LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "C", "Cu", "Pa", "Si" ]

8

ABCD

CCuPaSi

Pa2 Cu2 Si2 C2

4

[ 1, 1, 1 ]

3

[ [ 3.73390873, 0, 0 ], [ 0, 3.73390873, 0 ], [ 0, 0, 8.46979758 ] ]

agm005209263

[ [ 0, 1.866954365, 7.145669064995474 ], [ 1.866954365, 0, 1.3241285150045257 ], [ 0, 0, 4.23489879 ], [ 1.866954365, 1.866954365, 4.23489879 ], [ 0, 1.866954365, 2.838126684507282 ], [ 1.866954365, 0, 5.631670895492718 ], [ 1.866954365, 0, 7.478581234715438 ], [ 0, 1.866954365, 0.9912163452845616 ] ]

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

[ "Pa", "Pa", "Cu", "Cu", "Si", "Si", "C", "C" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -0.3601721, 0, 0 ], [ 0, -0.3601721, 0 ], [ 0, 0, -0.23975602 ] ]

-59.967478

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

[ [ 0, 0, 0.00088171 ], [ 0, 0, -0.00088171 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00096149 ], [ 0, 0, 0.00096149 ], [ 0, 0, -0.00129956 ], [ 0, 0, 0.00129956 ] ]

-0.000026

3.692507

pbe

true

80f7ce1505048e743470e837258b643b_129_Pa2Cu2Si2C2

[ "C", "F", "Fe", "Mn" ]

5

A2BCD

CFFe2Mn

Mn1 Fe2 C1 F1

4

[ 1, 1, 1 ]

3

[ [ 3.95779975, 0, 0 ], [ 0, 4.82484809, 0 ], [ 0, 0, 3.95779975 ] ]

agm001504819

[ [ 0, 2.412424045, 0 ], [ 1.978899875, 2.412424045, 1.978899875 ], [ 0, 0, 1.978899875 ], [ 1.978899875, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "C", "Mn", "Fe", "Fe", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.36530793, 0, 0 ], [ 0, 9.933002, 0 ], [ 0, 0, -0.36530793 ] ]

-24.571645

[ -0.496, 4.493, 3.523, 3.525, 0.041 ]

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

10.779317

3.279212

pbe

true

39b14d32719eb810739a9591e54adefb_123_Mn1Fe2C1F1

[ "C", "Mo", "Tm", "U" ]

16

A4B2CD

C4MoTmU2

Tm2 U4 Mo2 C8

4

[ 1, 1, 1 ]

3

[ [ 3.59094313, 0, 0 ], [ -1.79547156, 5.78772063, 0 ], [ 0, 0, 11.26760716 ] ]

agm004781045

[ [ -1.6577479381358768e-8, 1.5942117313017674, 8.450705370000001 ], [ 1.7954715865774793, 4.193508898698232, 2.81690179 ], [ 3.7406957854743346e-9, 4.330020450442871, 6.103683192940959 ], [ 1.7954715662593044, 1.457700179557129, 0.46987961294095965 ], [ 1.7954715662593044, 1.457700179557129, 5.16392396705904 ], [ 3.7406957854743346e-9, 4.330020450442871, 10.797727547059042 ], [ 1.795471568750846, 4.341769523321771, 8.450705370000001 ], [ 1.2491542063445051e-9, 1.4459511066782291, 2.81690179 ], [ 2.53479099321428e-9, 2.934132432687666, 1.3423761818248294 ], [ 1.7954715674652093, 2.853588197312334, 6.97617976182483 ], [ 1.7954715674652093, 2.853588197312334, 9.92523097817517 ], [ 2.53479099321428e-9, 2.934132432687666, 4.291427398175172 ], [ 0, 0, 5.63380358 ], [ 0, 0, 0 ], [ -1.3273067182075847e-8, 5.419214663294505, 8.450705370000001 ], [ 1.7954715832730672, 0.36850596670549524, 2.81690179 ] ]

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

[ "Tm", "Tm", "U", "U", "U", "U", "Mo", "Mo", "C", "C", "C", "C", "C", "C", "C", "C" ]

2023-11-16 06:57:59

[ 0.5, 0.125, 0.125, 0.25 ]

[ [ -0.30626276, 0, 0 ], [ 0, 0.07578759, 0 ], [ 0, 0, 0.08758457 ] ]

-149.520819

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

[ [ 0, 0.00108115, 0 ], [ 0, -0.00108115, 0 ], [ 0, 0.00301361, 0.00126234 ], [ 0, -0.00301361, 0.00126234 ], [ 0, -0.00301361, -0.00126234 ], [ 0, 0.00301361, -0.00126234 ], [ 0, 0.00201004, 0 ], [ 0, -0.00201004, 0 ], [ 0, 0.00125605, 0.00150255 ], [ 0, -0.00125605, 0.00150255 ], [ 0, -0.00125605, -0.00150255 ], [ 0, 0.00125605, -0.00150255 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00206433, 0 ], [ 0, 0.00206433, 0 ] ]

0.000833

13.504027

pbe

true

60e78b2855989b79bf134baaa6057541_63_Tm2U4Mo2C8

[ "Ce", "In", "Na", "Sn" ]

4

ABCD

CeInNaSn

Na1 Ce1 In1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 4.49355448, 0, 0 ], [ 0, 4.78529224, 0 ], [ 0, 0, 5.05467383 ] ]

agm005214534

[ [ 0, 0, 0 ], [ 0, 2.39264612, 2.527336915 ], [ 2.24677724, 2.39264612, 0 ], [ 2.24677724, 0, 2.527336915 ] ]

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

[ "Na", "Ce", "In", "Sn" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.7923892, 0, 0 ], [ 0, 2.7129667, 0 ], [ 0, 0, 2.5766625 ] ]

-15.316505

[ 0.002, 0.768, 0.023, -0.002 ]

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

0.916388

7.077475

pbe

true

919123cc872de7d471963b78e9e86a76_47_Na1Ce1In1Sn1

[ "Ho", "Pr", "Tm" ]

11

A8B2C

Ho2PrTm8

Pr1 Ho2 Tm8

3

[ 1, 1, 1 ]

3

[ [ 5.17537705, 0.00040616, -1.57059431 ], [ -0.98207526, 7.27223126, -3.23422575 ], [ -0.00164711, -0.28717345, 9.29652618 ] ]

agm005837023

[ [ 2.587688525, 0.00020308, -0.785297155 ], [ 0.3442903580930925, 4.971813652116947, 1.1329088588177887 ], [ 3.847364321906907, 2.013650317883053, 3.358797261182213 ], [ 2.4840529393058035, 6.089328444363296, -1.1268927594668485 ], [ 1.3004380597973608, 3.9116954122968934, 4.277704379542828 ], [ 0.6839643045827648, 1.093892147711487, 2.251677251085478 ], [ 4.883723622922088, 1.8604167447672308, 6.770876062615018 ], [ 3.5076903754172353, 5.891571822288513, 2.2400288689145236 ], [ 2.891216620202639, 3.073768557703106, 0.21400174045717293 ], [ 1.7076017406941968, 0.8961355256367044, 5.61859887946685 ], [ -0.692074118299139, 5.125047224826609, -2.2791683720207074 ] ]

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

[ "Pr", "Ho", "Ho", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.09090909090909091, 0.7272727272727273 ]

[ [ 0.6779561, -0.03899501, 0.02013316 ], [ -0.03899935, 0.97392404, -0.1211031 ], [ 0.02012339, -0.12110442, 0.7545991 ] ]

-48.40427

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

[ [ 0, 0, 0 ], [ 0.00000514, -0.00041465, -0.00093386 ], [ -0.00000514, 0.00041465, 0.00093386 ], [ 0.00082325, 0.00344429, 0.00278049 ], [ -0.00128889, 0.00000373, -0.00431395 ], [ 0.0006878, -0.00071613, -0.00181901 ], [ 0.00050423, -0.00373378, 0.00166055 ], [ -0.0006878, 0.00071613, 0.00181901 ], [ 0.00128889, -0.00000373, 0.00431395 ], [ -0.00082325, -0.00344429, -0.00278049 ], [ -0.00050423, 0.00373378, -0.00166055 ] ]

0.000087

14.404633

pbe

true

dd9821c6f40a3245489a368e79198b6c_71_Pr1Ho2Tm8

[ "Dy", "Ge", "H", "Rh" ]

10

A6B2CD

Dy2GeHRh6

Dy2 Ge1 H1 Rh6

4

[ 1, 1, 1 ]

3

[ [ 6.08502797, 0.00279935, 0.00244977 ], [ 0.00275983, 6.08472623, 0.00235813 ], [ 3.04566278, 3.04556429, 4.29353172 ] ]

agm004921827

[ [ 6.087348134259733, 3.046002612576592, 2.1491349604221295 ], [ 3.046104687550863, 6.087084694226951, 2.1491840620805744 ], [ 6.087787679380587, 6.087525702683408, 0.0048103888522738 ], [ 3.043893597612316, 3.0437631566730463, 0.0024080695016585 ], [ 3.0439362752079613, 3.0438425764831636, 1.9512228965216554 ], [ 4.4293718644208635, 4.429218725931268, 0.0036284831500451 ], [ 1.660956198821315, 4.426783246146102, 0.0023874668662521997 ], [ 4.426831699762079, 1.660742736663138, 0.0024377265686859 ], [ 4.704076471889266, 4.7038734620746405, 4.294727443125155 ], [ 6.089514702530974, 6.089246596531423, 2.3471228596791054 ] ]

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

[ "Dy", "Dy", "Ge", "H", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.1, 0.6 ]

[ [ 10.089423, 0.01101215, 0.03570182 ], [ 0.01101269, 10.1009655, 0.03557332 ], [ 0.03570207, 0.03557258, 10.267541 ] ]

-67.157176

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

[ [ -0.00099681, 0.00098131, -0.00003223 ], [ 0.00099681, -0.00098131, 0.00003223 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00098229, -0.00101299, -0.00691336 ], [ -0.0060181, -0.00595076, -0.00031655 ], [ 0.00577033, -0.00615741, 0.0000206 ], [ -0.00577033, 0.00615741, -0.0000206 ], [ 0.0060181, 0.00595076, 0.00031655 ], [ 0.00098229, 0.00101299, 0.00691336 ] ]

0.000012

8.50209

pbe

true

84702c8e582c6ac9bf8dfa59dd37081f_139_Dy2Ge1H1Rh6

[ "F", "Rb", "S", "Zr" ]

10

A2BCD

FRbS2Zr

Rb2 Zr2 S4 F2

4

[ 1, 1, 1 ]

3

[ [ 3.77217316, 0, 0 ], [ 0, 8.01913464, 0.29018126 ], [ 0, -3.08293811, 8.39109081 ] ]

agm005001343

[ [ 0.94304329, 4.681726422734081, 2.7429776291705528 ], [ 2.82912987, 0.2544701072659198, 5.938294440829448 ], [ 0.94304329, 4.137910568721183, 7.179208444498255 ], [ 2.82912987, 0.7982859612788183, 1.5020636255017448 ], [ 2.82912987, 4.832115459104833, 5.64059018303997 ], [ 2.82912987, 6.534436856432424, 0.5227728849740536 ], [ 0.94304329, 0.10408107089516666, 3.0406818869600305 ], [ 0.94304329, -1.5982403264324232, 8.158499185025946 ], [ 0.94304329, 2.1805366897138354, 6.591063258968669 ], [ 2.82912987, 2.755659840286165, 2.090208811031331 ] ]

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

[ "Rb", "Rb", "Zr", "Zr", "S", "S", "S", "S", "F", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.3830921, 0, 0 ], [ 0, 0.35845754, -0.11579927 ], [ 0, -0.11579923, 0.38391462 ] ]

-60.287799

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

[ [ 0, 0.00286657, -0.00137187 ], [ 0, -0.00286657, 0.00137187 ], [ 0, -0.00201713, -0.00018992 ], [ 0, 0.00201713, 0.00018992 ], [ 0, -0.00119618, 0.0006999 ], [ 0, -0.00246132, 0.00031706 ], [ 0, 0.00119618, -0.0006999 ], [ 0, 0.00246132, -0.00031706 ], [ 0, -0.00127851, 0.00303458 ], [ 0, 0.00127851, -0.00303458 ] ]

0

pbe

true

716cbcce4b1496e17ae9e942167eb5f9_11_Rb2Zr2S4F2

[ "Al", "Fe", "Ni" ]

4

A2BC

AlFeNi2

Al1 Fe1 Ni2

3

[ 1, 1, 1 ]

3

[ [ -2.098055074, 2.098055074, 2.652649497 ], [ 2.098055074, -2.098055074, 2.652649497 ], [ 2.098055074, 2.098055074, -2.652649497 ] ]

oqmd-9604816

[ [ 0, 0, 0 ], [ 9.60534620867402e-17, -9.60534620867402e-17, 2.65265 ], [ -1.3650674176600657e-17, 2.09806, 1.32632 ], [ 2.09806, -1.3650674176600657e-17, 1.32632 ] ]

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

[ "Al", "Fe", "Ni", "Ni" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.5 ]

[ [ 18.75128543, 0, 0 ], [ 0, 18.75128543, 0 ], [ 0, 0, 34.38816469 ] ]

-24.5027

[ -0.025, 2.702, 0.247, 0.247 ]

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

3.14324

null

pbe

true

c63151325696cff3ad605eb859327ee0_139_Al1Fe1Ni2

[ "Mg", "N", "O" ]

12

A4BC

MgNO4

Mg2 N2 O8

3

[ 1, 1, 1 ]

3

[ [ 4.53982039, -0.13856355, 0 ], [ -1.83223134, 4.15597129, 0 ], [ 0, 0, 6.65990436 ] ]

agm003733719

[ [ 0, 0, 0 ], [ 0, 0, 3.32995218 ], [ 0.4634977018950952, 2.608732069200657, 4.99492827 ], [ 2.2440913481049045, 1.408675670799343, 1.66497609 ], [ 2.840758866129508, 1.0065431155991067, 0.5078710532839236 ], [ -0.13316981612950793, 3.010864624400893, 3.8378232332839235 ], [ -0.13316981612950793, 3.010864624400893, 6.152033306716076 ], [ 2.840758866129508, 1.0065431155991067, 2.822081126716076 ], [ 0.955197431406117, 0.9111111055573871, 1.66497609 ], [ 1.7523916185938828, 3.106296634442613, 4.99492827 ], [ 0.4860258750674264, 1.2273159450673028, 4.99492827 ], [ 2.2215631749325735, 2.7900917949326973, 1.66497609 ] ]

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

[ "Mg", "Mg", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 1.5789574, -0.31831598, 0 ], [ -0.31831598, 1.321187, 0 ], [ 0, 0, 1.2658745 ] ]

-67.669709

[ -0.002, -0.002, -0.024, -0.024, 0.288, 0.288, 0.288, 0.288, 0.16, 0.16, 0.16, 0.16 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00254077, 0.00171239, 0 ], [ 0.00254077, -0.00171239, 0 ], [ -0.00202043, 0.0013617, -0.00141478 ], [ 0.00202043, -0.0013617, -0.00141478 ], [ 0.00202043, -0.0013617, 0.00141478 ], [ -0.00202043, 0.0013617, 0.00141478 ], [ 0.00130761, 0.00028822, 0 ], [ -0.00130761, -0.00028822, 0 ], [ -0.0002236, 0.0013202, 0 ], [ 0.0002236, -0.0013202, 0 ] ]

2.021871

5.071593

pbe

true

d3a838161e91720f3bf5e32f490d6836_63_Mg2N2O8

[ "Pm", "Pr", "Y" ]

17

A10B6C

PmPr10Y6

Pm1 Pr10 Y6

3

[ 1, 1, 1 ]

3

[ [ 6.99610332, 0, 0 ], [ 0, 8.62638547, -4.98044649 ], [ 0, 0, 9.96089198 ] ]

agm006091223

[ [ 3.49805166, 0, 0 ], [ 5.746471308318277, 6.237287138230664, 3.601099058866414 ], [ 5.746471308318277, 8.62638547, -2.2217533507804093 ], [ 5.746471308318277, 2.3890983317693375, 8.581545271913994 ], [ 1.2496320116817228, 2.3890983317693375, 1.3793464311335855 ], [ 1.2496320116817228, 0, 7.202198840780408 ], [ 1.2496320116817228, 6.237287138230664, -3.6010997819139945 ], [ 3.49805166, 2.8754589478715102, 4.9804508037794895 ], [ 3.49805166, 5.75092652212849, -0.000005313779490696982 ], [ 0, 5.75092652212849, -0.000005313779490696982 ], [ 0, 2.8754589478715102, 4.9804508037794895 ], [ 4.78859443526092, 3.1616909578877257, 1.8254029485174048 ], [ 4.78859443526092, 8.62638547, 1.3296392264511996 ], [ 4.78859443526092, 5.464694512112276, 6.805848805031394 ], [ 2.207508884739079, 5.464694512112276, 3.1550425414825947 ], [ 2.207508884739079, 0, 3.6508062635488003 ], [ 2.207508884739079, 3.1616909578877257, -1.8254033150313953 ] ]

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

[ "Pm", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Y", "Y", "Y", "Y", "Y", "Y" ]

2023-11-16 06:57:59

[ 0.058823529411764705, 0.5882352941176471, 0.35294117647058826 ]

[ [ 1.1458437, 0, 0 ], [ 0, 1.515566, -9e-8 ], [ 0, -9e-8, 1.515566 ] ]

-89.101784

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

[ [ 0, 0, 0 ], [ -0.00349809, 0.00247399, 0.00142836 ], [ -0.00349809, 0, -0.00285672 ], [ -0.00349809, -0.00247399, 0.00142836 ], [ 0.00349809, -0.00247399, -0.00142836 ], [ 0.00349809, 0, 0.00285672 ], [ 0.00349809, 0.00247399, -0.00142836 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00419686, 0.00368634, 0.00212831 ], [ -0.00419686, 0, -0.00425662 ], [ -0.00419686, -0.00368634, 0.00212831 ], [ 0.00419686, -0.00368634, -0.00212831 ], [ 0.00419686, 0, 0.00425662 ], [ 0.00419686, 0.00368634, -0.00212831 ] ]

0.000018

27.479588

pbe

true

7b76ac5c2b570a5ce082f56746882129_162_Pm1Pr10Y6

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

22

A7B3C

Nd3PaS7

Nd6 Pa2 S14

3

[ 1, 1, 1 ]

3

[ [ 8.09258567, -0.01867858, 0 ], [ -2.82029902, 7.58526405, 0 ], [ 0, 0, 9.576813 ] ]

agm005971185

[ [ 2.5971623045931596, 3.7273486556665723, 4.7884065 ], [ 2.6751243454068403, 3.839236814333428, 0 ], [ 1.6062094511592055, 7.560940465721951, 2.4117182832957003 ], [ 3.6660771988407945, 0.0056450042780491, 7.2001247832957 ], [ 6.536695824314975, 4.1254477812048895, 7.165094716704299 ], [ -1.2644091743149752, 3.441137688795111, 2.3766882167043 ], [ 5.270950863454357, 7.5646683999053215, 4.7884065 ], [ 0.001341058832294, 0.0019246366801492002, 0 ], [ 2.7582737588667023, 6.936253583847832, 5.0959399920999 ], [ 2.514012891133297, 0.6303318861521685, 0.3075334920999 ], [ 5.551666678735382, 4.989857180961471, 4.4808730079001 ], [ -0.2793800287353825, 2.5767282890385284, 9.2692795079001 ], [ -0.2523545708001103, 2.5930583783236045, 5.069623867657199 ], [ 5.52464122080011, 4.973527091676396, 0.28121736765719996 ], [ 2.5199723347206873, 0.661340474211344, 4.507189132342799 ], [ 2.7523143152793126, 6.905244995788656, 9.2955956323428 ], [ 1.2375999684607242, 4.757777827693881, 2.39420325 ], [ 4.0346866815392755, 2.808807642306119, 7.182609749999999 ], [ 4.1089221252872346, 2.757081442368412, 2.39420325 ], [ 1.1633645247127646, 4.809504027631587, 7.182609749999999 ], [ 7.1965996418545854, 0.605631723722205, 2.39420325 ], [ -1.9243129918545852, 6.960953746277795, 7.182609749999999 ] ]

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

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

2023-11-16 06:57:59

[ 0.2727272727272727, 0.09090909090909091, 0.6363636363636364 ]

[ [ -0.00936746, -0.02718633, 0 ], [ -0.02718633, -0.02944121, 0 ], [ 0, 0, 0.02267939 ] ]

-146.232982

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

[ [ -0.00237643, -0.00341056, 0 ], [ 0.00237643, 0.00341056, 0 ], [ 0.00175496, 0.00183635, -0.00220014 ], [ -0.00175496, -0.00183635, -0.00220014 ], [ 0.00111489, 0.00228235, 0.00220014 ], [ -0.00111489, -0.00228235, 0.00220014 ], [ -0.00074537, -0.00106973, 0 ], [ 0.00074537, 0.00106973, 0 ], [ -0.00087656, -0.00170752, -0.00263503 ], [ 0.00087656, 0.00170752, -0.00263503 ], [ -0.00129826, -0.00141369, 0.00263503 ], [ 0.00129826, 0.00141369, 0.00263503 ], [ 0.00164861, -0.00201177, 0.00098569 ], [ -0.00164861, 0.00201177, 0.00098569 ], [ -0.00245824, 0.00084982, -0.00098569 ], [ 0.00245824, -0.00084982, -0.00098569 ], [ -0.00115184, 0.00080258, 0 ], [ 0.00115184, -0.00080258, 0 ], [ -0.00215326, 0.00150036, 0 ], [ 0.00215326, -0.00150036, 0 ], [ 0.00069385, -0.00048346, 0 ], [ -0.00069385, 0.00048346, 0 ] ]

0.000001

-0.000629

pbe

true

2d3622e9058243cf0ddf9b4b9977bd7a_20_Nd6Pa2S14

[ "Be", "In", "Pd", "Zn" ]

20

A5B2C2D

Be2In2Pd5Zn

Be4 Zn2 In4 Pd10

4

[ 1, 1, 1 ]

3

[ [ 3.36497533, 0, 0 ], [ 0, 9.39366067, 0 ], [ 0, 0, 9.39366067 ] ]

agm005141712

[ [ 0, 1.1824105039934707, 5.8792408389934705 ], [ 0, 8.21125016600653, 3.514419831006529 ], [ 0, 5.8792408389934705, 8.21125016600653 ], [ 0, 3.514419831006529, 1.1824105039934707 ], [ 0, 0, 0 ], [ 0, 4.696830335, 4.696830335 ], [ 0, 6.324709081891557, 1.627878746891558 ], [ 0, 3.0689515881084413, 7.765781923108442 ], [ 0, 1.627878746891558, 3.0689515881084413 ], [ 0, 7.765781923108442, 6.324709081891557 ], [ 1.682487665, 1.9327555461962032, 0.7168532601963414 ], [ 1.682487665, 7.460905123803795, 8.676807409803658 ], [ 1.682487665, 0.7168532601963414, 7.460905123803795 ], [ 1.682487665, 6.629585881196204, 3.9799770748036583 ], [ 1.682487665, 8.676807409803658, 1.9327555461962032 ], [ 1.682487665, 2.7640747888037964, 5.413683595196341 ], [ 1.682487665, 5.413683595196341, 6.629585881196204 ], [ 1.682487665, 3.9799770748036583, 2.7640747888037964 ], [ 1.682487665, 4.696830335, 0 ], [ 1.682487665, 0, 4.696830335 ] ]

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

[ "Be", "Be", "Be", "Be", "Zn", "Zn", "In", "In", "In", "In", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.5, 0.1 ]

[ [ 4.906212, 0, 0 ], [ 0, 4.662535, 0 ], [ 0, 0, 4.662535 ] ]

-89.8368

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

[ [ 0, -0.01939603, -0.01939603 ], [ 0, 0.01939603, 0.01939603 ], [ 0, -0.01939603, 0.01939603 ], [ 0, 0.01939603, -0.01939603 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00213315, 0.00213315 ], [ 0, -0.00213315, -0.00213315 ], [ 0, 0.00213315, -0.00213315 ], [ 0, -0.00213315, 0.00213315 ], [ 0, -0.00023255, 0.00477308 ], [ 0, 0.00023255, -0.00477308 ], [ 0, 0.00477308, 0.00023255 ], [ 0, -0.00023255, -0.00477308 ], [ 0, -0.00477308, -0.00023255 ], [ 0, 0.00023255, 0.00477308 ], [ 0, 0.00477308, -0.00023255 ], [ 0, -0.00477308, 0.00023255 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000007

8.962219

pbe

true

f0b83e033a8b533ac396047a8f253c48_127_Be4Zn2In4Pd10

[ "O", "P", "S", "Zn" ]

5

A2BCD

O2PSZn

Zn1 P1 S1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.61972899, 0, 0 ], [ 0, 3.61972899, 0 ], [ 0, 0, 6.78171537 ] ]

agm001754947

[ [ 0, 0, 3.390857685 ], [ 0, 0, 0 ], [ 1.809864495, 1.809864495, 3.390857685 ], [ 0, 1.809864495, 0 ], [ 1.809864495, 0, 0 ] ]

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

[ "P", "Zn", "S", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.82213265, 0, 0 ], [ 0, 0.82213265, 0 ], [ 0, 0, 1.1703322 ] ]

-19.111757

[ 0.285, 0.025, -0.022, 0.513, 0.513 ]

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

1.804395

2.022212

pbe

true

d79a890264d0fe56da48816368e8fe7b_123_Zn1P1S1O2

[ "Co", "Mn", "Zn" ]

4

A2BC

CoMn2Zn

Mn2 Zn1 Co1

3

[ 1, 1, 1 ]

3

[ [ 2.56193029, 0, 0 ], [ 0, 3.61129252, 0 ], [ 0, 0, 5.12474844 ] ]

agm004093659

[ [ 1.280965145, 1.80564626, 3.84356133 ], [ 0, 0, 5.0451918964649245 ], [ 0, 0, 2.641930763535076 ], [ 1.280965145, 1.80564626, 1.28118711 ] ]

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

[ "Co", "Mn", "Mn", "Zn" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 6.8116374, 0, 0 ], [ 0, 6.352949, 0 ], [ 0, 0, 6.1098294 ] ]

-26.150075

[ 0.056, 2.06, 2.06, -0.037 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.0040159 ], [ 0, 0, -0.0040159 ], [ 0, 0, 0 ] ]

4.226536

5.592572

pbe

true

12be1c43c1b5fdbd217a0661bddb9329_47_Mn2Zn1Co1

[ "Ag", "Au", "Se" ]

7

A3B3C

AgAu3Se3

Ag1 Au3 Se3

3

[ 1, 1, 1 ]

3

[ [ 7.44095279, -0.42223139, 0 ], [ 1.23650967, 3.70964898, 0 ], [ 0, 0, 20.00185413 ] ]

agm2000059580

[ [ 3.0033072822366336, 1.0448624402396707, 10.000916464017312 ], [ 6.454558481664201, -0.10571917516223156, 11.72400499071611 ], [ 6.45456164866159, -0.10571126606961169, 8.27785333967326 ], [ 5.538579875593636, 2.2606675918647676, 10.000931665426451 ], [ 5.734663894712844, 2.1953125267275615, 12.501855095792267 ], [ 5.734667051096718, 2.1953185843136698, 7.500001034393148 ], [ 2.0008124048270757, 3.4408513148774733, 10.00092686498146 ] ]

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

[ "Ag", "Au", "Au", "Au", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.42857142857142855, 0.42857142857142855 ]

[ [ 1.1797508, 0.05029373, 0 ], [ 0.05029369, 1.2317277, 0 ], [ 0, 0, -0.09331959 ] ]

-22.399197

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

[ [ 0.00111586, 0.00099647, 0 ], [ 0.00280834, 0.00087724, -0.00123586 ], [ 0.00280834, 0.00087724, 0.00123586 ], [ 0.00334601, -0.00102372, 0 ], [ -0.00419795, -0.00110156, 0.00428959 ], [ -0.00419795, -0.00110156, -0.00428959 ], [ -0.00168265, 0.00047588, 0 ] ]

-0

3.327137

pbe

true

b144beeeae855abe771a69d462f94fb9_38_Ag1Au3Se3

[ "Ba", "O", "Pu" ]

13

A9B3C

BaO9Pu3

Ba1 Pu3 O9

3

[ 1, 1, 1 ]

3

[ [ 4.14686366, 0, 0 ], [ 0, 6.8506494, -3.95522354 ], [ 0, 0, 7.91044807 ] ]

agm006023633

[ [ 0, 0, 0 ], [ 2.07343183, 0, 3.955224035 ], [ 2.07343183, 3.4253247, -1.97761177 ], [ 2.07343183, 3.4253247, 1.977612265 ], [ 0, 0, 3.955224035 ], [ 2.07343183, 1.349175730173726, 2.336833037218065 ], [ 2.07343183, 1.349175730173726, 5.573607396410223 ], [ 2.07343183, 4.152304721795454, 3.9552204193568183 ], [ 0, 3.4253247, -1.97761177 ], [ 2.07343183, 2.698344678204546, 0.000004110643181678433 ], [ 0, 3.4253247, 1.977612265 ], [ 2.07343183, 5.501473669826273, -1.618382866410223 ], [ 2.07343183, 5.501473669826273, 1.6183914927819354 ] ]

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

[ "Ba", "Pu", "Pu", "Pu", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.07692307692307693, 0.6923076923076923, 0.23076923076923078 ]

[ [ 0.5834594, 0, 0 ], [ 0, 0.5830201, 4e-8 ], [ 0, 4e-8, 0.58302 ] ]

-124.331714

[ 0.003, 3.108, 3.108, 3.108, -0.158, -0.143, -0.143, -0.143, -0.158, -0.143, -0.158, -0.143, -0.143 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00058124, 0.00100674 ], [ 0, 0.00058124, -0.00100674 ], [ 0, -0.00116248, 0 ], [ 0, 0, 0 ], [ 0, 0.00116248, 0 ], [ 0, 0, 0 ], [ 0, -0.00058124, 0.00100674 ], [ 0, -0.00058124, -0.00100674 ] ]

7.999999

9.005672

pbe

true

70a8d23c9c3cfb3515aaa8a66b10b2a4_191_Ba1Pu3O9

[ "Cl", "La", "Rh" ]

3

ABC

ClLaRh

La1 Rh1 Cl1

3

[ 1, 1, 1 ]

3

[ [ 4.69276798, 0, 0 ], [ 2.34638399, 4.06405629, 0 ], [ 2.34638399, 1.35468543, 3.83162901 ] ]

agm003916710

[ [ 0, 0, 0 ], [ 4.69276798, 2.70937086, 1.915814505 ], [ 2.34638399, 1.35468543, 0.9579072525 ] ]

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

[ "Cl", "La", "Rh" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 3.3599107, 0, 0 ], [ 0, 3.3599107, 0 ], [ 0, 0, 3.3599107 ] ]

-16.124855

[ 0, 0.001, 0 ]

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

0.002007

4.326163

pbe

true

b3b19233d63a8261362d185cc2f0ed84_216_La1Rh1Cl1

[ "Hf", "Li", "Pb" ]

7

A4B2C

HfLi2Pb4

Li2 Hf1 Pb4

3

[ 1, 1, 1 ]

3

[ [ 5.77773035, -0.06999134, -2.07596566 ], [ -2.90009881, 5.03356419, -1.98730042 ], [ -0.04032547, 0.06999135, 6.13923274 ] ]

agm006060795

[ [ 1.43881577, 2.481786425, -2.03163304 ], [ 2.86870244, 4.999999997368221e-9, 2.0316335399999996 ], [ 0, 0, 0 ], [ 2.888865175, -0.03499567, -1.03798283 ], [ 1.418653035, 2.5167821, 1.0379833299999999 ], [ -0.020162735, 0.034995675, 3.06961637 ], [ -1.450049405, 2.516782095, -0.99365021 ] ]

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

[ "Li", "Li", "Hf", "Pb", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.2857142857142857, 0.5714285714285714 ]

[ [ 4.2276435, -0.19266318, -0.15673847 ], [ -0.19266318, 4.4510374, 0.27204466 ], [ -0.15673847, 0.27204466, 4.3379583 ] ]

-29.23959

[ 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 ] ]

-0.000001

3.260071

pbe

true

990a4f596541a6b3e8a3b47d1b05e707_139_Li2Hf1Pb4

[ "Ag", "Ba", "O", "Tb" ]

18

A5B2CD

AgBaO5Tb2

Ba2 Tb4 Ag2 O10

4

[ 1, 1, 1 ]

3

[ [ 6.61055353, 0, 0 ], [ 0, 6.61055353, 0 ], [ -3.30527677, -3.30527677, 6.20431096 ] ]

agm005175678

[ [ -2.4999999848063226e-9, -2.4999999848063226e-9, 3.10215548 ], [ 3.3052767624999997, 3.3052767624999997, 3.10215548 ], [ 1.1228799266523362, 2.1823968383476635, 0 ], [ 1.1228799216523369, -2.1823968433476635, 6.20431096 ], [ 2.1823968383476635, 5.487673603347663, 0 ], [ 5.487673603347663, 4.428156691652337, 0 ], [ -2.4999999848063226e-9, 3.3052767624999997, 3.10215548 ], [ 3.3052767624999997, -2.4999999848063226e-9, 3.10215548 ], [ 5.634241274640425, 2.3289645096404246, 1.4233767651484848 ], [ 2.3289645069345988, -0.9763122580654012, 4.780934194851515 ], [ -2.328964514640425, 0.9763122503595748, 4.780934194851515 ], [ -0.9763122580654012, -2.328964514640425, 4.780934194851515 ], [ 0.9763122503595748, 2.3289645069345988, 4.780934194851515 ], [ 4.281589018065401, 5.634241274640425, 1.4233767651484848 ], [ 2.3289645096404246, 0.9763122530654015, 1.4233767651484848 ], [ 0.9763122530654015, 4.281589018065401, 1.4233767651484848 ], [ 3.305276765, 3.305276765, 0 ], [ 0, 0, 0 ] ]

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

[ "Ba", "Ba", "Tb", "Tb", "Tb", "Tb", "Ag", "Ag", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.1111111111111111, 0.5555555555555556, 0.2222222222222222 ]

[ [ 0.58132434, 0, 0 ], [ 0, 0.58132434, 0 ], [ 0, 0, 0.5338149 ] ]

-121.485728

[ -0.004, -0.004, 0.004, 0.004, 0.004, 0.004, 0.156, 0.156, 0.091, 0.091, 0.091, 0.091, 0.091, 0.091, 0.091, 0.091, 0.115, 0.115 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00023751, -0.00023751, 0 ], [ 0.00023751, 0.00023751, 0 ], [ -0.00023751, -0.00023751, 0 ], [ -0.00023751, 0.00023751, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00156041, 0.00156041, 0.00082244 ], [ 0.00156041, 0.00156041, -0.00082244 ], [ -0.00156041, -0.00156041, -0.00082244 ], [ 0.00156041, -0.00156041, -0.00082244 ], [ -0.00156041, 0.00156041, -0.00082244 ], [ -0.00156041, 0.00156041, 0.00082244 ], [ 0.00156041, -0.00156041, 0.00082244 ], [ -0.00156041, -0.00156041, 0.00082244 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.402821

15.363619

pbe

true

878312fd186b1b778fb224978d1a61ef_140_Ba2Tb4Ag2O10

[ "As", "Ce", "Pa", "Sm" ]

12

A6B3C2D

As6CePa3Sm2

Ce1 Sm2 Pa3 As6

4

[ 1, 1, 1 ]

3

[ [ 4.14738472, 0, 0 ], [ 0, 8.30302224, 0.29165313 ], [ -2.07369236, -2.39604284, 8.72419008 ] ]

agm004619483

[ [ 2.07369236, 0, 0 ], [ 2.07369236, 3.9350388532930323, 6.008625179256052 ], [ -3.061246496160379e-17, 1.9719405467069684, 3.007218030743948 ], [ 2.07369236, 4.15151112, 0.145826565 ], [ 2.073692380736923, -0.2161992594603321, 5.868710241423288 ], [ -2.0736923675691616e-8, 6.123178659460334, 3.1471329685767127 ], [ -7.172783547714516e-17, 6.064100145310576, 6.041106653196435 ], [ 2.073690265570716, 4.104354722469154, 3.0437922243792768 ], [ 2.07369236, -0.157120745310575, 2.974736556803565 ], [ 2.07369443369236, -0.26684588644549617, 8.769093984086053 ], [ -0.0000020736923599997713, 6.173825286445497, 0.24674922591394588 ], [ 0.0000020944292837430713, 1.8026246775308463, 5.972050985620722 ] ]

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

[ "Ce", "Sm", "Sm", "Pa", "Pa", "Pa", "As", "As", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.08333333333333333, 0.25, 0.16666666666666666 ]

[ [ 0.61736315, 0, 0 ], [ 0, 0.5833101, 0.03017166 ], [ 0, 0.03017171, 0.58572274 ] ]

-86.998675

[ 0.612, -0.004, -0.004, 0.194, 0.101, 0.101, -0.004, -0.001, -0.004, -0.009, -0.009, -0.001 ]

[ [ 0, 0, 0 ], [ 0, 0.00000736, -0.00386587 ], [ 0, -0.00000736, 0.00386587 ], [ 0, 0, 0 ], [ 0, -0.00126765, 0.00026156 ], [ 0, 0.00126765, -0.00026156 ], [ 0, -0.00082545, -0.0020619 ], [ 0, 0.00192506, -0.00080119 ], [ 0, 0.00082545, 0.0020619 ], [ 0, -0.00259139, 0.0036355 ], [ 0, 0.00259139, -0.0036355 ], [ 0, -0.00192506, 0.00080119 ] ]

1.165462

15.953388

pbe

true

19a009e6cbe4c6b05b07c093e854101d_12_Ce1Sm2Pa3As6

[ "Au", "La", "Mn", "Ni" ]

5

A2BCD

Au2LaMnNi

La1 Mn1 Ni1 Au2

4

[ 1, 1, 1 ]

3

[ [ 4.94958658, 0, 0 ], [ 0, 4.45800283, 0 ], [ 0, 0, 4.94958658 ] ]

agm001540359

[ [ 0, 0, 0 ], [ 0, 2.229001415, 0 ], [ 0, 0, 2.47479329 ], [ 2.47479329, 0, 0 ], [ 2.47479329, 2.229001415, 2.47479329 ] ]

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

[ "Ni", "Mn", "Au", "Au", "La" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ -0.8888323, 0, 0 ], [ 0, -1.0678251, 0 ], [ 0, 0, -0.8888323 ] ]

-26.735972

[ 0.433, 3.899, -0.005, 0.009, -0.061 ]

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

4.381392

4.186646

pbe

true

96fa02cbcad474563fbedf763a2e4113_123_La1Mn1Ni1Au2

[ "Br", "Cl", "Os", "Tl" ]

9

A4B2C2D

Br4Cl2OsTl2

Tl2 Os1 Br4 Cl2

4

[ 1, 1, 1 ]

3

[ [ 7.43656668, 1.13837529, 0.77448756 ], [ 2.77596266, 6.63478674, 0.02273439 ], [ 2.77596266, 2.45728449, 6.16300777 ] ]

agm004565385

[ [ 5.913461904499357, 7.082331232312013, 4.818426274418901 ], [ 7.075030095500643, 3.148115287687986, 2.141803445581099 ], [ 3.71828334, 0.569187645, 0.38724378 ], [ 4.814103572812329, 5.727360898793303, 1.5457986780755077 ], [ 8.17438842718767, 6.689667331998188, 2.2004987281913655 ], [ 8.17438842718767, 4.503085621206698, 5.414431041924493 ], [ 4.814103572812329, 3.540779188001812, 4.7597309918086355 ], [ 2.938770218216482, 2.3876546409872654, 1.6244280990311617 ], [ 10.049721781783518, 7.842791879012735, 5.335801620968838 ] ]

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

[ "Tl", "Tl", "Os", "Br", "Br", "Br", "Br", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.4444444444444444, 0.2222222222222222, 0.1111111111111111, 0.2222222222222222 ]

[ [ 1.7984762, 0.03816475, 0.02596519 ], [ 0.03816473, 1.7476313, 0.04703092 ], [ 0.02596517, 0.04703092, 1.7105005 ] ]

-31.384024

[ 0.014, 0.014, 1.362, 0.048, 0.048, 0.048, 0.048, 0.078, 0.078 ]

[ [ -0.00404618, -0.00015245, -0.00010372 ], [ 0.00404618, 0.00015245, 0.00010372 ], [ 0, 0, 0 ], [ 0.00064064, 0.00258529, -0.0007877 ], [ -0.00064064, -0.00021658, -0.00269393 ], [ -0.00064064, -0.00258529, 0.0007877 ], [ 0.00064064, 0.00021658, 0.00269393 ], [ -0.00000169, 0.00307541, 0.00209234 ], [ 0.00000169, -0.00307541, -0.00209234 ] ]

2.002044

4.994707

pbe

true

0da6db8c0c814e98d883052cff71efde_12_Tl2Os1Br4Cl2

[ "Hf", "K", "P", "S" ]

5

A2BCD

HfKP2S

K1 Hf1 P2 S1

4

[ 1, 1, 1 ]

3

[ [ 5.05663245, 0, 0 ], [ 0, 5.05663245, 0 ], [ 0, 0, 5.0402542 ] ]

agm001765208

[ [ 0, 2.528316225, 0 ], [ 2.528316225, 0, 0 ], [ 2.528316225, 2.528316225, 2.5201271 ], [ 0, 0, 0 ], [ 0, 0, 2.5201271 ] ]

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

[ "P", "P", "K", "Hf", "S" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.31350362, 0, 0 ], [ 0, 0.31350362, 0 ], [ 0, 0, 0.41546822 ] ]

-28.178027

[ 0, 0, 0, 0, 0 ]

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

0.00041

4.403563

pbe

true

93dec15314f364a66e334d175f0c6c63_123_K1Hf1P2S1

[ "Co", "Ir", "Zn" ]

4

A2BC

CoIr2Zn

Zn1 Co1 Ir2

3

[ 1, 1, 1 ]

3

[ [ 3.60641766, 0, 0 ], [ 0, 3.86604839, 0 ], [ 0, 0, 3.86604839 ] ]

agm004327354

[ [ 1.80320883, 0, 1.933024195 ], [ 0, 0, 0 ], [ 0, 1.933024195, 1.933024195 ], [ 1.80320883, 1.933024195, 0 ] ]

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

[ "Co", "Ir", "Ir", "Zn" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.85925, 0, 0 ], [ 0, 4.1362514, 0 ], [ 0, 0, 4.1362514 ] ]

-25.78623

[ 1.073, 0.182, 0.182, 0.002 ]

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

1.450435

6.36897

pbe

true

1683fdce2c798f26e5a9bcf77cb12a73_123_Zn1Co1Ir2

[ "Mg", "Rh", "Tb" ]

7

A3B2C2

Mg3Rh2Tb2

Tb2 Mg3 Rh2

3

[ 1, 1, 1 ]

3

[ [ 4.20098874, 0, 0 ], [ -2.10049437, 5.06728599, -0.13944615 ], [ 0, -2.52224063, 7.09923145 ] ]

agm003311693

[ [ 2.1004922485006863, 3.042825009128986, 1.349203145520867 ], [ 0.0000021214993137409292, -0.49777964912898576, 5.610582154479133 ], [ 2.10049437, 0, 0 ], [ 2.100494348995056, 0.2752847411943657, 3.0862642404853284 ], [ 2.100494348549837e-8, 2.269760618805635, 3.8735210595146716 ], [ 2.100496491499314, 1.5054095640541476, 5.630733116187725 ], [ -0.0000021214993137262705, 1.0396357959458526, 1.3290521838122746 ] ]

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

[ "Tb", "Tb", "Mg", "Mg", "Mg", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.2857142857142857, 0.2857142857142857 ]

[ [ 3.772551, 0, 0 ], [ 0, 3.6360207, -0.07554248 ], [ 0, -0.07554273, 3.5095973 ] ]

-32.659279

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

[ [ 0, 0.00328711, -0.00176567 ], [ 0, -0.00328711, 0.00176567 ], [ 0, 0, 0 ], [ 0, 0.00014583, -0.00229976 ], [ 0, -0.00014583, 0.00229976 ], [ 0, 0.00431957, 0.00469142 ], [ 0, -0.00431957, -0.00469142 ] ]

-0

3.833793

pbe

true

d34ce9ecb80c7582a38557dc1a5161e1_12_Tb2Mg3Rh2

[ "Bi", "Fe", "O", "Y" ]

10

A6B2CD

Bi2FeO6Y

Y1 Fe1 Bi2 O6

4

[ 1, 1, 1 ]

3

[ [ 5.84230037, -0.00203722, -0.00057587 ], [ 2.9240728, 5.05734714, -0.00104352 ], [ 2.92068312, 1.68705116, 4.92080032 ] ]

agm004948330

[ [ 8.765053772357954, 5.056891695705551, 2.82797088783125 ], [ 2.921982757673176, 1.6847882419287494, 0.2940052351787374 ], [ 5.842372471655322, 3.3722151869974417, 2.0750464927613126 ], [ 2.920072500110386, 1.6862412814165737, 4.534029613741896 ], [ 4.684760872656904, 1.2714670260066039, 1.215364018312149 ], [ 4.605953718340648, 5.42365499614323, 1.2157132337964365 ], [ 8.242886564741632, 3.4168439032936244, 1.214471016519273 ], [ 6.815958786828907, 4.609570715647306, 3.7640934240045905 ], [ 6.428779821571955, 1.9102490203408846, 3.766209491439666 ], [ 4.285302350666765, 3.5948164005637624, 3.7643503735355828 ] ]

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

[ "Y", "Fe", "Bi", "Bi", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.6, 0.1 ]

[ [ 0.59272766, -0.02275731, 0.05756128 ], [ -0.02275742, 0.6670234, -0.02157137 ], [ 0.05756154, -0.02157154, 0.60946274 ] ]

-67.877224

[ 0.042, 4.329, 0.012, 0.011, 0.096, 0.096, 0.096, 0.06, 0.061, 0.061 ]

[ [ -0.00053774, -0.00106565, 0.00113435 ], [ 0.00065566, 0.00092446, -0.00189722 ], [ 0.00300187, -0.00169485, 0.0013406 ], [ -0.00058903, 0.00016646, 0.00080064 ], [ -0.00088703, 0.00082888, 0.00029577 ], [ -0.0008015, -0.00017024, 0.00005185 ], [ -0.00164621, 0.00119958, -0.00119922 ], [ -0.00084354, 0.00012278, 0.00034715 ], [ 0.00110676, -0.00001803, -0.00122897 ], [ 0.00054075, -0.00029338, 0.00035506 ] ]

4.971962

0

pbe

true

66ba8acaf3347f95632f0a8b52130b65_146_Y1Fe1Bi2O6

[ "C", "Nb", "Ni", "V" ]

5

A2BCD

CNbNiV2

Nb1 V2 Ni1 C1

4

[ 1, 1, 1 ]

3

[ [ 3.91159993, -1e-8, 0 ], [ 1.3e-7, 3.9115834, -0.00000359 ], [ 7e-8, 0.00014903, 4.28851669 ] ]

agm004989134

[ [ 2.8234499219999997e-7, 3.911612420104757, 2.144163238095587 ], [ 3.9116000258816293, 1.9559176382421724, 4.288416602218645 ], [ 1.9558001258804742, 3.911647463912291, 4.288470043370407 ], [ 1.9557996738500716, 1.956002540463803, 2.1445956000043997 ], [ 4.220433499e-7, 0.0001818053789083, 4.288410506296671 ] ]

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

[ "Nb", "V", "V", "Ni", "C" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -2.004947, -6e-8, -2e-8 ], [ -6e-8, -2.00493, -0.00003555 ], [ -2e-8, -0.00003555, -1.0759121 ] ]

-44.035787

[ 0, 0.005, 0.005, 0.003, 0 ]

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

0.013597

6.024569

pbe

true

cbf8f589ba79b90f251814391bbe69b8_123_Nb1V2Ni1C1

[ "Ca", "Fe", "O", "S" ]

5

A2BCD

Ca2FeOS

Ca2 Fe1 S1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.61096176, 0, 0 ], [ 0, 4.79839831, 0 ], [ 0, 0, 4.61096176 ] ]

agm001476289

[ [ 0, 2.399199155, 0 ], [ 0, 0, 2.30548088 ], [ 2.30548088, 0, 0 ], [ 2.30548088, 2.399199155, 2.30548088 ], [ 0, 0, 0 ] ]

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

[ "S", "Ca", "Ca", "Fe", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.3061838, 0, 0 ], [ 0, -2.4904745, 0 ], [ 0, 0, 2.3061838 ] ]

-22.129004

[ 0.033, -0.018, -0.026, 3.017, -0.003 ]

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

3.089012

1.217197

pbe

true

97b9b63aafd40f409e5b5c81eaf24295_123_Ca2Fe1S1O1

[ "Cl", "K", "Na", "Rh" ]

10

A6B2CD

Cl6KNa2Rh

K1 Na2 Rh1 Cl6

4

[ 1, 1, 1 ]

3

[ [ 6.9813504, 0.00297522, 0.00108419 ], [ 3.49326124, 6.04322621, -0.00095753 ], [ 3.49205226, 2.01413099, 6.25485524 ] ]

agm004962893

[ [ 10.473410394913893, 6.044181838642432, 3.522007869215541 ], [ 6.984000022283748, 4.029666400075408, 2.6485088857699433 ], [ 3.4934745261928377, 2.0163614899476916, 6.114427921359803 ], [ 3.4914444686100077, 2.0152346978934865, 0.0809685761887238 ], [ 5.47740377841231, 1.9781369187122047, 1.425588818160638 ], [ 5.957298629929714, 6.35846488921281, 1.4244253060812793 ], [ 9.51222716544142, 3.7586149858525655, 1.423843745302637 ], [ 7.821274796444896, 5.718384085650275, 4.909485986544521 ], [ 8.028994322637407, 2.458502779717613, 4.91143566172256 ], [ 5.102248226319597, 3.9087023100638683, 4.90925398077373 ] ]

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

[ "K", "Na", "Na", "Rh", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.2, 0.1 ]

[ [ 1.0099374, -0.01027057, -0.00107658 ], [ -0.01027072, 1.037407, 0.00590239 ], [ -0.00107685, 0.00590236, 1.1471161 ] ]

-35.475284

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

[ [ 0.00068696, 0.0007337, -0.00333869 ], [ 0.00035368, 0.00065925, -0.00157824 ], [ -0.00129395, -0.00175107, -0.00193347 ], [ 0.00087579, -0.00023809, 0.00827284 ], [ -0.00556049, -0.00052138, -0.00072702 ], [ 0.0026449, 0.00484266, -0.00012178 ], [ 0.00354728, -0.00571164, 0.00004617 ], [ 0.00069501, -0.00335969, 0.00008728 ], [ -0.00415249, 0.00321575, -0.00013028 ], [ 0.00220331, 0.00213052, -0.00057682 ] ]

0.000765

0

pbe

true

6815a8b46230e1ea6918fa77e7532462_146_K1Na2Rh1Cl6

[ "Pt", "Si", "Tm" ]

14

A3B2C2

Pt2Si3Tm2

Tm4 Si6 Pt4

3

[ 1, 1, 1 ]

3

[ [ 3.99474817, 0, -0.95239301 ], [ 0, 6.8864251, 0 ], [ 0.03593206, 0, 9.00476391 ] ]

agm005553461

[ [ 0.6214052022871769, 1.721606275, 2.6064339418651836 ], [ 3.409275027712823, 5.164818825, 5.445936958134816 ], [ 3.8055566046651506, 1.721606275, 7.108096059336939 ], [ 0.2251236253348494, 5.164818825, 0.9442748406630609 ], [ 0.9197253685678499, 5.164818825, 3.85772689430365 ], [ 3.11095486143215, 1.721606275, 4.194644005696349 ], [ 2.239709896301716, 2.942016878479976, 0.5402650280771907 ], [ 1.790970333698284, 3.9444082215200247, 7.512105871922809 ], [ 1.790970333698284, 6.385229428479976, 7.512105871922809 ], [ 2.239709896301716, 0.501195671520024, 0.5402650280771907 ], [ 2.769997643564263, 6.568943273641744, 2.7645217184410704 ], [ 1.2606825864357365, 0.317481826358256, 5.287849181558929 ], [ 1.2606825864357365, 3.125730723641744, 5.287849181558929 ], [ 2.769997643564263, 3.760694376358256, 2.7645217184410704 ] ]

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

[ "Tm", "Tm", "Tm", "Tm", "Si", "Si", "Si", "Si", "Si", "Si", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.42857142857142855, 0.2857142857142857 ]

[ [ 3.0354931, 0, 0.02670633 ], [ 0, 3.0395622, 0 ], [ 0.02670633, 0, 3.1411448 ] ]

-88.728979

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

[ [ -0.00008173, 0, -0.0003428 ], [ 0.00008173, 0, 0.0003428 ], [ -0.00028768, 0, -0.00120667 ], [ 0.00028768, 0, 0.00120667 ], [ 0.00062048, 0, 0.00260258 ], [ -0.00062048, 0, -0.00260258 ], [ 0.00002791, -0.00205336, 0.00011705 ], [ -0.00002791, 0.00205336, -0.00011705 ], [ -0.00002791, -0.00205336, -0.00011705 ], [ 0.00002791, 0.00205336, 0.00011705 ], [ 0.0008987, -0.00492461, 0.00376953 ], [ -0.0008987, 0.00492461, -0.00376953 ], [ -0.0008987, -0.00492461, -0.00376953 ], [ 0.0008987, 0.00492461, 0.00376953 ] ]

0

5.276443

pbe

true

11fd5ad91314dfe07de191a33bc36da9_63_Tm4Si6Pt4

[ "Ag", "S", "Tb", "Tm" ]

14

A8B4CD

AgS8Tb4Tm

Tb4 Tm1 Ag1 S8

4

[ 1, 1, 1 ]

3

[ [ 8.05601824, 0, 0 ], [ 4.02800912, 6.97671645, 0 ], [ 4.02800912, 2.32557215, 6.5264673 ] ]

agm004919526

[ [ 8.05601828028009, 4.651144323255721, 0.831237046461873 ], [ 4.028009160280091, 4.572758123253391, 3.292299141591204 ], [ 5.974129279779819, 1.2019791982568866, 3.292299141591204 ], [ 2.0818890407803634, 1.2019791982568866, 3.292299141591204 ], [ 4.02800912, 2.32557215, 6.439746408898539 ], [ 8.05601828028009, 4.651144323255721, 5.697233356881843 ], [ 8.05601824, 7.133441361821356, 4.8719393115433505 ], [ 10.205750555027429, 3.409995769089322, 4.8719393115433505 ], [ 5.906285924972572, 3.409995769089322, 4.8719393115433505 ], [ 4.028009079719909, 2.3255721267442784, 1.77576168708126 ], [ 8.05601819971991, 2.1458762364769677, 1.659028444512711 ], [ 5.886392433810807, 5.903778296877934, 1.659028444512711 ], [ 10.225643965629013, 5.903778296877934, 1.659028444512711 ], [ 12.08402736, 6.97671645, 4.7346862684015445 ] ]

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

[ "Tb", "Tb", "Tb", "Tb", "Tm", "Ag", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.07142857142857142, 0.5714285714285714, 0.2857142857142857, 0.07142857142857142 ]

[ [ 0.33423823, 0, 0 ], [ 0, 0.33423823, 0 ], [ 0, 0, 0.34892586 ] ]

-84.45982

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

[ [ 0, 0, -0.00075191 ], [ 0, 0.00258529, -0.00123839 ], [ 0.00223893, -0.00129265, -0.00123839 ], [ -0.00223893, -0.00129265, -0.00123839 ], [ 0, 0, 0.00357201 ], [ 0, 0, -0.00197277 ], [ 0, 0.00080054, -0.00054773 ], [ 0.00069329, -0.00040027, -0.00054773 ], [ -0.00069329, -0.00040027, -0.00054773 ], [ 0, 0, 0.00053833 ], [ 0, 0.00164237, 0.00134305 ], [ 0.00142234, -0.00082119, 0.00134305 ], [ -0.00142234, -0.00082119, 0.00134305 ], [ 0, 0, -0.00005645 ] ]

-0.000009

0

pbe

true

06e5c372bae79bedfa9ef53cb424250f_160_Tb4Tm1Ag1S8

[ "Ir", "La" ]

16

A3B

Ir3La

La4 Ir12

2

[ 1, 1, 1 ]

3

[ [ 7.746897, 0, 0 ], [ 0, 7.18466162, 0 ], [ 0, 0, 5.67220431 ] ]

agm005521776

[ [ 6.7221808474632, 1.796165405, 4.813895656225868 ], [ 2.6522827373576696, 6.740423143196354, 2.399049340333302 ], [ 2.6522827373576696, 4.036569286803646, 2.399049340333302 ], [ 1.22116576264233, 3.1480923331963537, 5.235151495333302 ], [ 1.22116576264233, 0.4442384768036462, 5.235151495333302 ], [ 4.8981646525368, 5.388496215, 1.9777935012258683 ], [ 2.8487323474631996, 1.796165405, 3.694410808774131 ], [ 6.52573123735767, 6.740423143196354, 0.4370528146666977 ], [ 6.52573123735767, 4.036569286803646, 0.4370528146666977 ], [ 5.09461426264233, 3.1480923331963537, 3.2731549696666975 ], [ 5.09461426264233, 0.4442384768036462, 3.2731549696666975 ], [ 1.0247161525367998, 5.388496215, 0.8583086537741317 ], [ 7.5036723230292, 5.388496215, 3.5523334352172515 ], [ 4.116673176970799, 1.796165405, 0.7162312802172516 ], [ 3.6302238230292, 5.388496215, 4.955973029782748 ], [ 0.24322467697079997, 1.796165405, 2.119870874782748 ] ]

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

[ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "La", "La", "La", "La" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 4.8296976, 0, 0 ], [ 0, 4.9215126, 0 ], [ 0, 0, 4.447125 ] ]

-131.589253

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

[ [ -0.00417792, 0, 0.00158374 ], [ -0.00206253, 0.00480213, 0.00013146 ], [ -0.00206253, -0.00480213, 0.00013146 ], [ 0.00206253, 0.00480213, 0.00013146 ], [ 0.00206253, -0.00480213, 0.00013146 ], [ 0.00417792, 0, 0.00158374 ], [ -0.00417792, 0, -0.00158374 ], [ -0.00206253, 0.00480213, -0.00013146 ], [ -0.00206253, -0.00480213, -0.00013146 ], [ 0.00206253, 0.00480213, -0.00013146 ], [ 0.00206253, -0.00480213, -0.00013146 ], [ 0.00417792, 0, -0.00158374 ], [ 0.00400868, 0, 0.00973117 ], [ -0.00400868, 0, 0.00973117 ], [ 0.00400868, 0, -0.00973117 ], [ -0.00400868, 0, -0.00973117 ] ]

-0.000006

21.040552

pbe

true

b99da24fa1516e6f83ee0c9fde02b2da_62_La4Ir12

[ "Nb", "Te" ]

16

AB

NbTe

Nb8 Te8

2

[ 1, 1, 1 ]

3

[ [ 8.63665, 0, 0 ], [ 0, 8.63665, 0 ], [ 0, 0, 8.63665 ] ]

agm004461075

[ [ 0.9541770919999999, 0.9541770919999999, 0.9541770919999999 ], [ 0.9541770919999999, 7.682472907999999, 7.682472907999999 ], [ 7.682472907999999, 0.9541770919999999, 7.682472907999999 ], [ 7.682472907999999, 7.682472907999999, 0.9541770919999999 ], [ 5.272502092, 5.272502092, 5.272502092 ], [ 5.272502092, 3.3641479079999996, 3.3641479079999996 ], [ 3.3641479079999996, 5.272502092, 3.3641479079999996 ], [ 3.3641479079999996, 3.3641479079999996, 5.272502092 ], [ 2.647478691, 2.647478691, 2.647478691 ], [ 2.647478691, 5.989171309, 5.989171309 ], [ 5.989171309, 2.647478691, 5.989171309 ], [ 5.989171309, 5.989171309, 2.647478691 ], [ 6.965803691, 6.965803691, 6.965803691 ], [ 6.965803691, 1.6708463089999999, 1.6708463089999999 ], [ 1.6708463089999999, 6.965803691, 1.6708463089999999 ], [ 1.6708463089999999, 1.6708463089999999, 6.965803691 ] ]

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

[ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 2.7071276, 0, 0 ], [ 0, 2.7071276, 0 ], [ 0, 0, 2.7071276 ] ]

-106.50554

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

[ [ 0.02080379, 0.02080379, 0.02080379 ], [ 0.02080379, -0.02080379, -0.02080379 ], [ -0.02080379, 0.02080379, -0.02080379 ], [ -0.02080379, -0.02080379, 0.02080379 ], [ 0.02080379, 0.02080379, 0.02080379 ], [ 0.02080379, -0.02080379, -0.02080379 ], [ -0.02080379, 0.02080379, -0.02080379 ], [ -0.02080379, -0.02080379, 0.02080379 ], [ 0.00209679, 0.00209679, 0.00209679 ], [ 0.00209679, -0.00209679, -0.00209679 ], [ -0.00209679, 0.00209679, -0.00209679 ], [ -0.00209679, -0.00209679, 0.00209679 ], [ 0.00209679, 0.00209679, 0.00209679 ], [ 0.00209679, -0.00209679, -0.00209679 ], [ -0.00209679, 0.00209679, -0.00209679 ], [ -0.00209679, -0.00209679, 0.00209679 ] ]

-0.000001

-0.294837

pbe

true

0ca0da7746893d4fc10ddf700b615445_217_Nb8Te8

[ "Co", "H", "Ta" ]

24

A3B2C

Co2H3Ta

Ta4 Co8 H12

3

[ 1, 1, 1 ]

3

[ [ 3.23212029, -0.00363848, 0 ], [ 0.00761498, 6.71261631, 0 ], [ 0, 0, 8.57302741 ] ]

agm005878977

[ [ 0.8142110282224962, 5.457811993699255, 0.8151485651131113 ], [ 0.8104035382224962, 2.101503838699255, 3.4713651398868888 ], [ 2.429331731777504, 4.607473991300744, 5.101662270113112 ], [ 2.425524241777504, 1.2511658363007447, 7.757878844886888 ], [ 0.8145384358662082, 5.753459656145091, 6.714270587154006 ], [ 0.8107309458662082, 2.3971515011450903, 6.145270527845994 ], [ 0.8149475189801124, 6.091017634352387, 3.427467553145902 ], [ 0.8111400289801124, 2.734709479352388, 0.8590461518540976 ], [ 2.4285952410198877, 3.9742683506476117, 7.713981258145902 ], [ 2.4247877510198874, 0.6179601956476115, 5.1455598568540974 ], [ 2.4290043241337917, 4.311826328854909, 2.4277568821540068 ], [ 2.425196834133792, 0.9555181738549093, 1.8587568228459932 ], [ 0.8119885858345419, 3.4710037277234727, 4.888811488498728 ], [ 0.8081810958345419, 0.11469557272347279, 7.970729626501272 ], [ 0.8124772131244754, 3.9261463979454647, 8.104622568478733 ], [ 0.8086697231244754, 0.5698382429454649, 4.754918546521266 ], [ 0.8123966683361441, 3.8192755933794484, 2.169425847208477 ], [ 0.8085891783361441, 0.462967438379449, 2.1170878577915233 ], [ 2.431146091663856, 6.246010391620551, 6.455939552208477 ], [ 2.427338601663856, 2.889702236620551, 6.403601562791523 ], [ 2.4310655468755247, 6.139139587054535, 3.8181088634787335 ], [ 2.4272580568755244, 2.782831432054535, 0.4684048415212664 ], [ 2.431554174165458, 6.594282257276527, 0.6022977834987276 ], [ 2.427746684165458, 3.237974102276527, 3.684215921501272 ] ]

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

[ "Ta", "Ta", "Ta", "Ta", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.5, 0.16666666666666666 ]

[ [ 11.226408, 0.00120931, 0 ], [ 0.00120931, 12.206311, 0 ], [ 0, 0, 12.275782 ] ]

-145.957123

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

[ [ 0.00000897, 0.00791013, -0.00089292 ], [ 0.00000897, 0.00791013, 0.00089292 ], [ -0.00000897, -0.00791013, -0.00089292 ], [ -0.00000897, -0.00791013, 0.00089292 ], [ 0.00000859, 0.00757153, 0.00575816 ], [ 0.00000859, 0.00757153, -0.00575816 ], [ 0.00000668, 0.00588774, 0.00277976 ], [ 0.00000668, 0.00588774, -0.00277976 ], [ -0.00000668, -0.00588774, 0.00277976 ], [ -0.00000668, -0.00588774, -0.00277976 ], [ -0.00000859, -0.00757153, 0.00575816 ], [ -0.00000859, -0.00757153, -0.00575816 ], [ 8.9e-7, 0.00078361, 0.00672268 ], [ 8.9e-7, 0.00078361, -0.00672268 ], [ 0.00000909, 0.00801492, -0.00218249 ], [ 0.00000909, 0.00801492, 0.00218249 ], [ -0.0000027, -0.00238129, 0.00044663 ], [ -0.0000027, -0.00238129, -0.00044663 ], [ 0.0000027, 0.00238129, 0.00044663 ], [ 0.0000027, 0.00238129, -0.00044663 ], [ -0.00000909, -0.00801492, -0.00218249 ], [ -0.00000909, -0.00801492, 0.00218249 ], [ -8.9e-7, -0.00078361, 0.00672268 ], [ -8.9e-7, -0.00078361, -0.00672268 ] ]

0.000002

4.267647

pbe

true

144101cf4161c5a05cf3f2c97a7fba5e_62_Ta4Co8H12

[ "Al", "Au", "Dy", "Mg" ]

10

A4B3C2D

Al3Au4Dy2Mg

Dy2 Mg1 Al3 Au4

4

[ 1, 1, 1 ]

3

[ [ 4.35425654, 0, 0 ], [ 0, 4.35425654, 0 ], [ 0, 0, 10.73588602 ] ]

agm004535969

[ [ 2.17712827, 0, 2.580812523411024 ], [ 0, 2.17712827, 8.155073496588976 ], [ 2.17712827, 2.17712827, 5.36794301 ], [ 0, 0, 5.36794301 ], [ 2.17712827, 0, 9.349708354593595 ], [ 0, 2.17712827, 1.3861776654064057 ], [ 2.17712827, 2.17712827, 0 ], [ 0, 0, 0 ], [ 2.17712827, 0, 6.88656049780861 ], [ 0, 2.17712827, 3.849325522191391 ] ]

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

[ "Dy", "Dy", "Mg", "Al", "Al", "Al", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.3, 0.4, 0.2, 0.1 ]

[ [ 2.9503398, 0, 0 ], [ 0, 2.9503398, 0 ], [ 0, 0, 3.055449 ] ]

-41.779546

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

[ [ 0, 0, 0.00391377 ], [ 0, 0, -0.00391377 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00212821 ], [ 0, 0, 0.00212821 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 7.9e-7 ], [ 0, 0, -7.9e-7 ] ]

0.000015

6.930498

pbe

true

74e95119ac077f4253ab99c91f70f00d_115_Dy2Mg1Al3Au4

[ "As", "Cd", "Fe", "Ru" ]

4

ABCD

AsCdFeRu

As1 Cd1 Fe1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 0, 3.113726, 3.113726 ], [ 3.113726, 0, 3.113726 ], [ 3.113726, 3.113726, 0 ] ]

oqmd-2634682

[ [ 0, 0, 0 ], [ 3.113719999999999, 3.113719999999999, 3.113719999999999 ], [ 4.670590000000002, 4.670590000000002, 4.670590000000002 ], [ 1.5568600000000026, 1.5568600000000026, 1.5568600000000026 ] ]

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

[ "As", "Cd", "Fe", "Ru" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 19.4782, 0, 0 ], [ 0, 19.4782, 0 ], [ 0, 0, 19.4782 ] ]

-21.6392

[ 0, 0, 0, 0 ]

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

1.94983

null

pbe

false

9edb464bb8c4394853104bc3b96da806_216_Cd1Fe1As1Ru1

[ "Au", "Ce", "Rb", "S" ]

15

A8B3C3D

AuCe3Rb3S8

Rb3 Ce3 Au1 S8

4

[ 1, 1, 1 ]

3

[ [ 8.59891005, 0, 0 ], [ -4.29945503, 6.8499668, 0.08090661 ], [ 0, -4.42315073, 7.58538649 ] ]

agm004693824

[ [ 0, 0, 0 ], [ -2.149727515, 3.4249834, 0.040453305 ], [ 2.1497275100000004, 3.4249834, 0.040453305 ], [ 4.299455025, -2.211575365, 3.792693245 ], [ 2.1497275100000004, 1.213408035, 3.8331465500000004 ], [ -2.149727515, 1.213408035, 3.8331465500000004 ], [ 0, -2.211575365, 3.792693245 ], [ -2.6708175256746792e-9, 2.311643747447405, 2.353841080520188 ], [ 4.299455022670818, 0.11517232255259512, 5.312452019479813 ], [ 4.299450722560944, 2.598312949314821, 2.603170504290552 ], [ 0.0000042974390574230754, -0.17149687931482172, 5.063122595709448 ], [ 6.097031588895608, -0.8875022916114644, 2.230491749517835 ], [ -1.7975765688956071, 3.3143183616114644, 5.435801350482166 ], [ 2.501878460505405, -0.8875022916114644, 2.230491749517835 ], [ 1.7975765594945956, 3.3143183616114644, 5.435801350482166 ] ]

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

[ "Rb", "Rb", "Rb", "Ce", "Ce", "Ce", "Au", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.06666666666666667, 0.2, 0.2, 0.5333333333333333 ]

[ [ 0.8769008, 0, 0 ], [ 0, 0.8632475, -0.03493373 ], [ 0, -0.0349337, 0.878795 ] ]

-78.244446

[ 0, 0, 0, 0.217, 0.258, 0.258, -0.011, -0.01, -0.01, -0.012, -0.012, -0.017, -0.017, -0.017, -0.017 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00152851, 0.00190677 ], [ 0, 0.00152851, -0.00190677 ], [ 0, 0.00273301, -0.00279923 ], [ 0, -0.00273301, 0.00279923 ], [ -0.00079859, -0.00151773, -0.00140588 ], [ 0.00079859, 0.00151773, 0.00140588 ], [ 0.00079859, -0.00151773, -0.00140588 ], [ -0.00079859, 0.00151773, 0.00140588 ] ]

0.588968

12.555326

pbe

true

7bdb6466fd74e1f4610753bd50ab7dfe_12_Rb3Ce3Au1S8

[ "Ir", "Ru", "Sm" ]

6

ABC

IrRuSm

Sm2 Ir2 Ru2

3

[ 1, 1, 1 ]

3

[ [ 4.5697323, 1e-8, 2.56580016 ], [ 1.56570233, 4.51627432, 2.56374402 ], [ -0.03940906, 0.12716253, 5.42247357 ] ]

agm005696183

[ [ 4.576046450358799, 1.733399767611945, 5.230697609648953 ], [ 1.519979119641201, 2.9100370923880545, 5.321320140351047 ], [ 3.067717315, 2.258137165, 2.56477209 ], [ 2.26516162, 0.06358127, 3.994136865 ], [ 0, 0, 0 ], [ 2.28486615, 5e-9, 1.28290008 ] ]

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

[ "Sm", "Sm", "Ir", "Ir", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.9542465, -0.02094598, -0.06905075 ], [ -0.02094598, 5.0519085, 0.0373063 ], [ -0.06905075, 0.0373063, 5.038458 ] ]

-48.633201

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

[ [ 0.00167567, -0.00255661, -0.0029844 ], [ -0.00167567, 0.00255661, 0.0029844 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000209

6.170097

pbe

true

13cebebdd8dfaaba2557445e9757bcc0_74_Sm2Ir2Ru2

[ "Bi", "Ca", "H", "Sc" ]

5

A2BCD

BiCaHSc2

Ca1 Sc2 Bi1 H1

4

[ 1, 1, 1 ]

3

[ [ 4.44397334, 0, 0 ], [ 0, 5.62572472, 0 ], [ 0, 0, 4.44397334 ] ]

agm001463413

[ [ 0, 0, 2.22198667 ], [ 2.22198667, 0, 0 ], [ 0, 0, 0 ], [ 2.22198667, 2.81286236, 2.22198667 ], [ 0, 2.81286236, 0 ] ]

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

[ "Sc", "Sc", "H", "Ca", "Bi" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 3.3674183, 0, 0 ], [ 0, 4.199866, 0 ], [ 0, 0, 3.3674183 ] ]

-23.294748

[ 0.523, 0.457, -0.008, 0.033, -0.032 ]

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

1.56145

4.265483

pbe

true

db71789df1d6b881aac47095e04be1ea_123_Ca1Sc2Bi1H1

[ "Bi", "Fe", "I", "Te" ]

5

A2BCD

BiFeI2Te

Fe1 Bi1 Te1 I2

4

[ 1, 1, 1 ]

3

[ [ 5.2227576, 0, 0 ], [ 0, 5.2227576, 0 ], [ 0, 0, 5.13367251 ] ]

agm001714696

[ [ 0, 2.6113788, 0 ], [ 2.6113788, 0, 0 ], [ 0, 0, 2.566836255 ], [ 2.6113788, 2.6113788, 2.566836255 ], [ 0, 0, 0 ] ]

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

[ "I", "I", "Te", "Bi", "Fe" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 1.2863791, 0, 0 ], [ 0, 1.2863791, 0 ], [ 0, 0, 0.9586905 ] ]

-16.596134

[ 0, 0, 0, 0, 0 ]

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

0.000127

6.756131

pbe

true

74dbd37f38101db492593ceef7525d1b_123_Fe1Bi1Te1I2

[ "Cu", "In", "Pm", "Y" ]

4

ABCD

CuInPmY

Pm1 Y1 In1 Cu1

4

[ 1, 1, 1 ]

3

[ [ 5.23857751, 0, 0 ], [ 2.61928876, 4.53674121, 0 ], [ 2.61928876, 1.51224707, 4.27728063 ] ]

agm001316899

[ [ 7.8578662725, 4.53674121, 3.2079604725 ], [ 5.238577514999999, 3.02449414, 2.138640315 ], [ 0, 0, 0 ], [ 2.6192887574999997, 1.51224707, 1.0693201575 ] ]

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

[ "Y", "In", "Cu", "Pm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.8531674, 0, 0 ], [ 0, -1.8531674, 0 ], [ 0, 0, -1.8531674 ] ]

-19.255362

[ 0, 0, 0, 0 ]

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

-0.000921

3.923837

pbe

true

18379694b31c4b74ff13f31f27f76884_216_Pm1Y1In1Cu1

[ "Ag", "K", "Tl" ]

4

A2BC

AgK2Tl

K2 Tl1 Ag1

3

[ 1, 1, 1 ]

3

[ [ 10.82766277, 0.01144347, 0.00677984 ], [ 10.01395493, 4.11814505, 0.00677984 ], [ 10.01395493, 1.98417963, 3.60862797 ] ]

agm004201020

[ [ 23.1416794725, 4.5853261125, 2.7166407375 ], [ 0.2898566321747674, 0.057432615725737, 0.034026758340347 ], [ 15.137929682825233, 2.9994514592742627, 1.777067066659653 ], [ 7.7138931575, 1.5284420374999999, 0.9055469125000001 ] ]

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

[ "Ag", "K", "K", "Tl" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.1253133, 0.05909929, 0.0350142 ], [ 0.05909929, 2.8387551, 0.00693777 ], [ 0.0350142, 0.00693777, 2.8311555 ] ]

-6.844607

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ -0.00063595, -0.00012601, -0.00007465 ], [ 0.00063595, 0.00012601, 0.00007465 ], [ 0, 0, 0 ] ]

0.00031

2.693516

pbe

true

1495479d8929f588385ad5ff727342da_166_K2Tl1Ag1

[ "Al", "B", "Fe" ]

19

A12B6C

AlB6Fe12

Al1 Fe12 B6

3

[ 1, 1, 1 ]

3

[ [ 5.77752374, 0, -2.04266237 ], [ -2.88876137, 5.00348216, -2.04266335 ], [ -1e-8, -9.9e-7, 6.1279891 ] ]

agm006128895

[ [ 0, 0, 0 ], [ 1.401428473184637, 0.5550773503799052, 4.146070309292306 ], [ 0.32047480275818685, 2.4273449190946796, -0.4532194115362421 ], [ 2.5682875572418133, 2.57613625090532, 2.495882791536242 ], [ 1.4873338868153632, 4.448403819620095, -2.1034069292923068 ], [ -1.7073354827299896, 4.067348415380175, -0.060744223036823565 ], [ 2.2623799670349367, 0.93613315451098, 0.4532197181642512 ], [ 0.6263823929650637, 4.06734801548902, 1.5894436618357481 ], [ 4.59609784272999, 0.9361327546198246, 2.103407603036823 ], [ 3.835618573504483, 1.4912115449257168, -1.5894431941570681 ], [ 0.22000249954915221, 1.4912111744748549, 1.9819190034298322 ], [ 2.668759860450848, 3.5122699955251453, 0.06074437657016747 ], [ -0.9468562135044828, 3.512269625074283, 3.6321065741570684 ], [ 0.7472787389189655, 2.5017402094510737, 3.5924003172760153 ], [ 2.141483621081034, 2.5017409605489265, -1.5497369372760155 ], [ 0.3485516545215569, 4.39977338520855, -0.49292578947948784 ], [ 2.540210705478443, 0.6037077847914506, 2.535589169479487 ], [ 3.9845917710273704, 1.8980321857574758, 0.4929263058597577 ], [ -1.0958294110273692, 3.1054489842425235, 1.5497370741402419 ] ]

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

[ "Al", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "B", "B", "B", "B", "B", "B" ]

2023-11-16 06:57:59

[ 0.05263157894736842, 0.3157894736842105, 0.631578947368421 ]

[ [ 12.928124, 5.3e-7, 0.00000146 ], [ 5.3e-7, 12.928122, -0.00000206 ], [ 0.00000146, -0.00000206, 12.928123 ] ]

-149.38681

[ -0.065, 1.59, 1.59, 1.59, 1.59, 1.59, 1.59, 1.59, 1.59, 1.59, 1.59, 1.59, 1.59, -0.121, -0.121, -0.121, -0.121, -0.121, -0.121 ]

[ [ 0, 0, 0 ], [ 0.00053925, 0.00252317, -0.00076262 ], [ 0.00145676, 0.00093401, -0.00206016 ], [ -0.00145676, -0.00093401, 0.00206016 ], [ -0.00053925, -0.00252317, 0.00076262 ], [ 0.00245476, 0.00079458, 0.00076262 ], [ 0.00153726, -0.00079458, 0.00206016 ], [ -0.00153726, 0.00079458, -0.00206016 ], [ -0.00245476, -0.00079458, -0.00076262 ], [ -0.0000805, 0.00172859, 0.00206016 ], [ -0.00191551, 0.00172859, 0.00076262 ], [ 0.00191551, -0.00172859, -0.00076262 ], [ 0.0000805, -0.00172859, -0.00206016 ], [ -0.00032531, 0, -0.00023003 ], [ 0.00032531, 0, 0.00023003 ], [ 0.00016266, -0.00028173, -0.00023003 ], [ -0.00016266, 0.00028173, 0.00023003 ], [ -0.00016266, -0.00028173, 0.00023003 ], [ 0.00016266, 0.00028173, -0.00023003 ] ]

17.829071

14.310399

pbe

true

b7af9f9fc4ae0db255ded32375b0837f_204_Al1Fe12B6

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

10

A4B3C2D

Al4Pr2Rh3Zn

Pr2 Al4 Zn1 Rh3

4

[ 1, 1, 1 ]

3

[ [ 4.31055564, 0, 0 ], [ 0, 4.31055564, 0 ], [ 0, 0, 10.27171244 ] ]

agm004535321

[ [ 2.15527782, 0, 2.62281664889713 ], [ 0, 2.15527782, 7.64889579110287 ], [ 2.15527782, 2.15527782, 0 ], [ 0, 0, 0 ], [ 2.15527782, 0, 6.471209138751697 ], [ 0, 2.15527782, 3.800503301248302 ], [ 2.15527782, 2.15527782, 5.13585622 ], [ 0, 0, 5.13585622 ], [ 2.15527782, 0, 8.983965724176846 ], [ 0, 2.15527782, 1.2877467158231546 ] ]

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

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

2023-11-16 06:57:59

[ 0.4, 0.2, 0.3, 0.1 ]

[ [ 4.2662435, 0, 0 ], [ 0, 4.2662435, 0 ], [ 0, 0, 4.3481417 ] ]

-55.122451

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

[ [ 0, 0, -0.00339056 ], [ 0, 0, 0.00339056 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00232764 ], [ 0, 0, 0.00232764 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.01244041 ], [ 0, 0, -0.01244041 ] ]

-0.000001

7.569881

pbe

true

3ed8c9b32fd9a92cd53141a21afb0955_115_Pr2Al4Zn1Rh3

[ "Be", "Mo", "Tb" ]

19

A17BC

Be17MoTb

Tb1 Be17 Mo1

3

[ 1, 1, 1 ]

3

[ [ 5.61653768, 0.01297283, 0.67714506 ], [ 0.60195208, 5.5842019, 0.67714505 ], [ 0.01441302, 0.01297284, 5.65719123 ] ]

agm005768019

[ [ 4.120048214708368, 3.708397081725217, 4.634701068982186 ], [ 1.6160059252840753, 0.039772226988516, 4.208364446175812 ], [ 4.15488648787069, 1.6029223233133587, 0.70067455098273 ], [ 0.4580197508403404, 3.9638611227164327, 2.097953241913522 ], [ 2.0298383982759374, 3.9638611199106784, 0.7006745467449959 ], [ 0.2090363140005552, 1.6029223303568474, 4.2083644433700576 ], [ 3.990037451718613, 0.0397722227507818, 2.097953248957011 ], [ 2.4172204068355017, 4.730051345414648, 2.719166035858221 ], [ 2.1195883833042806, 1.9078114441496268, 5.241928049046464 ], [ 4.957479192861613, 1.9078114390838867, 2.719166040923961 ], [ 3.765899515960739, 0.9311654132041765, 4.236313867839625 ], [ 4.052359842664887, 3.6474717923430244, 1.808244394935912 ], [ 1.3209900162214108, 3.647471797218621, 4.236313862964029 ], [ 0.31462851482567744, 2.7870226911307387, 0.3539303869545769 ], [ 0.0228825457283952, 0.0205961982731565, 2.826801550504653 ], [ 2.8046504301231496, 0.020596193307597797, 0.3539303919201356 ], [ 5.664648098611983, 5.098669574520964, 6.372243534509999 ], [ 0.6334428040222309, 0.5701529019708702, 0.7125688554954723 ], [ 2.095114539728223, 1.8857829423625245, 2.356824262942719 ] ]

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

[ "Tb", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Be", "Mo" ]

2023-11-16 06:57:59

[ 0.8947368421052632, 0.05263157894736842, 0.05263157894736842 ]

[ [ -1.0775596, 0.09635897, 0.12042786 ], [ 0.09635897, -1.0978833, 0.10839544 ], [ 0.12042786, 0.10839544, -1.0491437 ] ]

-81.061147

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

[ [ 0.00000246, 0.00000221, 0.00000277 ], [ -0.00009096, 0.00091498, 0.00084382 ], [ 0.00073251, -0.00018641, 0.00099306 ], [ 0.00099894, 0.00074802, 0.00000854 ], [ -0.00010856, 0.00074802, 0.00099306 ], [ 0.00090039, -0.00018641, 0.00084382 ], [ 0.00084867, 0.00091498, 0.00000854 ], [ 0.00119128, -0.00870128, 0.00134009 ], [ 0.00233009, 0.00209728, -0.0083126 ], [ -0.00852835, 0.00209728, 0.00134009 ], [ 0.00123829, -0.00093586, 0.00139296 ], [ 0.0014772, 0.00132961, -0.00063211 ], [ -0.00080084, 0.00132961, 0.00139296 ], [ -0.00211876, 0.00351053, -0.00238342 ], [ -0.00275001, -0.00247525, 0.00296719 ], [ 0.00326896, -0.00247525, -0.00238342 ], [ 0.00415619, 0.00374093, 0.00467535 ], [ -0.00097093, -0.00087392, -0.00109221 ], [ -0.00177659, -0.00159908, -0.00199851 ] ]

0.000011

2.533987

pbe

true

2dc7b6ad565105f882d267794a1fade0_160_Tb1Be17Mo1

[ "Ca", "Ga", "Hg" ]

18

A6B2C

Ca6Ga2Hg

Ca12 Ga4 Hg2

3

[ 1, 1, 1 ]

3

[ [ 8.50621175, -0.12969105, -3.12101734 ], [ -4.56562284, 7.43429725, -2.44939315 ], [ -0.11083594, 0.12969206, 9.06002816 ] ]

agm005702523

[ [ 1.2465226523236765, 5.433138081117236, 3.951969590518967 ], [ 2.583230317676325, 2.001160178882764, -0.4623519205189671 ], [ -0.5349408109018309, 2.130851875790421, 6.470243543702954 ], [ 4.364693780901832, 5.30344638420958, -2.980625873702954 ], [ 3.355580373961987, 5.560459894338845, 0.6969658364798554 ], [ 0.47417259603801276, 1.8738383656611552, 2.7926518335201433 ], [ -1.8852742442567851, 5.690151466867496, 6.127953390595854 ], [ 5.715027214256786, 1.7441467931325039, -2.6383357205958546 ], [ 4.172069388209511, 2.642091691163703, 3.00571970487115 ], [ -0.3423164182095112, 4.792206568836297, 0.48389796512884947 ], [ -1.8919906837066571, 7.298744078900745, 2.6745240503102865 ], [ 5.721743653706658, 0.1355541810992555, 0.8150936196897134 ], [ 2.4021498652720505, 2.904213110547775, 5.5076752486770255 ], [ 1.4276031047279505, 4.5300851494522245, -2.018057578677025 ], [ 5.572831992851218, 6.704357780021077e-7, 3.9423023164921958 ], [ -1.7430790228512174, 7.434297589564222, -0.45268464649219636 ], [ -2.33822939, 3.781994655, 3.3053175049999997 ], [ 0, 0, 0 ] ]

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

[ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ga", "Ga", "Ga", "Ga", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]

[ [ 1.6672636, -0.0330139, 0.04694138 ], [ -0.0330139, 1.5931091, 0.04666868 ], [ 0.04694138, 0.04666868, 1.6341145 ] ]

-42.668537

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

[ [ -0.0002763, 0.00005451, -0.00025783 ], [ 0.0002763, -0.00005451, 0.00025783 ], [ -0.00033512, -0.00005451, -0.0001747 ], [ 0.00033512, 0.00005451, 0.0001747 ], [ 0.00099311, 0.00055393, 0.00142892 ], [ -0.00099311, -0.00055393, -0.00142892 ], [ -0.00167805, 0.00055393, -0.00046069 ], [ 0.00167805, -0.00055393, 0.00046069 ], [ 0.00284081, 0.00036438, -0.00401577 ], [ -0.00284081, -0.00036438, 0.00401577 ], [ -0.00001662, -0.0049324, 0.0000235 ], [ 0.00001662, 0.0049324, -0.0000235 ], [ 0.0016339, -0.00264277, -0.00230968 ], [ -0.0016339, 0.00264277, 0.00230968 ], [ -0.00071335, 0, -0.00050463 ], [ 0.00071335, 0, 0.00050463 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000002

20.687803

pbe

true

eb9f4551f7bae1180bd662d0605d5380_71_Ca12Ga4Hg2

[ "Ag", "Re" ]

2

AB

AgRe

Re1 Ag1

2

[ 1, 1, 1 ]

3

[ [ 4.07949331, 0, 0 ], [ 2.03974666, 3.53294484, 0 ], [ 2.03974666, 1.17764828, 3.33089234 ] ]

agm004400483

[ [ 2.0397466575000003, 1.17764828, 0.832723085 ], [ 0, 0, 0 ] ]

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

[ "Re", "Ag" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 6.5997705, 0, 0 ], [ 0, 6.5997705, 0 ], [ 0, 0, 6.5997705 ] ]

-9.43201

[ 0.002, 0 ]

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

0.002224

2.288224

pbe

true

c0270dd9c6da92a99379231139e0a7ad_216_Re1Ag1

[ "Ga", "Zn" ]

16

AB

GaZn

Zn8 Ga8

2

[ 1, 1, 1 ]

3

[ [ 9.54918, 0, 0 ], [ 0, 9.54918, 0 ], [ 0, 0, 4.39568 ] ]

agm004451572

[ [ 6.9943923828, 6.9261157458, 2.19784 ], [ 2.5547876172, 2.6230642542, 2.19784 ], [ 2.6230642542, 6.9943923828, 2.19784 ], [ 6.9261157458, 2.5547876172, 2.19784 ], [ 8.15499972, 3.2104343159999997, 0 ], [ 1.3941802799999998, 6.338745683999999, 0 ], [ 6.338745683999999, 8.15499972, 0 ], [ 3.2104343159999997, 1.3941802799999998, 0 ], [ 8.287064879399999, 4.7087961497999995, 2.19784 ], [ 1.2621151206, 4.840383850199999, 2.19784 ], [ 4.840383850199999, 8.287064879399999, 2.19784 ], [ 4.7087961497999995, 1.2621151206, 2.19784 ], [ 8.373198483, 6.3527829786000005, 0 ], [ 1.1759815169999999, 3.1963970214, 0 ], [ 3.1963970214, 8.373198483, 0 ], [ 6.3527829786000005, 1.1759815169999999, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 2.988706, 0, 0 ], [ 0, 2.988706, 0 ], [ 0, 0, 2.9366803 ] ]

-31.718949

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

[ [ -0.00354012, 0.00229709, 0 ], [ 0.00354012, -0.00229709, 0 ], [ -0.00229709, -0.00354012, 0 ], [ 0.00229709, 0.00354012, 0 ], [ 0.00496938, 0.00286121, 0 ], [ -0.00496938, -0.00286121, 0 ], [ -0.00286121, 0.00496938, 0 ], [ 0.00286121, -0.00496938, 0 ], [ 0.00146365, -0.00100659, 0 ], [ -0.00146365, 0.00100659, 0 ], [ 0.00100659, 0.00146365, 0 ], [ -0.00100659, -0.00146365, 0 ], [ 0.00405241, -0.00258333, 0 ], [ -0.00405241, 0.00258333, 0 ], [ 0.00258333, 0.00405241, 0 ], [ -0.00258333, -0.00405241, 0 ] ]

0.000012

7.468326

pbe

true

b55f1016e8adf86e1e6d7cbfe5b7d364_83_Zn8Ga8

[ "Au", "Cu", "H", "Rb" ]

10

A6B2CD

AuCuH6Rb2

Rb2 Cu1 H6 Au1

4

[ 1, 1, 1 ]

3

[ [ 5.84302346, 0.00037305, 0.00017762 ], [ 0.00033452, 5.84302768, 0.00012102 ], [ 2.92158436, 2.92165217, 4.60498851 ] ]

agm004929595

[ [ 5.843105456921184, 2.921900565350755, 2.302648192611629 ], [ 2.9218390744816443, 5.843149910140372, 2.3026191105478464 ], [ 5.843357804654543, 5.843400963675214, 0.000301955483729 ], [ 2.9217056493869418, 2.9217559162488733, 3.0448315135597097 ], [ 4.10717062620644, 4.107082301557573, 0.00023560018306860003 ], [ 1.7362809019675847, 4.1071968475985114, 0.0001457591742114 ], [ 4.107077019287835, 1.7362044080948185, 0.0001696424495558 ], [ 4.657769814601765, 4.6579726140004265, 4.605067344399378 ], [ 5.843237070249042, 5.8432963117650205, 1.5604615766804733 ], [ 2.9216786685290232, 2.921700569426171, 0.0001549839466703 ] ]

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

[ "Rb", "Rb", "Cu", "H", "H", "H", "H", "H", "H", "Au" ]

2023-11-16 06:57:59

[ 0.1, 0.1, 0.6, 0.2 ]

[ [ -0.34593704, -0.00301378, 0.01892426 ], [ -0.00301369, -0.34557003, 0.01887839 ], [ 0.01892427, 0.01887853, -0.05941889 ] ]

-30.576752

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

[ [ -0.00010308, 0.00010302, 0.00002841 ], [ 0.00009701, -0.0000989, 0.00002359 ], [ 0.00000735, -0.0000046, -0.00003878 ], [ 0.00008763, 0.00009066, 0.00264403 ], [ -0.00209154, -0.00202542, -0.0000235 ], [ 0.0019305, -0.00197072, -0.00000902 ], [ -0.00193434, 0.0019723, -0.0000099 ], [ 0.00209266, 0.00202049, 0.00000726 ], [ -0.00008904, -0.0000893, -0.00263431 ], [ 0.00000286, 0.00000248, 0.00001222 ] ]

-0

0

pbe

true

878bc492196d2575716d3d0e885b90f7_139_Rb2Cu1H6Au1

[ "Ge", "Ta", "U" ]

18

A4B3C2

Ge4Ta3U2

U4 Ta6 Ge8

3

[ 1, 1, 1 ]

3

[ [ 7.03724649, -0.07532951, 0 ], [ -2.38287209, 6.74708541, 0 ], [ 0, 0, 7.15396398 ] ]

agm005676377

[ [ 3.4780894043798907, 1.1814258776609357, 2.395402107780247 ], [ 4.6949082406201095, 5.452665267339064, 5.972384097780248 ], [ 1.1762849956201094, 5.490330022339064, 4.758561872219753 ], [ -0.04053384062010934, 1.2190906326609359, 1.181579882219753 ], [ -1.191436045, 3.373542705, 3.57698199 ], [ 2.3271872, 3.33587795, 0 ], [ 4.666111582727008, 1.630775033499738, 5.937409870214464 ], [ 3.5068860622729923, 5.003316111500262, 2.360427880214463 ], [ -0.011737182727008149, 5.040980866500262, 1.216554109785537 ], [ 1.147488337727008, 1.668439788499738, 4.793536099785537 ], [ 5.838913421382828, 0.5198762993425987, 3.8726915203511387 ], [ 2.3340842236171713, 6.1142148456574015, 0.2957166843151188 ], [ -1.1845390213828288, 6.151879600657402, 3.2812653056848813 ], [ 2.3202901763828288, 0.5575410543425987, 6.858254449648862 ], [ 4.906296294375417, 3.259144737848782, 0.9607139783931372 ], [ 3.266701350624583, 3.3749464071512185, 4.5376959683931375 ], [ -0.25192189437541707, 3.4126111621512187, 6.193250001606863 ], [ 1.3876730493754168, 3.296809492848782, 2.6162680116068633 ] ]

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

[ "U", "U", "U", "U", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.4444444444444444, 0.3333333333333333, 0.2222222222222222 ]

[ [ 2.7181084, -0.03491325, 0 ], [ -0.0349132, 2.7571335, 0 ], [ 0, 0, 2.7172284 ] ]

-159.523776

[ 2.124, 2.124, 2.124, 2.124, -0.028, -0.028, -0.002, -0.002, -0.002, -0.002, -0.014, -0.014, -0.014, -0.014, 0, 0, 0, 0 ]

[ [ -0.00051157, -0.00153864, 0.00170276 ], [ 0.00051157, 0.00153864, 0.00170276 ], [ 0.00051157, 0.00153864, -0.00170276 ], [ -0.00051157, -0.00153864, -0.00170276 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00155288, -0.00306773, 0.00002402 ], [ -0.00155288, 0.00306773, 0.00002402 ], [ -0.00155288, 0.00306773, -0.00002402 ], [ 0.00155288, -0.00306773, -0.00002402 ], [ 0.00330216, 0.00065723, -0.00128811 ], [ -0.00330216, -0.00065723, -0.00128811 ], [ -0.00330216, -0.00065723, 0.00128811 ], [ 0.00330216, 0.00065723, 0.00128811 ], [ -0.00323988, -0.000282, 0.00300812 ], [ 0.00323988, 0.000282, 0.00300812 ], [ 0.00323988, 0.000282, -0.00300812 ], [ -0.00323988, -0.000282, -0.00300812 ] ]

9.504207

25.499094

pbe

true

34aab367095d92eadbb4f28594157551_14_U4Ta6Ge8

[ "Bi", "C", "Mn", "Rh" ]

5

A2BCD

BiCMn2Rh

Mn2 Bi1 Rh1 C1

4

[ 1, 1, 1 ]

3

[ [ 4.10906376, 0, 0 ], [ 0, 4.32080921, 0 ], [ 0, 0, 4.10906376 ] ]

agm001582067

[ [ 0, 0, 0 ], [ 0, 0, 2.05453188 ], [ 2.05453188, 0, 0 ], [ 0, 2.160404605, 0 ], [ 2.05453188, 2.160404605, 2.05453188 ] ]

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

[ "C", "Mn", "Mn", "Rh", "Bi" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.7695655, 0, 0 ], [ 0, -1.595214, 0 ], [ 0, 0, -0.7695655 ] ]

-37.80513

[ -0.16, 3.189, 3.047, 0.132, -0.098 ]

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

6.357586

4.407589

pbe

true

258472c64740a73241848030ee064d98_123_Mn2Bi1Rh1C1

[ "Cr", "Fe", "Tc", "Ti" ]

4

ABCD

CrFeTcTi

Ti1 Cr1 Fe1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 4.19559883, 0, 0 ], [ 2.09779941, 3.63349517, 0 ], [ 2.09779941, 1.21116506, 3.4256921 ] ]

agm001295076

[ [ 0, 0, 0 ], [ 4.195598825, 2.4223301150000003, 1.71284605 ], [ 2.0977994125, 1.2111650575000001, 0.856423025 ], [ 6.2933982375, 3.6334951725, 2.5692690750000002 ] ]

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

[ "Cr", "Ti", "Tc", "Fe" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.8183146, 0, 0 ], [ 0, 6.8183146, 0 ], [ 0, 0, 6.8183146 ] ]

-36.927058

[ 0.432, -0.193, -0.107, 0.896 ]

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

0.989704

5.333459

pbe

true

311f6c24002692c43fb4dc20c098aec0_216_Ti1Cr1Fe1Tc1

[ "Ag", "Cs", "Sn" ]

5

A3BC

Ag3CsSn

Cs1 Ag3 Sn1

3

[ 1, 1, 1 ]

3

[ [ 5.44818648, 0, 0 ], [ 0, 5.44818648, 0 ], [ 0, 0, 5.44818648 ] ]

agm002390552

[ [ 2.72409324, 2.72409324, 2.72409324 ], [ 0, 0, 0 ], [ 0, 2.72409324, 0 ], [ 0, 0, 2.72409324 ], [ 2.72409324, 0, 0 ] ]

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

[ "Cs", "Sn", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 2.6169732, 0, 0 ], [ 0, 2.6169732, 0 ], [ 0, 0, 2.6169732 ] ]

-13.174771

[ 0, 0, 0, 0, 0 ]

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

0

0.000708

pbe

true

033bc0caf09e5c6c0529603b05ad481a_221_Cs1Ag3Sn1

[ "Cu", "Nd", "Tm", "Zn" ]

4

ABCD

CuNdTmZn

Nd1 Tm1 Zn1 Cu1

4

[ 1, 1, 1 ]

3

[ [ 5.03277326, 0, 0 ], [ 2.51638663, 4.3585095, 0 ], [ 2.51638663, 1.4528365, 4.10924216 ] ]

agm001342108

[ [ 7.549159889999999, 4.3585095, 3.0819316199999998 ], [ 0, 0, 0 ], [ 5.03277326, 2.905673, 2.05462108 ], [ 2.51638663, 1.4528365, 1.02731054 ] ]

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

[ "Zn", "Tm", "Nd", "Cu" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.4466137, 0, 0 ], [ 0, -1.4466137, 0 ], [ 0, 0, -1.4466137 ] ]

-15.62459

[ 0, 0, 0, 0 ]

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

-0.00002

2.056738

pbe

true

a25273d7128373f7f738d8b5f2e106d3_216_Nd1Tm1Zn1Cu1

[ "As", "Na", "O", "Re" ]

9

A6BCD

AsNaO6Re

Na1 Re1 As1 O6

4

[ 1, 1, 1 ]

3

[ [ 5.23958052, 0, 0 ], [ 0, 5.13229768, 0 ], [ 0, -2.56614884, 4.44470017 ] ]

agm005100814

[ [ 0, -2.5661488428768257e-8, 2.963133461482334 ], [ 2.61979026, 2.5661488656614884, 1.481566708517666 ], [ 2.61979026, 0, 0 ], [ 3.6914208626209355, 2.004460379212231, 2.981211968294797 ], [ 3.6914208626209355, 1.5482622170602067, 0.2453075804234751 ], [ 3.6914208626209355, 4.145724000712027, 1.218180576834726 ], [ 1.5481596573790641, 0.9865737306109496, 1.218180576834726 ], [ 1.5481596573790641, 3.58403551426277, 0.2453075804234751 ], [ 1.5481596573790641, 3.1278373521107454, 2.981211968294797 ] ]

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

[ "Na", "Re", "As", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.1111111111111111, 0.6666666666666666, 0.1111111111111111 ]

[ [ 1.274912, 0, 0 ], [ 0, 1.3607796, 0 ], [ 0, 0, 1.3607796 ] ]

-61.272477

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00519472, -0.00074401, 0.00051186 ], [ -0.00519472, -0.00007128, -0.00090027 ], [ -0.00519472, 0.00081529, 0.0003884 ], [ 0.00519472, -0.00081529, 0.0003884 ], [ 0.00519472, 0.00007128, -0.00090027 ], [ 0.00519472, 0.00074401, 0.00051186 ] ]

-0.000007

2.862085

pbe

true

f34212a3a2a52abd278faee5a34b4552_149_Na1Re1As1O6

[ "K", "Li", "Rb", "Tl" ]

5

A2BCD

KLiRbTl2

K1 Rb1 Li1 Tl2

4

[ 1, 1, 1 ]

3

[ [ 5.52459625, 0, 0 ], [ 0, 5.52459625, 0 ], [ 0, 0, 6.2261971 ] ]

agm001646507

[ [ 0, 2.762298125, 0 ], [ 2.762298125, 0, 0 ], [ 2.762298125, 2.762298125, 3.11309855 ], [ 0, 0, 3.11309855 ], [ 0, 0, 0 ] ]

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

[ "Tl", "Tl", "K", "Rb", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 2.2152514, 0, 0 ], [ 0, 2.2152514, 0 ], [ 0, 0, 2.2783897 ] ]

-8.462254

[ 0, 0, 0, 0, 0 ]

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

0.000013

3.689597

pbe

true

5ec8bc21b8f8a509b460b94dd35bceea_123_K1Rb1Li1Tl2

[ "C", "Pb" ]

6

A5B

CPb5

Pb5 C1

2

[ 1, 1, 1 ]

3

[ [ 2.93902772, -5.09054534, 0 ], [ 2.93902772, 5.09054534, 0 ], [ 0, 0, 5.56625455 ] ]

agm005423921

[ [ 2.0175252037934177, -3.4944561613400276, 0 ], [ 1.8430050324131648, -1.1015219755938971e-16, 0 ], [ 2.0175252037934177, 3.4944561613400276, 0 ], [ 2.93902772, -1.696848480603636, 2.783127275 ], [ 2.93902772, 1.6968484806036357, 2.783127275 ], [ 0, 0, 2.783127275 ] ]

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

[ "Pb", "Pb", "Pb", "Pb", "Pb", "C" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ -0.21144511, 0, 0 ], [ 0, -0.21144511, 0 ], [ 0, 0, -0.2319796 ] ]

-21.920537

[ 0, 0, 0, -0.001, -0.001, 0.016 ]

[ [ -0.00125563, 0.00217481, 0 ], [ 0.00251125, 0, 0 ], [ -0.00125563, -0.00217481, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.025977

3.475807

pbe

true

f9a05436cb64a051f367f009b851d861_189_Pb5C1

[ "Ac", "Br", "Pd" ]

14

A3B3C

Ac3Br3Pd

Ac6 Pd2 Br6

3

[ 1, 1, 1 ]

3

[ [ 4.31005749, 0, 0 ], [ 0, 9.63944225, -0.40129029 ], [ 0, 0.10338082, 13.06377729 ] ]

agm005917121

[ [ 1.0775143725, 3.366963379918796, 8.02371237718219 ], [ 3.2325431175, 6.375859690081204, 4.638774622817813 ], [ 1.0775143725, 8.86701265788141, 7.708930589569415 ], [ 3.2325431175, 0.8758104121185901, 4.953556410430586 ], [ 1.0775143725, 8.218597958027164, 1.4875821653063113 ], [ 3.2325431175, 1.5242251119728352, 11.17490483469369 ], [ 1.0775143725, 8.416666626416955, 4.517107002254653 ], [ 3.2325431175, 1.3261564435830437, 8.145379997745348 ], [ 1.0775143725, 3.652534215684303, 4.731421949255603 ], [ 3.2325431175, 6.090288854315697, 7.931065050744398 ], [ 1.0775143725, 8.741322322382384, 11.251221383940713 ], [ 3.2325431175, 1.0015007476176143, 1.411265616059289 ], [ 1.0775143725, 3.9072866083155082, 11.25639222488596 ], [ 3.2325431175, 5.835536461684492, 1.4060947751140405 ] ]

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

[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Pd", "Pd", "Br", "Br", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.42857142857142855, 0.42857142857142855, 0.14285714285714285 ]

[ [ 0.43593743, 0, 0 ], [ 0, 0.5693074, -0.04216294 ], [ 0, -0.04216304, 0.5352181 ] ]

-64.001979

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

[ [ 0, -0.00290932, 0.00101697 ], [ 0, 0.00290932, -0.00101697 ], [ 0, 0.00315024, 0.00381053 ], [ 0, -0.00315024, -0.00381053 ], [ 0, -0.0010306, 0.00055615 ], [ 0, 0.0010306, -0.00055615 ], [ 0, 0.00060833, -0.00185736 ], [ 0, -0.00060833, 0.00185736 ], [ 0, -0.00229048, -0.00321315 ], [ 0, 0.00229048, 0.00321315 ], [ 0, -2.6e-7, -0.00025518 ], [ 0, 2.6e-7, 0.00025518 ], [ 0, 0.00161676, 0.00313388 ], [ 0, -0.00161676, -0.00313388 ] ]

0.002215

9.792832

pbe

true

71fb69c6806ce4fa7f3903253cbfb312_11_Ac6Pd2Br6

[ "Cu", "H", "Rh" ]

7

A4B2C

Cu2H4Rh

Cu2 H4 Rh1

3

[ 1, 1, 1 ]

3

[ [ 2.7997088, -0.0267718, 0.01463796 ], [ -1.35270926, 4.60958857, -0.97215609 ], [ -0.01613979, 0.15362459, 4.32736677 ] ]

agm005876966

[ [ 1.404016066090878, 1.3279601853678404, 2.059563116221181 ], [ 0.026843683909121736, 3.4084811746321595, 1.3102855237788196 ], [ 1.4198260206582847, 3.2027130586029635, 2.428150811228062 ], [ 0.01103372934171551, 1.5337283013970362, 0.9416978287719382 ], [ 1.3967833170677393, 1.0991912978405805, 3.7321400237429083 ], [ 0.03407643293226066, 3.6372500621594193, -0.36229138374290826 ], [ 0, 0, 0 ] ]

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

[ "Cu", "Cu", "H", "H", "H", "H", "Rh" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ -2.884516, 0.09991738, -0.2140526 ], [ 0.09991705, -3.7178648, 0.03821657 ], [ -0.21405154, 0.0382174, -3.870222 ] ]

-28.697638

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

[ [ 0.00481509, -0.00780821, 0.01151784 ], [ -0.00481509, 0.00780821, -0.01151784 ], [ 0.00015051, 0.00316161, 0.00171268 ], [ -0.00015051, -0.00316161, -0.00171268 ], [ 0.00206018, -0.00189319, 0.00070567 ], [ -0.00206018, 0.00189319, -0.00070567 ], [ 0, 0, 0 ] ]

0

0.831003

pbe

true

50532fd999fb261b6dd2c0b36f08ba23_12_Cu2H4Rh1

[ "Be", "Fe", "Li" ]

4

A2BC

BeFe2Li

Li1 Be1 Fe2

3

[ 1, 1, 1 ]

3

[ [ 3.89855739, 0, 0 ], [ 0, 3.89855739, 0 ], [ 0, 0, 2.68322645 ] ]

agm004072229

[ [ 0, 1.949278695, 1.341613225 ], [ 0, 0, 0 ], [ 1.949278695, 1.949278695, 0 ], [ 1.949278695, 0, 1.341613225 ] ]

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

[ "Be", "Fe", "Fe", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 8.09668, 0, 0 ], [ 0, 8.09668, 0 ], [ 0, 0, 9.785492 ] ]

-21.757087

[ -0.098, 2.216, 2.216, -0.065 ]

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

4.201176

2.642167

pbe

true

5c0f9f028493a6daa3364b5ba88a8daf_123_Li1Be1Fe2

[ "C", "Mg" ]

2

AB

CMg

Mg1 C1

2

[ 1, 1, 1 ]

3

[ [ 3.21354261, 0, 0 ], [ -1.60677131, 2.78300954, 0 ], [ 0, 0, 2.78547996 ] ]

agm004256743

[ [ 1.6067713194010467, 0.9276698373899682, 1.39273998 ], [ 0, 0, 0 ] ]

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

[ "Mg", "C" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.70527935, 0, 0 ], [ 0, 0.70527935, 0 ], [ 0, 0, 1.8905576 ] ]

-8.228706

[ 0, 0 ]

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

0.000138

1.228234

pbe

true

7c6fb7f5ccdf19c2e04df7f99d699b00_187_Mg1C1

[ "Ga", "Pt", "Sm" ]

6

ABC

GaPtSm

Ga1 Pt1 Sm1

3

[ 1, 1, 1 ]

3

[ [ 4.898497404, 0, 0 ], [ -2.449248702, 4.242223193, 0 ], [ 0, 0, 5.919249275 ] ]

oqmd-8001676

[ [ -1.0005121079610687e-16, 2.82815, 1.47981 ], [ 2.4492500000000006, 1.4140699999999995, 4.43944 ], [ 0, 0, 0 ], [ 0, 0, 2.95962 ], [ 2.4492500000000006, 1.4140699999999995, 1.47981 ], [ -1.0005121079610687e-16, 2.82815, 4.43944 ] ]

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

[ "Ga", "Ga", "Pt", "Pt", "Sm", "Sm" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.44446676, 0, 0 ], [ 0, 5.44446676, 0 ], [ 0, 0, 5.5406716 ] ]

-31.1109

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

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

0.021478

null

pbe

true

735d0c253490349deee21da1d5feb6a7_194_Sm2Ga2Pt2

[ "Cr", "Li", "Ni", "Tc" ]

4

ABCD

CrLiNiTc

Li1 Cr1 Tc1 Ni1

4

[ 1, 1, 1 ]

3

[ [ 4.07259007, 0, 0 ], [ 2.03629504, 3.52696646, 0 ], [ 2.03629504, 1.17565549, 3.32525587 ] ]

agm001917220

[ [ 0, 0, 0 ], [ 2.0362950375000004, 1.1756554875, 0.8313139675 ], [ 4.072590075000001, 2.351310975, 1.662627935 ], [ 6.1088851125, 3.5269664625, 2.4939419025 ] ]

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

[ "Ni", "Li", "Tc", "Cr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.7325206, 0, 0 ], [ 0, -2.7325206, 0 ], [ 0, 0, -2.7325206 ] ]

-27.027802

[ 0, 0, 0, -0.001 ]

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

-0.000324

2.103095

pbe

true

272c8e8e6665679116a9e145a2a7d7f4_216_Li1Cr1Tc1Ni1

[ "Cu", "Ni", "Y" ]

10

A5B4C

Cu4NiY5

Y5 Cu4 Ni1

3

[ 1, 1, 1 ]

3

[ [ 3.45136797, 0, 0 ], [ 0, 3.45136797, 0 ], [ 0, 0, 17.47712814 ] ]

agm003639930

[ [ 1.725683985, 1.725683985, 1.6625855677982508 ], [ 1.725683985, 1.725683985, 5.2004537024011155 ], [ 1.725683985, 1.725683985, 8.73856407 ], [ 1.725683985, 1.725683985, 12.276674437598885 ], [ 1.725683985, 1.725683985, 15.81454257220175 ], [ 0, 0, 3.446196752540374 ], [ 0, 0, 6.977951562491148 ], [ 0, 0, 10.499176577508853 ], [ 0, 0, 14.030931387459628 ], [ 0, 0, 0 ] ]

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

[ "Y", "Y", "Y", "Y", "Y", "Cu", "Cu", "Cu", "Cu", "Ni" ]

2023-11-16 06:57:59

[ 0.4, 0.1, 0.5 ]

[ [ -3.1370778, 0, 0 ], [ 0, -3.1370778, 0 ], [ 0, 0, -3.761694 ] ]

-57.171089

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

[ [ 0, 0, -0.00259995 ], [ 0, 0, 0.00350306 ], [ 0, 0, 0 ], [ 0, 0, -0.00350306 ], [ 0, 0, 0.00259995 ], [ 0, 0, 0.04265207 ], [ 0, 0, -0.03497718 ], [ 0, 0, 0.03497718 ], [ 0, 0, -0.04265207 ], [ 0, 0, 0 ] ]

-0

6.473646

pbe

true

951b332a093c9a979e51012f9dfbf3e0_123_Y5Cu4Ni1

[ "O", "P", "Si", "Sn" ]

5

A2BCD

O2PSiSn

Si1 Sn1 P1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.9098728, 0, 0 ], [ 0, 3.9098728, 0 ], [ 0, 0, 5.48511401 ] ]

agm001755222

[ [ 0, 0, 2.742557005 ], [ 1.9549364, 1.9549364, 2.742557005 ], [ 0, 0, 0 ], [ 0, 1.9549364, 0 ], [ 1.9549364, 0, 0 ] ]

[{"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": "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", "Si", "Sn", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.17222407, 0, 0 ], [ 0, 0.17222407, 0 ], [ 0, 0, 0.8790464 ] ]

-25.390327

[ 0, 0, 0, 0, 0 ]

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

-0

2.980284

pbe

true

d5c49d8fe6f6e0fc32928ab950246e6a_123_Si1Sn1P1O2

[ "Co", "Nd" ]

3

A2B

Co2Nd

Nd1 Co2

2

[ 1, 1, 1 ]

3

[ [ 4.22270746, 0, 0 ], [ -2e-8, 3.89750898, -0.00608722 ], [ 5e-8, -1.94314087, 3.37867205 ] ]

agm003295898

[ [ 2.11135373, 0, 0 ], [ 1.9557536009999998e-7, 0.0037189693698742605, 2.2504421647386934 ], [ 4.22270729442464, 1.9506491406301258, 1.1221426652613062 ] ]

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

[ "Nd", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 1.1173943, -1e-8, 1e-8 ], [ -1e-8, 1.5603395, -0.04687132 ], [ 1e-8, -0.04687123, 1.4830674 ] ]

-19.204908

[ -0.116, 0.862, 0.862 ]

[ [ 0, 0, 0 ], [ 0, -0.0001104, 0.00003883 ], [ 0, 0.0001104, -0.00003883 ] ]

1.451325

2.166782

pbe

true

ebfd4fb973e59696d6e6a19a8aa7dddd_191_Nd1Co2

[ "O", "Sm", "V" ]

5

A3BC

O3SmV

O3 Sm1 V1

3

[ 1, 1, 1 ]

3

[ [ 4.367295, 0, 0 ], [ 0, 4.367295, 0 ], [ 0, 0, 4.367295 ] ]

oqmd-1922534

[ [ 2.183649999999999, 2.183649999999999, 0 ], [ 2.183649999999999, 0, 2.183649999999999 ], [ 0, 2.183649999999999, 2.183649999999999 ], [ 2.183649999999999, 2.183649999999999, 2.183649999999999 ], [ 0, 0, 0 ] ]

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

[ "O", "O", "O", "Sm", "V" ]

2024-11-01 00:00:00

[ 0.6, 0.2, 0.2 ]

[ [ 1.50172, 0, 0 ], [ 0, 1.50172, 0 ], [ 0, 0, 1.50172 ] ]

-32.3551

[ -0.536, -0.3, -0.162, -0.041, 2.963 ]

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

1.99998

null

pbe

false

807af556ed2b5d59a15067acbd7257b0_221_Sm1V1O3

[ "Bi", "Mn", "Na", "O" ]

8

A4B2CD

BiMnNa2O4

Na2 Mn1 Bi1 O4

4

[ 1, 1, 1 ]

3

[ [ 3.38469076, 0, 0 ], [ 0, 5.734115, 0.11100705 ], [ 0, -1.99474457, 5.50295945 ] ]

agm004764951

[ [ 1.69234538, -0.997372285, 2.751479725 ], [ 0, 1.869685215, 2.80698325 ], [ 1.69234538, 2.8670575, 0.055503525 ], [ 0, 0, 0 ], [ 1.69234538, 1.2133248584192964, 1.1755791667463344 ], [ 1.69234538, 2.5260455715807044, 4.438387333253665 ], [ 0, 0.023695403795165663, 4.326300640215144 ], [ 0, 3.715675026204835, 1.2876658597848554 ] ]

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

[ "Na", "Na", "Mn", "Bi", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.25, 0.5 ]

[ [ 0.99167526, 0, 0 ], [ 0, 1.0272291, 0.02935014 ], [ 0, 0.02935046, 1.1799513 ] ]

-45.026358

[ 0.003, 0.002, 4.05, 0.015, -0.054, -0.054, -0.006, -0.006 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00208612, 0.00062436 ], [ 0, 0.00208612, -0.00062436 ], [ 0, 0.00391079, 0.00225843 ], [ 0, -0.00391079, -0.00225843 ] ]

4.065396

2.583604

pbe

true

ce9d056d65c64747d622e92a6dd9422b_10_Na2Mn1Bi1O4

[ "Al", "Be", "Cu" ]

5

A3BC

AlBe3Cu

Be3 Al1 Cu1

3

[ 1, 1, 1 ]

3

[ [ 4.02808947, 0, 0 ], [ 0, 4.02808947, 0 ], [ 0, 0, 4.02808947 ] ]

agm002420482

[ [ 0, 2.014044735, 0 ], [ 0, 0, 2.014044735 ], [ 2.014044735, 0, 0 ], [ 2.014044735, 2.014044735, 2.014044735 ], [ 0, 0, 0 ] ]

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

[ "Be", "Be", "Be", "Al", "Cu" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ -3.276294, 0, 0 ], [ 0, -3.276294, 0 ], [ 0, 0, -3.276294 ] ]

-16.026084

[ 0, 0, 0, 0, 0 ]

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

0

1.225649

pbe

true

f073fe3713e93e5397c3af9a6953e524_221_Be3Al1Cu1

[ "Bi", "Tc", "Ti", "V" ]

5

A2BCD

BiTcTiV2

Ti1 V2 Tc1 Bi1

4

[ 1, 1, 1 ]

3

[ [ 4.59631764, 0, 0 ], [ 0, 5.22092082, 0 ], [ 0, 0, 4.59631764 ] ]

agm001595440

[ [ 0, 0, 2.29815882 ], [ 2.29815882, 0, 0 ], [ 2.29815882, 2.61046041, 2.29815882 ], [ 0, 2.61046041, 0 ], [ 0, 0, 0 ] ]

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

[ "V", "V", "Ti", "Bi", "Tc" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 4.104776, 0, 0 ], [ 0, 3.301287, 0 ], [ 0, 0, 4.104776 ] ]

-35.029082

[ 1.424, 2.007, 1.106, -0.079, -0.38 ]

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

4.936905

7.251892

pbe

true

698bdd4e16629d2298585e43630a2ac7_123_Ti1V2Tc1Bi1

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

12

A3BCD

CaMnN3Pa

Ca2 Pa2 Mn2 N6

4

[ 1, 1, 1 ]

3

[ [ 3.51947659, 0, 0 ], [ 0, 6.93858265, 0.87517844 ], [ 0, -1.82750265, 7.43350758 ] ]

agm005027282

[ [ 2.6396074425, 4.376188827873148, 6.895789325474951 ], [ 0.8798691475, 0.7348911721268531, 1.4128966945250492 ], [ 0.8798691475, 4.182713210464815, 1.842812278715766 ], [ 2.6396074425, 0.928366789535185, 6.465873741284233 ], [ 0.8798691475, -0.6119015208975116, 4.4864805578982025 ], [ 2.6396074425, 5.722981520897511, 3.8222054621017976 ], [ 0.8798691475, 5.049000192304324, 4.031310949988198 ], [ 2.6396074425, 5.712833072128376, 1.8468945633146994 ], [ 2.6396074425, 2.6960268731394548, 1.3259201849963385 ], [ 2.6396074425, 0.06207980769567632, 4.277375070011802 ], [ 0.8798691475, 2.4150531268605446, 6.982765835003661 ], [ 0.8798691475, -0.601753072128376, 6.4617914566853 ] ]

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

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

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 0.5477521, 0, 0 ], [ 0, 0.5626136, -0.03759134 ], [ 0, -0.03759143, 0.40094092 ] ]

-103.972415

[ -0.002, -0.002, 0.062, 0.062, 0.945, 0.945, -0.013, -0.013, -0.003, -0.013, -0.003, -0.013 ]

[ [ 0, 0.0017728, -0.0007071 ], [ 0, -0.0017728, 0.0007071 ], [ 0, -0.00030673, -0.00163887 ], [ 0, 0.00030673, 0.00163887 ], [ 0, 0.00152216, -0.00075215 ], [ 0, -0.00152216, 0.00075215 ], [ 0, 0.00102704, 0.001038 ], [ 0, -0.00161865, 0.00287314 ], [ 0, -0.00097161, 0.00134424 ], [ 0, -0.00102704, -0.001038 ], [ 0, 0.00097161, -0.00134424 ], [ 0, 0.00161865, -0.00287314 ] ]

2.022954

3.249759

pbe

true

05530067c013af9a48a67ee9ecc431ab_11_Ca2Pa2Mn2N6

[ "Ba", "Cl", "Hg", "S" ]

5

A2BCD

BaClHgS2

Ba1 Hg1 S2 Cl1

4

[ 1, 1, 1 ]

3

[ [ 5.02293495, 0, 0 ], [ 0, 5.02293495, 0 ], [ 0, 0, 5.57444162 ] ]

agm001767684

[ [ 0, 2.511467475, 0 ], [ 2.511467475, 0, 0 ], [ 0, 0, 2.78722081 ], [ 0, 0, 0 ], [ 2.511467475, 2.511467475, 2.78722081 ] ]

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

[ "S", "S", "Cl", "Hg", "Ba" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.83369803, 0, 0 ], [ 0, 0.83369803, 0 ], [ 0, 0, 1.049516 ] ]

-16.60051

[ 0, 0, 0, 0, 0 ]

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

0.000003

3.095741

pbe

true

d54122cf4e2e0a213260e6ae52abcc00_123_Ba1Hg1S2Cl1

[ "Cs", "Sr", "Tc", "Y" ]

5

A2BCD

CsSr2TcY

Cs1 Sr2 Y1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 6.31147644, 0, 0 ], [ 0, 5.27108906, 0 ], [ 0, 0, 6.31147644 ] ]

agm001528840

[ [ 3.15573822, 2.63554453, 3.15573822 ], [ 0, 2.63554453, 0 ], [ 0, 0, 0 ], [ 0, 0, 3.15573822 ], [ 3.15573822, 0, 0 ] ]

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

[ "Cs", "Y", "Tc", "Sr", "Sr" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 3.4453213, 0, 0 ], [ 0, 12.988844, 0 ], [ 0, 0, 3.4453213 ] ]

-18.705362

[ 0.01, 0.018, 0.907, 0.023, 0.023 ]

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

1.298134

4.68688

pbe

true

8551e7759b2223d17af241b6436f40dc_123_Cs1Sr2Y1Tc1

[ "Ga", "Tm", "Zn" ]

6

A3B2C

GaTm3Zn2

Tm3 Zn2 Ga1

3

[ 1, 1, 1 ]

3

[ [ 4.97169285, 0, 0 ], [ -2.48584642, 4.30561257, 0 ], [ 0, 0, 6.11268758 ] ]

agm005716598

[ [ 0, 0, 3.05634379 ], [ 2.4858489125130903, 1.43520275479581, 5.10041007362241 ], [ -0.000002482513090143224, 2.87040981520419, 1.0122775063775902 ], [ 2.4858489125130903, 1.43520275479581, 2.116007115020188 ], [ -0.000002482513090143224, 2.87040981520419, 3.996680464979812 ], [ 0, 0, 0 ] ]

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

[ "Tm", "Tm", "Tm", "Zn", "Zn", "Ga" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ [ 1.9560636, 0, 0 ], [ 0, 1.9560639, 0 ], [ 0, 0, 1.9650813 ] ]

-21.583669

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

[ [ 0, 0, 0 ], [ 0, 0, -0.00204607 ], [ 0, 0, 0.00204607 ], [ 0, 0, -0.00047716 ], [ 0, 0, 0.00047716 ], [ 0, 0, 0 ] ]

-0.000131

5.667365

pbe

true

ed26ed46eacb6a1517e7937e30a56e73_164_Tm3Zn2Ga1

[ "Hg", "Os", "Pb", "Ti" ]

5

A2BCD

HgOs2PbTi

Ti1 Hg1 Os2 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.9638638, 0, 0 ], [ 0, 5.19164296, 0 ], [ 0, 0, 4.9638638 ] ]

agm001592500

[ [ 0, 0, 0 ], [ 0, 0, 2.4819319 ], [ 2.4819319, 0, 0 ], [ 0, 2.59582148, 0 ], [ 2.4819319, 2.59582148, 2.4819319 ] ]

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

[ "Pb", "Os", "Os", "Hg", "Ti" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 7.839317, 0, 0 ], [ 0, 5.9825206, 0 ], [ 0, 0, 7.839317 ] ]

-22.362562

[ 0, 0, 0, 0, 0 ]

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

0.000024

6.787059

pbe

true

c829dd5c3fbb025eae3903e95cccdadb_123_Ti1Hg1Os2Pb1

[ "Be", "Tc" ]

16

AB

BeTc

Be8 Tc8

2

[ 1, 1, 1 ]

3

[ [ 6.85474, 0, 0 ], [ 0, 6.85474, 0 ], [ 0, 0, 4.21867 ] ]

agm004450108

[ [ 6.3108849284, 1.5453325856, 0 ], [ 6.3108849284, 5.3094074144, 2.109335 ], [ 0.5438550715999999, 1.5453325856, 2.109335 ], [ 0.5438550715999999, 5.3094074144, 0 ], [ 5.3094074144, 0.5438550715999999, 2.109335 ], [ 5.3094074144, 6.3108849284, 0 ], [ 1.5453325856, 0.5438550715999999, 0 ], [ 1.5453325856, 6.3108849284, 2.109335 ], [ 5.4573327036, 4.008857594199999, 0 ], [ 5.4573327036, 2.8458824058, 2.109335 ], [ 1.3974072964, 4.008857594199999, 2.109335 ], [ 1.3974072964, 2.8458824058, 0 ], [ 2.8458824058, 1.3974072964, 2.109335 ], [ 2.8458824058, 5.4573327036, 0 ], [ 4.008857594199999, 1.3974072964, 0 ], [ 4.008857594199999, 5.4573327036, 2.109335 ] ]

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

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

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.80887747, 0, 0 ], [ 0, 0.80887747, 0 ], [ 0, 0, 0.3094719 ] ]

-109.82884

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

[ [ 0.0009433, 0.01403259, 0 ], [ 0.0009433, -0.01403259, 0 ], [ -0.0009433, 0.01403259, 0 ], [ -0.0009433, -0.01403259, 0 ], [ -0.01403259, -0.0009433, 0 ], [ -0.01403259, 0.0009433, 0 ], [ 0.01403259, -0.0009433, 0 ], [ 0.01403259, 0.0009433, 0 ], [ -0.00212002, 0.00016398, 0 ], [ -0.00212002, -0.00016398, 0 ], [ 0.00212002, 0.00016398, 0 ], [ 0.00212002, -0.00016398, 0 ], [ -0.00016398, 0.00212002, 0 ], [ -0.00016398, -0.00212002, 0 ], [ 0.00016398, 0.00212002, 0 ], [ 0.00016398, -0.00212002, 0 ] ]

0.000124

12.324004

pbe

true

8b585b6d300200b023d1a2f9fa323eb7_124_Be8Tc8

[ "Os", "Tm", "U" ]

3

ABC

OsTmU

Tm1 U1 Os1

3

[ 1, 1, 1 ]

3

[ [ 3.48658616, 0, 0 ], [ 0, 3.48658616, 0 ], [ -1.74329308, -1.74329308, 5.32581333 ] ]

agm001842586

[ [ 1.7432930800000002, 1.7432930800000002, 2.041547112760631 ], [ 1.920659880362052e-19, 1.920659880362052e-19, 0.0497445877299324 ], [ -1.743293060974826e-8, -1.743293060974826e-8, 3.2345216827675696 ] ]

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

[ "Os", "Tm", "U" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.4355125, 0, 0 ], [ 0, 4.4355125, 0 ], [ 0, 0, 3.978091 ] ]

-27.065654

[ -0.102, 0.054, 0.799 ]

[ [ 0, 0, -0.00878567 ], [ 0, 0, -0.00097154 ], [ 0, 0, 0.00975721 ] ]

0.818209

4.22695

pbe

true

8832bc6f3fa20b61939c8e9ec1a5ee70_107_Tm1U1Os1

[ "S", "Te", "W" ]

5

A3BC

STeW3

Te1 W3 S1

3

[ 1, 1, 1 ]

3

[ [ 4.9103362, 0, 0 ], [ 0, 4.9103362, 0 ], [ 0, 0, 4.9103362 ] ]

agm002587107

[ [ 2.4551681, 2.4551681, 2.4551681 ], [ 0, 0, 0 ], [ 0, 2.4551681, 0 ], [ 0, 0, 2.4551681 ], [ 2.4551681, 0, 0 ] ]

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

[ "S", "Te", "W", "W", "W" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 2.5371962, 0, 0 ], [ 0, 2.5371962, 0 ], [ 0, 0, 2.5371962 ] ]

-31.959429

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

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

0

4.476366

pbe

true

ff2b76221584ebc4d441dc57af01cff0_221_Te1W3S1

[ "C", "Fe", "Ir" ]

8

A2BC

CFeIr2

Fe2 Ir4 C2

3

[ 1, 1, 1 ]

3

[ [ 5.24665628, 0, 0 ], [ 0, 5.24665628, 0 ], [ 2.62332814, 2.62332814, 4.48728352 ] ]

agm002805350

[ [ 2.62332814, 2.62332814, 0 ], [ 2.62332814, 5.24665628, 2.24364176 ], [ 3.549973946543806, 1.31166407, 1.12182088 ], [ 1.696682333456194, 3.93499221, 1.12182088 ], [ 3.93499221, 4.320010473456194, 3.36546264 ], [ 6.558320350000001, 6.173302086543806, 3.36546264 ], [ 0, 0, 0 ], [ 5.24665628, 2.62332814, 2.24364176 ] ]

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

[ "C", "C", "Ir", "Ir", "Ir", "Ir", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.88238204, 0, 0 ], [ 0, 0.88238204, 0 ], [ 0, 0, 0.9768222 ] ]

-65.232517

[ -0.023, -0.021, 0.196, 0.207, 0.225, 0.203, 2.836, 2.848 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00246897, 0, 0 ], [ -0.00246897, 0, 0 ], [ 0, -0.00246897, 0 ], [ 0, 0.00246897, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

6.666684

7.894782

pbe

true

86d50da66fa1fec32779ccd5b19c9bfd_122_Fe2Ir4C2

[ "Cd", "K", "Na" ]

16

A3B3C2

Cd3K3Na2

K6 Na4 Cd6

3

[ 1, 1, 1 ]

3

[ [ 4.93621055, 2e-8, 0 ], [ -2.46810574, 6.42404277, 0 ], [ 0, 9.3e-7, 19.80906022 ] ]

agm005574669

[ [ 2.4681051777393552, 1.6846423748543937, 0.7918982825190455 ], [ -3.677393551690708e-7, 4.739400954502027, 10.696428392519044 ], [ 2.4681051777393552, 1.6846427654979736, 9.112631827480955 ], [ -3.677393551690708e-7, 4.739401345145606, 19.017161937480953 ], [ 2.4681076910804056, 0.7187313993480132, 4.952265055 ], [ -0.0000028810804053646466, 5.705312320651987, 14.856795165 ], [ 2.4681075348141333, 2.877573109961944, 13.006178680513198 ], [ -0.0000027248141328164218, 3.546470436271778, 3.1016485705131993 ], [ 2.4681075348141333, 2.8775732837282217, 16.7074116494868 ], [ -0.0000027248141328164218, 3.546470610038056, 6.8028815394868 ], [ 2.468104893572285, 5.610451943175931, 2.1855835329043543 ], [ -8.357228436619995e-8, 0.8135915170425553, 12.090113642904354 ], [ 2.468104893572285, 5.610452202957444, 7.718946577095646 ], [ -8.357228436619995e-8, 0.813591776824068, 17.623476687095643 ], [ 2.4681074439526043, 4.473810337842585, 4.952265055 ], [ -0.000002633952604144201, 1.950233382157414, 14.856795165 ] ]

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

[ "K", "K", "K", "K", "K", "K", "Na", "Na", "Na", "Na", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.375, 0.375, 0.25 ]

[ [ 2.0960858, -1.4e-7, 0 ], [ -1.4e-7, 2.0904956, 1e-7 ], [ 0, 1e-7, 2.2121935 ] ]

-17.8401

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

[ [ 0, -0.00188994, 0.00053603 ], [ 0, 0.00188994, 0.00053603 ], [ 0, -0.00188994, -0.00053603 ], [ 0, 0.00188994, -0.00053603 ], [ 0, 0.00230074, 0 ], [ 0, -0.00230074, 0 ], [ 0, 0.00314389, 0.00155041 ], [ 0, -0.00314389, 0.00155041 ], [ 0, 0.00314389, -0.00155041 ], [ 0, -0.00314389, -0.00155041 ], [ 0, 0.00183548, 0.00447094 ], [ 0, -0.00183548, 0.00447094 ], [ 0, 0.00183548, -0.00447094 ], [ 0, -0.00183548, -0.00447094 ], [ 0, -0.00396844, 0 ], [ 0, 0.00396844, 0 ] ]

0

7.931129

pbe

true

6f1829e8b2714e5c6022e9598b09d809_63_K6Na4Cd6

[ "Cd", "Sr", "Tl" ]

20

A5B3C2

Cd3Sr2Tl5

Sr4 Tl10 Cd6

3

[ 1, 1, 1 ]

3

[ [ 5.00783567, 0, -0.85306418 ], [ 0, 8.07838188, -2e-8 ], [ -0.05076453, -0.00000101, 14.82754604 ] ]

agm005615618

[ [ 2.370598073280472, 5.926591600743105, 13.916380784896651 ], [ 0.8565846129462076, 5.962117797024435, 5.028502405493378 ], [ 4.100486527053793, 1.9229265523619146, 8.945979434985272 ], [ 2.5864730667195284, 1.887401602764631, 0.05810105575790348 ], [ 1.956617364301138, 3.2904880445236375, 11.486144743052876 ], [ 1.4566063830550813, 4.3984115049987835, 8.55089075675453 ], [ 3.500464756944919, 0.3592207544142238, 5.4235910914667915 ], [ 0.6022027227169695, 1.842261572035645, 3.535176452980098 ], [ 1.4359464673155622, 7.6947938663148925, 8.429593461763382 ], [ 4.708128233581765, 0.38348965517920225, 12.513085108682152 ], [ 3.521124672684438, 3.655603098716276, 5.544888370135944 ], [ 4.354868417283031, 5.881451997907426, 10.439305387897965 ], [ 0.24894290641823574, 4.422681400192148, 1.4613967394189988 ], [ 3.0004537756988623, 7.3296795856610535, 2.488337090654313 ], [ 3.8403202965683385, 6.088030410026856, 7.418697319698497 ], [ 3.025048796356396, 4.240698125408745, 2.6327199360428644 ], [ 0.23695145200344614, 7.551303152005273, 1.3910018350277629 ], [ 1.1167508434316618, 2.0488395604607206, 6.5557845201567 ], [ 4.7201196879965535, 3.512111397118184, 12.583479997582058 ], [ 1.9320223436436044, 0.20150660452360739, 11.341761912959374 ] ]

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

[ "Sr", "Sr", "Sr", "Sr", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd" ]

2023-11-16 06:57:59

[ 0.3, 0.2, 0.5 ]

[ [ 4.518043, -5e-8, -0.00397162 ], [ -5e-8, 4.434926, -3.2e-7 ], [ -0.00397162, -3.2e-7, 4.4954047 ] ]

-39.979917

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

[ [ -0.00085741, 0.00164689, -0.00503335 ], [ -0.00014545, 0.00175694, -0.00085383 ], [ 0.00014545, 0.00175694, 0.00085383 ], [ 0.00085741, 0.00164689, 0.00503335 ], [ 0.00013217, -0.00213432, 0.00077591 ], [ 0.00069262, -0.00057497, 0.00406598 ], [ -0.00069262, -0.00057497, -0.00406598 ], [ 0.00035087, 0.00061347, 0.00205975 ], [ 0.00035384, 0.00083172, 0.00207717 ], [ 0.00021723, 0.00182265, 0.00127523 ], [ -0.00035384, 0.00083172, -0.00207717 ], [ -0.00035087, 0.00061347, -0.00205975 ], [ -0.00021723, 0.00182265, -0.00127523 ], [ -0.00013217, -0.00213432, -0.00077591 ], [ 0.00126481, -0.00303905, 0.00742495 ], [ 0.0004292, -0.00141084, 0.00251961 ], [ -0.00051609, 0.00048751, -0.00302964 ], [ -0.00126481, -0.00303904, -0.00742495 ], [ 0.00051609, 0.00048751, 0.00302964 ], [ -0.0004292, -0.00141084, -0.00251961 ] ]

-0

9.331316

pbe

true

24e26e7397fedff36d89225543b4e0e9_36_Sr4Tl10Cd6

[ "Er", "O" ]

15

A3B2

Er2O3

Er6 O9

2

[ 1, 1, 1 ]

3

[ [ 18.12644619, 0, 0 ], [ -9.0632231, 15.69796288, 0 ], [ 0, 0, 6.63715202 ] ]

agm1000018141

[ [ 5.278434540967971, 9.827584705239476, 0.8141899249935917 ], [ 2.4451000698231913, 7.504937978418253, 3.0248059049813305 ], [ 5.873013970328594, 6.213601417781792, 5.239682073736147 ], [ 3.053152704297828, 7.264613626238355, 6.594972122454657 ], [ 5.777651461775016, 6.859840083581267, 2.1732652742521483 ], [ 4.763622986416491, 9.423468593267803, 4.384418664438948 ], [ 6.114534998183341, 9.025636061877734, 2.6611671643633232 ], [ 2.719557757264164, 8.631992531882196, 4.870541598694201 ], [ 4.760040204820396, 5.889575370546106, 0.4485348175919083 ], [ 1.6257831615440945, 6.698597829940832, 1.3019202447250493 ], [ 6.981739168947434, 5.906935904674726, 3.5175843097961597 ], [ 4.987125058319267, 10.941605240124154, 5.730069444535771 ], [ 5.661718155522704, 8.259632142979731, 6.025602841731595 ], [ 3.611474979979902, 8.622787874367878, 1.6006171740596848 ], [ 4.321223866177372, 6.663912082100071, 3.815222746126646 ] ]

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

[ "Er", "Er", "Er", "Er", "Er", "Er", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.6 ]

[ [ -0.17919606, 0.00528068, -0.01634224 ], [ 0.00528068, -0.17682658, 0.00124235 ], [ -0.01634224, 0.00124235, 0.09780292 ] ]

-114.812513

[ 0.001, 0.001, 0.001, 0, 0, 0, 0.003, 0.003, 0.003, 0.005, 0.005, 0.005, 0, 0, 0 ]

[ [ -0.00117102, -0.00002415, 0.00032015 ], [ 0.0003469, -0.00093587, 0.00348743 ], [ 0.00047074, 0.00041471, -0.00009325 ], [ 0.00145551, -0.0016321, -0.00176051 ], [ -0.00027333, 0.00344269, -0.0020006 ], [ -0.0018023, -0.00133783, -0.00237081 ], [ 0.00173223, -0.00067387, 0.00127602 ], [ 0.00272424, 0.00101492, 0.00154975 ], [ -0.00232382, -0.00081717, 0.00202528 ], [ -0.00305473, -0.00142533, -0.00211251 ], [ 0.00146579, -0.00140041, -0.00299506 ], [ 0.00056907, 0.0025388, -0.00355304 ], [ -0.00062074, -0.00026988, 0.00176306 ], [ 0.00166247, 0.00056196, 0.00461418 ], [ -0.00118103, 0.00054353, -0.00015009 ] ]

0.029139

0

pbe

true

7803485ebc8e5df3d058932fc31fcda6_144_Er6O9

[ "Be", "I", "Mn", "Si" ]

5

A2BCD

Be2IMnSi

Mn1 Be2 Si1 I1

4

[ 1, 1, 1 ]

3

[ [ 4.28216929, 0, 0 ], [ 0, 5.23147876, 0 ], [ 0, 0, 4.28216929 ] ]

agm001439047

[ [ 2.141084645, 2.61573938, 2.141084645 ], [ 0, 0, 2.141084645 ], [ 2.141084645, 0, 0 ], [ 0, 0, 0 ], [ 0, 2.61573938, 0 ] ]

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

[ "I", "Be", "Be", "Si", "Mn" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.7453427, 0, 0 ], [ 0, 1.4488281, 0 ], [ 0, 0, 2.7453427 ] ]

-20.413764

[ 0.071, -0.018, -0.024, 0.003, 3.997 ]

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

4.22495

2.174602

pbe

true

6e4cfccce44fd836e224572b41de6da2_123_Mn1Be2Si1I1

[ "Cd", "F", "Sb", "Tc" ]

5

A2BCD

CdFSbTc2

Cd1 Tc2 Sb1 F1

4

[ 1, 1, 1 ]

3

[ [ 5.08418677, 0, 0 ], [ 0, 5.6071585, 0 ], [ 0, 0, 5.08418677 ] ]

agm001585526

[ [ 0, 0, 0 ], [ 2.542093385, 2.80357925, 2.542093385 ], [ 0, 0, 2.542093385 ], [ 2.542093385, 0, 0 ], [ 0, 2.80357925, 0 ] ]

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

[ "Sb", "F", "Tc", "Tc", "Cd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.42746827, 0, 0 ], [ 0, 0.51482487, 0 ], [ 0, 0, 0.42746827 ] ]

-21.381433

[ -0.077, 0.139, 2.373, 2.557, 0.004 ]

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

5.892672

4.606435

pbe

true

a2c3a7233fbc04019d810bbcbd6e7cdf_123_Cd1Tc2Sb1F1

[ "Cd", "Pr", "Rh", "Sb" ]

10

A4B3C2D

CdPr2Rh3Sb4

Pr2 Cd1 Sb4 Rh3

4

[ 1, 1, 1 ]

3

[ [ 4.56262005, 0, 0 ], [ 0, 4.56262005, 0 ], [ 0, 0, 11.0195639 ] ]

agm004525236

[ [ 2.281310025, 0, 2.6525467752787497 ], [ 0, 2.281310025, 8.367017124721249 ], [ 2.281310025, 2.281310025, 5.50978195 ], [ 2.281310025, 2.281310025, 0 ], [ 0, 0, 0 ], [ 2.281310025, 0, 7.124875572958677 ], [ 0, 2.281310025, 3.8946883270413215 ], [ 0, 0, 5.50978195 ], [ 2.281310025, 0, 9.703860257662226 ], [ 0, 2.281310025, 1.3157036423377728 ] ]

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

[ "Pr", "Pr", "Cd", "Sb", "Sb", "Sb", "Sb", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.3, 0.4 ]

[ [ 3.875679, 0, 0 ], [ 0, 3.875679, 0 ], [ 0, 0, 3.854357 ] ]

-55.866653

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

[ [ 0, 0, -0.00545456 ], [ 0, 0, 0.00545456 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00133897 ], [ 0, 0, -0.00133897 ], [ 0, 0, 0 ], [ 0, 0, 0.00475694 ], [ 0, 0, -0.00475694 ] ]

-0

4.646

pbe

true

773cd491a8b363092ff86d17f6b0263f_115_Pr2Cd1Sb4Rh3

[ "I", "Ir", "Si", "Zn" ]

5

A2BCD

IIrSiZn2

Zn2 Si1 Ir1 I1

4

[ 1, 1, 1 ]

3

[ [ 5.00279832, 0, 0 ], [ 0, 5.33027095, 0 ], [ 0, 0, 5.00279832 ] ]

agm001465501

[ [ 0, 0, 0 ], [ 0, 0, 2.50139916 ], [ 2.50139916, 0, 0 ], [ 2.50139916, 2.665135475, 2.50139916 ], [ 0, 2.665135475, 0 ] ]

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

[ "I", "Zn", "Zn", "Ir", "Si" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -0.12178569, 0, 0 ], [ 0, 2.5120883, 0 ], [ 0, 0, -0.12178569 ] ]

-9.012309

[ -0.003, 0.005, -0.007, 0.425, -0.014 ]

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

0.359158

5.915608

pbe

true

ed243c5b0eea9f54ba901d327dfcdc82_123_Zn2Si1Ir1I1

[ "Li", "Ni" ]

16

A15B

Li15Ni

Li15 Ni1

2

[ 1, 1, 1 ]

3

[ [ 5.94017285, 0, 0 ], [ -2.97008643, 5.14434034, 0 ], [ 0, 0, 9.49802022 ] ]

agm005540253

[ [ 0, 0, 4.74901011 ], [ -1.4502594636652308, 2.5922525429324854, 0 ], [ 4.418981604167537, 2.5513000956746543, 4.74901011 ], [ 2.4739901951733727e-8, 5.104175542691626, 0 ], [ 2.970086424959431, 0.041740148650692, 4.74901011 ], [ 1.4502595180279214, 2.5922525429324854, 0 ], [ 1.5211912408730321, 2.5513000956746543, 4.74901011 ], [ 4.526044845831244, 0.8164471435862656, 2.1878369493488585 ], [ 4.526044845831244, 0.8164471435862656, 7.310183270651142 ], [ 2.9700864215870775, 3.511446052827469, 2.1878369493488585 ], [ 2.9700864215870775, 3.511446052827469, 7.310183270651142 ], [ 1.4141280025816767, 0.8164471435862656, 2.1878369493488585 ], [ 1.4141280025816767, 0.8164471435862656, 7.310183270651142 ], [ -0.00000297341976009878, 3.42956194144678, 2.460498990309454 ], [ -0.00000297341976009878, 3.42956194144678, 7.037521229690547 ], [ 0, 0, 0 ] ]

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Ni" ]

2023-11-16 06:57:59

[ 0.9375, 0.0625 ]

[ [ -0.40986487, 0, 0 ], [ 0, -0.4098648, 0 ], [ 0, 0, -0.5173628 ] ]

-33.753469

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

[ [ 0, 0, 0 ], [ -0.00039344, -0.00022715, 0 ], [ 0.00029011, 0.00016749, 0 ], [ 0, 0.0004543, 0 ], [ 0, -0.00033499, 0 ], [ 0.00039344, -0.00022715, 0 ], [ -0.00029011, 0.00016749, 0 ], [ 0.00034729, -0.00020051, -0.00415524 ], [ 0.00034729, -0.00020051, 0.00415524 ], [ 0, 0.00040101, -0.00415524 ], [ 0, 0.00040101, 0.00415524 ], [ -0.00034729, -0.00020051, -0.00415524 ], [ -0.00034729, -0.00020051, 0.00415524 ], [ 0, 0, -0.00083938 ], [ 0, 0, 0.00083938 ], [ 0, 0, 0 ] ]

-0.000154

9.316865

pbe

true

6818179e2e01c8c4db22cb316fe6567a_187_Li15Ni1

[ "As", "Hf", "Pb" ]

4

A2BC

AsHf2Pb

Hf2 As1 Pb1

3

[ 1, 1, 1 ]

3

[ [ 3.65092077, 0, 0 ], [ 1.82546038, 3.16179013, 0 ], [ 1.82546038, 1.05393004, 7.74760152 ] ]

agm005120884

[ [ 1.8254603989375797, 1.0539300512222762, 6.160174293615051 ], [ 1.8254603643997618, 1.0539300321150653, 1.5781108905091799 ], [ 5.476379302956261, 3.1617890622019043, 7.736953293946928 ], [ 3.650920764991414, 2.107860084991414, 3.893757496851307 ] ]

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

[ "Hf", "Hf", "As", "Pb" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.7130468, 0, 0 ], [ 0, 3.7130468, 0 ], [ 0, 0, 3.5496032 ] ]

-30.037932

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00633386 ], [ 0, 0, -0.00495159 ], [ 0, 0, 0.00196797 ], [ 0, 0, -0.00335025 ] ]

-0

1.295969

pbe

true

f16f259d7ca0dc8005c95d8965fc0ac8_160_Hf2As1Pb1

[ "Au", "Ru", "Sr" ]

4

A2BC

AuRu2Sr

Sr1 Ru2 Au1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.35964585, 3.35964585 ], [ 3.35964585, 0, 3.35964585 ], [ 3.35964585, 3.35964585, 0 ] ]

agm002742343

[ [ 1.679822925, 1.679822925, 1.679822925 ], [ 5.0394687750000005, 5.0394687750000005, 5.0394687750000005 ], [ 3.35964585, 3.35964585, 3.35964585 ], [ 0, 0, 0 ] ]

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

[ "Ru", "Ru", "Au", "Sr" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 6.461374, 0, 0 ], [ 0, 6.461374, 0 ], [ 0, 0, 6.461374 ] ]

-20.374211

[ 1.384, 1.384, 0.128, -0.003 ]

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

2.970929

4.006221

pbe

true

fc4e4a1911646106818a0e4e0a1c9636_225_Sr1Ru2Au1

[ "B", "Mo", "Pa" ]

12

A4BC

B4MoPa

Pa2 B8 Mo2

3

[ 1, 1, 1 ]

3

[ [ 3.7243868, 0, 0 ], [ 0, 5.80762206, -1.43912061 ], [ 0, 0.00570814, 5.98326928 ] ]

agm005826292

[ [ 0, 1.7550741882395329, 3.7453048687040873 ], [ 0, 4.0582560117604665, 0.7988438012959128 ], [ 1.8621934, 5.4393780455034415, 2.3570880179726297 ], [ 1.8621934, 0.373952154496559, 2.18706065202737 ], [ 1.8621934, 3.6006868329152333, 4.709326133760904 ], [ 1.8621934, 2.212643367084767, -0.1651774637609032 ], [ 1.8621934, 2.196884340165524, 1.7172547763598556 ], [ 1.8621934, 3.6164458598344758, 2.8268938936401447 ], [ 1.8621934, 0.5382963948031584, 5.30192899600218 ], [ 1.8621934, 5.275033805196842, -0.7577803260021797 ], [ 0, 4.763761801441376, 3.7237248030770096 ], [ 0, 1.049568398558624, 0.8204238669229904 ] ]

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

[ "Pa", "Pa", "B", "B", "B", "B", "B", "B", "B", "B", "Mo", "Mo" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.05308258, 0, 0 ], [ 0, 0.4468022, -0.00146039 ], [ 0, -0.00146039, 0.44752896 ] ]

-101.687722

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

[ [ 0, 0.00065266, -0.00083495 ], [ 0, -0.00065266, 0.00083495 ], [ 0, 0.00059173, -0.00057094 ], [ 0, -0.00059173, 0.00057094 ], [ 0, -0.00041118, 0.00071208 ], [ 0, 0.00041118, -0.00071208 ], [ 0, 0.00181012, 0.00141493 ], [ 0, -0.00181012, -0.00141493 ], [ 0, -0.00102399, 0.00130999 ], [ 0, 0.00102399, -0.00130999 ], [ 0, 0.00105212, 0.00082242 ], [ 0, -0.00105212, -0.00082242 ] ]

0.000216

5.638223

pbe

true

1adae2cc862badc36f05fc8c57c96714_65_Pa2B8Mo2

[ "Ge", "S", "Se" ]

16

A4B3C

Ge4SSe3

Ge8 Se6 S2

3

[ 1, 1, 1 ]

3

[ [ 5.73079695, 0, 0 ], [ 0, 5.69818293, 0 ], [ 0, 0, 11.26264675 ] ]

agm003555246

[ [ 0.4597263078760545, 4.509856282572419, 0 ], [ 3.46005920515431, 1.2969568068051012, 0 ], [ 0.482381924766459, 1.5089463063498914, 2.782325379384675 ], [ 3.347780399766459, 4.189236623650109, 2.848997995615325 ], [ 0.5946607301543101, 4.401226123194898, 5.631323375 ], [ 3.3251247828760544, 1.188326647427581, 5.631323375 ], [ 3.347780399766459, 4.189236623650109, 8.413648754384674 ], [ 0.482381924766459, 1.5089463063498914, 8.480321370615325 ], [ 3.1149656275133193, 4.355021096324919, 0 ], [ 0.23796171560987403, 4.234091694002141, 2.81504089041114 ], [ 3.1033601906098744, 1.4640912359978584, 2.8162824845888603 ], [ 0.24956715251331898, 1.34316183367508, 5.631323375 ], [ 3.1033601906098744, 1.4640912359978584, 8.446364265411141 ], [ 0.23796171560987403, 4.234091694002141, 8.44760585958886 ], [ 0.20824334994235053, 1.2787168662643418, 0 ], [ 3.0736418249423507, 4.419466063735658, 5.631323375 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Se", "Se", "Se", "Se", "Se", "Se", "S", "S" ]

2023-11-16 06:57:59

[ 0.5, 0.125, 0.375 ]

[ [ 1.4040811, 0, 0 ], [ 0, 1.6070203, 0 ], [ 0, 0, 1.4819251 ] ]

-69.614798

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

[ [ -0.01228028, 0.00162345, 0 ], [ 0.01334995, -0.00760757, 0 ], [ 0.00180476, -0.00137582, 0.00606004 ], [ 0.00180476, 0.00137582, -0.00606004 ], [ 0.01334995, 0.00760757, 0 ], [ -0.01228028, -0.00162345, 0 ], [ 0.00180476, 0.00137582, 0.00606004 ], [ 0.00180476, -0.00137582, -0.00606004 ], [ -0.00084323, -0.00213301, 0 ], [ -0.00095788, -0.00163119, 0.0000729 ], [ -0.00095788, 0.00163119, -0.0000729 ], [ -0.00084323, 0.00213301, 0 ], [ -0.00095788, 0.00163119, 0.0000729 ], [ -0.00095788, -0.00163119, -0.0000729 ], [ -0.00192019, -0.00488486, 0 ], [ -0.00192019, 0.00488486, 0 ] ]

0

-0.031087

pbe

true

95b259bdcb43cb0fdda4063990df85b3_31_Ge8Se6S2

[ "Ir", "Np", "Ti" ]

4

A2BC

Ir2NpTi

Np1 Ti1 Ir2

3

[ 1, 1, 1 ]

3

[ [ 3.01892068, 0, 0 ], [ 0, 3.01892068, 0 ], [ 0, 0, 7.46994214 ] ]

agm001116043

[ [ 1.50946034, 1.50946034, 3.73497107 ], [ 0, 0, 5.9012230662418546 ], [ 0, 0, 1.5687190737581451 ], [ 1.50946034, 1.50946034, 0 ] ]

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

[ "Np", "Ir", "Ir", "Ti" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 6.548772, 0, 0 ], [ 0, 6.548772, 0 ], [ 0, 0, 6.305136 ] ]

-40.838641

[ 3.342, -0.153, -0.153, -0.071 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00071496 ], [ 0, 0, 0.00071496 ], [ 0, 0, 0 ] ]

3.050106

5.373673

pbe

true

571ba04259e18d18a70af66976903564_123_Np1Ti1Ir2

[ "Mo", "N", "Th" ]

10

A3BC

MoN3Th

Th2 Mo2 N6

3

[ 1, 1, 1 ]

3

[ [ 4.14786015, -0.1295095, 0.04303704 ], [ -0.26160034, 6.13589721, -0.92170866 ], [ -1.96750735, -2.36485107, 5.67782629 ] ]

agm002223492

[ [ 2.080294732499378, -0.8072822697964214, 3.6461384310220906 ], [ -0.1615422724993784, 4.448818909796422, 1.1530162389779088 ], [ 1.91600559293516, 1.63777914376825, 0.8214010006965147 ], [ 0.0027468670648396814, 2.0037574962317506, 3.977753669303485 ], [ -0.029321341045523253, -0.6689845350253246, 3.8585391035035563 ], [ -0.13940024529189896, 2.56656747509198, 1.6728073785683748 ], [ 0.18779369042824845, 5.761577782819053, -0.5247154318530876 ], [ 1.730958769571751, -2.1200411428190526, 5.323870101853087 ], [ 1.948073801045523, 4.310521175025325, 0.9406155664964432 ], [ 2.058152705291899, 1.0749691649080202, 3.126347291431625 ] ]

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

[ "Mo", "Mo", "Th", "Th", "N", "N", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 1.6921088, -0.17176913, -0.2400495 ], [ -0.17176896, 0.9838009, 0.47147027 ], [ -0.24004962, 0.4714704, 0.46678948 ] ]

-94.928256

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

[ [ -0.00089981, 0.02201106, -0.02976081 ], [ 0.00089981, -0.02201106, 0.02976081 ], [ -0.00269615, 0.01103492, -0.02761127 ], [ 0.00269615, -0.01103492, 0.02761127 ], [ -0.00004109, -0.02367181, 0.03673562 ], [ 0.00969089, 0.01213584, 0.00493394 ], [ -0.0128085, 0.00356823, -0.01129724 ], [ 0.0128085, -0.00356823, 0.01129724 ], [ 0.00004109, 0.02367181, -0.03673562 ], [ -0.00969089, -0.01213584, -0.00493394 ] ]

0

4.27972

pbe

true

6af5e6c3a28ba2e9e6cce3ccd8ab3183_2_Th2Mo2N6

[ "Al", "Au", "Cd", "Na" ]

4

ABCD

AlAuCdNa

Na1 Al1 Cd1 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.78630946, 0, 0 ], [ 2.39315473, 4.14506558, 0 ], [ 2.39315473, 1.38168853, 3.90800531 ] ]

agm001326321

[ [ 4.78630946, 2.763377055, 1.954002655 ], [ 7.17946419, 4.145065582499999, 2.9310039825 ], [ 0, 0, 0 ], [ 2.39315473, 1.3816885275, 0.9770013275 ] ]

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

[ "Na", "Au", "Al", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.337071, 0, 0 ], [ 0, 4.337071, 0 ], [ 0, 0, 4.337071 ] ]

-9.773993

[ 0, 0, 0, 0 ]

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

-0.000002

1.44537

pbe

true

519eb62feb3419f488d7708e1313b437_216_Na1Al1Cd1Au1

[ "As", "F", "I", "N" ]

5

A2BCD

AsF2IN

As1 I1 N1 F2

4

[ 1, 1, 1 ]

3

[ [ 4.01330065, 0, 0 ], [ 0, 4.01330065, 0 ], [ 0, 0, 4.97512202 ] ]

agm001694468

[ [ 2.006650325, 2.006650325, 2.48756101 ], [ 0, 0, 0 ], [ 0, 0, 2.48756101 ], [ 0, 2.006650325, 0 ], [ 2.006650325, 0, 0 ] ]

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

[ "I", "As", "N", "F", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.1823803, 0, 0 ], [ 0, 1.1823803, 0 ], [ 0, 0, 1.5989453 ] ]

-18.946062

[ 0, 0, 0, 0, 0 ]

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

0

1.932843

pbe

true

46007b07700e3c571ee3fc458aff9c94_123_As1I1N1F2

[ "Au", "Er", "Ge", "Ni" ]

10

A4B3C2D

AuEr2Ge3Ni4

Er2 Ni4 Ge3 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.02496254, 0, 0 ], [ 0, 4.02496254, 0 ], [ 0, 0, 10.1338634 ] ]

agm004510046

[ [ 2.01248127, 0, 2.4928604727425396 ], [ 0, 2.01248127, 7.6410029272574596 ], [ 2.01248127, 2.01248127, 0 ], [ 0, 0, 0 ], [ 2.01248127, 0, 6.5835985301614155 ], [ 0, 2.01248127, 3.550264869838584 ], [ 0, 0, 5.0669317 ], [ 2.01248127, 0, 8.870537479875079 ], [ 0, 2.01248127, 1.2633259201249198 ], [ 2.01248127, 2.01248127, 5.0669317 ] ]

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

[ "Er", "Er", "Ni", "Ni", "Ni", "Ni", "Ge", "Ge", "Ge", "Au" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.3, 0.4 ]

[ [ -3.8550854, 0, 0 ], [ 0, -3.8550854, 0 ], [ 0, 0, -3.884238 ] ]

-55.248107

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

[ [ 0, 0, -0.00029612 ], [ 0, 0, 0.00029612 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00495416 ], [ 0, 0, 0.00495416 ], [ 0, 0, 0 ], [ 0, 0, -0.00146895 ], [ 0, 0, 0.00146895 ], [ 0, 0, 0 ] ]

-0

6.410821

pbe

true

ca2c314ea296fe9e66a1ac5081630e36_115_Er2Ni4Ge3Au1

[ "Co", "Cu", "Hg", "Se" ]

5

A2BCD

CoCuHg2Se

Co1 Cu1 Hg2 Se1

4

[ 1, 1, 1 ]

3

[ [ 4.99058654, 0, 0 ], [ 0, 4.55612949, 0 ], [ 0, 0, 4.99058654 ] ]

agm001533656

[ [ 0, 2.278064745, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.49529327 ], [ 2.49529327, 0, 0 ], [ 2.49529327, 2.278064745, 2.49529327 ] ]

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

[ "Cu", "Co", "Hg", "Hg", "Se" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.773616, 0, 0 ], [ 0, -0.8413176, 0 ], [ 0, 0, -0.773616 ] ]

-11.562035

[ 0.165, 1.403, 0, 0.026, 0.183 ]

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

1.841567

7.269177

pbe

true

960b434378b662f46bb658b7f0ae9bfc_123_Co1Cu1Hg2Se1

[ "Cu", "In", "Li", "Mn" ]

4

ABCD

CuInLiMn

Li1 Mn1 In1 Cu1

4

[ 1, 1, 1 ]

3

[ [ 4.41726669, 0, 0 ], [ 2.20863335, 3.82546517, 0 ], [ 2.20863335, 1.27515506, 3.60668315 ] ]

agm001342963

[ [ 6.6259000425, 3.8254651725, 2.7050123624999998 ], [ 0, 0, 0 ], [ 4.4172666949999995, 2.5503101150000003, 1.803341575 ], [ 2.2086333474999997, 1.2751550575000001, 0.9016707875 ] ]

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

[ "Mn", "Li", "Cu", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -1.2497579, 0, 0 ], [ 0, -1.2497579, 0 ], [ 0, 0, -1.2497579 ] ]

-17.96883

[ 3.777, 0.003, 0.083, -0.078 ]

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

3.936529

1.153849

pbe

true

218e585b813b50905fbb347036ecaeab_216_Li1Mn1In1Cu1

[ "Cu", "Eu", "Mg" ]

4

A2BC

Cu2EuMg

Eu1 Mg1 Cu2

3

[ 1, 1, 1 ]

3

[ [ 3.42307868, 0, 0 ], [ 0, 3.42307868, 0 ], [ 0, 0, 6.78023208 ] ]

agm001130329

[ [ 1.71153934, 1.71153934, 3.39011604 ], [ 1.71153934, 1.71153934, 0 ], [ 0, 0, 5.4711761980350815 ], [ 0, 0, 1.3090558819649183 ] ]

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

[ "Eu", "Mg", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -3.8453763, 0, 0 ], [ 0, -3.8453763, 0 ], [ 0, 0, -3.4718814 ] ]

-20.316875

[ 6.879, 0.003, -0.003, -0.003 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.03026113 ], [ 0, 0, 0.03026113 ] ]

7.206085

4.931588

pbe

true

e5de1433ec5cf0bce432609dc5b74d00_123_Eu1Mg1Cu2

[ "La", "P", "Sb" ]

4

A2BC

La2PSb

La2 Sb1 P1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.73112419, 3.73112419 ], [ 3.73112419, 0, 3.73112419 ], [ 3.73112419, 3.73112419, 0 ] ]

agm004380057

[ [ 0, 0, 0 ], [ 5.5966862850000005, 5.5966862850000005, 5.5966862850000005 ], [ 1.865562095, 1.865562095, 1.865562095 ], [ 3.73112419, 3.73112419, 3.73112419 ] ]

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

[ "La", "La", "Sb", "P" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.62858623, 0, 0 ], [ 0, 0.62858623, 0 ], [ 0, 0, 0.62858623 ] ]

-20.969397

[ 0, 0, 0, 0 ]

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

-0.000029

2.331721

pbe

true

f54961fdda94e3f93d6e461bb56ea725_216_La2Sb1P1