61178842, -1.3622069657119138, 21.550677085867783 ], [ 1.61178842, 1.362206965711914, 2.050700834132218 ], [ 1.6117884200000003, -3.32196245176413, 7.448120247842028 ], [ 1.61178842, 3.32196245176413, 16.153257672157974 ], [ 1.61178842, 3.32196245176413, 19.24880920784203 ], [ 1.6117884200000003, -3.32196245176413, 4.3525687121579715 ], [ 1.61178842, 4.588844769808674, 8.158423541501882 ], [ 1.61178842, -4.5888447698086745, 15.44295437849812 ], [ 1.61178842, -4.5888447698086745, 19.95911250150188 ], [ 1.61178842, 4.588844769808674, 3.642265418498119 ], [ 1.6117884200000003, -0.2248644193571942, 5.90034448 ], [ 1.61178842, 0.22486441935719403, 17.70103344 ] ]

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

[ "Ca", "Ca", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.07692307692307693, 0.5384615384615384, 0.38461538461538464 ]

[ [ 0.7071557, 0, 0 ], [ 0, 0.62503266, 0 ], [ 0, 0, 0.940018 ] ]

-151.244886

[ 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, 0.00068908, 0 ], [ 0, -0.00068908, 0 ], [ 0, 0.00381984, 0.000741 ], [ 0, -0.00255783, 0.00054817 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00255783, -0.00054817 ], [ 0, -0.00381984, -0.000741 ], [ 0, -0.00381984, 0.000741 ], [ 0, 0.00381984, -0.000741 ], [ 0, 0.00255783, 0.00054817 ], [ 0, -0.00255783, -0.00054817 ], [ 0, -0.00001516, -0.00371334 ], [ 0, 0.00001516, 0.00371334 ], [ 0, 0.00001516, -0.00371334 ], [ 0, -0.00001516, 0.00371334 ], [ 0, 0.00228271, -0.0009219 ], [ 0, -0.00228271, 0.0009219 ], [ 0, -0.00228271, -0.0009219 ], [ 0, 0.00228271, 0.0009219 ], [ 0, -0.00139438, -0.00229916 ], [ 0, 0.00139438, 0.00229916 ], [ 0, 0.00139438, -0.00229916 ], [ 0, -0.00139438, 0.00229916 ], [ 0, 0.00120565, 0 ], [ 0, -0.00120565, 0 ] ]

-0

4.434712

pbe

true

dab668ee8b5743a00091b8decf665643_63_Ca2Sn10O14

[ "Mg", "N", "Nb" ]

18

A4B4C

Mg4N4Nb

Mg8 Nb2 N8

3

[ 1, 1, 1 ]

3

[ [ 5.91432741, -0.20451554, 0 ], [ -0.76588762, 5.86809283, 0 ], [ 0, 0, 6.74299744 ] ]

agm006046709

[ [ 0.266870483936936, 4.929270430123934, 3.37149872 ], [ 0.266870483936936, 4.929270430123934, 0 ], [ 2.667559290928985, 4.884136287728857, 5.05724808 ], [ 0.5400431564955601, 2.543747246666432, 1.68574936 ], [ 4.60839663350444, 3.119830043333568, 5.05724808 ], [ 2.480880499071015, 0.779441002271143, 1.68574936 ], [ 4.8815693060630645, 0.7343068598760663, 0 ], [ 4.8815693060630645, 0.7343068598760663, 3.37149872 ], [ 1.754717094395546, 1.9302888431357956, 5.05724808 ], [ 3.393722695604454, 3.7332884468642042, 1.68574936 ], [ 0.8292139846448435, 3.8032913084905373, 5.05724808 ], [ 1.4412133471715671, 4.476525498357761, 1.68574936 ], [ 1.0884387093664123, 1.1973446339797873, 3.3173864352638973 ], [ 1.0884387093664123, 1.1973446339797873, 0.0541122847361024 ], [ 4.060001080633588, 4.466232656020213, 3.425611004736102 ], [ 4.060001080633588, 4.466232656020213, 6.688885155263898 ], [ 4.319225805355157, 1.8602859815094628, 1.68574936 ], [ 3.707226442828433, 1.187051791642239, 5.05724808 ] ]

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

[ "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Nb", "Nb", "N", "N", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.4444444444444444, 0.4444444444444444, 0.1111111111111111 ]

[ [ 0.75722325, -0.12049332, 0 ], [ -0.12049332, 0.73420745, 0 ], [ 0, 0, 0.5416954 ] ]

-112.516797

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

[ [ -0.01131163, 0.01028277, 0 ], [ -0.01131163, 0.01028277, 0 ], [ -0.00571634, -0.00548424, 0 ], [ 0.00491592, 0.00621186, 0 ], [ -0.00491592, -0.00621186, 0 ], [ 0.00571634, 0.00548424, 0 ], [ 0.01131163, -0.01028277, 0 ], [ 0.01131163, -0.01028277, 0 ], [ 0.00004403, 0.00004843, 0 ], [ -0.00004403, -0.00004843, 0 ], [ -0.00053526, -0.00179921, 0 ], [ 0.00174017, 0.0007039, 0 ], [ 0.00238797, 0.0026269, 0.00062625 ], [ 0.00238797, 0.0026269, -0.00062625 ], [ -0.00238797, -0.0026269, -0.00062625 ], [ -0.00238797, -0.0026269, 0.00062625 ], [ 0.00053526, 0.00179921, 0 ], [ -0.00174017, -0.0007039, 0 ] ]

0

0.785761

pbe

true

fee0b103d5be4cd6c8ba398e3b85f615_63_Mg8Nb2N8

[ "Na", "Nd", "Se" ]

7

A3B3C

Na3NdSe3

Na3 Nd1 Se3

3

[ 1, 1, 1 ]

3

[ [ 4.36302021, 0.04818091, 0 ], [ -2.45477706, 8.45815471, 0 ], [ 0, 0, 18.80915186 ] ]

agm2000056854

[ [ 0.924012739870718, 3.8630269239945094, 11.286188183167932 ], [ 0.924012745336057, 3.863026754349606, 7.522964053015105 ], [ 3.313730651205465, 0.48558100358918266, 9.40457593 ], [ -1.2819326335039989, 6.089373608293013, 9.404575553816963 ], [ 0.8928966846228038, 6.745233761070242, 11.309151900490768 ], [ 0.8928967091705743, 6.745233676488696, 7.50000014760075 ], [ 3.1100264444408805, 3.267479201804652, 9.40457574190848 ] ]

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

[ "Na", "Na", "Na", "Nd", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.14285714285714285, 0.42857142857142855 ]

[ [ 0.03243686, -0.01384381, 0 ], [ -0.01384378, -0.00430837, 0 ], [ 0, 0, -0.01971035 ] ]

-26.844127

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

[ [ 0.0000149, 0.00086874, -0.00169231 ], [ 0.0000149, 0.00086874, 0.00169231 ], [ 0.00130415, 0.00077391, 0 ], [ 0.00000274, -0.0041064, 0 ], [ 0.00153196, 0.00090533, 0.00100563 ], [ 0.00153196, 0.00090533, -0.00100563 ], [ -0.00440061, -0.00021566, 0 ] ]

0

-0.005663

pbe

true

bc1c6155dd21bffa1364d149b9866845_6_Na3Nd1Se3

[ "As", "Fe", "Pb", "Zr" ]

5

A2BCD

AsFe2PbZr

Zr1 Fe2 As1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.78212122, 0, 0 ], [ 0, 5.5330593, 0 ], [ 0, 0, 4.78212122 ] ]

agm001431576

[ [ 0, 0, 0 ], [ 2.39106061, 2.76652965, 2.39106061 ], [ 0, 0, 2.39106061 ], [ 2.39106061, 0, 0 ], [ 0, 2.76652965, 0 ] ]

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

[ "Pb", "As", "Fe", "Fe", "Zr" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 2.8019335, 0, 0 ], [ 0, 3.383485, 0 ], [ 0, 0, 2.8019335 ] ]

-27.03251

[ -0.055, -0.005, 2.854, 2.722, -0.144 ]

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

5.402638

8.409261

pbe

true

3ae110e5db294b4d0291fcfe64c0b3cf_123_Zr1Fe2As1Pb1

[ "Ba", "Mn", "O", "Sn" ]

15

A9B3C2D

Ba3MnO9Sn2

Ba3 Mn1 Sn2 O9

4

[ 1, 1, 1 ]

3

[ [ 5.82640538, 0, 0 ], [ -2.91320269, 5.04581507, 0 ], [ 0, 0, 7.12708431 ] ]

agm004672504

[ [ -2.9132027024083616e-8, 3.363876730152717, 4.724900115689441 ], [ 0, 0, 0 ], [ 2.913202719132027, 1.681938339847283, 2.4021841943105584 ], [ 0, 0, 3.563542155 ], [ -2.9132027024083616e-8, 3.363876730152717, 1.2288909331522186 ], [ 2.913202719132027, 1.681938339847283, 5.8981933768477806 ], [ 4.417944214207793, 0.8131754329189373, 4.7093674906859135 ], [ 2.9132026900000003, 3.4194642041621255, 4.7093674906859135 ], [ 1.4084611657922075, 0.8131754329189373, 4.7093674906859135 ], [ 1.5047415242077926, 4.232639637081062, 2.4177168193140863 ], [ 5.224525523107531e-17, 1.6263508658378747, 2.4177168193140863 ], [ -1.5047415242077926, 4.232639637081062, 2.4177168193140863 ], [ 2.91320269, 0, 0 ], [ -1.456601345, 2.522907535, 0 ], [ 1.456601345, 2.522907535, 0 ] ]

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

[ "Ba", "Ba", "Ba", "Mn", "Sn", "Sn", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.06666666666666667, 0.6, 0.13333333333333333 ]

[ [ 0.7662329, 0, 0 ], [ 0, 0.7662329, 0 ], [ 0, 0, 0.66414 ] ]

-97.056683

[ 0.006, 0.004, 0.006, 3.261, -0.011, -0.011, -0.043, -0.043, -0.043, -0.043, -0.043, -0.043, -0.023, -0.023, -0.023 ]

[ [ 0, 0, -0.00221769 ], [ 0, 0, 0 ], [ 0, 0, 0.00221769 ], [ 0, 0, 0 ], [ 0, 0, -0.00031561 ], [ 0, 0, 0.00031561 ], [ -0.00204315, 0.00117961, 0.0031624 ], [ 0, -0.00235922, 0.0031624 ], [ 0.00204315, 0.00117961, 0.0031624 ], [ -0.00204315, -0.00117961, -0.0031624 ], [ 0, 0.00235922, -0.0031624 ], [ 0.00204315, -0.00117961, -0.0031624 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.000229

1.245133

pbe

true

4310799fc2e675c1883aa19f40a93c56_164_Ba3Mn1Sn2O9

[ "Ac", "La", "Ni" ]

8

A2BC

AcLa2Ni

Ac2 La4 Ni2

3

[ 1, 1, 1 ]

3

[ [ 5.21932617, -0.0022774, 0 ], [ -2.61193658, 6.19353149, 0 ], [ 0, 0, 7.72674287 ] ]

agm003622270

[ [ 2.607365351863127, 5.749688326647733, 1.9316857175 ], [ 0.000024238136873843704, 0.44156576335226705, 5.7950571525 ], [ -0.0001984863611736107, 4.283424748349674, 4.083109416585068 ], [ 2.607588076361174, 1.9078293416503256, 3.6436334534149317 ], [ -0.0001984863611736107, 4.283424748349674, 7.507004888414931 ], [ 2.607588076361174, 1.9078293416503256, 0.2197379815850681 ], [ 2.5939408732067766, 3.6721784411052716, 5.7950571525 ], [ 0.013448716793224175, 2.519075648894728, 1.9316857175 ] ]

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

[ "Ac", "Ac", "La", "La", "La", "La", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -1.2007234, -0.0118632, 0 ], [ -0.01186317, -1.297914, 0 ], [ 0, 0, -1.3088465 ] ]

-40.729456

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

[ [ 0.00044711, -0.00083166, 0 ], [ -0.00044711, 0.00083166, 0 ], [ 0.00057917, 0.0004581, -0.00137106 ], [ -0.00057917, -0.0004581, 0.00137106 ], [ 0.00057917, 0.0004581, 0.00137106 ], [ -0.00057917, -0.0004581, -0.00137106 ], [ -0.00288437, 0.00002655, 0 ], [ 0.00288437, -0.00002655, 0 ] ]

-0.000009

8.44587

pbe

true

bf5ac49ff8f3805c80b172c4ca2222c5_11_Ac2La4Ni2

[ "Al", "Ge", "Tc" ]

10

A2B2C

AlGe2Tc2

Al2 Tc4 Ge4

3

[ 1, 1, 1 ]

3

[ [ 7.05744821, 0, 0 ], [ 0, 7.05744821, 0 ], [ 0, 0, 3.03312024 ] ]

agm002956120

[ [ 2.5328826636045036, 6.061606768604505, 0 ], [ 6.061606768604505, 4.524565546395496, 0 ], [ 4.524565546395496, 0.9958414413954964, 0 ], [ 0.9958414413954964, 2.5328826636045036, 0 ], [ 1.0978611603144546, 4.626585265314455, 1.51656012 ], [ 4.626585265314455, 5.959587049685545, 1.51656012 ], [ 5.959587049685545, 2.430862944685546, 1.51656012 ], [ 2.430862944685546, 1.0978611603144546, 1.51656012 ], [ 0, 0, 0 ], [ 3.528724105, 3.528724105, 0 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Tc", "Tc", "Tc", "Tc", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 5.570265, 0, 0 ], [ 0, 5.570265, 0 ], [ 0, 0, -3.91784 ] ]

-67.219101

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

[ [ -0.0127737, -0.0127737, 0 ], [ -0.0127737, 0.0127737, 0 ], [ 0.0127737, 0.0127737, 0 ], [ 0.0127737, -0.0127737, 0 ], [ -0.00546529, -0.00546529, 0 ], [ -0.00546529, 0.00546529, 0 ], [ 0.00546529, 0.00546529, 0 ], [ 0.00546529, -0.00546529, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

5.26874

pbe

true

50148895b8903b17a014e67d1a002e1a_127_Al2Tc4Ge4

[ "Cs", "Ni", "V" ]

4

A2BC

CsNiV2

Cs1 V2 Ni1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.19875421, 3.19875421 ], [ 3.19875421, 0, 3.19875421 ], [ 3.19875421, 3.19875421, 0 ] ]

agm002747484

[ [ 3.19875421, 3.19875421, 3.19875421 ], [ 0, 0, 0 ], [ 1.599377105, 1.599377105, 1.599377105 ], [ 4.798131315, 4.798131315, 4.798131315 ] ]

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

[ "Cs", "Ni", "V", "V" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.2713055, 0, 0 ], [ 0, 0.2713055, 0 ], [ 0, 0, 0.2713055 ] ]

-18.525472

[ 0.004, -0.011, 0.086, 0.086 ]

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

0.194204

6.412256

pbe

true

0379792a7db60f649580e3aa5c0b1ce7_225_Cs1V2Ni1

[ "Cl", "Fe" ]

15

A11B4

Cl11Fe4

Fe4 Cl11

2

[ 1, 1, 1 ]

3

[ [ 11.61506692, -1.40800288, 0 ], [ -6.51322822, 6.88002788, 0 ], [ 0, 0, 20.0066299 ] ]

agm2000116759

[ [ -2.601345380535046, 6.212878246612907, 9.196221091082531 ], [ -2.109232159493207, 2.863086224291511, 9.837382562471287 ], [ 3.981624427715428, 3.2112018396965403, 11.266572174681707 ], [ -0.08626464701867383, 0.33685072911230923, 9.65520359106598 ], [ 3.947322041369432, 1.0070230886531493, 11.136652321171892 ], [ 7.848201081507078, 0.455575500643768, 10.775550257311203 ], [ 6.038093555242305, 4.0999678376184665, 11.271182102343264 ], [ -0.343840087586894, 1.8479835244833853, 11.299886214459692 ], [ -1.5391825247604083, 4.907938579474771, 10.839260369896259 ], [ 2.777742087413285, 3.9069852703597956, 12.885554281305879 ], [ 1.8892489071913348, 0.45159059050142764, 8.482399341156658 ], [ -1.117222046835812, 1.7691205488136827, 8.043141577657918 ], [ 3.3768453227947948, 4.166803874501314, 9.275546578370836 ], [ -3.314149965684603, 4.247470659441978, 8.206247228448062 ], [ 5.3499635499639355, 0.22770128291468886, 7.878924558576832 ] ]

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

[ "Fe", "Fe", "Fe", "Fe", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.7333333333333333, 0.26666666666666666 ]

[ [ 0.20731702, 0.01848353, -0.01339799 ], [ 0.01848359, 0.2066775, -0.00340677 ], [ -0.01339802, -0.00340677, -0.2199112 ] ]

-65.125498

[ 3.69, 3.709, -3.662, 3.638, -0.106, 0.277, -0.094, 0.225, 0.194, -0.279, 0.177, 0.212, -0.031, 0.234, 0.297 ]

[ [ -0.00897349, -0.00036728, 0.00639527 ], [ -0.0014324, 0.00830903, 0.00240389 ], [ 0.00890634, -0.00075903, -0.003823 ], [ 0.00797281, -0.00433614, -0.00075513 ], [ -0.00274314, -0.00216676, -0.00225752 ], [ -0.00136677, 0.00068757, 0.0018903 ], [ -0.0056023, 0.0015255, 0.00000261 ], [ -0.00231149, 0.00137062, -0.00181332 ], [ -0.0014032, -0.00201493, -0.00463706 ], [ -0.0004586, -0.00101143, -0.00092465 ], [ 0.00266549, -0.00203432, 0.00095966 ], [ -0.00016791, -0.00147178, 0.00209046 ], [ 0.00183826, -0.0006637, 0.002616 ], [ 0.00201296, -0.00088293, 0.00165017 ], [ 0.00106344, 0.00381558, -0.00379769 ] ]

9.081286

4.876959

pbe

true

86b1cf9fe13501036898dca893b6330e_1_Fe4Cl11

[ "Sc", "Tc" ]

8

A3B

Sc3Tc

Sc6 Tc2

2

[ 1, 1, 1 ]

3

[ [ 5.44423035, 0, 0 ], [ 0, 5.44423035, 0 ], [ 0, 0, 5.44423035 ] ]

agm005495435

[ [ 0, 1.3610575875, 2.722115175 ], [ 0, 4.0831727625, 2.722115175 ], [ 1.3610575875, 2.722115175, 0 ], [ 2.722115175, 0, 1.3610575875 ], [ 2.722115175, 0, 4.0831727625 ], [ 4.0831727625, 2.722115175, 0 ], [ 0, 0, 0 ], [ 2.722115175, 2.722115175, 2.722115175 ] ]

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

[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Tc", "Tc" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 5.1285872, 0, 0 ], [ 0, 5.1285872, 0 ], [ 0, 0, 5.1285872 ] ]

-57.757452

[ 0.133, 0.133, 0.133, 0.133, 0.133, 0.133, -0.036, -0.036 ]

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

1.173568

15.343562

pbe

true

be0f6d8b1da09d158feaba7eaf6da503_223_Sc6Tc2

[ "K", "S", "Sb", "Sn" ]

8

A4B2CD

K2S4SbSn

K2 Sn1 Sb1 S4

4

[ 1, 1, 1 ]

3

[ [ 6.80121867, 0.32544128, 0.49856273 ], [ -2.60353344, 6.29158968, -0.4985631 ], [ -2.60353293, -2.98835178, 5.55899471 ] ]

agm004761707

[ [ 0.7970760224999998, 4.134324955, 1.2651077175 ], [ 0, 0, 0 ], [ -2.603533185, 1.6516189500000003, 2.530215805 ], [ 0.7970762775, -0.5056457749999997, 4.2938866225000005 ], [ 1.7804672237068735, 1.694615940542395, 2.9502891739968624 ], [ -1.5357424680478864, -0.5173659736058879, 2.820365986345153 ], [ 4.972122618012801, 2.977384671599219, 0.9482759453296087 ], [ -2.0285427736722985, 3.102733001405735, 4.399051516770567 ] ]

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

[ "K", "K", "Sn", "Sb", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.125, 0.125 ]

[ [ 0.6045243, 0.02800018, 0.042894 ], [ 0.0279991, 0.6308993, -0.0272117 ], [ 0.04289471, -0.02721059, 0.6069752 ] ]

-31.964003

[ 0.008, 0.002, 0.008, 0.271, 0.034, 0.034, 0.034, 0.034 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.0018479, 0.00059376, 0.00071933 ], [ -0.00040781, 0.00185053, -0.00083303 ], [ -0.00025022, -0.00143309, 0.00147253 ], [ -0.00118987, -0.00101119, -0.00135883 ] ]

1.000913

-0.29657

pbe

true

c1ee2049da4e10ec2044655f9bba8735_82_K2Sn1Sb1S4

[ "La", "O", "Pd", "Rb" ]

12

A6B3C2D

La2O6PdRb3

Rb3 La2 Pd1 O6

4

[ 1, 1, 1 ]

3

[ [ 6.18852485, 0.13984944, -0.04456119 ], [ -2.97162336, 5.43017976, -0.04456119 ], [ -1.11955475, -1.93849663, 6.60005004 ] ]

agm004624599

[ [ -2.0502883099946754, 3.605533280068519, 3.25546383 ], [ 4.147635049994675, 0.025999289931481595, 3.25546383 ], [ 1.04867337, 1.8157662849999998, 3.25546383 ], [ 0.08533949845923552, 3.6646686649321656, -0.04456119 ], [ 3.1315619915407646, 1.9053605350678342, -0.04456119 ], [ 0, 0, 0 ], [ 2.980105345576026, 1.9921830817141273, 5.420713523779794 ], [ 2.0502335410428945, 3.5499566012881147, 1.3278688207585385 ], [ -0.8827586055760257, 1.6393494882858723, 1.090214136220206 ], [ 0.23623369649160897, 3.5768722206401544, 5.420713523779794 ], [ 0.047113198957105626, 0.08157596871188526, 5.183058839241462 ], [ 1.8611130435083914, 0.05466034935984507, 1.090214136220206 ] ]

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

[ "Rb", "Rb", "Rb", "La", "La", "Pd", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.08333333333333333, 0.25 ]

[ [ 0.5302371, -0.03600269, -0.02456135 ], [ -0.03600269, 0.48869175, -0.04252771 ], [ -0.02456138, -0.04252776, 0.5819558 ] ]

-70.636473

[ -0.001, -0.001, 0.007, -0.004, -0.004, 0.526, 0.024, 0.181, 0.024, 0.024, 0.181, 0.024 ]

[ [ -0.00104239, 0.00060202, 0 ], [ 0.00104239, -0.00060202, 0 ], [ 0, 0, 0 ], [ -0.00292895, 0.00169158, 0 ], [ 0.00292895, -0.00169158, 0 ], [ 0, 0, 0 ], [ -0.00039038, -0.00383515, 0.00314678 ], [ 0.00016493, 0.00028557, 0.00073389 ], [ 0.00039038, 0.00383515, -0.00314678 ], [ -0.00312678, -0.00225478, 0.00314678 ], [ -0.00016493, -0.00028557, -0.00073389 ], [ 0.00312678, 0.00225478, -0.00314678 ] ]

1.083666

0.070775

pbe

true

f68f59ef65eda403a0eb637c14d12b27_12_Rb3La2Pd1O6

[ "Nb", "O", "Sn", "Sr" ]

12

A8B2CD

NbO8Sn2Sr

Sr1 Nb1 Sn2 O8

4

[ 1, 1, 1 ]

3

[ [ 4.93992462, 0.05911135, -0.00333341 ], [ 0.11162984, 4.9374393, -0.00532062 ], [ 0.00446092, 0.00740349, 6.80020649 ] ]

agm004900483

[ [ 0.00223046, 0.003701745, 3.400103245 ], [ 0, 0, 0 ], [ 2.5291512757063814, 2.5039170253930876, 5.166880353651671 ], [ 2.526864104293619, 2.5000371146069127, 1.6246721063483285 ], [ 1.0884441927267308, 3.9496585201946104, 1.4045546480764954 ], [ 3.5469194518169243, 3.5137103054975505, 6.794126683392314 ], [ 3.9649306073314823, 1.0499575421981426, 1.4057241224798056 ], [ 3.967571187273269, 1.0542956198053899, 5.3869978119235045 ], [ 1.5090959281830756, 1.4902438345024496, -0.0025742233923133 ], [ 1.0910847726685182, 3.9539965978018574, 5.385828337520194 ], [ 3.3633552364237103, 3.335525759948617, 3.3943329190286557 ], [ 1.6926601435762898, 1.668428380051383, 3.397219540971344 ] ]

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

[ "Sr", "Nb", "Sn", "Sn", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.6666666666666666, 0.16666666666666666, 0.08333333333333333 ]

[ [ 1.1836201, -0.07983741, 0.00001005 ], [ -0.07983363, 1.2278762, -0.00007549 ], [ 0.00001005, -0.00007549, 1.080579 ] ]

-82.635651

[ 0.019, -0.009, -0.011, -0.011, 0.007, 0.021, 0.007, 0.007, 0.021, 0.007, 0.268, 0.268 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00000107, -0.00000177, -0.00162639 ], [ 0.00000107, 0.00000177, 0.00162639 ], [ 0.00195212, -0.00060392, 0.00296246 ], [ 0.00042627, -0.00008864, -1.9e-7 ], [ -0.00194824, 0.00061037, 0.00296375 ], [ -0.00195212, 0.00060392, -0.00296246 ], [ -0.00042627, 0.00008864, 1.9e-7 ], [ 0.00194824, -0.00061037, -0.00296375 ], [ 0.00164206, -0.00374283, 0.00000289 ], [ -0.00164206, 0.00374283, -0.00000289 ] ]

0.702306

4.112023

pbe

true

25890740f9d73ba674d19117b9578bc2_10_Sr1Nb1Sn2O8

[ "Os", "Se" ]

4

A3B

OsSe3

Os1 Se3

2

[ 1, 1, 1 ]

3

[ [ 2.5721658, 0, 0 ], [ 0, 5.17372592, 0 ], [ 0, 0, 19.93963507 ] ]

agm2000007396

[ [ 1.7051209895007902, 0.692348519986992, 9.969817535 ], [ 1.704676081982364, 0.692216331289736, 12.439635049244082 ], [ 1.70467613342568, 0.6924806569469887, 7.50000002075592 ], [ 1.7057015787651661, 3.279211479986992, 9.969817535 ] ]

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

[ "Os", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 0.90650636, 0, 0 ], [ 0, 0.8513363, 0.0016977 ], [ 0, 0.00169764, 0.1133738 ] ]

-19.880414

[ 0, 0, 0, 0 ]

[ [ -0.00084176, 0, 0 ], [ 0.00073593, 0.00005775, 0.00576332 ], [ 0.00073593, -0.00005775, -0.00576332 ], [ -0.00063009, 0, 0 ] ]

-0.000019

4.173771

pbe

true

09d8e93c23f9e4afee0fbaff94495243_47_Os1Se3

[ "Ag", "Ho", "Se", "Y" ]

8

A4B2CD

Ag2HoSe4Y

Y1 Ho1 Ag2 Se4

4

[ 1, 1, 1 ]

3

[ [ 4.1687431, -0.00000253, -8.5e-7 ], [ 0.00004287, 6.89506229, -0.05825949 ], [ 0.00003964, 2.50929064, 6.76301044 ] ]

agm004815499

[ [ 0.000043339292709999996, 4.702146386432875, 3.352406258103495 ], [ 2.084428456301385, 5.956829607950645, 6.733876801106396 ], [ 0.00003964000323, 2.50929502577165, 6.76300361873007 ], [ 2.0843913700032304, 1.25464844077165, 3.3814979737300703 ], [ 0.0000743584238129, 7.028504116727873, 5.063667362361818 ], [ 4.168747082837932, 2.375852861932133, 1.6410725057341373 ], [ 2.08442184143893, 5.771655720300455, 1.663962268398659 ], [ 2.0843995998212, 3.6326990654737252, 5.040781010332261 ] ]

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

[ "Y", "Ho", "Ag", "Ag", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.25, 0.125, 0.5, 0.125 ]

[ [ 1.1490263, 0.00000911, 0.00000382 ], [ 0.00000911, 1.5955307, -0.04588528 ], [ 0.00000382, -0.04588528, 1.2259406 ] ]

-40.021478

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -2e-8, -0.00147084, -0.00164075 ], [ 2e-8, 0.00147084, 0.00164075 ], [ -2e-8, -0.00210459, -0.00250581 ], [ 2e-8, 0.00210459, 0.00250581 ] ]

0

pbe

true

8d1bd27a504cabede636506c5e4c6543_10_Y1Ho1Ag2Se4

[ "Ba", "I", "Mg", "O" ]

5

A2BCD

BaIMgO2

Ba1 Mg1 I1 O2

4

[ 1, 1, 1 ]

3

[ [ 4.52602739, 0, 0 ], [ 0, 4.52602739, 0 ], [ 0, 0, 5.42544497 ] ]

agm001746203

[ [ 0, 0, 2.712722485 ], [ 0, 0, 0 ], [ 2.263013695, 2.263013695, 2.712722485 ], [ 0, 2.263013695, 0 ], [ 2.263013695, 0, 0 ] ]

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

[ "I", "Mg", "Ba", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.25297934, 0, 0 ], [ 0, 0.25297934, 0 ], [ 0, 0, 0.5593853 ] ]

-21.254311

[ 0, 0, 0, 0, 0 ]

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

-0.000009

7.037468

pbe

true

67a36a32ff2ad4f1d8e7ab0069dfaf69_123_Ba1Mg1I1O2

[ "Ba", "In", "Sm", "Tl" ]

4

ABCD

BaInSmTl

Ba1 Sm1 Tl1 In1

4

[ 1, 1, 1 ]

3

[ [ 5.75367304, 0, 0 ], [ 2.87683652, 4.98282702, 0 ], [ 2.87683652, 1.66094234, 4.69785437 ] ]

agm001392863

[ [ 0, 0, 0 ], [ 2.87683652, 1.66094234, 1.1744635925 ], [ 8.63050956, 4.98282702, 3.5233907775 ], [ 5.75367304, 3.32188468, 2.348927185 ] ]

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

[ "Tl", "Ba", "Sm", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.0588076, 0, 0 ], [ 0, 2.0588076, 0 ], [ 0, 0, 2.0588076 ] ]

-12.94566

[ 0, 0, 0, 0 ]

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

0.000013

5.005295

pbe

true

b0e948bd51cdf78cc029774ac17d5b0c_216_Ba1Sm1Tl1In1

[ "Gd", "In", "Nd", "Pu" ]

4

ABCD

GdInNdPu

Nd1 Gd1 Pu1 In1

4

[ 1, 1, 1 ]

3

[ [ 5.4876326, 0, 0 ], [ 2.7438163, 4.75242923, 0 ], [ 2.7438163, 1.58414308, 4.48063325 ] ]

agm001922865

[ [ 2.7438163, 1.5841430774999998, 1.1201583125 ], [ 5.4876326, 3.1682861549999997, 2.240316625 ], [ 0, 0, 0 ], [ 8.2314489, 4.7524292325, 3.3604749375000003 ] ]

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

[ "In", "Gd", "Nd", "Pu" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -0.4678816, 0, 0 ], [ 0, -0.4678816, 0 ], [ 0, 0, -0.4678816 ] ]

-36.180941

[ -0.047, -6.904, 0.136, 5.598 ]

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

-0.93925

15.360886

pbe

true

43dad8eb16b968751965c72842775ae1_216_Nd1Gd1Pu1In1

[ "In", "Ni", "Rb" ]

12

A9B2C

In9Ni2Rb

In9 Ni2 Rb1

3

[ 1, 1, 1 ]

3

[ [ 8.898292733, 0, 0 ], [ -4.449146366, 7.706147557, 0 ], [ 0, 0, 4.409725589 ] ]

oqmd-5613631

[ [ 4.449149999999997, 0, 0 ], [ -2.224571001482007, 3.8530699999999984, 0 ], [ 2.224570000000005, 3.8530699999999984, 0 ], [ 2.8034899999999983, 1.61859, 2.20486 ], [ 6.094809999999999, 1.61859, 2.20486 ], [ -1.708354943740163e-16, 3.237189999999996, 2.20486 ], [ 4.449149999999999, 4.468959999999997, 2.20486 ], [ -1.6456599999999977, 6.087549999999998, 2.20486 ], [ 1.6456600000000037, 6.087549999999998, 2.20486 ], [ 4.449150000000004, 2.568719999999999, 0 ], [ -1.6190470870464329e-15, 5.137430000000003, 0 ], [ 0, 0, 0 ] ]

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

[ "In", "In", "In", "In", "In", "In", "In", "In", "In", "Ni", "Ni", "Rb" ]

2024-11-01 00:00:00

[ 0.75, 0.16666666666666666, 0.08333333333333333 ]

[ [ 1.80873617, 0, 0 ], [ 0, 1.80873617, 0 ], [ 0, 0, 1.1246489 ] ]

-38.2609

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.008957, 0.005171, 0 ], [ -0.008957, 0.005171, 0 ], [ 0, 0.010343, 0 ], [ 0, -0.010343, 0 ], [ 0.008957, -0.005171, 0 ], [ -0.008957, -0.005171, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.005178

null

pbe

true

b77f8432153f3ce16db41b99b84dd006_191_Rb1In9Ni2

[ "Al", "Tc", "Tl" ]

4

A2BC

Al2TcTl

Al2 Tc1 Tl1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.269703371, 3.269703371 ], [ 3.269703371, 0, 3.269703371 ], [ 3.269703371, 3.269703371, 0 ] ]

oqmd-7250218

[ [ 1.6348499999999997, 1.6348499999999997, 1.6348499999999997 ], [ 3.2696999999999994, 3.2696999999999994, 3.2696999999999994 ], [ 0, 0, 0 ], [ 4.90456, 4.90456, 4.90456 ] ]

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

[ "Al", "Al", "Tc", "Tl" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 10.53888603, 0, 0 ], [ 0, 10.53888603, 0 ], [ 0, 0, 10.53888603 ] ]

-18.0811

[ 0, 0, 0.013, 0 ]

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

0.015434

null

pbe

true

51b48a3556b89ad0aca66a0cb6356636_216_Al2Tl1Tc1

[ "Cr", "F", "Sc" ]

4

A2BC

CrF2Sc

Sc1 Cr1 F2

3

[ 1, 1, 1 ]

3

[ [ 1.86618954, 0, 8.30529726 ], [ -0.93309477, 1.61616755, 8.30529726 ], [ -0.93309477, -1.61616755, 8.30529726 ] ]

agm002764709

[ [ 0, 0, 12.45794589 ], [ 0, 0, 0 ], [ 2.2960166909899726e-17, -5.087112463118615e-17, 21.871497199301988 ], [ 3.866912120556165e-18, -9.966771894925231e-18, 3.0443945806980106 ] ]

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

[ "Sc", "Cr", "F", "F" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.29396, 0, 0 ], [ 0, 4.29396, 0 ], [ 0, 0, 10.18436 ] ]

-25.328848

[ -0.661, 4.423, -0.014, -0.014 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.04727024 ], [ 0, 0, -0.04727024 ] ]

4.254775

1.580678

pbe

true

c03aef658941848274747970fc04f7fc_166_Sc1Cr1F2

[ "Be", "Pd", "Pt" ]

4

A2BC

BePd2Pt

Be1 Pd2 Pt1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.05534418, 3.05534418 ], [ 3.05534418, 0, 3.05534418 ], [ 3.05534418, 3.05534418, 0 ] ]

agm002648440

[ [ 0, 0, 0 ], [ 1.52767209, 1.52767209, 1.52767209 ], [ 4.58301627, 4.58301627, 4.58301627 ], [ 3.05534418, 3.05534418, 3.05534418 ] ]

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

[ "Be", "Pd", "Pd", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.037196, 0, 0 ], [ 0, 4.037196, 0 ], [ 0, 0, 4.037196 ] ]

-20.5746

[ 0, 0, 0, 0 ]

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

0

0.853859

pbe

true

7486cc9018ca0b2e4b8204d7efa79403_225_Be1Pd2Pt1

[ "P", "Rh", "U" ]

11

A4B4C3

P4Rh4U3

P4 Rh4 U3

3

[ 1, 1, 1 ]

3

[ [ -1.987063639, 3.498048195, 6.442306252 ], [ 1.987063639, -3.498048195, 6.442306252 ], [ 1.987063639, 3.498048195, -6.442306252 ] ]

oqmd-9433266

[ [ 1.6508590055675866e-16, 1.8992899999999997, 6.442309999999999 ], [ 9.86830043209265e-17, 3.4980499999999997, 2.8439000000000005 ], [ 1.98706, -5.618482469895966e-17, 3.5984000000000003 ], [ 1.98706, 1.59876, -7.041892514858312e-16 ], [ 6.206548818256201e-17, 1.4210700000000005, 4.132550000000001 ], [ 6.195280805377625e-18, 1.4210700000000005, 8.752060000000002 ], [ 1.98706, 2.07698, -2.3097600000000003 ], [ 1.98706, 2.07698, 2.3097499999999997 ], [ -5.2383194749859755e-18, 7.187495524212734e-18, 1.2483799999999998 ], [ 3.4534666571456617e-18, 2.1138498714043718e-16, 11.636229999999998 ], [ -1.2339298141589149e-17, 3.49805, 9.674327270283513e-17 ] ]

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

[ "P", "P", "P", "P", "Rh", "Rh", "Rh", "Rh", "U", "U", "U" ]

2024-11-01 00:00:00

[ 0.3636363636363637, 0.3636363636363637, 0.2727272727272727 ]

[ [ 4.63018045, 0, 0 ], [ 0, 3.88899213, 0 ], [ 0, 0, 2.37233798 ] ]

-95.2867

[ -0.015, 0.003, 0.003, -0.015, 0.015, 0.015, 0.015, 0.015, 0.588, 0.588, 1.837 ]

[ [ 0, -0.009573, 0 ], [ 0, 0, 0.011362 ], [ 0, 0, -0.011362 ], [ 0, 0.009573, 0 ], [ 0, -0.00145, -0.01272 ], [ 0, -0.00145, 0.01272 ], [ 0, 0.00145, -0.01272 ], [ 0, 0.00145, 0.01272 ], [ 0, 0, -0.002791 ], [ 0, 0, 0.002791 ], [ 0, 0, 0 ] ]

3.32358

null

pbe

false

e63429b073ebc701ee462d4e3ac3e2a9_71_U3P4Rh4

[ "Ag", "Eu", "Ho", "Sn" ]

6

A2B2CD

Ag2EuHoSn2

Ag2 Eu1 Ho1 Sn2

4

[ 1, 1, 1 ]

3

[ [ 4.757717738, 0, 0 ], [ -2.378858869, 4.120304425, 0 ], [ 0, 0, 7.499067483 ] ]

oqmd-6556963

[ [ 2.37886, 1.37343, 3.3394600000000003 ], [ 2.6356195876356025e-17, 2.74687, 7.286230000000001 ], [ 0, 0, 5.674920000000001 ], [ 0, 0, 1.92974 ], [ 2.37886, 1.37343, 0.33718 ], [ 2.6356195876356025e-17, 2.74687, 3.92969 ] ]

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

[ "Ag", "Ag", "Eu", "Ho", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 11.31334584, 0, 0 ], [ 0, 11.31334584, 0 ], [ 0, 0, 16.03255908 ] ]

-23.6831

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

[ [ 0, 0, -0.04283 ], [ 0, 0, 0.014695 ], [ 0, 0, -0.00044 ], [ 0, 0, -0.001483 ], [ 0, 0, 0.017009 ], [ 0, 0, 0.01305 ] ]

-0.008416

null

pbe

false

a5d5f914372595e31c6bc98f5fb1d9e8_156_Eu1Ho1Ag2Sn2

[ "B", "Pd", "Pt" ]

6

A4BC

B4PdPt

B4 Pd1 Pt1

3

[ 1, 1, 1 ]

3

[ [ -1.374137143, 2.842977605, 3.726513863 ], [ 1.374137143, -2.842977605, 3.726513863 ], [ 1.374137143, 2.842977605, -3.726513863 ] ]

oqmd-8019262

[ [ 8.184074955373265e-17, 1.9883699999999995, 1.86382 ], [ 1.37414, -0.8546100000000002, 1.8626900000000008 ], [ -5.065387646422848e-17, 3.697589999999999, 1.8638200000000005 ], [ 1.37414, 0.8546099999999999, 1.8626900000000008 ], [ -2.6009468240111865e-17, 5.844855652949911e-17, 3.72651 ], [ 0, 0, 0 ] ]

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

[ "B", "B", "B", "B", "Pd", "Pt" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 13.39749452, 0, 0 ], [ 0, 13.46051121, 0 ], [ 0, 0, 6.14552957 ] ]

-35.5676

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

[ [ 0, 0.017725, 0.014817 ], [ 0, 0.017725, -0.014817 ], [ 0, -0.017725, 0.014817 ], [ 0, -0.017725, -0.014817 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.004095

null

pbe

true

13aa60a6cbdcbdad899216ebc39e2a74_71_B4Pd1Pt1

[ "Ga", "Rb", "Te" ]

3

ABC

GaRbTe

Ga1 Rb1 Te1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.961767, 3.961767 ], [ 3.961767, 0, 3.961767 ], [ 3.961767, 3.961767, 0 ] ]

oqmd-3751691

[ [ 1.9808899999999992, 1.9808899999999992, 1.9808900000000031 ], [ 0, 0, 0 ], [ 5.942649999999998, 5.942649999999998, 5.942649999999998 ] ]

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

[ "Ga", "Rb", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.4854, 0, 0 ], [ 0, 1.4854, 0 ], [ 0, 0, 1.4854 ] ]

-7.46249

[ 0, 0, 0 ]

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

null

pbe

false

7011e2230e804f9f5de4ac41bedf30bf_216_Rb1Ga1Te1

[ "Na", "Re", "Sn" ]

9

A5B3C

NaRe3Sn5

Na1 Re3 Sn5

3

[ 1, 1, 1 ]

3

[ [ 5.437228741, 0, 0 ], [ -2.718614371, 4.708778216, 0 ], [ 0, 0, 8.604066112 ] ]

oqmd-9229710

[ [ 0, 0, 0 ], [ 2.71861, 0, 4.30203 ], [ -1.3593077004964402, 2.35439, 4.30203 ], [ 1.3593099999999994, 2.35439, 4.30203 ], [ 2.7186099999999995, 1.56959, 1.83604 ], [ -4.250269728721974e-16, 3.13919, 1.83604 ], [ 0, 0, 4.30203 ], [ 2.7186099999999995, 1.56959, 6.7680299999999995 ], [ -4.250269728721974e-16, 3.13919, 6.7680299999999995 ] ]

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

[ "Na", "Re", "Re", "Re", "Sn", "Sn", "Sn", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.3333333333333333, 0.5555555555555556 ]

[ [ 7.46067504, 0, 0 ], [ 0, 7.46067504, 0 ], [ 0, 0, 4.85877717 ] ]

-56.4654

[ 0, 0.005, 0.008, 0.006, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.045871 ], [ 0, 0, 0.045871 ], [ 0, 0, 0 ], [ 0, 0, -0.045871 ], [ 0, 0, -0.045871 ] ]

0.025439

null

pbe

true

d89de8ef66e1d4a428d06d56063b8885_191_Na1Re3Sn5

[ "Na", "Tc", "Zn" ]

4

A2BC

Na2TcZn

Na2 Tc1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.373524, 3.373524 ], [ 3.373524, 0, 3.373524 ], [ 3.373524, 3.373524, 0 ] ]

oqmd-2361812

[ [ 0, 0, 0 ], [ 5.060279999999999, 5.060279999999999, 5.060279999999999 ], [ 1.6867600000000018, 1.6867600000000018, 1.6867600000000018 ], [ 3.3735200000000036, 3.3735200000000036, 3.3735200000000036 ] ]

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

[ "Na", "Na", "Tc", "Zn" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 7.1745, 0, 0 ], [ 0, 7.1745, 0 ], [ 0, 0, 7.1745 ] ]

-11.2337

[ -0.007, -0.02, 2.266, -0.065 ]

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

2.36536

null

pbe

true

012ce858951ee7d8019c341a8cbb12a0_216_Na2Zn1Tc1

[ "Na", "Tc", "Zn" ]

4

A2BC

Na2TcZn

Na2 Tc1 Zn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.373524, 3.373524 ], [ 3.373524, 0, 3.373524 ], [ 3.373524, 3.373524, 0 ] ]

oqmd-2361817

[ [ 0, 0, 0 ], [ 5.060279999999999, 5.060279999999999, 5.060279999999999 ], [ 1.6867600000000018, 1.6867600000000018, 1.6867600000000018 ], [ 3.3735200000000036, 3.3735200000000036, 3.3735200000000036 ] ]

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

[ "Na", "Na", "Tc", "Zn" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 7.1745, 0, 0 ], [ 0, 7.1745, 0 ], [ 0, 0, 7.1745 ] ]

-11.2337

[ -0.007, -0.02, 2.266, -0.065 ]

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

2.36536

null

pbe

true

012ce858951ee7d8019c341a8cbb12a0_216_Na2Zn1Tc1

[ "Gd", "I", "S", "Zr" ]

6

A2B2CD

GdI2S2Zr

Gd1 I2 S2 Zr1

4

[ 1, 1, 1 ]

3

[ [ 4.050389273, 0, 0 ], [ 0, 5.285444535, 0 ], [ 0, 0, 9.286983267 ] ]

oqmd-6523889

[ [ 0, 0, 5.63421 ], [ 0, 2.6427200000000006, 1.5353900000000005 ], [ 2.0251899999999994, 0, 7.933760000000001 ], [ 2.0251899999999994, 0, 3.73796 ], [ 0, 2.6427200000000006, 5.31248 ], [ 2.0251899999999994, 2.6427200000000006, 3.70715 ] ]

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

[ "Gd", "I", "I", "S", "S", "Zr" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.3333333333333333, 0.3333333333333333, 0.16666666666666666 ]

[ [ 2.71302296, 0, 0 ], [ 0, 3.06507845, 0 ], [ 0, 0, 3.46894747 ] ]

-33.5005

[ 0.007, -0.003, 0, -0.001, 0.004, 0.113 ]

[ [ 0, 0, -0.010711 ], [ 0, 0, 0.032408 ], [ 0, 0, -0.00828 ], [ 0, 0, -0.018263 ], [ 0, 0, -0.010395 ], [ 0, 0, 0.015241 ] ]

0.198543

null

pbe

true

eab6bcf69912a9a84d15b944abee758d_25_Gd1Zr1S2I2

[ "Cu", "F", "K", "Tc" ]

20

A6B2CD

CuF6K2Tc

Cu1 F6 K2 Tc1

4

[ 1, 1, 1 ]

3

[ [ 5.65862915, 0, 0 ], [ 0.002304621, 5.840620009, 0 ], [ 0.0012861, 0.011826148, 8.169226617 ] ]

oqmd-5793386

[ [ 0, 0, 0 ], [ 2.83111, 2.9262199999999994, 4.08461 ], [ 3.98646, 4.59266, 0.22411 ], [ 1.23524, 4.16305, 0.28818 ], [ 2.7161600000000004, 2.56483, 2.01061 ], [ 5.54187, 0.36044, 2.07352 ], [ 4.06478, 4.60449, 3.79826 ], [ 1.15678, 4.17369, 3.8590300000000006 ], [ 4.50544, 1.6787499999999995, 4.3102 ], [ 1.5974400000000002, 1.24795, 4.37096 ], [ 0.12035, 5.492009999999999, 6.09571 ], [ 2.94606, 3.28761, 6.15862 ], [ 4.42698, 1.68939, 7.88105 ], [ 1.67576, 1.25978, 7.94512 ], [ 5.434309999999999, 2.94902, 2.02641 ], [ 2.60615, 5.81652, 2.05826 ], [ 3.0560700000000005, 0.03593, 6.11096 ], [ 0.22791000000000003, 2.90343, 6.1428199999999995 ], [ 2.8304699999999996, 2.92031, 0 ], [ 0.0006430494791352903, 0.005913069210463304, 4.08461 ] ]

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

[ "Cu", "Cu", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "K", "K", "K", "K", "Tc", "Tc" ]

2024-11-01 00:00:00

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 79.99993583, -0.05761094, -0.05119807 ], [ -0.05761094, 84.59535889, -0.81409742 ], [ -0.05119807, -0.81409742, 82.26761633 ] ]

-95.5537

[ 0.045, 0.045, 0.029, 0.029, 0.029, 0.029, 0.029, 0.029, 0.029, 0.029, 0.029, 0.029, 0.029, 0.029, 0, 0, 0, 0, 1.647, 1.647 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.015299, -0.028492, -0.006893 ], [ 0.00495, 0.000229, -0.013439 ], [ -0.039029, 0.016546, -0.036479 ], [ -0.036686, -0.017258, 0.0424 ], [ 0.007601, -0.000607, 0.015467 ], [ -0.013575, 0.024944, 0.006543 ], [ 0.013575, -0.024944, -0.006543 ], [ -0.007601, 0.000607, -0.015467 ], [ 0.036686, 0.017258, -0.0424 ], [ 0.039029, -0.016546, 0.036479 ], [ -0.00495, -0.000229, 0.013439 ], [ 0.015299, 0.028492, 0.006893 ], [ 0.00728, -0.014787, 0.002543 ], [ 0.006597, 0.017122, -0.00469 ], [ -0.006597, -0.017122, 0.00469 ], [ -0.00728, 0.014787, -0.002543 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

3.99792

null

pbe

true

0cfa54bad008ac77faf1a4f6ec0d9197_14_K4Cu2Tc2F12

[ "B", "Ni" ]

6

A2B

B2Ni

B2 Ni1

2

[ 1, 1, 1 ]

3

[ [ 5.049746, 0, 0 ], [ 0, 5.049746, 0 ], [ 0, 0, 2.367031 ] ]

oqmd-4151919

[ [ 1.3932200000000006, 1.3932200000000006, 0 ], [ 3.6565199999999978, 3.6565199999999978, 0 ], [ 3.9180899999999994, 1.1316499999999987, 1.1835099999999992 ], [ 1.1316499999999987, 3.9180899999999994, 1.1835099999999992 ], [ 0, 0, 0 ], [ 2.5248699999999995, 2.5248699999999995, 1.1835099999999992 ] ]

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

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

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 28.36943, 0, 0 ], [ 0, 28.36943, 0 ], [ 0, 0, 14.18682 ] ]

-32.4225

[ 0.002, 0.002, 0.002, 0.001, 0.03, 0.029 ]

[ [ -0.01571, -0.01571, 0 ], [ 0.01571, 0.01571, 0 ], [ -0.01571, 0.01571, 0 ], [ 0.01571, -0.01571, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.07993

null

pbe

true

4f17ce374d57d191e5d1480bde41d371_136_Ni2B4

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

8

ABCD

OPTmZr

O1 P1 Tm1 Zr1

4

[ 1, 1, 1 ]

3

[ [ 2.81809, -2.81809, 0 ], [ 2.81809, 2.81809, 0 ], [ 0, 0, 8.325201 ] ]

oqmd-3945892

[ [ 2.8180999999999994, -1.4090399999999992, 0 ], [ 2.8180999999999994, 1.4090399999999992, 0 ], [ 4.227139999999999, 5.1329123770231316e-17, 2.2946199999999974 ], [ 1.4090600000000002, -7.581165016955634e-18, 6.030570000000003 ], [ 2.8180999999999994, -1.4090399999999992, 4.162589999999999 ], [ 2.8180999999999994, 1.4090399999999992, 4.162589999999999 ], [ 1.4090600000000002, -7.581165016955634e-18, 1.0715100000000035 ], [ 4.227139999999999, 5.1329123770231316e-17, 7.253689999999996 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 15.16748, 0, 0 ], [ 0, 15.16748, 0 ], [ 0, 0, 12.52981 ] ]

-58.88

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.033044 ], [ 0, 0, 0.033044 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.106291 ], [ 0, 0, -0.106291 ] ]

0.157501

null

pbe

true

b0e39775807cb2a6ddf2a0a5fb5f25b0_129_Tm2Zr2P2O2

[ "Ag", "Cl", "Pt" ]

5

A3BC

AgCl3Pt

Ag1 Cl3 Pt1

3

[ 1, 1, 1 ]

3

[ [ 4.952882163, 0, 0 ], [ 0, 4.952882163, 0 ], [ 0, 0, 4.952882163 ] ]

oqmd-9196740

[ [ 0, 0, 0 ], [ 2.47644, 0, 0 ], [ 0, 2.47644, 0 ], [ 0, 0, 2.47644 ], [ 2.47644, 2.47644, 2.47644 ] ]

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

[ "Ag", "Cl", "Cl", "Cl", "Pt" ]

2024-11-01 00:00:00

[ 0.2, 0.6, 0.2 ]

[ [ 6.88872796, 0, 0 ], [ 0, 6.88872796, 0 ], [ 0, 0, 6.88872796 ] ]

-11.4232

[ 0.015, 0.035, 0.07, 0.03, 0.855 ]

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

1.0702

null

pbe

true

aeccbc210519ae3b0c51e199333daa09_221_Ag1Pt1Cl3

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

10

A2B2C

BeIr2Y2

Be1 Ir2 Y2

3

[ 1, 1, 1 ]

3

[ [ 5.033760006, -2.721169708, 0 ], [ 5.033760006, 2.721169708, 0 ], [ -1.557169131, 0, 7.0089553 ] ]

oqmd-9427008

[ [ 4.64447, -2.2193400000000003, 1.75224 ], [ 3.86588, 2.21934, 5.25672 ], [ 6.303800000000001, -1.9991000000000003, 0.07601000000000001 ], [ 2.98513, -1.9991000000000003, 3.4284700000000004 ], [ 5.525219999999999, 1.9991, 3.58048 ], [ 2.20655, 1.9991, 6.93295 ], [ 6.28405, 0.72989, 1.03071 ], [ 3.0048899999999996, 0.72989, 2.4737700000000005 ], [ 5.50546, -0.72989, 4.53519 ], [ 2.2262999999999997, -0.7298899999999999, 5.978250000000001 ] ]

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

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

2024-11-01 00:00:00

[ 0.2, 0.4, 0.4 ]

[ [ 3.73111971, 0, 0.84000679 ], [ 0, 3.35539695, 0 ], [ 0.84000679, 0, 2.15745739 ] ]

-76.1102

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

[ [ 0, -0.007968, 0 ], [ 0, 0.007968, 0 ], [ -0.009758, 0.000594, 0.007677 ], [ 0.009758, 0.000594, -0.007677 ], [ -0.009758, -0.000594, 0.007677 ], [ 0.009758, -0.000594, -0.007677 ], [ -0.011618, -0.008542, -0.000446 ], [ 0.011618, -0.008542, 0.000446 ], [ -0.011618, 0.008542, -0.000446 ], [ 0.011618, 0.008542, 0.000446 ] ]

-0.003537

null

pbe

true

7c17b59d7f6b04dca2f1703022417f53_15_Y4Be2Ir4

[ "Mn", "Nd", "S", "Tl" ]

24

A3BCD

MnNdS3Tl

Mn1 Nd1 S3 Tl1

4

[ 1, 1, 1 ]

3

[ [ 8.19452632, 0, 0 ], [ 0, 4.288450902, 0 ], [ 0, 0, 16.079084224 ] ]

oqmd-5436165

[ [ 7.056619999999996, 1.0721100000000008, 2.2756300000000023 ], [ 2.959359999999999, 1.0721100000000008, 5.76391 ], [ 5.235170000000003, 3.21634, 10.315170000000004 ], [ 1.1379099999999975, 3.21634, 13.803450000000002 ], [ 2.0843899999999977, 1.0721100000000008, 0.7310700000000007 ], [ 6.1816600000000035, 1.0721100000000008, 7.308470000000003 ], [ 2.012869999999999, 3.21634, 8.770610000000001 ], [ 6.110129999999996, 3.21634, 15.348010000000004 ], [ 5.163799999999998, 1.0721100000000008, 0.7948699999999999 ], [ 8.16765, 3.21634, 1.4880800000000007 ], [ 2.571540000000003, 1.0721100000000008, 3.4456899999999955 ], [ 6.66881, 1.0721100000000008, 4.593850000000006 ], [ 4.070390000000003, 3.21634, 6.551459999999993 ], [ 1.0665400000000018, 1.0721100000000008, 7.244670000000005 ], [ 7.12799, 3.21634, 8.834409999999998 ], [ 4.124139999999998, 1.0721100000000008, 9.527619999999995 ], [ 1.525720000000002, 3.21634, 11.485229999999998 ], [ 5.622979999999999, 3.21634, 12.633389999999991 ], [ 0.02687999999999997, 1.0721100000000008, 14.590999999999996 ], [ 3.0307300000000033, 3.21634, 15.284209999999993 ], [ 4.7440200000000035, 3.21634, 3.372679999999999 ], [ 0.6467600000000003, 3.21634, 4.6668600000000025 ], [ 7.547770000000003, 1.0721100000000008, 11.41222 ], [ 3.4505099999999977, 1.0721100000000008, 12.706400000000004 ] ]

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

[ "Mn", "Mn", "Mn", "Mn", "Nd", "Nd", "Nd", "Nd", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Tl", "Tl", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 5.58568871, 0, 0 ], [ 0, 5.68742886, 0 ], [ 0, 0, 4.9536865 ] ]

-139.827

[ 4.163, 4.163, 4.163, 4.163, 0.056, 0.056, 0.056, 0.056, 0.045, 0.064, 0.068, 0.068, 0.064, 0.046, 0.046, 0.064, 0.068, 0.068, 0.064, 0.045, 0.025, 0.025, 0.025, 0.025 ]

[ [ -0.00168, 0, -0.003833 ], [ -0.00168, 0, 0.003833 ], [ 0.00168, 0, -0.003833 ], [ 0.00168, 0, 0.003833 ], [ -0.009493, 0, 0.023084 ], [ -0.009493, 0, -0.023084 ], [ 0.009493, 0, 0.023084 ], [ 0.009493, 0, -0.023084 ], [ -0.013595, 0, 0.018084 ], [ -0.017377, 0, 0.011668 ], [ -0.031281, 0, 0.000488 ], [ -0.031281, 0, -0.000488 ], [ -0.017377, 0, -0.011668 ], [ -0.013595, 0, -0.018084 ], [ 0.013595, 0, 0.018084 ], [ 0.017377, 0, 0.011668 ], [ 0.031281, 0, 0.000488 ], [ 0.031281, 0, -0.000488 ], [ 0.017377, 0, -0.011668 ], [ 0.013595, 0, -0.018084 ], [ -0.012491, 0, -0.003658 ], [ -0.012491, 0, 0.003658 ], [ 0.012491, 0, -0.003658 ], [ 0.012491, 0, 0.003658 ] ]

20.0042

null

pbe

false

047a75856841761384d9049a43ad7f38_62_Nd4Mn4Tl4S12

[ "Na", "O", "Se", "Zn" ]

42

A12B4C3D2

Na2O12Se4Zn3

Na2 O12 Se4 Zn3

4

[ 1, 1, 1 ]

3

[ [ 5.954210766, -3.341803713, 0 ], [ 5.954210766, 3.341803713, 0 ], [ -0.109492571, 0, 14.514678043 ] ]

oqmd-9777097

[ [ 4.448809999999999, -0.9171299999999996, 0.53248 ], [ 7.40487, -0.91713, 6.7248600000000005 ], [ 4.3940600000000005, 0.91713, 7.78981 ], [ 7.35012, 0.91713, 13.9822 ], [ 5.0924, 1.35986, 0.2696 ], [ 2.09144, -0.35067000000000004, 0.35798 ], [ 7.167490000000001, 0.5458099999999997, 1.9703200000000003 ], [ 6.258800000000001, -2.6245900000000004, 2.01985 ], [ 4.32044, -0.5737399999999999, 2.91084 ], [ 4.38559, 2.12572, 3.2254599999999995 ], [ 7.46809, 2.12572, 4.03188 ], [ 7.53323, -0.5737400000000001, 4.3465 ], [ 5.59487, -2.62459, 5.23749 ], [ 4.68618, 0.54581, 5.287020000000001 ], [ 9.76223, -0.35067, 6.89936 ], [ 6.76127, 1.35986, 6.98774 ], [ 5.03766, -1.35986, 7.52694 ], [ 2.0367, 0.35066999999999987, 7.61532 ], [ 7.11274, -0.5458099999999996, 9.22765 ], [ 6.204060000000001, 2.6245900000000004, 9.27719 ], [ 4.265699999999999, 0.5737400000000001, 10.16818 ], [ 4.330840000000001, -2.12572, 10.4828 ], [ 7.41334, -2.12572, 11.28922 ], [ 7.47849, 0.5737400000000001, 11.60384 ], [ 5.54012, 2.62459, 12.49483 ], [ 4.63144, -0.5458100000000001, 12.54436 ], [ 9.70749, 0.35066999999999987, 14.1567 ], [ 6.70653, -1.35986, 14.24507 ], [ 7.663599999999999, -2.1829799999999997, 0.98695 ], [ 8.19261, 0.70359, 3.36065 ], [ 3.66107, 0.7035900000000002, 3.89668 ], [ 4.1900699999999995, -2.1829799999999997, 6.27039 ], [ 7.60886, 2.1829800000000006, 8.24429 ], [ 8.13786, -0.7035899999999998, 10.61799 ], [ 3.60632, -0.7035899999999999, 11.15402 ], [ 4.13533, 2.18298, 13.527729999999998 ], [ 5.87631, 2.09914, 1.93418 ], [ 5.92684, -1.4659100000000005, 3.628670000000001 ], [ 5.977359999999999, 2.09914, 5.32316 ], [ 5.821560000000001, -2.09914, 9.19152 ], [ 5.87209, 1.46591, 10.886010000000002 ], [ 5.922620000000001, -2.09914, 12.580500000000002 ] ]

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

[ "Na", "Na", "Na", "Na", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.09523809523809525, 0.5714285714285714, 0.1904761904761905, 0.14285714285714285 ]

[ [ 32.67231, 0, -0.35422 ], [ 0, 35.41499, 0 ], [ -0.35422, 0, 37.48159 ] ]

-209.549

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

[ [ 0.009192, -0.023889, 0.006436 ], [ -0.009192, -0.023889, -0.006436 ], [ 0.009192, 0.023889, 0.006436 ], [ -0.009192, 0.023889, -0.006436 ], [ -0.002145, -0.008308, -0.010888 ], [ 0.003502, 0.03972, -0.004309 ], [ 0.019308, -0.002153, 0.01296 ], [ 0.052201, 0.021409, -0.051603 ], [ 0.018493, -0.02274, -0.009461 ], [ -0.013775, -0.014988, -0.007846 ], [ 0.013775, -0.014988, 0.007846 ], [ -0.018493, -0.02274, 0.009461 ], [ -0.052201, 0.021409, 0.051603 ], [ -0.019308, -0.002153, -0.01296 ], [ -0.003502, 0.03972, 0.004309 ], [ 0.002145, -0.008308, 0.010888 ], [ -0.002145, 0.008308, -0.010888 ], [ 0.003502, -0.03972, -0.004309 ], [ 0.019308, 0.002153, 0.01296 ], [ 0.052201, -0.021409, -0.051603 ], [ 0.018493, 0.02274, -0.009461 ], [ -0.013775, 0.014988, -0.007846 ], [ 0.013775, 0.014988, 0.007846 ], [ -0.018493, 0.02274, 0.009461 ], [ -0.052201, -0.021409, 0.051603 ], [ -0.019308, 0.002153, -0.01296 ], [ -0.003502, -0.03972, 0.004309 ], [ 0.002145, 0.008308, 0.010888 ], [ -0.038987, -0.043562, 0.021857 ], [ 0.004198, 0.039986, -0.020574 ], [ -0.004198, 0.039986, 0.020574 ], [ 0.038987, -0.043562, -0.021857 ], [ -0.038987, 0.043562, 0.021857 ], [ 0.004198, -0.039986, -0.020574 ], [ -0.004198, -0.039986, 0.020574 ], [ 0.038987, 0.043562, -0.021857 ], [ 0.009058, 0.02101, 0.032187 ], [ 0, 0.013625, 0 ], [ -0.009058, 0.02101, -0.032187 ], [ 0.009058, -0.02101, 0.032187 ], [ 0, -0.013625, 0 ], [ -0.009058, -0.02101, -0.032187 ] ]

null

pbe

true

428af2f9deec414e3bd2df17208d5cf5_15_Na4Zn6Se8O24

[ "Cu", "Te", "Y" ]

4

A2BC

CuTe2Y

Cu1 Te2 Y1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.680251, 3.680251 ], [ 3.680251, 0, 3.680251 ], [ 3.680251, 3.680251, 0 ] ]

oqmd-3800192

[ [ 1.840119999999997, 1.840119999999997, 1.840119999999997 ], [ 0, 0, 0 ], [ 5.520370000000002, 5.520370000000002, 5.520370000000002 ], [ 3.680249999999998, 3.680249999999998, 3.680249999999998 ] ]

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

[ "Cu", "Te", "Te", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 6.99079, 0, 0 ], [ 0, 6.99079, 0 ], [ 0, 0, 6.99079 ] ]

-17.2531

[ 0, 0, 0, 0 ]

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

0.00087

null

pbe

true

9e73fa40a9fdd9d7569bc0dc55665992_216_Y1Cu1Te2

[ "Hf" ]

2

A

Hf

Hf1

1

[ 1, 1, 1 ]

3

[ [ 0, 0, -3.006855 ], [ 2.760759, 2.760759, 1.503427 ], [ 2.760759, -2.760759, -1.503427 ] ]

oqmd-4116845

[ [ 0, 0, 0 ], [ 2.760759999999999, 1.0599839873362347e-16, -0.7517099999999989 ] ]

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

[ "Hf", "Hf" ]

2024-11-01 00:00:00

[ 1 ]

[ [ 14.91236, 0, 0 ], [ 0, 14.91236, 0 ], [ 0, 0, 9.78663 ] ]

-18.5948

[ -0.001, -0.001 ]

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

-0.002265

null

pbe

true

ff2de6ad3c330b7279f96da8a0c6a242_141_Hf2

[ "Al", "Ca", "Si" ]

9

ABC

AlCaSi

Al1 Ca1 Si1

3

[ 1, 1, 1 ]

3

[ [ 7.558340675, 0, 0 ], [ -3.779170338, 6.545715035, 0 ], [ 0, 0, 4.044738185 ] ]

oqmd-6215452

[ [ 4.49278, 0, 2.02237 ], [ 1.5327800000000005, 2.6548499999999997, 2.02237 ], [ -2.2463890686788326, 3.89086, 2.02237 ], [ 2.04214, 0, 0 ], [ -1.0210728187115314, 1.76855, 0 ], [ 2.7581000000000007, 4.777170000000001, 0 ], [ 3.77917, 2.18191, 0 ], [ -8.970278533250029e-17, 4.36381, 0 ], [ 0, 0, 2.02237 ] ]

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

[ "Al", "Al", "Al", "Ca", "Ca", "Ca", "Si", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.47895481, 0, 0 ], [ 0, 0.47895481, 0 ], [ 0, 0, 0.45965656 ] ]

-33.3245

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

[ [ -0.005754, 0, 0 ], [ 0.002877, 0.004983, 0 ], [ 0.002877, -0.004983, 0 ], [ -0.012778, 0, 0 ], [ 0.006389, -0.011066, 0 ], [ 0.006389, 0.011066, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

false

caa5f9ef2a87f6116bad2e25470486c0_189_Ca3Al3Si3

[ "Mn", "Pa", "Si" ]

3

ABC

MnPaSi

Mn1 Pa1 Si1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.141722265, 3.141722265 ], [ 3.141722265, 0, 3.141722265 ], [ 3.141722265, 3.141722265, 0 ] ]

oqmd-5001132

[ [ 3.1417200000000016, 3.1417200000000016, 3.1417200000000016 ], [ 1.5708600000000008, 1.5708600000000008, 1.5708600000000008 ], [ 0, 0, 0 ] ]

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

[ "Mn", "Pa", "Si" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 40.56510806, 0, 0 ], [ 0, 40.56510806, 0 ], [ 0, 0, 40.56510806 ] ]

-21.6947

[ 2.322, -0.307, 0.009 ]

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

2.09679

null

pbe

false

077ce2f66e4c36eed00167b896ccbb3c_216_Pa1Mn1Si1

[ "Bi", "Li", "Sn" ]

4

A2BC

BiLi2Sn

Bi1 Li2 Sn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.659107248, 3.659107248 ], [ 3.659107248, 0, 3.659107248 ], [ 3.659107248, 3.659107248, 0 ] ]

oqmd-5988783

[ [ 0, 0, 0 ], [ 3.65911, 3.65911, 3.65911 ], [ 5.48866, 5.48866, 5.48866 ], [ 1.82955, 1.82955, 1.82955 ] ]

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

[ "Bi", "Li", "Li", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 11.68576596, 0, 0 ], [ 0, 11.68576596, 0 ], [ 0, 0, 11.68576596 ] ]

-12.629

[ 0, 0, 0, 0 ]

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

null

pbe

false

c4e1ed6a875ce69b6def65180518014b_216_Li2Sn1Bi1

[ "Ba", "O", "S", "Zn" ]

8

ABCD

BaOSZn

Ba1 O1 S1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 3.905642, 0, 0 ], [ 0, 3.905642, 0 ], [ 0, 0, 10.909691 ] ]

oqmd-3428651

[ [ 2.9292300000000004, 2.9292300000000004, 4.0578500000000055 ], [ 0.97641, 0.97641, 6.851840000000001 ], [ 0.97641, 0.97641, 4.378059999999998 ], [ 2.9292300000000004, 2.9292300000000004, 6.531629999999997 ], [ 0.97641, 0.97641, 1.411869999999999 ], [ 2.9292300000000004, 2.9292300000000004, 9.497819999999995 ], [ 2.9292300000000004, 0.97641, 0 ], [ 0.97641, 2.9292300000000004, 0 ] ]

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

[ "Ba", "Ba", "O", "O", "S", "S", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.54819, 0, 0 ], [ 0, 9.54819, 0 ], [ 0, 0, 42.38714 ] ]

-35.9574

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

[ [ 0, 0, 0.075845 ], [ 0, 0, -0.075845 ], [ 0, 0, -0.017459 ], [ 0, 0, 0.017459 ], [ 0, 0, 0.00721 ], [ 0, 0, -0.00721 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

pbe

true

e189caa86332f91facf6724d4037b804_129_Ba2Zn2S2O2

[ "Co", "Li", "Lu" ]

4

A2BC

CoLiLu2

Co1 Li1 Lu2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.32258, 3.32258 ], [ 3.32258, 0, 3.32258 ], [ 3.32258, 3.32258, 0 ] ]

oqmd-2336332

[ [ 1.66129, 1.66129, 1.66129 ], [ 3.32258, 3.32258, 3.32258 ], [ 0, 0, 0 ], [ 4.98387, 4.98387, 4.98387 ] ]

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

[ "Co", "Li", "Lu", "Lu" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 23.13263, 0, 0 ], [ 0, 23.13263, 0 ], [ 0, 0, 23.13263 ] ]

-16.8539

[ -0.007, 0, 0.002, 0.001 ]

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

-0.005032

null

pbe

true

c2c43fe229e146807d2b96576de4e92e_216_Li1Lu2Co1

[ "Hf", "Lu", "Ni" ]

4

A2BC

HfLu2Ni

Hf1 Lu2 Ni1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.476433538, 3.476433538 ], [ 3.476433538, 0, 3.476433538 ], [ 3.476433538, 3.476433538, 0 ] ]

oqmd-7255797

[ [ 3.4764299999999997, 3.4764299999999997, 3.47643 ], [ 0, 0, 0 ], [ 1.73822, 1.73822, 1.7382200000000003 ], [ 5.21465, 5.21465, 5.214650000000002 ] ]

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

[ "Hf", "Lu", "Lu", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ -24.71341907, 0, 0 ], [ 0, -24.71341907, 0 ], [ 0, 0, -24.71341907 ] ]

-23.7061

[ -0.011, -0.006, 0.003, -0.011 ]

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

-0.040691

null

pbe

true

c20583af0c21fb3c55621b15e4da0360_216_Lu2Hf1Ni1

[ "Fe", "Hg", "Pb", "Ta" ]

4

ABCD

FeHgPbTa

Fe1 Hg1 Pb1 Ta1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.362606, 3.362606 ], [ 3.362606, 0, 3.362606 ], [ 3.362606, 3.362606, 0 ] ]

oqmd-2650081

[ [ 5.043909999999998, 5.043909999999998, 5.043909999999998 ], [ 1.6813099999999996, 1.6813099999999996, 1.6813099999999996 ], [ 0, 0, 0 ], [ 3.3626099999999988, 3.3626099999999988, 3.3626099999999988 ] ]

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

[ "Fe", "Hg", "Pb", "Ta" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 37.67801, 0, 0 ], [ 0, 37.67801, 0 ], [ 0, 0, 37.67801 ] ]

-20.9295

[ 0, 0, 0, 0 ]

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

0.990401

null

pbe

true

730866b289e44213b307b3181e1e950a_216_Ta1Fe1Hg1Pb1

[ "Au", "Cs", "Re", "S", "Te" ]

12

A2BCDE

AuCsReSTe2

Au1 Cs1 Re1 S1 Te2

5

[ 1, 1, 1 ]

3

[ [ 2.039664164, -8.840530331, 0 ], [ 2.039664164, 8.840530331, 0 ], [ 0, 0, 10.081958402 ] ]

oqmd-4917649

[ [ 2.039660000000002, -0.8364699999999986, 2.520490000000001 ], [ 2.039660000000002, 0.836469999999998, 7.5614700000000035 ], [ 2.039659999999999, 4.71559, 2.520490000000001 ], [ 2.039659999999999, -4.71559, 7.5614700000000035 ], [ 0, 0, 0 ], [ 0, 0, 5.040980000000002 ], [ 2.03966, -8.123110000000002, 2.520490000000001 ], [ 2.03966, 8.123110000000002, 7.5614700000000035 ], [ 2.039659999999999, -1.908090000000004, 0.07031 ], [ 2.039659999999999, -1.908090000000004, 4.9706700000000055 ], [ 2.039659999999999, 1.9080900000000036, 5.111289999999999 ], [ 2.039659999999999, 1.9080900000000036, 10.011649999999998 ] ]

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

[ "Au", "Au", "Cs", "Cs", "Re", "Re", "S", "S", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 2.70587332, 0, 0 ], [ 0, 3.75482132, 0 ], [ 0, 0, 3.70284084 ] ]

-53.7449

[ 0.1, 0.1, 0.009, 0.009, 1.97, 1.966, 0.049, 0.049, 0.045, 0.044, 0.044, 0.045 ]

[ [ 0, -0.027958, 0 ], [ 0, 0.027958, 0 ], [ 0, -0.007635, 0 ], [ 0, 0.007635, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.045775, 0 ], [ 0, 0.045775, 0 ], [ 0, -0.0379, -0.026097 ], [ 0, -0.0379, 0.026097 ], [ 0, 0.0379, -0.026097 ], [ 0, 0.0379, 0.026097 ] ]

5.09651

null

pbe

true

751612b18c19ae317048dfee2495a85d_63_Cs2Re2Te4Au2S2

[ "In", "K" ]

12

A3B

In3K

In3 K1

2

[ 1, 1, 1 ]

3

[ [ -3.588640767, 3.588640767, 8.360362701 ], [ 3.588640767, -3.588640767, 8.360362701 ], [ 3.588640767, 3.588640767, -8.360362701 ] ]

oqmd-7874732

[ [ 1.41766, 9.656912219366021e-17, 2.3889699999999996 ], [ 3.5886400000000003, -2.170980000000001, 5.9714 ], [ 1.4264090027524072e-16, 2.1185, 0.5419499999999999 ], [ -1.4701399999999996, 3.58864, 7.818409999999998 ], [ 3.5886400000000003, -4.575458135883043e-17, 4.180180000000001 ], [ -2.3415006299290155e-16, 5.0587800000000005, 0.5419600000000004 ], [ 1.4701400000000004, 3.5886399999999994, 7.81841 ], [ 3.5886400000000003, 2.170980000000001, 5.971399999999999 ], [ 5.75962, 2.4459341264202294e-16, 2.3889699999999987 ], [ -2.4121484500083426e-17, 2.4121484500083426e-17, 6.252640000000001 ], [ 1.5876510872642561e-16, -1.5876510872642561e-16, 10.468090000000002 ], [ 1.7629002356620088e-16, 3.58864, 4.180180000000001 ] ]

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

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

2024-11-01 00:00:00

[ 0.75, 0.25 ]

[ [ 0.18411991, 0, 0 ], [ 0, 0.18411991, 0 ], [ 0, 0, 0.67024168 ] ]

-28.9695

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

[ [ -0.00577, 0, 0.02015 ], [ 0, -0.00577, -0.02015 ], [ 0, 0.008404, -0.012234 ], [ 0.008404, 0, 0.012234 ], [ 0, 0, 0 ], [ 0, -0.008404, -0.012234 ], [ -0.008404, 0, 0.012234 ], [ 0, 0.00577, -0.02015 ], [ 0.00577, 0, 0.02015 ], [ 0, 0, -0.029706 ], [ 0, 0, 0.029706 ], [ 0, 0, 0 ] ]

null

pbe

false

87f8058f8afecb24c084f93d7c1eaaa7_119_K3In9

[ "Fe", "Ir", "Os", "Sn" ]

4

ABCD

FeIrOsSn

Fe1 Ir1 Os1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.1298, 3.1298 ], [ 3.1298, 0, 3.1298 ], [ 3.1298, 3.1298, 0 ] ]

oqmd-2837002

[ [ 4.6947, 4.6947, 4.6947 ], [ 3.1298, 3.1298, 3.1298 ], [ 1.5649, 1.5649, 1.5649 ], [ 0, 0, 0 ] ]

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

[ "Fe", "Ir", "Os", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 11.26193, 0, 0 ], [ 0, 11.26193, 0 ], [ 0, 0, 11.26193 ] ]

-30.8446

[ 0, 0, 0, 0 ]

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

1.94074

null

pbe

true

d99c43234488f09135fe74cf16acac76_216_Fe1Sn1Ir1Os1

[ "Ba", "Fe", "O" ]

64

A19B12C

BaFe12O19

Ba1 Fe12 O19

3

[ 1, 1, 1 ]

3

[ [ 5.914094685, 0, 0 ], [ -2.957047342, 5.121756237, 0 ], [ 0, 0, 23.143055122 ] ]

oqmd-6973569

[ [ 2.95705, 1.70725, 5.785759999999999 ], [ -7.313854017889373e-17, 3.4145, 17.35729 ], [ 0, 0, 0 ], [ -7.313854017889373e-17, 3.4145, 0.64866 ], [ 1.48943, 0.8599299999999999, 2.5150699999999997 ], [ 4.42466, 0.8599299999999999, 2.5150699999999997 ], [ 2.95705, 3.40191, 2.5150699999999997 ], [ -7.313854017889373e-17, 3.4145, 4.40977 ], [ 0, 0, 5.785759999999999 ], [ -7.313854017889373e-17, 3.4145, 7.16176 ], [ 1.48943, 0.8599299999999999, 9.05646 ], [ 4.42466, 0.8599299999999999, 9.05646 ], [ 2.95705, 3.40191, 9.05646 ], [ -7.313854017889373e-17, 3.4145, 10.92287 ], [ 0, 0, 11.57153 ], [ 2.95705, 1.70725, 12.22019 ], [ -1.1699670412117718e-16, 1.71985, 14.0866 ], [ -1.46761, 4.26183, 14.0866 ], [ 1.46761, 4.26183, 14.0866 ], [ 2.95705, 1.70725, 15.9813 ], [ 0, 0, 17.35729 ], [ 2.95705, 1.70725, 18.73329 ], [ -1.1699670412117718e-16, 1.71985, 20.62799 ], [ -1.46761, 4.26183, 20.62799 ], [ 1.46761, 4.26183, 20.62799 ], [ 2.95705, 1.70725, 22.4944 ], [ 9.455609566333535e-17, 1.59102, 1.22134 ], [ -1.5791799999999998, 4.32624, 1.22134 ], [ 1.5791799999999994, 4.32624, 1.22134 ], [ 2.95705, 1.70725, 1.26474 ], [ 2.9570500000000006, 0.04144, 3.46882 ], [ 1.5144100000000005, 2.54016, 3.46882 ], [ 4.399680000000001, 2.54016, 3.46882 ], [ 0, 0, 3.5352099999999997 ], [ 9.571912217056104e-17, 1.8736299999999997, 5.785759999999999 ], [ -1.33443, 4.18494, 5.785759999999999 ], [ 1.3344299999999996, 4.18494, 5.785759999999999 ], [ 0, 0, 8.03632 ], [ 2.9570500000000006, 0.04144, 8.10271 ], [ 1.5144100000000005, 2.54016, 8.10271 ], [ 4.399680000000001, 2.54016, 8.10271 ], [ 2.95705, 1.70725, 10.30679 ], [ 9.455609566333535e-17, 1.59102, 10.35019 ], [ -1.5791799999999998, 4.32624, 10.35019 ], [ 1.5791799999999994, 4.32624, 10.35019 ], [ 1.37787, 0.79551, 12.79287 ], [ 4.536229999999999, 0.79551, 12.79287 ], [ 2.9570500000000006, 3.5307299999999997, 12.79287 ], [ -7.313854017889373e-17, 3.4145, 12.83627 ], [ -1.44263, 2.5815999999999995, 15.04035 ], [ 1.44263, 2.5815999999999995, 15.04035 ], [ 5.48001181752593e-16, 5.0803199999999995, 15.04035 ], [ 0, 0, 15.10674 ], [ 1.6226100000000003, 0.93682, 17.35729 ], [ 4.29148, 0.93682, 17.35729 ], [ 2.95705, 3.24812, 17.35729 ], [ 0, 0, 19.60785 ], [ -1.44263, 2.5815999999999995, 19.67424 ], [ 1.44263, 2.5815999999999995, 19.67424 ], [ 5.48001181752593e-16, 5.0803199999999995, 19.67424 ], [ -7.313854017889373e-17, 3.4145, 21.87832 ], [ 1.37787, 0.79551, 21.921719999999997 ], [ 4.536229999999999, 0.79551, 21.921719999999997 ], [ 2.9570500000000006, 3.5307299999999997, 21.921719999999997 ] ]

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

[ "Ba", "Ba", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2024-11-01 00:00:00

[ 0.03125, 0.375, 0.59375 ]

[ [ 73.30033906, 0, 0 ], [ 0, 73.30033906, 0 ], [ 0, 0, 61.57932617 ] ]

-432.791

[ 0.003, 0.003, 4.331, 4.306, 4.302, 4.297, 4.299, 4.362, 4.27, 4.362, 4.302, 4.297, 4.299, 4.306, 4.331, 4.306, 4.299, 4.297, 4.302, 4.362, 4.27, 4.362, 4.299, 4.297, 4.302, 4.306, 0.343, 0.346, 0.334, 0.357, 0.366, 0.364, 0.371, 0.389, 0.355, 0.36, 0.341, 0.389, 0.366, 0.364, 0.371, 0.357, 0.343, 0.346, 0.334, 0.334, 0.346, 0.343, 0.357, 0.371, 0.364, 0.366, 0.389, 0.341, 0.36, 0.355, 0.389, 0.371, 0.364, 0.366, 0.357, 0.334, 0.346, 0.343 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.002175 ], [ -0.013211, -0.007627, -0.026098 ], [ 0.013211, -0.007627, -0.026098 ], [ 0, 0.015255, -0.026098 ], [ 0, 0, 0.007304 ], [ 0, 0, 0 ], [ 0, 0, -0.007304 ], [ -0.013211, -0.007627, 0.026098 ], [ 0.013211, -0.007627, 0.026098 ], [ 0, 0.015255, 0.026098 ], [ 0, 0, -0.002175 ], [ 0, 0, 0 ], [ 0, 0, 0.002175 ], [ 0, -0.015255, -0.026098 ], [ -0.013211, 0.007627, -0.026098 ], [ 0.013211, 0.007627, -0.026098 ], [ 0, 0, 0.007304 ], [ 0, 0, 0 ], [ 0, 0, -0.007304 ], [ 0, -0.015255, 0.026098 ], [ -0.013211, 0.007627, 0.026098 ], [ 0.013211, 0.007627, 0.026098 ], [ 0, 0, -0.002175 ], [ 0, -0.015383, 0.002456 ], [ -0.013322, 0.007691, 0.002456 ], [ 0.013322, 0.007691, 0.002456 ], [ 0, 0, 0.020936 ], [ 0, -0.010781, 0.007069 ], [ -0.009337, 0.00539, 0.007069 ], [ 0.009337, 0.00539, 0.007069 ], [ 0, 0, 0.008142 ], [ 0, 0.016585, 0 ], [ 0.014363, -0.008292, 0 ], [ -0.014363, -0.008292, 0 ], [ 0, 0, -0.008142 ], [ 0, -0.010781, -0.007069 ], [ -0.009337, 0.00539, -0.007069 ], [ 0.009337, 0.00539, -0.007069 ], [ 0, 0, -0.020936 ], [ 0, -0.015383, -0.002456 ], [ -0.013322, 0.007691, -0.002456 ], [ 0.013322, 0.007691, -0.002456 ], [ -0.013322, -0.007691, 0.002456 ], [ 0.013322, -0.007691, 0.002456 ], [ 0, 0.015383, 0.002456 ], [ 0, 0, 0.020936 ], [ -0.009337, -0.00539, 0.007069 ], [ 0.009337, -0.00539, 0.007069 ], [ 0, 0.010781, 0.007069 ], [ 0, 0, 0.008142 ], [ 0.014363, 0.008292, 0 ], [ -0.014363, 0.008292, 0 ], [ 0, -0.016585, 0 ], [ 0, 0, -0.008142 ], [ -0.009337, -0.00539, -0.007069 ], [ 0.009337, -0.00539, -0.007069 ], [ 0, 0.010781, -0.007069 ], [ 0, 0, -0.020936 ], [ -0.013322, -0.007691, -0.002456 ], [ 0.013322, -0.007691, -0.002456 ], [ 0, 0.015383, -0.002456 ] ]

119.963

null

pbe

false

20bf446ea40f56c8e25e023781914b05_194_Ba2Fe24O38

[ "Be", "Ir", "La", "Si" ]

4

ABCD

BeIrLaSi

Be1 Ir1 La1 Si1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.311463, 3.311463 ], [ 3.311463, 0, 3.311463 ], [ 3.311463, 3.311463, 0 ] ]

oqmd-2976724

[ [ 4.967189999999999, 4.967189999999999, 4.967189999999999 ], [ 3.3114599999999967, 3.3114599999999967, 3.3114599999999967 ], [ 1.6557300000000017, 1.6557300000000017, 1.6557300000000017 ], [ 0, 0, 0 ] ]

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

[ "Be", "Ir", "La", "Si" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.8096, 0, 0 ], [ 0, -2.8096, 0 ], [ 0, 0, -2.8096 ] ]

-22.4892

[ 0, 0, 0, 0 ]

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

0.003042

null

pbe

true

2c55002a2c0f8dc12ab1838c78efd0cb_216_La1Be1Si1Ir1

[ "Cr", "Ge", "Ni", "V" ]

4

ABCD

CrGeNiV

Cr1 Ge1 Ni1 V1

4

[ 1, 1, 1 ]

3

[ [ 0, 2.927737, 2.927737 ], [ 2.927737, 0, 2.927737 ], [ 2.927737, 2.927737, 0 ] ]

oqmd-2255072

[ [ 2.927740000000002, 2.927740000000002, 2.927740000000002 ], [ 1.463870000000001, 1.463870000000001, 1.463870000000001 ], [ 4.391599999999999, 4.391599999999999, 4.391599999999999 ], [ 0, 0, 0 ] ]

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

[ "Cr", "Ge", "Ni", "V" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 59.30782, 0, 0 ], [ 0, 59.30782, 0 ], [ 0, 0, 59.30782 ] ]

-28.6502

[ 2.452, -0.045, 0.1, -0.522 ]

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

2.06654

null

pbe

false

b159cfe14dae53de78d5c5cb35c388f6_216_V1Cr1Ni1Ge1

[ "Ca", "Si" ]

6

A2B

Ca2Si

Ca2 Si1

2

[ 1, 1, 1 ]

3

[ [ 0, 6.435302, 6.435302 ], [ 6.435302, 0, 6.435302 ], [ 6.435302, 6.435302, 0 ] ]

oqmd-4441126

[ [ 4.826469999999996, 4.826469999999996, 8.044129999999996 ], [ 4.826469999999996, 8.044129999999996, 4.826469999999996 ], [ 8.044129999999996, 4.826469999999996, 4.826469999999996 ], [ 8.044129999999996, 8.044129999999996, 8.044129999999996 ], [ 6.435299999999995, 6.435299999999995, 6.435299999999995 ], [ 9.65295, 9.65295, 9.65295 ] ]

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

[ "Ca", "Ca", "Ca", "Ca", "Si", "Si" ]

2024-11-01 00:00:00

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 0.47513, 0, 0 ], [ 0, 0.47513, 0 ], [ 0, 0, 0.47513 ] ]

-16.2793

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

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

null

pbe

false

d90c30daa4043f2cd9f435be36349547_227_Ca4Si2

[ "Ag", "Cu" ]

10

A7B3

Ag7Cu3

Ag7 Cu3

2

[ 1, 1, 1 ]

3

[ [ 4.793673085, -1.447375649, 0 ], [ 4.793673085, 1.447375649, 0 ], [ -1.847302289, 0, 11.624309029 ] ]

oqmd-9488799

[ [ 2.94562, -9.185350159332944e-17, 0.80942 ], [ 5.555069999999999, -1.910296943135377e-16, 2.1547499999999995 ], [ 8.1438, -8.80960762388429e-17, 3.4083100000000006 ], [ 1.15364, -6.018437008900136e-17, 4.67254 ], [ 3.75584, -1.0372443242242703e-16, 5.98779 ], [ 6.34616, -1.7732997798352992e-16, 7.18734 ], [ 2.245289999999999, 3.9090968705817776e-17, 9.533790000000002 ], [ -0.5172499999999997, -8.209532643564988e-17, 8.31841 ], [ 4.89577, -3.601733794909782e-16, 10.30979 ], [ -1.5410499999999998, -8.426848302766226e-17, 11.55158 ] ]

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

[ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Cu", "Cu", "Cu" ]

2024-11-01 00:00:00

[ 0.7, 0.3 ]

[ [ 11.68605666, 0, 2.57806523 ], [ 0, 8.61525811, 0 ], [ 2.57806523, 0, 7.81369448 ] ]

-30.3757

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

[ [ 0.001012, 0, -0.020984 ], [ -0.014064, 0, 0.003116 ], [ 0.01476, 0, -0.005101 ], [ 0.01318, 0, 0.017046 ], [ -0.005715, 0, 0.010301 ], [ -0.025719, 0, 0.021487 ], [ 0.023373, 0, -0.000336 ], [ -0.013963, 0, -0.00549 ], [ 0.004094, 0, -0.023546 ], [ 0.003041, 0, 0.003508 ] ]

null

pbe

true

7bf522bcd0e32b78a6085c0fd043e300_8_Cu3Ag7

[ "As", "Sm", "Tl" ]

3

ABC

AsSmTl

As1 Sm1 Tl1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.554886, 3.554886 ], [ 3.554886, 0, 3.554886 ], [ 3.554886, 3.554886, 0 ] ]

oqmd-2921121

[ [ 1.777440000000002, 1.777440000000002, 1.777440000000002 ], [ 0, 0, 0 ], [ 5.332329999999997, 5.332329999999997, 5.332329999999997 ] ]

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

[ "As", "Sm", "Tl" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.96092, 0, 0 ], [ 0, 5.96092, 0 ], [ 0, 0, 5.96092 ] ]

-12.6112

[ 0, 0, 0 ]

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

0.001502

null

pbe

true

a241ecf3fb3880850fba3c11ff029cb1_216_Sm1Tl1As1

[ "Bi", "Li", "Sn" ]

4

A2BC

BiLi2Sn

Bi1 Li2 Sn1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.659107248, 3.659107248 ], [ 3.659107248, 0, 3.659107248 ], [ 3.659107248, 3.659107248, 0 ] ]

oqmd-8141918

[ [ 0, 0, 0 ], [ 3.65911, 3.65911, 3.65911 ], [ 5.48866, 5.48866, 5.48866 ], [ 1.82955, 1.82955, 1.82955 ] ]

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

[ "Bi", "Li", "Li", "Sn" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 11.68576596, 0, 0 ], [ 0, 11.68576596, 0 ], [ 0, 0, 11.68576596 ] ]

-12.629

[ 0, 0, 0, 0 ]

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

null

pbe

false

c4e1ed6a875ce69b6def65180518014b_216_Li2Sn1Bi1

[ "H", "Na", "Pd", "Rb" ]

5

A2BCD

H2NaPdRb

H2 Na1 Pd1 Rb1

4

[ 1, 1, 1 ]

3

[ [ -1.930792438, 1.930792438, 6.588509566 ], [ 1.930792438, -1.930792438, 6.588509566 ], [ 1.930792438, 1.930792438, -6.588509566 ] ]

oqmd-6493679

[ [ 4.43056618260404e-19, -4.43056618260404e-19, 1.5150799999999998 ], [ 1.9888292129143004e-17, -1.9888292129143004e-17, 11.295780000000002 ], [ 3.844094617330548e-17, -3.844094617330548e-17, 5.18403 ], [ -6.091879427108585e-17, 6.091879427108585e-17, 12.97319 ], [ -1.0506185726244393e-16, 1.0506185726244393e-16, 8.56297 ] ]

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

[ "H", "H", "Na", "Pd", "Rb" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 12.5129829, 0, 0 ], [ 0, 12.5129829, 0 ], [ 0, 0, 12.53997565 ] ]

-15.2062

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.073566 ], [ 0, 0, 0.065516 ], [ 0, 0, -0.003236 ], [ 0, 0, -0.042779 ], [ 0, 0, 0.054065 ] ]

null

pbe

true

9163d88883842694034ac22cbd97ba94_107_Rb1Na1H2Pd1

[ "Ir", "O", "Rb", "Se" ]

12

A8B2CD

IrO8RbSe2

Ir1 O8 Rb1 Se2

4

[ 1, 1, 1 ]

3

[ [ 5.018843792, 0, 0 ], [ 2.235669256, 4.591880838, 0 ], [ 1.977302222, 1.697720376, 7.658364223 ] ]

oqmd-9251763

[ [ 4.61591, 3.1448, 3.829180000000001 ], [ 2.77931, 1.6733699999999998, 0.89326 ], [ 5.57921, 2.41807, 2.17887 ], [ 3.73499, 4.52766, 2.62774 ], [ 2.93788, 2.0265499999999994, 3.74002 ], [ 6.2939300000000005, 4.26305, 3.91834 ], [ 5.496829999999999, 1.76194, 5.030630000000001 ], [ 3.6526, 3.87153, 5.4795 ], [ 6.45251, 4.61623, 6.7651 ], [ 0, 0, 0 ], [ 2.0478400000000003, 1.55364, 2.35567 ], [ 7.183970000000001, 4.73596, 5.3027 ] ]

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

[ "Ir", "O", "O", "O", "O", "O", "O", "O", "O", "Rb", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.08333333333333333, 0.6666666666666666, 0.08333333333333333, 0.16666666666666666 ]

[ [ 41.48289887, 0.50617418, -1.02273635 ], [ 0.50617418, 42.49267308, 0.10300407 ], [ -1.02273635, 0.10300407, 33.67334794 ] ]

-65.5622

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

[ [ 0, 0, 0 ], [ 0.003719, -0.012808, 0.007697 ], [ -0.037558, 0.013149, 0.006059 ], [ -0.012743, -0.017138, 0.019473 ], [ -0.032458, -0.011589, -0.005847 ], [ 0.032458, 0.011589, 0.005847 ], [ 0.012743, 0.017138, -0.019473 ], [ 0.037558, -0.013149, -0.006059 ], [ -0.003719, 0.012808, -0.007697 ], [ 0, 0, 0 ], [ 0.064014, 0.025228, 0.018261 ], [ -0.064014, -0.025228, -0.018261 ] ]

0.002918

null

pbe

true

91b4150996c09f0d18d42e6f2131f3f3_2_Rb1Ir1Se2O8

[ "Cl", "Tm" ]

10

A4B

Cl4Tm

Cl4 Tm1

2

[ 1, 1, 1 ]

3

[ [ 3.406316596, -5.857043357, 0 ], [ 3.406316596, 5.857043357, 0 ], [ -0.729022431, 0, 9.253479663 ] ]

oqmd-5612384

[ [ 5.935870000000001, -1.275509020249532e-16, 1.4781800000000018 ], [ 2.1361799999999995, -2.1649800000000012, 1.4791499999999955 ], [ 2.13618, 2.1649800000000012, 1.4791499999999955 ], [ 3.8719699999999966, -1.2116820510797031e-16, 4.071220000000001 ], [ 2.211640000000002, 5.10095220679397e-17, 5.182260000000004 ], [ 3.94743, -2.164980000000001, 7.77433 ], [ 3.94743, 2.1649800000000012, 7.77433 ], [ 0.1477399999999974, -3.1826273733778576e-17, 7.775300000000004 ], [ 3.4063199999999973, -3.88667, 0 ], [ 3.4063199999999973, 3.88667, 0 ] ]

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

[ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.8, 0.2 ]

[ [ 6.2346865, 0, 0.11003521 ], [ 0, 6.19067457, 0 ], [ 0.11003521, 0, 4.48290046 ] ]

-41.931

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

[ [ -0.008043, 0, 0.043301 ], [ 0.014482, 0.016237, 0.059931 ], [ 0.014482, -0.016237, 0.059931 ], [ 0.021523, 0, 0.007758 ], [ -0.021523, 0, -0.007758 ], [ -0.014482, 0.016237, -0.059931 ], [ -0.014482, -0.016237, -0.059931 ], [ 0.008043, 0, -0.043301 ], [ 0, 0.002286, 0 ], [ 0, -0.002286, 0 ] ]

0.001605

null

pbe

true

14b70ede49b2aabc29d221fa31165cdb_12_Tm2Cl8

[ "Pr", "Zn" ]

6

A2B

PrZn2

Pr1 Zn2

2

[ 1, 1, 1 ]

3

[ [ -2.307007142, 3.729675963, 3.816366604 ], [ 2.307007142, -3.729675963, 3.816366604 ], [ 2.307007142, 3.729675963, -3.816366604 ] ]

oqmd-8062408

[ [ -1.9227282351469537e-17, 1.86484, 4.0626 ], [ 2.3070099999999996, 1.86484, -0.2462300000000002 ], [ -3.3690530509994423e-17, 0.37486000000000014, 1.26683 ], [ -7.737931110943248e-17, 3.35482, 1.26683 ], [ 2.3070099999999996, 0.37486, 2.549540000000001 ], [ 2.30701, 3.3548200000000006, 2.5495399999999995 ] ]

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

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

2024-11-01 00:00:00

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 8.00864957, 0, 0 ], [ 0, 5.74859453, 0 ], [ 0, 0, 5.64304178 ] ]

-16.7664

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

[ [ 0, 0, 0.057543 ], [ 0, 0, -0.057543 ], [ 0, 0.043521, -0.004622 ], [ 0, -0.043521, -0.004622 ], [ 0, 0.043521, 0.004622 ], [ 0, -0.043521, 0.004622 ] ]

-0.011536

null

pbe

true

c57b58fe46c4a79b3277c829dc034d5c_74_Pr2Zn4

[ "Bi", "Ni", "Ti" ]

3

ABC

BiNiTi

Bi1 Ni1 Ti1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.046389451, 3.046389451 ], [ 3.046389451, 0, 3.046389451 ], [ 3.046389451, 3.046389451, 0 ] ]

oqmd-4859195

[ [ 0, 0, 0 ], [ 1.523190000000003, 1.523190000000003, 1.523190000000003 ], [ 3.0463899999999997, 3.0463899999999997, 3.0463899999999997 ] ]

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

[ "Bi", "Ni", "Ti" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.80056896, 0, 0 ], [ 0, 4.80056896, 0 ], [ 0, 0, 4.80056896 ] ]

-17.9177

[ -0.003, 0.029, 0.182 ]

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

0.225232

null

pbe

false

32f4da3f8050554aa134de47d52b43cc_216_Ti1Ni1Bi1

[ "Ca", "Nb", "Ni" ]

4

A2BC

CaNb2Ni

Ca1 Nb2 Ni1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.303949, 3.303949 ], [ 3.303949, 0, 3.303949 ], [ 3.303949, 3.303949, 0 ] ]

oqmd-3915888

[ [ 3.303939999999999, 3.303939999999999, 3.303939999999999 ], [ 0, 0, 0 ], [ 4.955919999999999, 4.955919999999999, 4.955919999999999 ], [ 1.6519799999999998, 1.6519799999999998, 1.6519799999999998 ] ]

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

[ "Ca", "Nb", "Nb", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.5, 0.25 ]

[ [ 15.70158, 0, 0 ], [ 0, 15.70158, 0 ], [ 0, 0, 15.70158 ] ]

-25.5715

[ 0, 0, 0, 0 ]

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

0.134376

null

pbe

false

d9d1693d21272ee212dc0555feca8d3f_216_Ca1Nb2Ni1

[ "Ga", "Ge", "V" ]

4

A2BC

Ga2GeV

Ga2 Ge1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.247493748, 3.247493748 ], [ 3.247493748, 0, 3.247493748 ], [ 3.247493748, 3.247493748, 0 ] ]

oqmd-7183854

[ [ 1.6237499999999998, 1.6237499999999998, 1.6237499999999998 ], [ 3.24749, 3.24749, 3.24749 ], [ 4.87124, 4.87124, 4.87124 ], [ 0, 0, 0 ] ]

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

[ "Ga", "Ga", "Ge", "V" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 2.79126849, 0, 0 ], [ 0, 2.79126849, 0 ], [ 0, 0, 2.79126849 ] ]

-18.5146

[ 0.018, -0.01, 0.001, 2.681 ]

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

2.99408

null

pbe

false

428a1d1df6842b872b33accb8850398d_216_V1Ga2Ge1

[ "Dy", "I", "P" ]

5

A2B2C

Dy2I2P

Dy2 I2 P1

3

[ 1, 1, 1 ]

3

[ [ 4.105580183, 0, 0 ], [ -2.052790092, 3.555536736, 0 ], [ 0, 0, 11.3913 ] ]

oqmd-7766008

[ [ 2.052789999999999, 1.1851799999999997, 1.47973 ], [ 1.7268770537518315e-16, 2.3703599999999994, 9.91157 ], [ 1.7268770537518315e-16, 2.3703599999999994, 3.53062 ], [ 2.052789999999999, 1.1851799999999997, 7.86068 ], [ 0, 0, 0 ] ]

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

[ "Dy", "Dy", "I", "I", "P" ]

2024-11-01 00:00:00

[ 0.4, 0.4, 0.2 ]

[ [ 0.00582356, 0, 0 ], [ 0, 0.00582356, 0 ], [ 0, 0, 0.73635124 ] ]

-25.3384

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

[ [ 0, 0, 0.005922 ], [ 0, 0, -0.005922 ], [ 0, 0, -0.002865 ], [ 0, 0, 0.002865 ], [ 0, 0, 0 ] ]

-0.018544

null

pbe

true

ef81cca895ac218d7c33003a2c6e1a68_164_Dy2P1I2

[ "Cu", "Pd", "Sn", "Y" ]

4

ABCD

CuPdSnY

Cu1 Pd1 Sn1 Y1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.4042, 3.4042 ], [ 3.4042, 0, 3.4042 ], [ 3.4042, 3.4042, 0 ] ]

oqmd-2618766

[ [ 5.1063, 5.1063, 5.1063 ], [ 3.4042, 3.4042, 3.4042 ], [ 0, 0, 0 ], [ 1.7021, 1.7021, 1.7021 ] ]

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

[ "Cu", "Pd", "Sn", "Y" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 7.71039, 0, 0 ], [ 0, 7.71039, 0 ], [ 0, 0, 7.71039 ] ]

-20.9347

[ 0, 0, 0, 0 ]

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

-0.000709

null

pbe

true

0516a6ddf753e65395e958fa018270c4_216_Y1Cu1Sn1Pd1

[ "Ag", "Ir", "O", "P" ]

8

ABCD

AgIrOP

Ag1 Ir1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.366726917, 0, 0 ], [ 0, 6.67619044, 0 ], [ 0, 0, 5.484014335 ] ]

oqmd-7106704

[ [ 0, 3.5991500000000003, 2.31308 ], [ 0, 3.07705, 5.05509 ], [ 1.68336, 6.573549999999999, 0.50774 ], [ 1.68336, 0.10264, 3.24975 ], [ 1.68336, 5.18111, 1.98188 ], [ 1.68336, 1.49508, 4.72389 ], [ 0, 1.2045200000000005, 2.07422 ], [ 0, 5.47168, 4.81623 ] ]

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

[ "Ag", "Ag", "Ir", "Ir", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 17.21667216, 0, 0 ], [ 0, 23.98277619, 0 ], [ 0, 0, 18.88058877 ] ]

-45.842

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

[ [ 0, -0.011145, -0.094939 ], [ 0, 0.011145, -0.094939 ], [ 0, 0.022264, 0.058982 ], [ 0, -0.022264, 0.058982 ], [ 0, 0.03759, 0.023245 ], [ 0, -0.03759, 0.023245 ], [ 0, -0.000827, 0.012712 ], [ 0, 0.000827, 0.012712 ] ]

-0.005673

null

pbe

true

4d50e6e71696303f2b3cbb23a7730ada_26_Ag2P2Ir2O2

[ "Hg", "Mg", "Tl", "Tm" ]

9

A3B3C2D

Hg2Mg3TlTm3

Hg2 Mg3 Tl1 Tm3

4

[ 1, 1, 1 ]

3

[ [ 7.741970972, 0, 0 ], [ -3.870985486, 6.704743537, 0 ], [ 0, 0, 4.179401934 ] ]

oqmd-6089484

[ [ 3.87099, 2.23491, 2.0897 ], [ -9.106738345808299e-17, 4.46983, 2.0897 ], [ 1.98604, 0, 2.0897 ], [ -0.9930193690122292, 1.7199600000000002, 2.0897 ], [ 2.8779700000000004, 4.98478, 2.0897 ], [ 0, 0, 0 ], [ 4.53034, 0, 0 ], [ 1.6058200000000005, 2.78135, 0 ], [ -2.2651702726743004, 3.92339, 0 ] ]

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

[ "Hg", "Hg", "Mg", "Mg", "Mg", "Tl", "Tm", "Tm", "Tm" ]

2024-11-01 00:00:00

[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.3333333333333333 ]

[ [ 9.07734526, 0, 0 ], [ 0, 9.07734526, 0 ], [ 0, 0, 7.26157288 ] ]

-23.9936

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.018666, 0, 0 ], [ -0.009333, 0.016166, 0 ], [ -0.009333, -0.016166, 0 ], [ 0, 0, 0 ], [ -0.002318, 0, 0 ], [ 0.001159, 0.002008, 0 ], [ 0.001159, -0.002008, 0 ] ]

-0.002934

null

pbe

true

777e1466c07df26e0b27282fd5aaa247_189_Tm3Mg3Tl1Hg2