LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Be", "O", "Pm", "Pt" ]

20

A6B2CD

BeO6Pm2Pt

Pm4 Be2 Pt2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.39363873, 0, -0.03071215 ], [ 0, 5.5938505, 0 ], [ 0.00334672, 0, 7.53894827 ] ]

agm004934091

[ [ 0.070448317754731, 5.251205061165526, 1.8885659031212363 ], [ 2.768941042754731, 3.139570688834475, 5.642683963121237 ], [ 5.326537132245269, 0.342645438834475, 5.619670216878763 ], [ 2.628044407245269, 2.454279811165525, 1.8655521568787634 ], [ 2.696819365, 0, -0.015356075 ], [ 0.00167336, 2.79692525, 3.769474135 ], [ 2.698492725, 0, 3.7541180599999997 ], [ 0, 2.79692525, 0 ], [ 1.644477530225858, 3.99152692990212, 0.348363878985045 ], [ 4.342970255225858, 4.39924882009788, 4.102481938985044 ], [ 3.752507919774142, 1.60232357009788, 7.159872241014955 ], [ 1.0540151947741419, 1.1946016799021202, 3.405754181014955 ], [ 1.5669191650900536, 3.9028248509540853, 3.4265135288567015 ], [ 4.2654118900900535, 4.487950899045915, 7.180631588856701 ], [ 3.8300662849099463, 1.6910256490459152, 4.081722591143298 ], [ 1.1315735599099463, 1.1058996009540851, 0.3276045311432985 ], [ 4.926969462251474, 2.91002250254807, 1.9689224346010505 ], [ 2.2318234572514744, 5.48075324745193, 5.75375264460105 ], [ 0.470015987748526, 2.6838279974519303, 5.539313685398949 ], [ 3.165161992748526, 0.11309725254807, 1.7544834753989493 ] ]

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

[ "Pm", "Pm", "Pm", "Pm", "Be", "Be", "Pt", "Pt", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.2, 0.1 ]

[ [ 0.83419085, 0, 0.15003999 ], [ 0, 1.0098647, 0 ], [ 0.1500401, 0, 0.5107422 ] ]

-144.134231

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

[ [ -0.00213389, 0.00108194, 0.00110142 ], [ -0.00213389, -0.00108194, 0.00110142 ], [ 0.00213389, -0.00108194, -0.00110142 ], [ 0.00213389, 0.00108194, -0.00110142 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0005586, -0.00076539, 0.00200188 ], [ -0.0005586, 0.00076539, 0.00200188 ], [ 0.0005586, 0.00076539, -0.00200188 ], [ 0.0005586, -0.00076539, -0.00200188 ], [ 0.00322305, 0.00129785, 0.00209955 ], [ 0.00322305, -0.00129785, 0.00209955 ], [ -0.00322305, -0.00129785, -0.00209955 ], [ -0.00322305, 0.00129785, -0.00209955 ], [ -0.00010021, -0.00320183, -0.00447769 ], [ -0.00010021, 0.00320183, -0.00447769 ], [ 0.00010021, 0.00320183, 0.00447769 ], [ 0.00010021, -0.00320183, 0.00447769 ] ]

0

pbe

true

f3813dade6741a1a30ca8e16dc2f2be1_14_Pm4Be2Pt2O12

[ "Ga", "Lu", "Pb", "Sm" ]

4

ABCD

GaLuPbSm

Sm1 Lu1 Ga1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 5.28179656, 0, 0 ], [ 2.64089828, 4.57417, 0 ], [ 2.64089828, 1.52472333, 4.31256883 ] ]

agm001365145

[ [ 2.64089828, 1.5247233324999998, 1.0781422075 ], [ 0, 0, 0 ], [ 7.92269484, 4.5741699975, 3.2344266225 ], [ 5.28179656, 3.0494466649999996, 2.156284415 ] ]

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

[ "Pb", "Lu", "Ga", "Sm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.9502107, 0, 0 ], [ 0, 1.9502107, 0 ], [ 0, 0, 1.9502107 ] ]

-17.567942

[ 0, 0, 0, 0 ]

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

0.000029

3.330189

pbe

true

4357bbdcc107ba83f28a6cf0a1e00698_216_Sm1Lu1Ga1Pb1

[ "Dy", "Pd", "Zn" ]

7

A4B2C

DyPd4Zn2

Dy1 Zn2 Pd4

3

[ 1, 1, 1 ]

3

[ [ 5.40771007, 0.29337061, -0.0813569 ], [ 2.40940419, 4.78500866, -0.49587014 ], [ -1.80490527, -1.61384619, 4.84497517 ] ]

agm003443506

[ [ 0, 0, 0 ], [ 3.6452786517695444, 2.999915740686292, 2.001845158048639 ], [ 2.366930338230456, 0.46461733931370786, 2.265902971951361 ], [ 3.0795194183274974, 1.9258044661103495, 4.3558774582548345 ], [ 2.9326895716725034, 1.53872861388965, -0.0881293282548348 ], [ 4.972841219629336, 0.7909845706955021, 2.6093716176058726 ], [ 1.0393677703706643, 2.673548509304498, 1.6583765123941265 ] ]

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

[ "Dy", "Zn", "Zn", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ [ 5.5743327, -0.48753005, 2.4619746 ], [ -0.48752016, 9.465227, 0.49538848 ], [ 2.4619775, 0.49539596, 7.283514 ] ]

-32.406329

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

[ [ 0, 0, 0 ], [ -0.00660124, -0.02228117, -0.0011837 ], [ 0.00660124, 0.02228117, 0.0011837 ], [ -0.00432202, -0.00044065, 0.00386741 ], [ 0.00432202, 0.00044065, -0.00386741 ], [ 0.00498323, 0.00019831, -0.00299317 ], [ -0.00498323, -0.00019831, 0.00299317 ] ]

-0

1.897346

pbe

true

d9d0aa768e03c3d0ae230fbd95e302c2_71_Dy1Zn2Pd4

[ "F", "O", "Os" ]

6

ABC

FOOs

Os2 O2 F2

3

[ 1, 1, 1 ]

3

[ [ 3.23354266, 0, -0.01757117 ], [ 0, 4.42397789, 0 ], [ -2.01622622, 0, 5.48005581 ] ]

agm001007551

[ [ -0.7685763094225293, 1.1059944725, 4.765498864788633 ], [ 1.9858927494225291, 3.3179834175, 0.6969857752113674 ], [ 1.211331290509774, 1.1059944725, 1.8021870221684204 ], [ 0.005985149490225815, 3.3179834175, 3.6602976178315796 ], [ 2.8721524623920422, 1.1059944725, 0.452924926899026 ], [ -1.6548360223920422, 3.3179834175, 5.009559713100973 ] ]

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

[ "O", "O", "F", "F", "Os", "Os" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.9826835, 0, -0.28600615 ], [ 0, 2.458611, 0 ], [ -0.28600585, 0, 3.9690106 ] ]

-40.394544

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

[ [ -0.00494282, 0, -0.00399539 ], [ 0.00494282, 0, 0.00399539 ], [ 0.00421707, 0, -0.00174264 ], [ -0.00421707, 0, 0.00174264 ], [ 0.00177323, 0, 0.00357694 ], [ -0.00177323, 0, -0.00357694 ] ]

-0.000486

4.48509

pbe

true

08bf1362f3da218a7a66f1c39ab5ca5a_11_Os2O2F2

[ "Bi", "Li", "Tl" ]

4

A2BC

Bi2LiTl

Li1 Tl1 Bi2

3

[ 1, 1, 1 ]

3

[ [ 4.98610783, 0, 0 ], [ 2.49305392, 4.31809605, 0 ], [ 2.49305392, 1.43936535, 5.57260257 ] ]

agm001958425

[ [ 4.986107834999999, 2.8787307, 2.786301285 ], [ 2.4930563853509478, 1.4393667749716967, 0.9377077414126241 ], [ 7.479159284649051, 4.318094625028304, 4.634894828587376 ], [ 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": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}]

[ "Tl", "Bi", "Bi", "Li" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.5987871, 0, 0 ], [ 0, 1.5987871, 0 ], [ 0, 0, 1.7139304 ] ]

-12.257617

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00182774 ], [ 0, 0, 0.00182774 ], [ 0, 0, 0 ] ]

-0.000013

2.578926

pbe

true

b823d9853476ae49468252a82d7b4811_166_Li1Tl1Bi2

[ "Ca", "O", "Si", "Zn" ]

26

A8B2C2D

CaO8Si2Zn2

Ca2 Zn4 Si4 O16

4

[ 1, 1, 1 ]

3

[ [ 3.23824518, -4.02245847, 0 ], [ 3.23824518, 4.02245847, 0 ], [ 0, 0, 12.94433651 ] ]

agm005264707

[ [ 4.863951187215844, 1.075634517477323, 9.7082523825 ], [ 1.6125391727841563, 1.0756345174773227, 3.2360841275 ], [ 3.23824518, 3.908070772649408, 6.472168255 ], [ 3.23824518, 3.908070772649408, 0 ], [ 3.2382451800000003, -0.12955131994329033, 6.472168255 ], [ 3.2382451800000003, -0.12955131994329033, 0 ], [ 1.619294670348865, 1.807844483102319, 8.236995082029082 ], [ 4.857195689651134, 1.8078444831023186, 4.707341427970918 ], [ 1.619294670348865, 1.807844483102319, 11.179509682970917 ], [ 4.857195689651134, 1.8078444831023186, 1.764826827029082 ], [ 4.861762036326808, -1.0793801905800016, 7.037712012629964 ], [ 1.6147283236731917, -1.0793801905800022, 5.906624497370036 ], [ 4.861762036326808, -1.0793801905800016, 12.378792752370035 ], [ 1.6147283236731917, -1.0793801905800022, 0.5655437576299643 ], [ 3.029627030737372, 0.9781980634880811, 8.104309937293518 ], [ 3.4468633292626274, 0.9781980634880809, 4.840026572706482 ], [ 3.029627030737372, 0.9781980634880811, 11.312194827706481 ], [ 3.4468633292626274, 0.9781980634880809, 1.6321416822935175 ], [ 3.4424390444030006, -3.031819988303411, 8.104383331681529 ], [ 3.034051315596999, -3.031819988303411, 4.839953178318471 ], [ 3.4424390444030006, -3.031819988303411, 11.31212143331847 ], [ 3.034051315596999, -3.031819988303411, 1.632215076681529 ], [ 4.864713211071601, -1.3947666381376254, 9.7082523825 ], [ 1.6117771489283987, -1.3947666381376254, 3.2360841275 ], [ 1.6410542855130377, -0.3255725191412044, 9.7082523825 ], [ 4.835436074486962, -0.3255725191412046, 3.2360841275 ] ]

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

[ "Ca", "Ca", "Zn", "Zn", "Zn", "Zn", "Si", "Si", "Si", "Si", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.07692307692307693, 0.6153846153846154, 0.15384615384615385, 0.15384615384615385 ]

[ [ 0.6058639, 0, 0 ], [ 0, 0.44806117, 0 ], [ 0, 0, 0.75383645 ] ]

-163.754582

[ -0.005, -0.005, 0.004, 0.004, 0.004, 0.004, -0.004, -0.004, -0.004, -0.004, 0.01, 0.01, 0.01, 0.01, 0.121, 0.121, 0.121, 0.121, 0.105, 0.105, 0.105, 0.105, 0.001, 0.001, 1.204, 1.204 ]

[ [ -0.00159965, -0.00421709, 0 ], [ 0.00159965, -0.00421709, 0 ], [ 0, -0.00438598, 0 ], [ 0, -0.00438598, 0 ], [ 0, -0.00139034, 0 ], [ 0, -0.00139034, 0 ], [ -0.00113141, -0.00225114, -0.0029854 ], [ 0.00113141, -0.00225114, 0.0029854 ], [ -0.00113141, -0.00225114, 0.0029854 ], [ 0.00113141, -0.00225114, -0.0029854 ], [ 0.00013338, -0.00257572, -0.00417065 ], [ -0.00013338, -0.00257572, 0.00417065 ], [ 0.00013338, -0.00257572, 0.00417065 ], [ -0.00013338, -0.00257572, -0.00417065 ], [ -0.00185908, 0.00434909, -0.00145707 ], [ 0.00185908, 0.00434909, 0.00145707 ], [ -0.00185908, 0.00434909, 0.00145707 ], [ 0.00185908, 0.00434909, -0.00145707 ], [ 0.0043064, 0.00396249, -0.00088879 ], [ -0.0043064, 0.00396249, 0.00088879 ], [ 0.0043064, 0.00396249, 0.00088879 ], [ -0.0043064, 0.00396249, -0.00088879 ], [ -0.0016247, -0.0020392, 0 ], [ 0.0016247, -0.0020392, 0 ], [ -0.00159426, 0.00506317, 0 ], [ 0.00159426, 0.00506317, 0 ] ]

4.010518

-0.263965

pbe

true

644c3231442bf284aa9a92149a9ef15c_40_Ca2Zn4Si4O16

[ "Ac", "Bi", "Cd", "Pd" ]

4

ABCD

AcBiCdPd

Ac1 Cd1 Bi1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 5.33747429, 0, 0 ], [ 2.66873714, 4.62238832, 0 ], [ 2.66873714, 1.54079611, 4.35802951 ] ]

agm001329006

[ [ 5.337474285000001, 3.0815922149999997, 2.179014755 ], [ 0, 0, 0 ], [ 2.6687371425000004, 1.5407961074999998, 1.0895073775 ], [ 8.0062114275, 4.6223883225, 3.2685221325 ] ]

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

[ "Ac", "Bi", "Pd", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.141162, 0, 0 ], [ 0, 3.141162, 0 ], [ 0, 0, 3.141162 ] ]

-15.934059

[ 0, 0, 0, 0 ]

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

-0.000008

1.452685

pbe

true

a0c8f8062bcb8015a6fc8cae208715c8_216_Ac1Cd1Bi1Pd1

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

5

A2B2C

Cd2InTe2

Cd2 In1 Te2

3

[ 1, 1, 1 ]

3

[ [ 5.78068453, 0, 0 ], [ 0, 5.78068453, 0 ], [ 2.89034227, 2.89034227, 4.62947738 ] ]

agm002915902

[ [ 2.8903422665478593, 2.8903422665478593, 1.4331560159440746 ], [ 5.780684533452141, 5.780684533452141, 3.1963213640559256 ], [ 5.7806845325, 2.8903422675000003, 2.31473869 ], [ 2.8903422675000003, 5.7806845325, 2.31473869 ], [ 0, 0, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 2.742968, 0, 0 ], [ 0, 2.742968, 0 ], [ 0, 0, 3.9623137 ] ]

-11.259413

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.00496197 ], [ 0, 0, -0.00496197 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

3.433257

pbe

true

cbd63c42a785e4d4d966d5698a6016a0_139_Cd2In1Te2

[ "Cu", "O", "Pt" ]

12

A8B3C

CuO8Pt3

Cu1 Pt3 O8

3

[ 1, 1, 1 ]

3

[ [ 6.25229328, 7.2e-7, 5.9e-7 ], [ -3.12614663, 4.43135241, -3.1088943 ], [ 7.9e-7, -0.28668113, 6.020156 ] ]

agm006021686

[ [ 0, 0, 0 ], [ 3.12614664, 3.6e-7, 2.95e-7 ], [ 1.563073325, 2.215676565, -1.5544468550000001 ], [ -1.563073315, 2.215676205, -1.55444715 ], [ 6.334349949838676e-7, 2.1069223689424885, 3.1488344421213843 ], [ 3.126146806565005, 2.0377496310575114, -0.23757215212138436 ], [ 1.5672172570274665, -0.08064113309812562, 4.739175227361536 ], [ 4.685077357605886, -0.08064077405238482, 4.739175521579574 ], [ 3.126147249874705, 2.130792552555875, 3.1883713758725 ], [ 1.901252943879987e-7, 2.0138794474441246, -0.2771090858725 ], [ -1.5589267914592557, 4.225308342699975, -1.8279101226852745 ], [ 1.5589270568258837, 4.2253087017449955, -1.8279098284678268 ] ]

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

[ "Cu", "Pt", "Pt", "Pt", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.6666666666666666, 0.25 ]

[ [ 1.1881758, 2.2e-7, 1.7e-7 ], [ 2.2e-7, 1.0619867, -0.1751847 ], [ 1.7e-7, -0.17518412, 0.57777125 ] ]

-66.543439

[ 0.565, 0.087, 0.087, 0.087, 0.005, 0.005, 0.135, 0.135, 0.135, 0.135, 0.135, 0.135 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00065903, -0.00377378 ], [ 0, 0.00065903, 0.00377378 ], [ 0.00097544, 0.00225178, -0.00372496 ], [ -0.00097544, 0.00225178, -0.00372496 ], [ 0, 0.00048843, -0.00124421 ], [ 0, -0.00048843, 0.00124421 ], [ 0.00097544, -0.00225178, 0.00372496 ], [ -0.00097544, -0.00225178, 0.00372496 ] ]

1.791652

7.487108

pbe

true

b6efb4c4750cf8eae11eb0e709ba5b78_12_Cu1Pt3O8

[ "Al", "O", "W" ]

5

A3BC

AlOW3

Al1 W3 O1

3

[ 1, 1, 1 ]

3

[ [ 4.20105119, 0, 0 ], [ 0, 4.20105119, 0 ], [ 0, 0, 4.20105119 ] ]

agm002564000

[ [ 0, 0, 0 ], [ 2.100525595, 2.100525595, 2.100525595 ], [ 0, 2.100525595, 0 ], [ 0, 0, 2.100525595 ], [ 2.100525595, 0, 0 ] ]

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

[ "O", "Al", "W", "W", "W" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 1.5378478, 0, 0 ], [ 0, 1.5378478, 0 ], [ 0, 0, 1.5378478 ] ]

-27.440385

[ 0, 0, 0, 0, 0 ]

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

-0.000045

1.85728

pbe

true

7158eddf525cf3159482ed1f8c2095b3_221_Al1W3O1

[ "Ga", "In", "O", "Pa" ]

8

ABCD

GaInOPa

Pa2 In2 Ga2 O2

4

[ 1, 1, 1 ]

3

[ [ 4.13682789, 0, 0 ], [ 0, 4.13682789, 0 ], [ 0, 0, 8.72346483 ] ]

agm005202573

[ [ 2.068413945, 0, 5.577160295209192 ], [ 0, 2.068413945, 3.146304534790807 ], [ 2.068413945, 2.068413945, 0 ], [ 0, 0, 0 ], [ 0, 2.068413945, 6.780856859915002 ], [ 2.068413945, 0, 1.9426079700849976 ], [ 0, 0, 4.361732415 ], [ 2.068413945, 2.068413945, 4.361732415 ] ]

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

[ "Pa", "Pa", "In", "In", "Ga", "Ga", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.48511058, 0, 0 ], [ 0, 0.48511058, 0 ], [ 0, 0, 0.54980576 ] ]

-50.780307

[ 0.847, 0.847, -0.004, -0.004, 0, 0, -0.031, -0.031 ]

[ [ 0, 0, -0.0006966 ], [ 0, 0, 0.0006966 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00429812 ], [ 0, 0, 0.00429812 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

1.877721

7.814607

pbe

true

702a3b0fbc33d0bdd4946bcc1be28f11_129_Pa2In2Ga2O2

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

4

ABCD

AsAuNaRb

Rb1 Na1 As1 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.69913071, 0, 0 ], [ 0, 5.10308473, 0 ], [ 0, -2.55154236, 5.70249249 ] ]

agm005204530

[ [ 2.349565355, 2.0840340199369614e-9, 2.376837760830782 ], [ 0, 2.551542343916567, 5.054679477823993 ], [ 0, 2.5515423912562145, 0.844871079856843 ], [ 2.349565355, 2.551542365021284, 0.024273799782183 ] ]

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

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.35439, 0, 0 ], [ 0, 1.2226206, 0 ], [ 0, 0, 1.2630453 ] ]

-11.802556

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00271115 ], [ 0, 0, -0.0011881 ], [ 0, 0, 0.00260271 ], [ 0, 0, 0.00129654 ] ]

0

0.075928

pbe

true

b5133a738227e9c6cb747e04fc8b5571_38_Rb1Na1As1Au1

[ "As", "Er", "Pu", "Zr" ]

8

A4B2CD

As4ErPu2Zr

Er1 Pu2 Zr1 As4

4

[ 1, 1, 1 ]

3

[ [ 4.04878107, 0, 0 ], [ 0, 7.03414498, 0.13096387 ], [ 0, -2.44829847, 6.5508281 ] ]

agm004838904

[ [ 2.024390535, 3.51707249, 0.065481935 ], [ 2.024390535, -1.224149235, 3.27541405 ], [ 0, 2.292923255, 3.3408959850000004 ], [ 0, 0, 0 ], [ 2.024390535, 1.1013941891250993, 1.6020925328777367 ], [ 2.024390535, 3.4844523208749005, 5.079699437122264 ], [ 0, -0.12832909224343425, 4.98676820215308 ], [ 0, 4.714175602243434, 1.6950237678469207 ] ]

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

[ "Er", "Pu", "Pu", "Zr", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.125, 0.25, 0.125 ]

[ [ 2.2421522, 0, 0 ], [ 0, 2.163712, 0.0689924 ], [ 0, 0.06899251, 2.389918 ] ]

-69.950192

[ -0.038, 5.056, 5.147, 0.067, -0.069, -0.069, -0.077, -0.077 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00146736, 0.0009588 ], [ 0, -0.00146736, -0.0009588 ], [ 0, 0.00031999, 0.00120868 ], [ 0, -0.00031999, -0.00120868 ] ]

10.387831

20.642572

pbe

true

12580fbf80382b86bb23dced4efbf76a_10_Er1Pu2Zr1As4

[ "Be", "F", "Se" ]

5

A3BC

BeF3Se

Be1 Se1 F3

3

[ 1, 1, 1 ]

3

[ [ 3.83137072, 0, 0 ], [ 0, 3.83137072, 0 ], [ 0, 0, 3.83137072 ] ]

agm002418484

[ [ 0, 0, 0 ], [ 1.91568536, 1.91568536, 1.91568536 ], [ 0, 1.91568536, 0 ], [ 0, 0, 1.91568536 ], [ 1.91568536, 0, 0 ] ]

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

[ "Be", "Se", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 4.4600844, 0, 0 ], [ 0, 4.4600844, 0 ], [ 0, 0, 4.4600844 ] ]

-19.941171

[ -0.007, 1.692, 0.111, 0.22, 0.146 ]

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

2.985272

0.351163

pbe

true

f5f69752c290fef389275fff5f7ace33_221_Be1Se1F3

[ "P", "Pb", "Sc" ]

4

A2BC

P2PbSc

Sc1 P2 Pb1

3

[ 1, 1, 1 ]

3

[ [ 4.87837041, 0, 0 ], [ 2.4391852, 4.2247927, 0 ], [ 2.4391852, 1.40826423, 3.98317276 ] ]

agm004344405

[ [ 0, 0, 0 ], [ 7.317555607499999, 4.2247926975, 2.98737957 ], [ 4.878370405, 2.816528465, 1.99158638 ], [ 2.4391852025, 1.4082642325, 0.99579319 ] ]

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

[ "P", "P", "Pb", "Sc" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.5839772, 0, 0 ], [ 0, 3.5839772, 0 ], [ 0, 0, 3.5839772 ] ]

-19.887266

[ 0, 0, 0, 0 ]

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

0.000008

3.577371

pbe

true

84a967e456b5792d60e2d90af6f7aacc_216_Sc1P2Pb1

[ "Re", "Y" ]

8

A3B

ReY3

Y6 Re2

2

[ 1, 1, 1 ]

3

[ [ 4.90108382, 0, 0 ], [ 0, 5.75175066, 0 ], [ 0, 0, 7.07103131 ] ]

agm005497283

[ [ 2.45054191, 3.678464666567758, 0 ], [ 0, 4.667628543317011, 1.8266193548544594 ], [ 2.45054191, 1.0841221166829895, 1.7088963001455408 ], [ 0, 2.0732859934322416, 3.535515655 ], [ 0, 4.667628543317011, 5.244411955145541 ], [ 2.45054191, 1.0841221166829895, 5.36213500985446 ], [ 0, 1.6430693659233853, 0 ], [ 2.45054191, 4.108681294076614, 3.535515655 ] ]

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

[ "Y", "Y", "Y", "Y", "Y", "Y", "Re", "Re" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 4.7379885, 0, 0 ], [ 0, 4.8681226, 0 ], [ 0, 0, 4.975554 ] ]

-61.68657

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

[ [ 0, -0.00275262, 0 ], [ 0, -0.00234913, 0.00098104 ], [ 0, 0.00234913, -0.00098104 ], [ 0, 0.00275262, 0 ], [ 0, -0.00234913, -0.00098104 ], [ 0, 0.00234913, 0.00098104 ], [ 0, 0.00046707, 0 ], [ 0, -0.00046707, 0 ] ]

-0.000098

9.040531

pbe

true

7b1d1ed900f76d1ca38460cba42b2ba5_59_Y6Re2

[ "Rh", "Tc" ]

8

A3B

Rh3Tc

Tc2 Rh6

2

[ 1, 1, 1 ]

3

[ [ 4.89118607, 0, 0 ], [ 0, 4.89118607, 0 ], [ 0, 0, 4.89118607 ] ]

agm005488977

[ [ 0, 0, 0 ], [ 2.445593035, 2.445593035, 2.445593035 ], [ 0, 1.2227965175, 2.445593035 ], [ 0, 3.6683895525, 2.445593035 ], [ 1.2227965175, 2.445593035, 0 ], [ 2.445593035, 0, 1.2227965175 ], [ 2.445593035, 0, 3.6683895525 ], [ 3.6683895525, 2.445593035, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 13.635873, 0, 0 ], [ 0, 13.635873, 0 ], [ 0, 0, 13.635873 ] ]

-63.50782

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

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

-0.000053

11.637367

pbe

true

919810172610a37f6522e7aec0be4795_223_Tc2Rh6

[ "As", "Ba", "Cl" ]

4

A2BC

AsBaCl2

Ba1 As1 Cl2

3

[ 1, 1, 1 ]

3

[ [ 3.30603882, 0, 3.87813205 ], [ -1.65301941, 2.8631136, 3.87813205 ], [ -1.65301941, -2.8631136, 3.87813205 ] ]

agm002759384

[ [ 0, 0, 0 ], [ 0, 0, 5.817198075 ], [ -1.5938974807278328e-17, -1.8397272389870522e-16, 9.120203258328962 ], [ 6.308328804377794e-18, 4.1395484994609434e-17, 2.5141928916710383 ] ]

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

[ "As", "Ba", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.47292402, 0, 0 ], [ 0, 0.47292402, 0 ], [ 0, 0, 2.5779552 ] ]

-15.080151

[ 0.277, 0.008, 0.047, 0.047 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.01659609 ], [ 0, 0, 0.01659609 ] ]

0.741797

2.640777

pbe

true

e9dbd6b8e9ae229ce2389c872412c5b3_166_Ba1As1Cl2

[ "Au", "Ca", "Pd" ]

8

A6BC

AuCaPd6

Ca1 Pd6 Au1

3

[ 1, 1, 1 ]

3

[ [ 5.16503301, 0, 0 ], [ 0, 5.16503301, 0 ], [ 0, 0, 5.16503301 ] ]

agm003776491

[ [ 2.582516505, 2.582516505, 2.582516505 ], [ 2.582516505, 3.8922049381882626, 0 ], [ 3.8922049381882626, 0, 2.582516505 ], [ 0, 2.582516505, 1.2728280718117375 ], [ 1.2728280718117375, 0, 2.582516505 ], [ 2.582516505, 1.2728280718117375, 0 ], [ 0, 2.582516505, 3.8922049381882626 ], [ 0, 0, 0 ] ]

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

[ "Ca", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Au" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.75 ]

[ [ 7.666209, 0, 0 ], [ 0, 7.666209, 0 ], [ 0, 0, 7.666209 ] ]

-37.427404

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

[ [ 0, 0, 0 ], [ 0, -0.00622673, 0 ], [ -0.00622673, 0, 0 ], [ 0, 0, 0.00622673 ], [ 0.00622673, 0, 0 ], [ 0, 0.00622673, 0 ], [ 0, 0, -0.00622673 ], [ 0, 0, 0 ] ]

0

8.702517

pbe

true

647fc79bd987d1ccfb37b49801ee2e55_200_Ca1Pd6Au1

[ "Hf", "Li", "Pt", "Sn" ]

5

A2BCD

Hf2LiPtSn

Li1 Hf2 Sn1 Pt1

4

[ 1, 1, 1 ]

3

[ [ 5.32375722, 0, 0 ], [ 0, 4.95730608, 0 ], [ 0, 0, 5.32375722 ] ]

agm001447719

[ [ 0, 0, 2.66187861 ], [ 2.66187861, 0, 0 ], [ 0, 0, 0 ], [ 0, 2.47865304, 0 ], [ 2.66187861, 2.47865304, 2.66187861 ] ]

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

[ "Hf", "Hf", "Sn", "Pt", "Li" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ -3.7421248, 0, 0 ], [ 0, -5.856445, 0 ], [ 0, 0, -3.7421248 ] ]

-27.151162

[ 0, 0, 0, 0, 0 ]

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

0.000294

8.060638

pbe

true

9622a844c931496b66caa0334a3da289_123_Li1Hf2Sn1Pt1

[ "Ru", "Sb", "Ta" ]

12

ABC

RuSbTa

Ta4 Sb4 Ru4

3

[ 1, 1, 1 ]

3

[ [ 4.31116282, 0, 0 ], [ 0, 6.50054478, 0 ], [ 0, 0, 7.72702302 ] ]

agm002310835

[ [ 1.077790705, 4.990793969904926, 6.967979312971073 ], [ 1.077790705, 1.7405215799049258, 4.6225552170289275 ], [ 3.233372115, 1.5097508100950743, 0.7590437070289272 ], [ 3.233372115, 4.760023200095074, 3.1044678029710724 ], [ 1.077790705, 2.4032896283693064, 7.17341651495036 ], [ 1.077790705, 5.653562018369307, 4.41711801504964 ], [ 3.233372115, 0.8469827616306937, 3.3099050049503598 ], [ 3.233372115, 4.097255151630693, 0.5536065050496402 ], [ 3.233372115, 3.376703175567863, 5.561522268727403 ], [ 1.077790705, 6.374113994432137, 1.6980107587274034 ], [ 3.233372115, 0.1264307855678628, 6.029012261272596 ], [ 1.077790705, 3.1238416044321373, 2.1655007512725963 ] ]

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

[ "Sb", "Sb", "Sb", "Sb", "Ru", "Ru", "Ru", "Ru", "Ta", "Ta", "Ta", "Ta" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.64712, 0, 0 ], [ 0, 5.034573, 0 ], [ 0, 0, 4.7934823 ] ]

-101.554949

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

[ [ 0, -0.00090162, 0.00265215 ], [ 0, -0.00090162, -0.00265215 ], [ 0, 0.00090162, -0.00265215 ], [ 0, 0.00090162, 0.00265215 ], [ 0, 0.00799722, 0.00085623 ], [ 0, 0.00799722, -0.00085623 ], [ 0, -0.00799722, 0.00085623 ], [ 0, -0.00799722, -0.00085623 ], [ 0, -0.0024148, 0.00074519 ], [ 0, 0.0024148, 0.00074519 ], [ 0, -0.0024148, -0.00074519 ], [ 0, 0.0024148, -0.00074519 ] ]

0.000001

5.840116

pbe

true

616161cd6e0ba5156e24a7631d61d838_62_Ta4Sb4Ru4

[ "As", "Ga", "Se", "Sr" ]

20

A6B2CD

AsGa2Se6Sr

Sr2 Ga4 As2 Se12

4

[ 1, 1, 1 ]

3

[ [ 7.87544938, 0.22921701, 0.23787551 ], [ 2.78813613, 8.66310617, 0.81739355 ], [ 2.78813613, 0.4957661, 8.68744823 ] ]

agm004979415

[ [ 4.756998475, 7.246595530353343, 2.29703150212903 ], [ 8.694723165, 2.1414937496466577, 7.4456857878709695 ], [ 6.462244154061478, 7.193672435648916, 6.1866249711936945 ], [ 3.0517527959385213, 3.3577128368716473, 2.205764884289169 ], [ 6.9894774859385205, 2.194416844351083, 3.556092318806305 ], [ 10.399968844061478, 6.030376443128353, 7.536952405710831 ], [ 4.756998475, 2.2835398226763726, 7.07943549957931 ], [ 8.694723165, 7.104549457323628, 2.66328179042069 ], [ 6.249865367757273, 8.861786914004849, 8.050490060042758 ], [ 3.264131582242727, 1.5569507099506288, 0.4697191636105608 ], [ 7.201856272242727, 0.5263023659951507, 1.6922272299572403 ], [ 10.187590057757273, 7.831138570049372, 9.272998126389439 ], [ 6.863453000340613, 8.388471389129723, 4.131498433461012 ], [ 2.6505439496593866, 5.455708281766265, 1.0879524060011447 ], [ 6.588268639659386, 0.9996178908702761, 5.611218856538987 ], [ 10.801177690340612, 3.9323809982337354, 8.654764883998855 ], [ 4.102263977021875, 6.581897767831218, 5.612429906285638 ], [ 5.411732972978125, 3.9088402676123564, 2.8383996698279397 ], [ 9.349457662978123, 2.806191512168783, 4.130287383714361 ], [ 8.039988667021875, 5.479249012387644, 6.904317620172059 ] ]

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

[ "Sr", "Sr", "Ga", "Ga", "Ga", "Ga", "As", "As", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.6, 0.1 ]

[ [ 0.76542646, 0.01771254, 0.01838162 ], [ 0.01771253, 0.6602703, 0.021761 ], [ 0.01838161, 0.021761, 0.66188437 ] ]

-78.441764

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

[ [ 0, 0.0014709, -0.00141736 ], [ 0, -0.0014709, 0.00141736 ], [ 0.00053734, 0.00462555, 0.00719372 ], [ -0.00053734, -0.00701735, -0.00488898 ], [ -0.00053734, -0.00462555, -0.00719372 ], [ 0.00053734, 0.00701735, 0.00488898 ], [ 0, -0.00104819, 0.00101004 ], [ 0, 0.00104819, -0.00101004 ], [ 0.00060128, 0.00043743, 0.00018101 ], [ -0.00060128, -0.00016468, -0.00044384 ], [ -0.00060128, -0.00043743, -0.00018101 ], [ 0.00060128, 0.00016468, 0.00044384 ], [ 0.00374711, 0.00117805, -0.00069792 ], [ -0.00374711, 0.0007411, -0.00115137 ], [ -0.00374711, -0.00117805, 0.00069792 ], [ 0.00374711, -0.0007411, 0.00115137 ], [ 0.00267335, 0.00169336, -0.00056228 ], [ -0.00267335, 0.00062466, -0.00167136 ], [ -0.00267335, -0.00169336, 0.00056228 ], [ 0.00267335, -0.00062466, 0.00167136 ] ]

0.001583

11.803445

pbe

true

4ebf6a24b53340098c96416f67953737_15_Sr2Ga4As2Se12

[ "Ba", "N", "Pt" ]

8

A2BC

BaN2Pt

Ba2 Pt2 N4

3

[ 1, 1, 1 ]

3

[ [ 5.32632868, 0, 0 ], [ 0, 5.32632868, 0 ], [ 2.66316434, 2.66316434, 5.28368486 ] ]

agm002859295

[ [ 2.66316434, 2.66316434, 0 ], [ 2.66316434, 5.32632868, 2.64184243 ], [ 0, 0, 0 ], [ 5.32632868, 2.66316434, 2.64184243 ], [ 4.589388603019133, 1.33158217, 1.320921215 ], [ 0.7369400769808664, 3.9947465099999997, 1.320921215 ], [ 3.9947465099999997, 3.400104416980866, 3.962763645 ], [ 6.657910849999999, 7.252552943019133, 3.962763645 ] ]

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

[ "Ba", "Ba", "Pt", "Pt", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.75629765, 0, 0 ], [ 0, 0.75629765, 0 ], [ 0, 0, -0.7367785 ] ]

-46.743652

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.01274497, 0, 0 ], [ -0.01274497, 0, 0 ], [ 0, -0.01274497, 0 ], [ 0, 0.01274497, 0 ] ]

0

2.785268

pbe

true

592ddddfcf0ae12a7927708259d899b7_122_Ba2Pt2N4

[ "B", "N", "Se", "Zn" ]

5

A2BCD

BNSe2Zn

Zn1 B1 Se2 N1

4

[ 1, 1, 1 ]

3

[ [ 5.0748015, 0, 0 ], [ 0, 5.0748015, 0 ], [ 0, 0, 3.62263552 ] ]

agm001794186

[ [ 0, 0, 0 ], [ 2.53740075, 2.53740075, 1.81131776 ], [ 0, 2.53740075, 0 ], [ 2.53740075, 0, 0 ], [ 0, 0, 1.81131776 ] ]

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

[ "Zn", "B", "Se", "Se", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.19853853, 0, 0 ], [ 0, 0.19853853, 0 ], [ 0, 0, -0.04345919 ] ]

-14.640422

[ 0.002, -0.002, -0.026, -0.026, 0.171 ]

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

0.159257

5.351646

pbe

true

32322d0cab7b0cf5c88d21d6892b8011_123_Zn1B1Se2N1

[ "Bi", "Na", "Pb" ]

20

A3BC

BiNaPb3

Na4 Bi4 Pb12

3

[ 1, 1, 1 ]

3

[ [ 6.82401618, 0.00044549, 0.0001018 ], [ 0.00047331, 8.95174678, -2.55713534 ], [ 0.00017499, -0.02685485, 10.20006705 ] ]

agm005739076

[ [ 6.821970651652209, 6.3683759331598155, 1.2626712502546569 ], [ 0.0026938283477907, 2.5569614868401844, 6.380362259745343 ], [ 3.409716005583593, 2.5705846429473125, 1.2803260326749872 ], [ 3.414948474416407, 6.3547527770526875, 6.362707477325013 ], [ 1.6834085505891723, 7.746692142129437, 3.833629267510515 ], [ 5.1412559294108275, 1.1786452778705643, 3.809404242489485 ], [ 5.095123610527612, 1.1651968601401463, 8.909401545132745 ], [ 1.7295408694723882, 7.760140559859854, -1.2663680351327444 ], [ 1.7118798585631758, 0.8734662663043014, 3.8518582323032584 ], [ 5.112784621436824, 8.0518711536957, 3.791175277696741 ], [ 5.1241736876663, 8.065281513940235, -1.3088529873977102 ], [ 1.7004907923337003, 0.8600559060597665, 8.95188649739771 ], [ 3.4249297072062985, 6.143132514694131, 1.30246449010022 ], [ 3.399734772793702, 2.782204905305869, 6.34056901989978 ], [ 0.0126859893609186, 2.795420028678974, 1.2405029391162654 ], [ 6.811978490639082, 6.129917391321027, 6.402530570883734 ], [ 1.7176326462968243, 4.393645395000291, 3.8146028892426243 ], [ 5.107031833703176, 4.5316920249997095, 3.8284306207573757 ], [ 5.129568339922248, 4.5451120289179014, -1.2716204097387545 ], [ 1.6950961400777516, 4.380225391082099, 8.914653919738754 ] ]

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

[ "Na", "Na", "Na", "Na", "Bi", "Bi", "Bi", "Bi", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 4.294161, 0.00052287, 0.00013029 ], [ 0.00052287, 4.21722, -0.07511076 ], [ 0.00013029, -0.0750936, 4.077463 ] ]

-66.961099

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

[ [ -0.00016935, 0.0020662, -0.00250154 ], [ 0.00016935, -0.0020662, 0.00250154 ], [ -0.00016951, -0.00206622, 0.00250153 ], [ 0.00016951, 0.00206622, -0.00250153 ], [ 0.00076247, 0.00371121, -0.00188709 ], [ -0.00076247, -0.00371121, 0.00188709 ], [ 0.00076211, -0.00371111, 0.00188711 ], [ -0.00076211, 0.00371111, -0.00188711 ], [ -0.0010592, -0.00080368, -0.00272098 ], [ 0.0010592, 0.00080368, 0.00272098 ], [ -0.00105902, 0.00080354, 0.00272095 ], [ 0.00105902, -0.00080354, -0.00272095 ], [ -0.00000125, 0.00408821, 0.00048157 ], [ 0.00000125, -0.00408821, -0.00048157 ], [ -0.00000174, -0.00408821, -0.00048157 ], [ 0.00000174, 0.00408821, 0.00048157 ], [ 0.00124207, 0.00450625, 0.00122201 ], [ -0.00124207, -0.00450625, -0.00122201 ], [ 0.00124151, -0.00450609, -0.00122197 ], [ -0.00124151, 0.00450609, 0.00122197 ] ]

0

9.748112

pbe

true

a137237143be1e3495506359efc0b386_14_Na4Bi4Pb12

[ "N", "Pu", "Tc" ]

4

A2BC

N2PuTc

Pu1 Tc1 N2

3

[ 1, 1, 1 ]

3

[ [ 3.37882292, 0, 0 ], [ 1.68941146, 2.92614648, 0 ], [ 1.68941146, 0.97538216, 4.78252565 ] ]

agm001971969

[ [ 1.6894131494114601, 0.97538313538216, 1.060647878146192 ], [ 5.06823269058854, 2.92614550461784, 3.721877771853808 ], [ 0, 0, 0 ], [ 3.37882292, 1.95076432, 2.391262825 ] ]

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

[ "N", "N", "Tc", "Pu" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.16500667, 0, 0 ], [ 0, 0.16500667, 0 ], [ 0, 0, 1.2710205 ] ]

-44.125965

[ -0.132, -0.132, -1.051, 4.327 ]

[ [ 0, 0, 0.00421 ], [ 0, 0, -0.00421 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

2.995093

5.850617

pbe

true

4bc7dc95ea3e89eb76fa346e1f986c3d_166_Pu1Tc1N2

[ "Cd", "Ir", "N" ]

4

A2BC

CdIrN2

Cd1 Ir1 N2

3

[ 1, 1, 1 ]

3

[ [ 1.82654427, 0, 6.33778391 ], [ -0.91327214, 1.58183374, 6.33778391 ], [ -0.91327214, -1.58183374, 6.33778391 ] ]

agm002770717

[ [ -8.845056239724502e-9, 2.464554420314471e-17, 16.817416840488757 ], [ -1.1549435896820758e-9, -2.6931912121831658e-18, 2.1959348895112427 ], [ -4.999999969612645e-9, 0, 9.506675865 ], [ 0, 0, 0 ] ]

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

[ "N", "N", "Ir", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.34031782, 0, 0 ], [ 0, 0.34031782, 0 ], [ 0, 0, -0.7265506 ] ]

-23.757317

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00912792 ], [ 0, 0, -0.00912792 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

2.652221

pbe

true

08f2cd9e712ceaf89a278a2ee6ad4909_166_Cd1Ir1N2

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

4

A2BC

AsRu2W

As1 Ru2 W1

3

[ 1, 1, 1 ]

3

[ [ 3.47644071, 0, 0 ], [ 0, 4.14690599, 0 ], [ 0, 0, 4.14690599 ] ]

agm003796448

[ [ 0, 0, 0 ], [ 0, 2.073452995, 2.073452995 ], [ 1.738220355, 0, 2.073452995 ], [ 1.738220355, 2.073452995, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 8.252035, 0, 0 ], [ 0, 8.179123, 0 ], [ 0, 0, 8.179123 ] ]

-34.918531

[ 0, 0, 0, 0 ]

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

-0.000007

5.308328

pbe

true

9468e57878680022ae61be764b2f261d_123_As1Ru2W1

[ "Au", "I", "Mn" ]

4

A2BC

AuI2Mn

Mn1 Au1 I2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.54719351, 3.54719351 ], [ 3.54719351, 0, 3.54719351 ], [ 3.54719351, 3.54719351, 0 ] ]

agm002701676

[ [ 1.773596755, 1.773596755, 1.773596755 ], [ 5.320790265, 5.320790265, 5.320790265 ], [ 0, 0, 0 ], [ 3.54719351, 3.54719351, 3.54719351 ] ]

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

[ "I", "I", "Mn", "Au" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.0754123, 0, 0 ], [ 0, 4.0754123, 0 ], [ 0, 0, 4.0754123 ] ]

-11.326681

[ 0, 0, 0, 0 ]

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

-0.000027

0.861325

pbe

true

5376f0eff1719cb63010ceb067521958_225_Mn1Au1I2

[ "F", "Rb", "Sc", "Tc" ]

10

A6B2CD

F6Rb2ScTc

Rb2 Sc1 Tc1 F6

4

[ 1, 1, 1 ]

3

[ [ 6.09910671, 0, 0 ], [ 0, 6.09910671, 0 ], [ 3.04955336, 3.04955336, 4.31280044 ] ]

agm004485391

[ [ 3.049553355, 3.049553355, 0 ], [ 0, 0, 0 ], [ 6.099106712499999, 3.0495533575, 2.15640022 ], [ 3.0495533575, 6.099106712499999, 2.15640022 ], [ 3.0495533878759695, 3.0495533878759695, 2.053269215022381 ], [ 6.09910668212403, 6.09910668212403, 2.259531224977619 ], [ 1.5976144665003027, 1.5976144665003027, 0 ], [ 4.501492243499698, 4.501492243499698, 0 ], [ 4.501492243499698, 1.5976144665003027, 0 ], [ 1.5976144665003027, 4.501492243499698, 0 ] ]

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

[ "Sc", "Tc", "Rb", "Rb", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 2.1516817, 0, 0 ], [ 0, 2.1516817, 0 ], [ 0, 0, 2.1332023 ] ]

-55.088761

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00101992 ], [ 0, 0, 0.00101992 ], [ 0.00189081, 0.00189081, 0 ], [ -0.00189081, -0.00189081, 0 ], [ -0.00189081, 0.00189081, 0 ], [ 0.00189081, -0.00189081, 0 ] ]

0.000004

0

pbe

true

47cf389ff343433b1127e03f010643ae_225_Rb2Sc1Tc1F6

[ "Bi", "Cd", "Er", "Nd" ]

4

ABCD

BiCdErNd

Nd1 Er1 Cd1 Bi1

4

[ 1, 1, 1 ]

3

[ [ 5.44711463, 0, 0 ], [ 2.72355732, 4.71733965, 0 ], [ 2.72355732, 1.57244655, 4.44755047 ] ]

agm001331417

[ [ 5.447114634999999, 3.1448931, 2.223775235 ], [ 2.7235573174999996, 1.57244655, 1.1118876175 ], [ 0, 0, 0 ], [ 8.1706719525, 4.71733965, 3.3356628525000005 ] ]

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

[ "Cd", "Nd", "Bi", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.681295, 0, 0 ], [ 0, 1.681295, 0 ], [ 0, 0, 1.681295 ] ]

-15.824177

[ 0, 0, 0, 0 ]

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

0.000176

4.013147

pbe

true

4e60179426186088af8f75ade538eb60_216_Nd1Er1Cd1Bi1

[ "In", "Pu", "Ru", "Sc" ]

4

ABCD

InPuRuSc

Pu1 Sc1 In1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 4.93318134, 0, 0 ], [ 2.46659067, 4.27226036, 0 ], [ 2.46659067, 1.42408679, 4.02792569 ] ]

agm001312555

[ [ 0, 0, 0 ], [ 7.3997720099999995, 4.2722603625, 3.0209442675 ], [ 2.46659067, 1.4240867874999998, 1.0069814225 ], [ 4.93318134, 2.8481735749999997, 2.013962845 ] ]

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

[ "Sc", "Ru", "In", "Pu" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 6.705003, 0, 0 ], [ 0, 6.705003, 0 ], [ 0, 0, 6.705003 ] ]

-33.187896

[ 0.083, -0.398, 0.014, 5.147 ]

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

5.144857

7.47433

pbe

true

3b14ba8a6d971ddebfcb1d66894b3aee_216_Pu1Sc1In1Ru1

[ "Co", "P" ]

12

A2B

CoP2

Co4 P8

2

[ 1, 1, 1 ]

3

[ [ 3.27956774, 0, 0 ], [ 0, 6.5036374, 0 ], [ 0, 0, 7.30433871 ] ]

agm005509429

[ [ 0.819891935, 6.320937673413818, 6.289459207911793 ], [ 2.459675805, 3.4345184265861817, 2.6372898529117927 ], [ 0.819891935, 3.069118973413818, 4.667048857088207 ], [ 2.459675805, 0.182699726586182, 1.014879502088207 ], [ 0.819891935, 0.5514648771494199, 2.6356098550084925 ], [ 2.459675805, 2.700353757814206, 6.287779210008493 ], [ 0.819891935, 3.803283642185794, 1.016559499991507 ], [ 2.459675805, 5.952172457814205, 4.668728854991507 ], [ 0.819891935, 4.825064651044378, 3.310091834099409 ], [ 2.459675805, 4.930391448955622, 6.962261189099408 ], [ 0.819891935, 1.573245951044378, 0.342077520900591 ], [ 2.459675805, 1.6785727489556221, 3.994246875900591 ] ]

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

[ "P", "P", "P", "P", "P", "P", "P", "P", "Co", "Co", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ 2.5095012, 0, 0 ], [ 0, 2.326886, 0 ], [ 0, 0, 1.7891015 ] ]

-73.419066

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

[ [ 0, 0.00121789, -0.0055911 ], [ 0, -0.00121789, -0.0055911 ], [ 0, 0.00121789, 0.0055911 ], [ 0, -0.00121789, 0.0055911 ], [ 0, -0.00405108, -0.00236356 ], [ 0, 0.00405108, -0.00236356 ], [ 0, -0.00405108, 0.00236356 ], [ 0, 0.00405108, 0.00236356 ], [ 0, 0.00502396, 0.00543089 ], [ 0, -0.00502396, 0.00543089 ], [ 0, 0.00502396, -0.00543089 ], [ 0, -0.00502396, -0.00543089 ] ]

0

4.362038

pbe

true

c02f27e9f0d77b224b6f38a6d876f2f6_62_Co4P8

[ "Hf", "Hg", "Te" ]

4

A2BC

HfHgTe2

Hf1 Hg1 Te2

3

[ 1, 1, 1 ]

3

[ [ 1.89271843, 0, 12.9406538 ], [ -0.94635921, 1.63914224, 12.9406538 ], [ -0.94635921, -1.63914224, 12.9406538 ] ]

agm002785619

[ [ 9.257451465927568e-9, -8.599053313241711e-17, 35.939242479537214 ], [ 7.425485017977138e-10, -6.146074100200849e-18, 2.8827189204627897 ], [ 0, 0, 0 ], [ 4.999999969612645e-9, 0, 19.4109807 ] ]

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

[ "Te", "Te", "Hf", "Hg" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.8215127, 0, 0 ], [ 0, 2.8215127, 0 ], [ 0, 0, 2.5948794 ] ]

-15.767476

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.01280446 ], [ 0, 0, 0.01280446 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000037

4.048872

pbe

true

03f44b9986a1d9f8492d1dd96b5e2c4e_166_Hf1Hg1Te2

[ "Co", "Pb", "Pd", "Sb" ]

5

A2BCD

Co2PbPdSb

Co2 Sb1 Pd1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 4.61964508, 0, 0 ], [ 0, 4.61964508, 0 ], [ 0, 0, 5.81774452 ] ]

agm001422096

[ [ 0, 0, 2.90887226 ], [ 0, 0, 0 ], [ 0, 2.30982254, 0 ], [ 2.30982254, 0, 0 ], [ 2.30982254, 2.30982254, 2.90887226 ] ]

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

[ "Pb", "Sb", "Co", "Co", "Pd" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 20.087545, 0, 0 ], [ 0, 20.087545, 0 ], [ 0, 0, 8.304048 ] ]

-21.730795

[ 0.009, -0.02, 1.521, 1.521, 0.042 ]

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

2.990697

4.146927

pbe

true

4a96c67eef51b1fd86ecf7caad75e067_123_Co2Sb1Pd1Pb1

[ "Ag", "Hg", "P" ]

4

A2BC

AgHgP2

Ag1 Hg1 P2

3

[ 1, 1, 1 ]

3

[ [ 8.10626226, 0.02091977, 0.01244383 ], [ 7.41043943, 3.28592647, 0.01244383 ], [ 7.41043943, 1.57927789, 2.88155323 ] ]

agm004437408

[ [ 11.693267957482009, 2.4920140904863355, 1.4823388555717363 ], [ 17.166887667414116, 3.6585260948902616, 2.176221797975705 ], [ 22.476437087148927, 4.790072213240047, 2.849305784340291 ], [ 5.981260317226354, 1.2746979752445973, 0.7582358161766769 ] ]

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

[ "Ag", "Hg", "P", "P" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.8988056, 0.07173953, 0.04267323 ], [ 0.07173953, 4.5774713, 0.00909432 ], [ 0.04267323, 0.00909432, 4.567592 ] ]

-13.376389

[ 0, 0, 0, 0 ]

[ [ 0.00160567, 0.00034219, 0.00020355 ], [ -0.00321367, -0.00068488, -0.00040739 ], [ -0.01071016, -0.0022825, -0.00135771 ], [ 0.01231816, 0.00262519, 0.00156156 ] ]

0.000001

1.557799

pbe

true

c5984395d9969f75800f56408343badf_160_Ag1Hg1P2

[ "In", "Mn", "P" ]

4

A2BC

InMnP2

Mn1 In1 P2

3

[ 1, 1, 1 ]

3

[ [ 4.96526581, -0.0802628, 0.08257132 ], [ 0.75761629, 4.90778199, -0.0825713 ], [ -2.1137451, -3.30013084, 3.05095769 ] ]

agm004266424

[ [ 2.85648088, -0.48331702249999986, 1.56676451 ], [ 0.7526561199999999, 2.0107053725000004, 1.4841932 ], [ -1.876474007532253, -3.0999815564562567, 3.0509576908292018 ], [ 2.624169957532253, 2.213610311456257, 9.170798600429851e-9 ] ]

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

[ "In", "Mn", "P", "P" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 2.8009236, -0.23722056, -0.03532892 ], [ -0.23722056, 2.8820348, 0.04188174 ], [ -0.03532892, 0.04188174, 3.1206496 ] ]

-21.498592

[ 0.004, 3.362, -0.061, -0.061 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00192612, 0.00162477, 0 ], [ -0.00192612, -0.00162477, 0 ] ]

3.396295

2.516112

pbe

true

f541c9d716ee3ea207d4d3a081e1a1d2_71_Mn1In1P2

[ "Ir", "Pd", "Tc" ]

8

A2BC

Ir2PdTc

Tc2 Ir4 Pd2

3

[ 1, 1, 1 ]

3

[ [ 7.04947096, 0, 0 ], [ 0, 7.04947096, 0 ], [ 3.52473548, 3.52473548, 2.67873176 ] ]

agm002896421

[ [ 5.027492916913757, 1.76236774, 0.66968294 ], [ 2.0219780430862433, 5.28710322, 0.66968294 ], [ 5.28710322, 5.546713523086243, 2.00904882 ], [ 8.8118387, 8.552228396913756, 2.00904882 ], [ 3.52473548, 3.52473548, 0 ], [ 3.52473548, 7.04947096, 1.33936588 ], [ 0, 0, 0 ], [ 7.04947096, 3.52473548, 1.33936588 ] ]

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

[ "Ir", "Ir", "Ir", "Ir", "Tc", "Tc", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.3987184, 0, 0 ], [ 0, 4.3987184, 0 ], [ 0, 0, 8.786106 ] ]

-62.425019

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

[ [ -0.01783998, 0, 0 ], [ 0.01783998, 0, 0 ], [ 0, 0.01783998, 0 ], [ 0, -0.01783998, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

5.799388

pbe

true

ead97604af41a4f6122c483784bd06c2_122_Tc2Ir4Pd2

[ "Li", "Sr", "Tc" ]

4

A2BC

Li2SrTc

Sr1 Li2 Tc1

3

[ 1, 1, 1 ]

3

[ [ 5.69350734, 0.00960065, -0.00105356 ], [ 2.37355514, 5.17516705, 0.00105355 ], [ -3.43100117, -3.52986856, 2.86083519 ] ]

agm004158429

[ [ 0.0584899944993656, 0.037592002665818997, -7.250469999927038e-11 ], [ 3.322430370571345, -0.35184621167710595, 1.4298908122837979 ], [ 0.5618400488627544, -0.9636365227357695, 2.8608351850504397 ], [ 1.2958310467371592, 1.9953052135947325, 1.4309443677382672 ] ]

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

[ "Li", "Li", "Sr", "Tc" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.0452607, -0.09016639, -0.0073232 ], [ -0.09016639, 1.1276014, 0.01139487 ], [ -0.0073232, 0.01139487, 1.1961166 ] ]

-13.13181

[ -0.031, -0.022, -0.034, 1.68 ]

[ [ 0.00486221, 0.00312498, 0 ], [ -0.00171638, -0.00110313, 0 ], [ -0.00260051, -0.00167137, 0 ], [ -0.00054532, -0.00035048, 0 ] ]

1.658607

3.252003

pbe

true

440587e9adb6cc1db4b97d3a4221b3f7_44_Sr1Li2Tc1

[ "Pm", "Tb", "Tm" ]

30

A12B2C

PmTb12Tm2

Tb24 Pm2 Tm4

3

[ 1, 1, 1 ]

3

[ [ 6.43942535, -1.44314651, 0.38842643 ], [ -1.44314651, 6.43942535, 0.38842643 ], [ 1.84780411, 1.84780411, 24.86404036 ] ]

agm005809189

[ [ 3.581408775777211, 3.3929906358732898, 20.152549383332325 ], [ 5.8911300558732895, 6.079548195777211, 20.540975813332324 ], [ 4.488495495889268, 4.497653073747623, 23.445731974924428 ], [ 1.402609889297892, 5.343895819297892, 21.548969022228118 ], [ -0.7152616885295143, 6.937806096389278, 8.579818676259807 ], [ 1.5001871307021077, 5.441473060702108, 4.091924197771883 ], [ 5.847195690858137, 1.9059097608581375, 15.080775422527564 ], [ 2.996518318585169, 3.2260223936663754, 8.579793812219448 ], [ 1.9995136537476224, 1.9903560758892673, 23.05730554492443 ], [ 4.853726874110732, 4.844569296252377, 2.5835876750755733 ], [ 2.6288342840408347, 2.7690014674238874, 14.065950215001214 ], [ 4.938173189141863, 0.9968872591418624, 10.560117797472438 ], [ -0.09372314638927888, 7.559344638529514, 17.061074543740194 ], [ 1.717109245959165, 1.5769420625761124, 11.186516574998786 ], [ 2.346429876252377, 2.3555874541107324, 2.1951612450755733 ], [ 4.0750814825761115, 4.215248665959164, 11.574943004998786 ], [ 5.267140887423888, 5.126973704040835, 14.454376645001215 ], [ 0.7645347542227883, 0.9529528941267102, 5.099917406667677 ], [ 2.0405033450443364, 5.981789275044336, 14.552203030627082 ], [ 3.6180587085295137, 3.847562783610721, 17.061074543740194 ], [ 5.324903590728745, 1.3836176607287454, 21.866547943736702 ], [ 3.45109231412671, 3.262674174222788, 5.488343836667677 ], [ 0.8622936749556633, 4.803579604955663, 11.088690189372919 ], [ 5.460465289271255, 1.5191793592712544, 3.774345276263301 ], [ 1.7681211334065765, 5.7094070634065766, 0.714149295392919 ], [ 1.1346758865934232, 5.0759618165934235, 24.92674392460708 ], [ 3.9977101071038224, 0.05642417710382278, 6.979111936413995 ], [ -0.04140302581617636, 3.899882904183823, 6.941211908458304 ], [ 6.787658772896177, 2.846372842896177, 18.661781283586006 ], [ 2.944200045816176, 6.885485975816176, 18.6996813115417 ] ]

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

[ "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Pm", "Pm", "Tm", "Tm", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.06666666666666667, 0.8, 0.13333333333333333 ]

[ [ 0.97764003, -0.01361574, -0.00798605 ], [ -0.01361574, 0.97764003, -0.00798605 ], [ -0.00798668, -0.00798668, 0.98254323 ] ]

-135.159138

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

[ [ -0.0003333, 0.00031976, 0.00087874 ], [ 0.00031976, -0.0003333, 0.00087874 ], [ 0.00066984, -0.00354311, -0.00144475 ], [ -0.00191798, -0.00191798, 0.0027462 ], [ 0.00085329, -0.00223744, 0.00106909 ], [ 0.00191798, 0.00191798, -0.0027462 ], [ -0.00016609, -0.00016609, 0.00327775 ], [ -0.00223744, 0.00085329, 0.00106909 ], [ -0.00354311, 0.00066984, -0.00144475 ], [ -0.00066984, 0.00354311, 0.00144475 ], [ -0.00167302, -0.00225812, 0.00280928 ], [ 0.00016609, 0.00016609, -0.00327775 ], [ 0.00223744, -0.00085329, -0.00106909 ], [ 0.00167302, 0.00225812, -0.00280928 ], [ 0.00354311, -0.00066984, 0.00144475 ], [ 0.00225812, 0.00167302, -0.00280928 ], [ -0.00225812, -0.00167302, 0.00280928 ], [ 0.0003333, -0.00031976, -0.00087874 ], [ 0.00151608, 0.00151608, -0.00002841 ], [ -0.00085329, 0.00223744, -0.00106909 ], [ -0.00341169, -0.00341169, 0.0014054 ], [ -0.00031976, 0.0003333, -0.00087874 ], [ -0.00151608, -0.00151608, 0.00002841 ], [ 0.00341169, 0.00341169, -0.0014054 ], [ -0.0007263, -0.0007263, -0.00240825 ], [ 0.0007263, 0.0007263, 0.00240825 ], [ -0.00162873, -0.00162873, 0.00096832 ], [ 0.00080832, 0.00080832, 0.00041857 ], [ 0.00162873, 0.00162873, -0.00096832 ], [ -0.00080832, -0.00080832, -0.00041857 ] ]

-0.000003

45.471245

pbe

true

ea1c95e878cfc4fdf68f09a25f76f760_12_Tb24Pm2Tm4

[ "Ni", "Tc", "W", "Zn" ]

4

ABCD

NiTcWZn

Zn1 Tc1 Ni1 W1

4

[ 1, 1, 1 ]

3

[ [ 4.29715525, 0, 0 ], [ 2.14857763, 3.72144561, 0 ], [ 2.14857763, 1.24048187, 3.50861257 ] ]

agm001917071

[ [ 0, 0, 0 ], [ 2.1485776275, 1.24048187, 0.8771531425 ], [ 4.297155255, 2.48096374, 1.754306285 ], [ 6.4457328825000015, 3.72144561, 2.6314594275 ] ]

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

[ "Ni", "Zn", "Tc", "W" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.971234, 0, 0 ], [ 0, -2.971234, 0 ], [ 0, 0, -2.971234 ] ]

-30.022139

[ -0.002, 0, 0, -0.001 ]

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

-0.0029

4.506032

pbe

true

6d473a23f8337af47c0dff2f3eb8bbf1_216_Zn1Tc1Ni1W1

[ "Gd", "Pt", "Tl" ]

4

A2BC

Gd2PtTl

Gd2 Tl1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 3.58841988, 0, 0 ], [ 0, 3.58841988, 0 ], [ 0, 0, 7.78470103 ] ]

agm001119187

[ [ 1.79420994, 1.79420994, 0 ], [ 0, 0, 5.591378796833786 ], [ 0, 0, 2.193322233166213 ], [ 1.79420994, 1.79420994, 3.892350515 ] ]

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

[ "Tl", "Gd", "Gd", "Pt" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 5.1001883, 0, 0 ], [ 0, 5.1001883, 0 ], [ 0, 0, 4.862349 ] ]

-39.680236

[ -0.005, 7.016, 7.016, 0.005 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00591558 ], [ 0, 0, 0.00591558 ], [ 0, 0, 0 ] ]

14.315929

3.209118

pbe

true

ef69857e69ec25e08d6c2201c495a3b1_123_Gd2Tl1Pt1

[ "Cr", "Cu", "La", "Re" ]

5

A2BCD

CrCuLaRe2

La1 Cr1 Re2 Cu1

4

[ 1, 1, 1 ]

3

[ [ 4.8301927, 0, 0 ], [ 0, 4.72387961, 0 ], [ 0, 0, 4.8301927 ] ]

agm001583889

[ [ 0, 0, 2.41509635 ], [ 2.41509635, 0, 0 ], [ 2.41509635, 2.361939805, 2.41509635 ], [ 0, 2.361939805, 0 ], [ 0, 0, 0 ] ]

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

[ "Re", "Re", "Cr", "Cu", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.1528056, 0, 0 ], [ 0, -1.584969, 0 ], [ 0, 0, 1.1528056 ] ]

-28.920659

[ 0.048, 0.057, 0.16, -0.008, -0.007 ]

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

0.251162

6.165739

pbe

true

139b2e7bec37ffc4d1a37acb02ce2a4c_123_La1Cr1Re2Cu1

[ "H", "N", "O", "P", "S" ]

76

A10B4C2D2E

H10N2OP2S4

H10 N2 O1 P2 S4

5

[ 1, 1, 1 ]

3

[ [ 8.112798357, 0, 0 ], [ 0, 13.931516865, 0 ], [ 0, 0, 8.6235493 ] ]

oqmd-6916596

[ [ 3.2751, 1.24777, 0 ], [ 2.07563, 2.42727, 0 ], [ 6.13203, 4.53849, 0 ], [ 7.3315, 5.717990000000001, 0 ], [ 0.7813000000000001, 8.21353, 0 ], [ 1.9807600000000003, 9.39303, 0 ], [ 6.037160000000001, 11.504250000000004, 0 ], [ 4.83769, 12.683749999999998, 0 ], [ 3.52016, 2.7307300000000003, 0.8342799999999999 ], [ 7.57656, 4.23503, 0.8342799999999999 ], [ 0.5362400000000002, 9.69649, 0.8342799999999999 ], [ 4.59263, 11.20079, 0.8342799999999999 ], [ 5.98999, 2.14068, 3.46632 ], [ 1.93359, 4.82508, 3.46632 ], [ 6.179200000000001, 9.10644, 3.46632 ], [ 2.1228, 11.79084, 3.46632 ], [ 2.57493, 1.20836, 3.53075 ], [ 6.63133, 5.7574, 3.53075 ], [ 1.48147, 8.17412, 3.53075 ], [ 5.537860000000001, 12.72316, 3.53075 ], [ 4.61629, 2.56707, 4.31177 ], [ 1.9332, 3.32431, 4.31177 ], [ 5.989600000000001, 3.64145, 4.31177 ], [ 0.5599, 4.398690000000001, 4.31177 ], [ 7.5529, 9.53283, 4.31177 ], [ 2.1232, 10.29007, 4.31177 ], [ 6.17959, 10.60721, 4.31177 ], [ 3.4965, 11.36445, 4.31177 ], [ 2.57493, 1.20836, 5.09279 ], [ 6.63133, 5.7574, 5.09279 ], [ 1.48147, 8.17412, 5.09279 ], [ 5.537860000000001, 12.72316, 5.09279 ], [ 5.98999, 2.14068, 5.15722 ], [ 1.93359, 4.82508, 5.15722 ], [ 6.179200000000001, 9.10644, 5.15722 ], [ 2.1228, 11.79084, 5.15722 ], [ 3.52016, 2.7307300000000003, 7.78926 ], [ 7.57656, 4.23503, 7.78926 ], [ 0.5362400000000002, 9.69649, 7.78926 ], [ 4.59263, 11.20079, 7.78926 ], [ 3.1008, 2.26577, 0 ], [ 7.1572000000000005, 4.69999, 0 ], [ 0.9556, 9.23153, 0 ], [ 5.01199, 11.66575, 0 ], [ 5.65358, 2.64813, 4.31177 ], [ 1.59718, 4.31763, 4.31177 ], [ 6.515610000000001, 9.61389, 4.31177 ], [ 2.45921, 11.283390000000002, 4.31177 ], [ 2.8391700000000006, 1.75415, 4.31177 ], [ 6.895570000000001, 5.21161, 4.31177 ], [ 1.2172200000000002, 8.71991, 4.31177 ], [ 5.27362, 12.17737, 4.31177 ], [ 7.444160000000001, 0.9410500000000002, 1.16433 ], [ 3.3877600000000005, 6.024710000000001, 1.16433 ], [ 4.72503, 7.906810000000001, 1.16433 ], [ 0.66863, 12.990470000000002, 1.16433 ], [ 7.444160000000001, 0.9410500000000002, 7.45921 ], [ 3.3877600000000005, 6.024710000000001, 7.45921 ], [ 4.72503, 7.906810000000001, 7.45921 ], [ 0.66863, 12.990470000000002, 7.45921 ], [ 5.6230400000000005, 0.5180900000000002, 1.84703 ], [ 1.56664, 6.44767, 1.84703 ], [ 6.54615, 7.48385, 1.84703 ], [ 2.48975, 13.41343, 1.84703 ], [ 0.34378, 2.46936, 1.9310799999999997 ], [ 4.400180000000001, 4.4964, 1.9310799999999997 ], [ 3.71262, 9.43512, 1.9310799999999997 ], [ 7.769010000000001, 11.46216, 1.9310799999999997 ], [ 0.34378, 2.46936, 6.69246 ], [ 4.400180000000001, 4.4964, 6.69246 ], [ 3.71262, 9.43512, 6.69246 ], [ 7.769010000000001, 11.46216, 6.69246 ], [ 5.6230400000000005, 0.5180900000000002, 6.77651 ], [ 1.56664, 6.44767, 6.77651 ], [ 6.54615, 7.48385, 6.77651 ], [ 2.48975, 13.41343, 6.77651 ] ]

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

[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "P", "P", "P", "P", "P", "P", "P", "P", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S" ]

2024-11-01 00:00:00

[ 0.5263157894736842, 0.10526315789473684, 0.05263157894736842, 0.10526315789473684, 0.21052631578947367 ]

[ [ 14.24694956, 0, 0 ], [ 0, 12.62490155, 0 ], [ 0, 0, 11.7526428 ] ]

-365.704

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

[ [ -0.007908, 0.086128, 0 ], [ 0.103413, -0.050169, 0 ], [ 0.103413, 0.050169, 0 ], [ -0.007908, -0.086128, 0 ], [ 0.007908, 0.086128, 0 ], [ -0.103413, -0.050169, 0 ], [ -0.103413, 0.050169, 0 ], [ 0.007908, -0.086128, 0 ], [ -0.041172, -0.032762, -0.069645 ], [ -0.041172, 0.032762, -0.069645 ], [ 0.041172, -0.032762, -0.069645 ], [ 0.041172, 0.032762, -0.069645 ], [ -0.033181, 0.046035, 0.09225 ], [ -0.033181, -0.046035, 0.09225 ], [ 0.033181, 0.046035, 0.09225 ], [ 0.033181, -0.046035, 0.09225 ], [ -0.001534, 0.026824, 0.028963 ], [ -0.001534, -0.026824, 0.028963 ], [ 0.001534, 0.026824, 0.028963 ], [ 0.001534, -0.026824, 0.028963 ], [ 0.09838, 0.020442, 0 ], [ -0.023708, 0.052643, 0 ], [ -0.023708, -0.052643, 0 ], [ 0.09838, -0.020442, 0 ], [ -0.09838, 0.020442, 0 ], [ 0.023708, 0.052643, 0 ], [ 0.023708, -0.052643, 0 ], [ -0.09838, -0.020442, 0 ], [ -0.001534, 0.026824, -0.028963 ], [ -0.001534, -0.026824, -0.028963 ], [ 0.001534, 0.026824, -0.028963 ], [ 0.001534, -0.026824, -0.028963 ], [ -0.033181, 0.046035, -0.09225 ], [ -0.033181, -0.046035, -0.09225 ], [ 0.033181, 0.046035, -0.09225 ], [ 0.033181, -0.046035, -0.09225 ], [ -0.041172, -0.032762, 0.069645 ], [ -0.041172, 0.032762, 0.069645 ], [ 0.041172, -0.032762, 0.069645 ], [ 0.041172, 0.032762, 0.069645 ], [ -0.026048, -0.008749, 0 ], [ -0.026048, 0.008749, 0 ], [ 0.026048, -0.008749, 0 ], [ 0.026048, 0.008749, 0 ], [ -0.020084, -0.080172, 0 ], [ -0.020084, 0.080172, 0 ], [ 0.020084, -0.080172, 0 ], [ 0.020084, 0.080172, 0 ], [ -0.036483, -0.033108, 0 ], [ -0.036483, 0.033108, 0 ], [ 0.036483, -0.033108, 0 ], [ 0.036483, 0.033108, 0 ], [ 0.044351, -0.048083, -0.07585 ], [ 0.044351, 0.048083, -0.07585 ], [ -0.044351, -0.048083, -0.07585 ], [ -0.044351, 0.048083, -0.07585 ], [ 0.044351, -0.048083, 0.07585 ], [ 0.044351, 0.048083, 0.07585 ], [ -0.044351, -0.048083, 0.07585 ], [ -0.044351, 0.048083, 0.07585 ], [ -0.019533, 0.005335, -0.010259 ], [ -0.019533, -0.005335, -0.010259 ], [ 0.019533, 0.005335, -0.010259 ], [ 0.019533, -0.005335, -0.010259 ], [ -0.010189, 0.026357, 0.008432 ], [ -0.010189, -0.026357, 0.008432 ], [ 0.010189, 0.026357, 0.008432 ], [ 0.010189, -0.026357, 0.008432 ], [ -0.010189, 0.026357, -0.008432 ], [ -0.010189, -0.026357, -0.008432 ], [ 0.010189, 0.026357, -0.008432 ], [ 0.010189, -0.026357, -0.008432 ], [ -0.019533, 0.005335, 0.010259 ], [ -0.019533, -0.005335, 0.010259 ], [ 0.019533, 0.005335, 0.010259 ], [ 0.019533, -0.005335, 0.010259 ] ]

null

pbe

false

74af740e34517537feb47ed40b926d87_55_P8H40S16N8O4

[ "Co", "Ta" ]

9

A2B

Co2Ta

Ta3 Co6

2

[ 1, 1, 1 ]

3

[ [ 3.58533208, -6.20997733, 0 ], [ 3.58533208, 6.20997733, 0 ], [ 0, 0, 2.68203883 ] ]

agm005505121

[ [ 0, 0, 1.341019415 ], [ 3.58533208, 2.0699924847331825, 0 ], [ 3.58533208, -2.069992484733182, 0 ], [ 1.1037448035078874, 1.91174207993846, 0 ], [ 2.3075992135002137, 3.996879084785406, 1.341019415 ], [ 1.1037448035078874, -1.91174207993846, 0 ], [ 4.963174552984226, 1.758087312320214e-16, 0 ], [ 2.3075992135002137, -3.996879084785406, 1.341019415 ], [ 2.555465732999573, -6.455565300450416e-18, 1.341019415 ] ]

[{"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"]}]

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

2023-11-16 06:57:59

[ 0.6666666666666666, 0.3333333333333333 ]

[ [ 2.987432, 0, 0 ], [ 0, 2.987432, 0 ], [ 0, 0, 3.6662877 ] ]

-77.622062

[ -0.117, -0.113, -0.113, 0.644, 0.768, 0.644, 0.644, 0.768, 0.768 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00056704, 0.00098214, 0 ], [ -0.00111548, -0.00193206, 0 ], [ 0.00056704, -0.00098214, 0 ], [ -0.00113408, 0, 0 ], [ -0.00111548, 0.00193206, 0 ], [ 0.00223096, 0, 0 ] ]

3.723987

9.9012

pbe

true

b61352250aa6fed974a6549d3e8ef41e_189_Ta3Co6

[ "Al", "Pb", "W" ]

4

A2BC

Al2PbW

Al2 Pb1 W1

3

[ 1, 1, 1 ]

3

[ [ 4.67032056, 0, 0 ], [ 0, 3.06395843, 0.01814242 ], [ 0, 1.50164989, 5.32561638 ] ]

agm004036858

[ [ 0, 2.4747728594479383, 2.8135164451843684 ], [ 0, 2.48890391719654, 0.06281589066798539 ], [ 2.33516028, 0.9511024617607761, 1.067343887082232 ], [ 2.33516028, 3.9975916103155775, 4.090104396702565 ] ]

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

[ "Pb", "Al", "Al", "W" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.997507, 0, 0 ], [ 0, 4.6874204, 0.05234464 ], [ 0, 0.05234483, 4.4609313 ] ]

-22.371144

[ 0, 0, 0, 0 ]

[ [ 0, -0.00241487, 0.00022731 ], [ 0, -0.00132262, 0.00055608 ], [ 0, 0.00158853, -0.00031662 ], [ 0, 0.00214895, -0.00046677 ] ]

-0.000001

0.927805

pbe

true

aaa913bb29844534119fe05a92546bc8_38_Al2Pb1W1

[ "As", "Co", "I", "O" ]

5

A2BCD

AsCoI2O

Co1 As1 I2 O1

4

[ 1, 1, 1 ]

3

[ [ 5.80032923, 0, 0 ], [ 0, 5.80032923, 0 ], [ 0, 0, 3.80502385 ] ]

agm001706796

[ [ 0, 2.900164615, 0 ], [ 2.900164615, 0, 0 ], [ 0, 0, 0 ], [ 2.900164615, 2.900164615, 1.902511925 ], [ 0, 0, 1.902511925 ] ]

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

[ "I", "I", "As", "Co", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.18479322, 0, 0 ], [ 0, 0.18479322, 0 ], [ 0, 0, 0.13845456 ] ]

-16.431217

[ 0.033, 0.033, -0.009, 2.464, -0.003 ]

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

2.637342

4.211746

pbe

true

1f337936e2f24aff6d15ed74102a245b_123_Co1As1I2O1

[ "N", "O", "P", "Zn" ]

5

A2BCD

NO2PZn

Zn1 P1 N1 O2

4

[ 1, 1, 1 ]

3

[ [ 4.09493017, 0, 0 ], [ 0, 4.09493017, 0 ], [ 0, 0, 3.35867671 ] ]

agm001754270

[ [ 0, 0, 1.679338355 ], [ 2.047465085, 2.047465085, 1.679338355 ], [ 0, 2.047465085, 0 ], [ 2.047465085, 0, 0 ], [ 0, 0, 0 ] ]

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

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 1.1163876, 0, 0 ], [ 0, 1.1163876, 0 ], [ 0, 0, 1.4815474 ] ]

-20.066543

[ 0, 0, 0, 0, 0 ]

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

0.00001

2.120784

pbe

true

7ad26397779b42e401ed640b48566938_123_Zn1P1N1O2

[ "C", "Ge", "H", "I", "N" ]

48

A6B3CDE

CGeH6I3N

Ge4 H24 C4 I12 N4

5

[ 1, 1, 1 ]

3

[ [ 8.82710863, 0.07948389, -0.22111493 ], [ 0.09217838, 8.77710287, 0.14677736 ], [ -0.25030072, 0.30861297, 12.8747326 ] ]

agm003251176

[ [ 8.68911494249934, 8.725917435640367, 0.3556876671046773 ], [ 4.504434711144607, 4.9233025187462465, 6.842695451458903 ], [ -0.09788706460419738, 0.5185397030705138, 6.887224688535781 ], [ 4.128015856471881, 4.282632587642394, 0.408984710230219 ], [ 5.201124855192618, 1.2256531872820937, 9.414703787247074 ], [ 3.537425141797261, 0.8200041101990371, 8.875836195041426 ], [ 4.974454987799114, 8.506146314527406, 11.472062810154885 ], [ 3.4337136240853123, 8.128417620401484, 10.991159201625354 ], [ 3.6828580204044665, 0.9076402673893275, 11.312812454754306 ], [ 0.9297363718986741, 5.569982463647353, 9.817576050493264 ], [ 8.135012562226526, 5.492157038743863, 8.838912158854944 ], [ 0.2530507717485266, 3.898467129093347, 11.466525825511258 ], [ 7.557730331313549, 3.8716469440581154, 10.565248384296554 ], [ 8.031879211714791, 5.290829461927391, 11.282483199624764 ], [ 0.5417022498005277, 3.757089950437899, 2.6677817674264515 ], [ 7.938446481562782, 4.920523023186465, 2.370145641839483 ], [ 0.7220917125874631, 4.229695259238732, 5.0432523411005965 ], [ 8.20244210801116, 5.3135974965622035, 4.781756125560236 ], [ 0.7513199417965527, 5.672796072383304, 4.183404185921456 ], [ 4.909208258193957, 0.6415888117999794, 2.40038171079353 ], [ 3.6519085692912077, 8.236888298523219, 2.662901827658176 ], [ 4.8775996655472165, 0.8188374600492394, 4.843507178430964 ], [ 3.703213727156008, 8.493200354534393, 5.090031444544097 ], [ 3.386083034135959, 1.2070622896056404, 4.226343016463858 ], [ 7.859907093763477, 3.394251350786015, 3.3147015355610034 ], [ 0.44515090050672956, 4.020783366069466, 9.04779185737733 ], [ 4.903885234236686, 8.331228083697432, 9.034370788595833 ], [ 5.267640591853964, 7.825877381790996, 3.3330599342472675 ], [ 4.546826610967631, 8.630195924471243, 3.1563332569971134 ], [ 0.09601244817195949, 4.891315607557212, 9.613267034372704 ], [ 8.50241712158169, 4.220464697241474, 2.9952689163407262 ], [ 4.430408229209842, 0.44927161257747045, 9.389396069582364 ], [ 0.19801961515104513, 8.49770244864268, 3.2866549018978293 ], [ 4.716560838389224, 4.8317844606387474, 9.561888688281751 ], [ -0.07693306980875128, 0.5179477036232776, 9.607298895772763 ], [ 3.9779594327500463, 4.195270175633932, 3.1281819708592224 ], [ 6.709944370189253, 2.0084124574973004, 0.08679408112310849 ], [ 2.436105717800405, 6.843487242262842, 6.6643710561783625 ], [ 6.82284466459841, 6.637114627614332, 0.010458254323786999 ], [ 1.9081736415524997, 2.46674329872224, 6.519280368551305 ], [ 2.0409841039926713, 6.645365438160237, 12.83713632917977 ], [ 6.566820086983936, 2.314324429022304, 6.222570474141804 ], [ 2.0826959945961976, 2.4981906693068687, 12.74372587078928 ], [ 6.575128133433059, 6.714124663216906, 6.299496388254644 ], [ 4.059352925969754, 0.43023167766331, 4.327200500656464 ], [ 8.366414779068048, 4.500773285148741, 10.694591609513246 ], [ 0.1618812321827819, 4.860787749330786, 4.429190693238103 ], [ 4.157328238375523, 8.869506612467289, 10.937765952632983 ] ]

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

[ "Ge", "Ge", "Ge", "Ge", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "I", "N", "N", "N", "N" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.08333333333333333, 0.5, 0.25, 0.08333333333333333 ]

[ [ 0.19855376, -0.00176204, -0.0161825 ], [ -0.00176207, 0.18165389, 0.01438529 ], [ -0.01618251, 0.01438521, 0.2391312 ] ]

-204.043969

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

[ [ -0.00083177, -0.00225841, 0.00029009 ], [ -0.00099393, 0.00560412, -0.00064752 ], [ -0.00141307, 0.00802713, 0.00012995 ], [ -0.00076361, -0.0073481, 0.00056302 ], [ 0.00161123, 0.00125415, -0.00200934 ], [ -0.00152952, 0.00026071, -0.0001891 ], [ -0.00392441, 0.00199837, -0.00254147 ], [ 0.00203456, 0.00338021, -0.00037085 ], [ 0.00138946, -0.00332571, -0.00186434 ], [ 0.00157504, -0.00029067, -0.00105901 ], [ -0.00000411, -0.00030711, 0.00139543 ], [ -0.00264401, 0.00202898, -0.00201351 ], [ 0.00080832, 0.0022679, -0.0004599 ], [ 0.0006303, -0.00147082, -0.00044082 ], [ -0.00119309, 0.00059492, -0.00031966 ], [ 0.00046191, -0.00135855, 0.001536 ], [ -0.00189842, 0.00265758, -0.00182869 ], [ -0.00054799, -0.00076154, -0.00015471 ], [ -0.00250214, 0.00042752, 0.00043771 ], [ 0.00303353, -0.00053799, 0.00250211 ], [ -0.00126808, -0.00241992, 0.00136072 ], [ -0.00089286, -0.00001791, -0.00217924 ], [ 0.00037437, 0.00389923, -0.00429541 ], [ 0.00177752, -0.00027551, -0.00127655 ], [ 0.00071592, -0.00077637, 0.00104973 ], [ -0.00067354, 0.00103768, 0.00153808 ], [ 0.00104682, -0.00118117, 0.00039367 ], [ -0.00009705, -0.00168653, -0.00002285 ], [ 0.00128494, -0.00138282, -0.00146238 ], [ 0.00195545, 0.00174343, -0.00188615 ], [ -0.00150411, -0.00225298, -0.00343807 ], [ -0.00003671, -0.00047699, 0.00283871 ], [ 0.00086941, -0.00181703, 0.00009375 ], [ 0.00070635, -0.00115647, 0.00069696 ], [ 0.00135386, -0.00048067, 0.00036553 ], [ -0.00009737, -0.00227067, 0.00038628 ], [ -0.00076225, 0.00078988, -0.00055479 ], [ 0.0012254, -0.00140481, -0.00002982 ], [ 0.0029164, 0.00049076, -0.00025506 ], [ 0.00015607, -0.00209386, 0.00072256 ], [ -0.00015697, 0.00110874, -0.00199272 ], [ -0.00037431, -0.00105527, -0.00105254 ], [ 0.00261707, -0.00121463, 0.00015897 ], [ 0.0017342, -0.00144753, -0.0007356 ], [ -0.00228601, 0.00243899, 0.00530258 ], [ -0.00263873, -0.00175463, 0.00277148 ], [ 0.00043407, 0.00363841, 0.00335197 ], [ -0.00167812, -0.00082402, 0.00519482 ] ]

0

-0.000057

pbe

true

262801f0bb54ea98f6a01127fbb9dce2_1_Ge4H24C4I12N4

[ "Fe", "Sb", "Tc" ]

10

A2B2C

FeSb2Tc2

Fe2 Tc4 Sb4

3

[ 1, 1, 1 ]

3

[ [ 6.72876523, 0, 0 ], [ 0, 6.72876523, 0 ], [ 0, 0, 3.9431624 ] ]

agm002977411

[ [ 1.133682350383133, 4.498064965383133, 1.9715812 ], [ 4.498064965383133, 5.595082879616866, 1.9715812 ], [ 5.595082879616866, 2.2307002646168668, 1.9715812 ], [ 2.2307002646168668, 1.133682350383133, 1.9715812 ], [ 2.4551852629324746, 5.819567877932474, 0 ], [ 5.819567877932474, 4.2735799670675245, 0 ], [ 4.2735799670675245, 0.9091973520675254, 0 ], [ 0.9091973520675254, 2.4551852629324746, 0 ], [ 0, 0, 0 ], [ 3.364382615, 3.364382615, 0 ] ]

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

[ "Sb", "Sb", "Sb", "Sb", "Tc", "Tc", "Tc", "Tc", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 3.2107594, 0, 0 ], [ 0, 3.2107594, 0 ], [ 0, 0, -0.00894146 ] ]

-71.552856

[ 0, 0.002, 0, 0.002, -0.126, -0.11, -0.125, -0.111, 2.743, 2.743 ]

[ [ -0.00416628, -0.00416628, 0 ], [ -0.00416628, 0.00416628, 0 ], [ 0.00416628, 0.00416628, 0 ], [ 0.00416628, -0.00416628, 0 ], [ 0.00872093, 0.00872093, 0 ], [ 0.00872093, -0.00872093, 0 ], [ -0.00872093, -0.00872093, 0 ], [ -0.00872093, 0.00872093, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

5.041474

9.965503

pbe

true

e026c7d161fece5e1491a9acdb615e24_127_Fe2Tc4Sb4

[ "Ba", "Pm", "Te" ]

10

A5B4C

Ba4PmTe5

Ba4 Pm1 Te5

3

[ 1, 1, 1 ]

3

[ [ 4.84305775, 0, -0.68253254 ], [ -0.09618882, 4.84210211, -0.68253255 ], [ 0.01356104, 0.0138322, 17.61998008 ] ]

agm006101364

[ [ 1.9199646531553383, 1.9584828603017483, 13.62352820261093 ], [ 3.8141033105270656, 3.8906225060673254, 9.540047654799617 ], [ 0.9463266594729348, 0.9653118039326748, 6.714867335200385 ], [ 2.8404653168446616, 2.897451449698252, 2.6313867873890726 ], [ 0, 0, 0 ], [ 0.4429188691471052, 0.4518046789567168, 3.1428451960389046 ], [ 2.373434465, 2.421051055, -0.6825325449999999 ], [ 4.3175111008528955, 4.404129631043284, 13.112069793961096 ], [ 1.434927132360468, 1.4637145480202831, 10.181856144730057 ], [ 3.325502837639532, 3.392219761979717, 6.073058845269943 ] ]

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

[ "Ba", "Ba", "Ba", "Ba", "Pm", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.4, 0.1, 0.5 ]

[ [ 0.56707215, 0.00422597, 0.02939614 ], [ 0.00422597, 0.56723994, 0.02998586 ], [ 0.02939614, 0.02998586, 0.77151626 ] ]

-44.709134

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

[ [ 0.00043081, 0.00043945, 0.00305692 ], [ 0.00046417, 0.00047348, 0.00329359 ], [ -0.00046417, -0.00047348, -0.00329359 ], [ -0.00043081, -0.00043945, -0.00305692 ], [ 0, 0, 0 ], [ 0.00032419, 0.00033069, 0.00230034 ], [ 0, 0, 0 ], [ -0.00032419, -0.00033069, -0.00230034 ], [ -0.00013649, -0.00013923, -0.00096849 ], [ 0.00013649, 0.00013923, 0.00096849 ] ]

-0.000001

2.578194

pbe

true

6482da70f84c5a8498cf0b7b1a1c4405_139_Ba4Pm1Te5

[ "As", "Er", "La", "S" ]

4

ABCD

AsErLaS

La1 Er1 As1 S1

4

[ 1, 1, 1 ]

3

[ [ 4.1279647, 0, 0 ], [ 2.06398235, 3.57492229, 0 ], [ 2.06398235, 1.19164077, 6.72928654 ] ]

agm005199547

[ [ 2.0639823293601762, 1.1916407580721073, 6.71769359432035 ], [ 4.127964679360176, 2.383281518101408, 3.382626749935227 ], [ 2.0639823706398235, 1.1916407770402355, 1.8073126144655374 ], [ 6.191947070639823, 3.5749223067862492, 4.915583391278887 ] ]

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

[ "La", "Er", "As", "S" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.13709886, 0, 0 ], [ 0, 0.13709886, 0 ], [ 0, 0, 0.23052873 ] ]

-25.546708

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00165632 ], [ 0, 0, 0.00045063 ], [ 0, 0, 0.00067975 ], [ 0, 0, -0.0027867 ] ]

-0.000064

1.876258

pbe

true

56000e271ebeee6d6491a106d6c65025_160_La1Er1As1S1

[ "As", "Ho", "Pr", "Th" ]

12

A6B3C2D

As6HoPr2Th3

Pr2 Ho1 Th3 As6

4

[ 1, 1, 1 ]

3

[ [ 4.25275972, 0, 0 ], [ 0, 8.47414108, 0.31138798 ], [ -2.12637986, -2.42792501, 8.93071123 ] ]

agm004619683

[ [ 2.12637986, 4.030970677320837, 6.168385451859774 ], [ 2.020474731436934e-17, 2.0152453926791645, 3.073713758140226 ], [ 2.12637986, 0, 0 ], [ 2.12637986, 4.23707054, 0.15569399 ], [ 2.1263798812637984, -0.20807396279157442, 5.990738112819023 ], [ -2.1263798616751833e-8, 6.254290032791576, 3.2513610971809768 ], [ -4.8971471637895545e-17, 6.177829934214187, 6.287384485080805 ], [ 2.1263777548839387, 4.167062038152538, 3.1337885451548955 ], [ 2.1263798599999997, -0.131613864214186, 2.954714724919195 ], [ 2.12638198637986, -0.3556731110176883, 8.976922719193642 ], [ -0.000002126379860000033, 6.401889181017688, 0.2651764908063588 ], [ 0.00000210511606124969, 1.8791540318474633, 6.108310664845105 ] ]

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

[ "Pr", "Pr", "Ho", "Th", "Th", "Th", "As", "As", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.08333333333333333, 0.16666666666666666, 0.25 ]

[ [ 0.32077304, 0, 0 ], [ 0, 0.319772, 0.01693029 ], [ 0, 0.01693028, 0.30922818 ] ]

-81.83236

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

[ [ 0, -0.00293313, 0.00188138 ], [ 0, 0.00293313, -0.00188138 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00056158, -0.00323568 ], [ 0, 0.00056158, 0.00323568 ], [ 0, -0.00023838, 0.0016455 ], [ 0, 0.00347994, 0.00055363 ], [ 0, 0.00023838, -0.0016455 ], [ 0, 0.00127617, -0.00384212 ], [ 0, -0.00127617, 0.00384212 ], [ 0, -0.00347994, -0.00055363 ] ]

-0.000002

5.418189

pbe

true

554e79f1b4fc7af729b1964dbac9093a_12_Pr2Ho1Th3As6

[ "Au", "Mg", "Re", "Sc" ]

5

A2BCD

Au2MgReSc

Mg1 Sc1 Re1 Au2

4

[ 1, 1, 1 ]

3

[ [ 4.64835013, 0, 0 ], [ 0, 4.77279513, 0 ], [ 0, 0, 4.64835013 ] ]

agm001540389

[ [ 2.324175065, 2.386397565, 2.324175065 ], [ 0, 2.386397565, 0 ], [ 0, 0, 0 ], [ 0, 0, 2.324175065 ], [ 2.324175065, 0, 0 ] ]

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

[ "Sc", "Re", "Mg", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 5.6135254, 0, 0 ], [ 0, 6.519269, 0 ], [ 0, 0, 5.6135254 ] ]

-22.794601

[ 0, 0, 0, 0, 0 ]

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

0

1.317931

pbe

true

f59adf9e1624197e9d1aaf76a05a20d7_123_Mg1Sc1Re1Au2

[ "B", "N", "Se", "Sn" ]

5

A2BCD

BNSe2Sn

Sn1 B1 Se2 N1

4

[ 1, 1, 1 ]

3

[ [ 6.2438343, 0, 0 ], [ 0, 6.2438343, 0 ], [ 0, 0, 2.66851699 ] ]

agm001794167

[ [ 0, 0, 0 ], [ 3.12191715, 3.12191715, 1.334258495 ], [ 0, 3.12191715, 0 ], [ 3.12191715, 0, 0 ], [ 0, 0, 1.334258495 ] ]

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

[ "B", "Sn", "Se", "Se", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.3519926, 0, 0 ], [ 0, 0.3519926, 0 ], [ 0, 0, -0.05998913 ] ]

-25.376414

[ 0, 0, 0, 0, 0 ]

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

0.000245

3.764585

pbe

true

041340e21db79c2324b04af17fe72295_123_Sn1B1Se2N1

[ "Cu", "Li", "O", "Pa" ]

9

A5B2CD

CuLi2O5Pa

Li2 Pa1 Cu1 O5

4

[ 1, 1, 1 ]

3

[ [ 3.51296895, 0, 0 ], [ 0, 5.39134157, 0 ], [ -1.75648448, -2.69567078, 5.08501231 ] ]

agm005175645

[ [ -2.0873257174506426e-9, 2.087325604380954e-9, 2.122815375895873 ], [ 1.7564844720873254, 2.6956707879126744, 2.9621969341041265 ], [ 0, 2.695670785, 0 ], [ 1.756484475, 0, 0 ], [ 1.756486230242175, 3.8293598811318565, 1.2634221585425998 ], [ -0.0000017602421750481603, -1.1336890911318562, 3.8215901514573996 ], [ -0.0000017602421750481603, 1.1336944899888264, 3.8215901514573996 ], [ 1.756486230242175, 1.5619763000111737, 1.2634221585425998 ], [ 0, 0, 0 ] ]

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

[ "Li", "Li", "Pa", "Cu", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.2222222222222222, 0.5555555555555556, 0.1111111111111111 ]

[ [ 0.5645375, 0, 0 ], [ 0, 0.76061994, 0 ], [ 0, 0, 0.70113796 ] ]

-59.007901

[ 0.002, 0.002, -0.013, 0.207, 0.066, 0.066, 0.066, 0.066, 0.012 ]

[ [ 0, 0, -0.0031841 ], [ 0, 0, 0.0031841 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00085188, -0.0017463 ], [ 0, 0.00085188, 0.0017463 ], [ 0, -0.00085188, 0.0017463 ], [ 0, 0.00085188, -0.0017463 ], [ 0, 0, 0 ] ]

0.509828

2.394965

pbe

true

d1356fdbd121cbf78d67a070c097f393_71_Li2Pa1Cu1O5

[ "Cr", "Cs", "Tc" ]

5

A3BC

CrCs3Tc

Cs3 Cr1 Tc1

3

[ 1, 1, 1 ]

3

[ [ 6.03205099, 0, 0 ], [ 0, 6.03205099, 0 ], [ 0, 0, 6.03205099 ] ]

agm002460423

[ [ 0, 3.016025495, 0 ], [ 0, 0, 3.016025495 ], [ 3.016025495, 0, 0 ], [ 3.016025495, 3.016025495, 3.016025495 ], [ 0, 0, 0 ] ]

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

[ "Cs", "Cs", "Cs", "Cr", "Tc" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 1.0029774, 0, 0 ], [ 0, 1.0029774, 0 ], [ 0, 0, 1.0029774 ] ]

-14.559905

[ -0.005, 0.004, 0.004, 4.264, -0.382 ]

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

4.615311

3.381212

pbe

true

c40981eebd70c3612096ea061f66be32_221_Cs3Cr1Tc1

[ "Cu", "Mg", "Y" ]

3

ABC

CuMgY

Y1 Mg1 Cu1

3

[ 1, 1, 1 ]

3

[ [ 6.34959977, 0.03420888, -0.037137 ], [ 5.46726543, 3.22927959, -0.04602702 ], [ 0.88233332, 0.25296057, 3.18505383 ] ]

agm004328720

[ [ 0.9643474483299836, 0.275540944198113, 3.160540660062611 ], [ 7.860634128943609, 2.174247142710354, 1.099312298789709 ], [ 4.756550262726408, 1.319621523091533, 2.0270906811476803 ] ]

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

[ "Cu", "Mg", "Y" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -2.0205052, -0.09857426, 0.10701241 ], [ -0.09857426, -1.7458625, -0.02235242 ], [ 0.10701241, -0.02235242, -1.742187 ] ]

-12.464008

[ 0, 0, 0 ]

[ [ 0.00755905, 0.00208118, -0.00225932 ], [ 0.00097801, 0.00026927, -0.00029232 ], [ -0.00853706, -0.00235045, 0.00255164 ] ]

0.000085

2.927898

pbe

true

90d4043ad34997575d58537258e91e59_107_Y1Mg1Cu1

[ "F", "O", "Rb" ]

5

A2B2C

FO2Rb2

Rb2 O2 F1

3

[ 1, 1, 1 ]

3

[ [ 3.26074183, 0, 0 ], [ 0, 3.26074183, 0 ], [ 1.63037091, 1.63037091, 8.11335293 ] ]

agm002937848

[ [ 3.2607418275, 1.6303709125, 4.056676465 ], [ 1.6303709125, 3.2607418275, 4.056676465 ], [ 1.6303709139395843, 1.6303709139395843, 1.7207055275896586 ], [ 3.260741826060416, 3.260741826060416, 6.392647402410341 ], [ 0, 0, 0 ] ]

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

[ "O", "O", "Rb", "Rb", "F" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 2.5812898, 0, 0 ], [ 0, 2.5812898, 0 ], [ 0, 0, 0.8736846 ] ]

-17.991311

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00862277 ], [ 0, 0, -0.00862277 ], [ 0, 0, 0 ] ]

0

1.686632

pbe

true

96b35d27725c4db11944aafcb35db32e_139_Rb2O2F1

[ "Cu", "Mn", "Pa", "Se" ]

14

A4BCD

CuMnPaSe4

Pa2 Mn2 Cu2 Se8

4

[ 1, 1, 1 ]

3

[ [ 7.83530949, 0, 0 ], [ 3.91765475, 6.72418805, -0.16528769 ], [ 3.91765475, 1.8910638, 6.45491306 ] ]

agm005062793

[ [ 0, 0, 0 ], [ 3.91765475, 4.307625925, 3.1448126849999998 ], [ 5.87648212, 0.9455319, 3.22745653 ], [ 1.958827375, 0.9455319, 3.22745653 ], [ 7.835309493512297, 4.234213557504982, 0.5540531701099963 ], [ 7.835309496487702, 4.381038292495018, 5.7355721998900036 ], [ 11.752968121060892, 6.6479290163794325, 4.611373491642931 ], [ 7.835305618939106, 6.505439729134431, 4.507348182619681 ], [ 7.835313371060893, 2.1098121208655694, 1.7822771873803187 ], [ 3.9176508689391065, 1.967322833620568, 1.6782518783570686 ], [ 5.855934415070603, 5.466501188868324, 1.4536934457869148 ], [ 9.81467681785831, 5.466501188868324, 1.4536934457869148 ], [ 5.855942172141692, 3.1487506611316767, 4.835931924213085 ], [ 9.814684574929398, 3.1487506611316767, 4.835931924213085 ] ]

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

[ "Pa", "Pa", "Mn", "Mn", "Cu", "Cu", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.14285714285714285, 0.14285714285714285, 0.5714285714285714 ]

[ [ -0.30356607, 0, 0 ], [ 0, -0.1485103, -0.13227674 ], [ 0, -0.13227674, -0.06389302 ] ]

-84.420091

[ 0.402, 0.402, 4.138, 4.138, 0.014, 0.014, 0.026, 0.026, 0.026, 0.026, 0.004, 0.004, 0.004, 0.004 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00623864, -0.00455456 ], [ 0, 0.00623864, 0.00455456 ], [ 0, -0.00060364, -0.00026487 ], [ 0, 0.00043618, 0.00049426 ], [ 0, -0.00043618, -0.00049426 ], [ 0, 0.00060364, 0.00026487 ], [ 0.00070031, 0.00146082, 0.00106648 ], [ -0.00070031, 0.00146082, 0.00106648 ], [ 0.00070031, -0.00146082, -0.00106648 ], [ -0.00070031, -0.00146082, -0.00106648 ] ]

10.065568

3.173408

pbe

true

d78e0754d9581e96a86503b89784b5ef_74_Pa2Mn2Cu2Se8

[ "Cu", "Mo", "N", "Ta" ]

5

A2BCD

CuMoNTa2

Ta2 Cu1 Mo1 N1

4

[ 1, 1, 1 ]

3

[ [ 4.28810493, 0, 0 ], [ 0, 3.82592464, 0 ], [ 0, 0, 4.28810493 ] ]

agm001604134

[ [ 2.144052465, 1.91296232, 2.144052465 ], [ 0, 0, 0 ], [ 0, 1.91296232, 0 ], [ 0, 0, 2.144052465 ], [ 2.144052465, 0, 0 ] ]

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

[ "Mo", "N", "Cu", "Ta", "Ta" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ -0.90887284, 0, 0 ], [ 0, -0.4335958, 0 ], [ 0, 0, -0.90887284 ] ]

-47.854413

[ 0, 0, 0, 0, 0 ]

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

0

2.994346

pbe

true

d6a9f3186ba892eb919c6f0dc3cbb33f_123_Ta2Cu1Mo1N1

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

10

A2B2C

Sn2Th2Zn

Th4 Zn2 Sn4

3

[ 1, 1, 1 ]

3

[ [ 4.37245005, 0, 0.83009274 ], [ 2.11920657, 5.84490784, 0.76806163 ], [ 0.28695247, -1.51470839, 10.4193208 ] ]

agm005961517

[ [ 3.72322654376582, 1.4939486895880494, 4.249828751258126 ], [ 4.854368631242073, 0.19781669424229953, 10.222432538826238 ], [ 3.0553825462341804, 2.836250760411951, 7.767646418741874 ], [ 1.9242404587579278, 4.132382755757701, 1.7950426311737608 ], [ 3.076476020687358, -0.4799300957047274, 7.656537907092854 ], [ 3.702133069312642, 4.8101295457047275, 4.360937262907144 ], [ 1.100055783009498, 0.6099723336672465, 6.136360796829513 ], [ 4.819275831199992, 3.4086365656521, 10.407281547817776 ], [ 5.678553306990502, 3.7202271163327545, 5.881114373170485 ], [ 1.9593332588000092, 0.9215628843479008, 1.6101936221822246 ] ]

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

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

2023-11-16 06:57:59

[ 0.4, 0.4, 0.2 ]

[ [ 2.3075097, 0.0098295, -0.00183509 ], [ 0.00982953, 2.1157894, -0.0517761 ], [ -0.00183509, -0.05177591, 2.3168278 ] ]

-53.075198

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

[ [ -0.00010944, 0.00102248, 0.00057646 ], [ -0.00085015, -0.00175842, 0.00447808 ], [ 0.00010944, -0.00102248, -0.00057646 ], [ 0.00085015, 0.00175842, -0.00447808 ], [ -0.00059556, -0.00059352, 0.00313704 ], [ 0.00059556, 0.00059352, -0.00313704 ], [ 0.00041273, -0.00252814, -0.002174 ], [ -0.00041283, -0.00107642, 0.00217455 ], [ -0.00041273, 0.00252814, 0.002174 ], [ 0.00041283, 0.00107642, -0.00217455 ] ]

-0

4.718878

pbe

true

d1494cd8ab1caf6f1b3b5bd06f93fee0_12_Th4Zn2Sn4

[ "Bi", "Os", "Pt" ]

4

A2BC

BiOsPt2

Bi1 Os1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.30577545, 3.30577545 ], [ 3.30577545, 0, 3.30577545 ], [ 3.30577545, 3.30577545, 0 ] ]

agm002720929

[ [ 0, 0, 0 ], [ 3.30577545, 3.30577545, 3.30577545 ], [ 1.652887725, 1.652887725, 1.652887725 ], [ 4.958663175, 4.958663175, 4.958663175 ] ]

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

[ "Os", "Bi", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 5.5131054, 0, 0 ], [ 0, 5.5131054, 0 ], [ 0, 0, 5.5131054 ] ]

-24.838867

[ 0.585, 0.001, 0.06, 0.06 ]

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

0.756632

5.574637

pbe

true

6601e7b6c63a51b777a2fb0200ebc0ed_225_Bi1Os1Pt2

[ "In", "Lu", "Tc", "Y" ]

4

ABCD

InLuTcY

Y1 Lu1 In1 Tc1

4

[ 1, 1, 1 ]

3

[ [ 5.02895279, 0, 0 ], [ 2.51447639, 4.35520087, 0 ], [ 2.51447639, 1.45173362, 4.10612275 ] ]

agm001321384

[ [ 5.028952785, 2.903467245, 2.053061375 ], [ 0, 0, 0 ], [ 2.5144763925, 1.4517336225, 1.0265306875 ], [ 7.5434291775, 4.3552008675, 3.0795920624999997 ] ]

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

[ "Y", "Lu", "Tc", "In" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.3945084, 0, 0 ], [ 0, 3.3945084, 0 ], [ 0, 0, 3.3945084 ] ]

-24.803449

[ 0, 0, 0, 0 ]

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

0.000899

2.776564

pbe

true

30284b4ab42b891f2519a374638fcf56_216_Y1Lu1In1Tc1

[ "Al", "Au", "Cu", "Sc" ]

4

ABCD

AlAuCuSc

Sc1 Al1 Cu1 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.54269179, 0, 0 ], [ 2.27134589, 3.93408649, 0 ], [ 2.27134589, 1.31136216, 3.70909231 ] ]

agm001342301

[ [ 0, 0, 0 ], [ 6.814037677500001, 3.9340864874999997, 2.7818192325 ], [ 4.542691785000001, 2.622724325, 1.854546155 ], [ 2.2713458925000003, 1.3113621625, 0.9272730775 ] ]

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

[ "Sc", "Au", "Al", "Cu" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ -2.9527917, 0, 0 ], [ 0, -2.9527917, 0 ], [ 0, 0, -2.9527917 ] ]

-19.702476

[ 0, 0, 0, 0 ]

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

-0.000004

1.554202

pbe

true

c4cee1917c75451cc46c9f0772b241ce_216_Sc1Al1Cu1Au1

[ "Cl", "K", "Mn", "Np" ]

18

A6BCD

Cl6KMnNp

K2 Np2 Mn2 Cl12

4

[ 1, 1, 1 ]

3

[ [ 6.9357897, 0, 0 ], [ -3.46789485, 6.00657008, 0 ], [ 0, 0, 13.69855189 ] ]

agm005091940

[ [ 0, 0, 0 ], [ 0, 0, 6.849275945 ], [ -3.467894847782264e-8, 4.004380073355234, 3.4246379725 ], [ 3.467894884678949, 2.002190006644766, 10.2739139175 ], [ 3.467894884678949, 2.002190006644766, 3.4246379725 ], [ -3.467894847782264e-8, 4.004380073355234, 10.2739139175 ], [ 2.2965941869539797, 3.7264077829301905, 1.945476010606858 ], [ 5.546765026881194, 2.1544512723910962, 1.945476010606858 ], [ -0.907569513835173, 5.880871068461447, 8.794751955606857 ], [ -2.0788701768811935, 3.852118807608904, 11.753075879393142 ], [ 1.3890246731188063, 2.1544512723910962, 4.903799934393141 ], [ 4.639195513046021, 3.7264077829301905, 4.903799934393141 ], [ 0.9075695138351733, 5.880871068461447, 11.753075879393142 ], [ 4.375464363835173, 0.12569901153855362, 4.903799934393141 ], [ -1.1713006630460205, 2.28016229706981, 8.794751955606857 ], [ 2.560325336164827, 0.12569901153855362, 1.945476010606858 ], [ 2.078870176881194, 3.852118807608904, 8.794751955606857 ], [ 1.1713006630460205, 2.28016229706981, 11.753075879393142 ] ]

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

[ "K", "K", "Np", "Np", "Mn", "Mn", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ [ 0.33370838, 0, 0 ], [ 0, 0.33370838, 0 ], [ 0, 0, 0.27762362 ] ]

-96.903756

[ 0.002, 0.002, 3.988, 3.988, 4.436, 4.436, 0.015, 0.015, 0.015, 0.015, 0.015, 0.015, 0.015, 0.015, 0.015, 0.015, 0.015, 0.015 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00373393, -0.00008012, 0.00346417 ], [ 0.00179758, 0.00327374, 0.00346417 ], [ 0.00193635, 0.00319361, 0.00346417 ], [ -0.00179758, -0.00327374, -0.00346417 ], [ -0.00179758, 0.00327374, -0.00346417 ], [ 0.00373393, -0.00008012, -0.00346417 ], [ -0.00193635, 0.00319361, -0.00346417 ], [ -0.00193635, -0.00319361, -0.00346417 ], [ -0.00373393, 0.00008012, 0.00346417 ], [ 0.00193635, -0.00319361, 0.00346417 ], [ 0.00179758, -0.00327374, 0.00346417 ], [ 0.00373393, 0.00008012, -0.00346417 ] ]

18.000542

16.333426

pbe

true

a929317854cf1ad5ec40def782730852_163_K2Np2Mn2Cl12

[ "F", "I" ]

8

A3B

F3I

I2 F6

2

[ 1, 1, 1 ]

3

[ [ 3.91603962, 0, 0 ], [ 0, 3.91603962, 0 ], [ 1.95801981, 1.95801981, 7.62451433 ] ]

agm002825002

[ [ 0, 0, 0 ], [ 3.91603962, 1.95801981, 3.812257165 ], [ 1.95801981, 1.95801981, 0 ], [ 1.95801981, 3.91603962, 3.812257165 ], [ 3.2522457634356394, 0.979009905, 1.9061285825 ], [ 0.6637938565643604, 2.937029715, 1.9061285825 ], [ 2.937029715, 2.62181366656436, 5.7183857475 ], [ 4.895049525, 5.210265573435639, 5.7183857475 ] ]

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

[ "I", "I", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 3.3811743, 0, 0 ], [ 0, 3.3811743, 0 ], [ 0, 0, 1.7507991 ] ]

-19.827911

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00791, 0, 0 ], [ -0.00791, 0, 0 ], [ 0, -0.00791, 0 ], [ 0, 0.00791, 0 ] ]

0

3.971423

pbe

true

d404e90002faf1a2f766fc898b015bde_122_I2F6

[ "Ag", "Cl", "Ir" ]

6

A4BC

AgCl4Ir

Ag1 Ir1 Cl4

3

[ 1, 1, 1 ]

3

[ [ 0, 4.07355479, 4.07355479 ], [ 4.07355479, 0, 4.07355479 ], [ 4.07355479, 4.07355479, 0 ] ]

agm005430366

[ [ 0, 0, 0 ], [ 6.110332185000001, 6.110332185000001, 6.110332185000001 ], [ 3.059770431479137, 5.087339107785316, 5.087339107785316 ], [ 5.087339107785316, 5.087339107785316, 3.059770431479137 ], [ 5.087339107785316, 3.059770431479137, 5.087339107785316 ], [ 3.059770431479137, 3.059770431479137, 3.059770431479137 ] ]

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

[ "Ag", "Ir", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

[ [ 1.510556, 0, 0 ], [ 0, 1.510556, 0 ], [ 0, 0, 1.510556 ] ]

-11.332373

[ -0.012, 1.881, -0.322, -0.322, -0.322, -0.322 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00014373, -0.00014373, -0.00014373 ], [ -0.00014373, -0.00014373, 0.00014373 ], [ -0.00014373, 0.00014373, -0.00014373 ], [ 0.00014373, 0.00014373, 0.00014373 ] ]

0.464219

6.4757

pbe

true

2de7beb017ce11dfaf41fc1457022e75_216_Ag1Ir1Cl4

[ "Eu", "Hg", "Li", "Pd" ]

4

ABCD

EuHgLiPd

Li1 Eu1 Hg1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 4.93022953, 0, 0 ], [ 2.46511477, 4.26970402, 0 ], [ 2.46511477, 1.42323467, 4.02551556 ] ]

agm001379896

[ [ 2.4651147675, 1.4232346725, 1.00637889 ], [ 7.3953443025, 4.2697040175000005, 3.01913667 ], [ 4.930229535, 2.846469345, 2.01275778 ], [ 0, 0, 0 ] ]

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

[ "Eu", "Hg", "Pd", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 4.5475955, 0, 0 ], [ 0, 4.5475955, 0 ], [ 0, 0, 4.5475955 ] ]

-19.37475

[ 6.835, 0.012, -0.022, 0.026 ]

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

7.174881

7.917868

pbe

true

979f7439834fe7b472edf09d72e1f1fc_216_Li1Eu1Hg1Pd1

[ "Li", "Mg", "Mo" ]

3

ABC

LiMgMo

Li1 Mg1 Mo1

3

[ 1, 1, 1 ]

3

[ [ 7.29343214, 0.03644229, 0.01065287 ], [ 6.2835249, 3.70556332, -0.01309395 ], [ -6.79203692, -1.85932349, 1.90399767 ] ]

agm004274179

[ [ 13.502460553167722, 3.721351146175191, -0.0023084166462409993 ], [ 2.3282115264556684, 0.6544239991207168, 1.9022844763773301 ], [ -2.2608320483272832, -0.6104109430803869, 1.9031371201867933 ] ]

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

[ "Li", "Mg", "Mo" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 1.5024238, 0.056057, -0.13505568 ], [ 0.05605718, 1.961653, -0.1416825 ], [ -0.13505584, -0.14168257, 1.9031075 ] ]

-13.405626

[ 0, 0, 0 ]

[ [ -0.00181638, -0.00305544, 0.00249479 ], [ 0.00391311, 0.00331694, -0.00218625 ], [ -0.00209673, -0.0002615, -0.00030854 ] ]

0.000004

2.161383

pbe

true

a5de9c0ae53aa2b9727ed724655c8984_107_Li1Mg1Mo1

[ "Ag", "Cs", "Hf", "I" ]

10

A6B2CD

AgCs2HfI6

Cs2 Hf1 Ag1 I6

4

[ 1, 1, 1 ]

3

[ [ 8.46877471, 0, 0 ], [ 0, 8.46877471, 0 ], [ 4.23438735, 4.23438735, 6.00041008 ] ]

agm004477267

[ [ 8.4687747075, 4.234387352500001, 3.00020504 ], [ 4.234387352500001, 8.4687747075, 3.00020504 ], [ 4.23438735241923, 4.23438735241923, 3.097135904448723 ], [ 8.46877470758077, 8.46877470758077, 2.9032741755512768 ], [ 2.053292368550201, 2.053292368550201, 0 ], [ 6.415482341449799, 6.415482341449799, 0 ], [ 6.415482341449799, 2.053292368550201, 0 ], [ 2.053292368550201, 6.415482341449799, 0 ], [ 0, 0, 0 ], [ 4.234387355, 4.234387355, 0 ] ]

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

[ "Cs", "Cs", "I", "I", "I", "I", "I", "I", "Hf", "Ag" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.1, 0.6 ]

[ [ 0.30988705, 0, 0 ], [ 0, 0.30988705, 0 ], [ 0, 0, 0.1620286 ] ]

-33.106439

[ 0.001, 0.001, -0.002, -0.002, -0.003, -0.003, -0.003, -0.003, 0.564, 0.036 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00754141 ], [ 0, 0, -0.00754141 ], [ 0.01046825, 0.01046825, 0 ], [ -0.01046825, -0.01046825, 0 ], [ -0.01046825, 0.01046825, 0 ], [ 0.01046825, -0.01046825, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.952531

8.812433

pbe

true

08e63f539e946884a2e531d7009c033a_225_Cs2Hf1Ag1I6

[ "B", "P", "Sc" ]

5

A2B2C

B2P2Sc

Sc1 B2 P2

3

[ 1, 1, 1 ]

3

[ [ 3.94164413, 0, 0 ], [ 0, 3.94164413, 0 ], [ 1.97082207, 1.97082207, 4.0957887 ] ]

agm002910683

[ [ 0, 0, 0 ], [ 1.97082206678035, 1.97082206678035, 1.458387564324774 ], [ 3.9416441332196497, 3.9416441332196497, 2.637401135675226 ], [ 3.9416441324999996, 1.9708220674999999, 2.04789435 ], [ 1.9708220674999999, 3.9416441324999996, 2.04789435 ] ]

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

[ "Sc", "P", "P", "B", "B" ]

2023-11-16 06:57:59

[ 0.4, 0.4, 0.2 ]

[ [ 0.04002667, 0, 0 ], [ 0, 0.04002667, 0 ], [ 0, 0, -1.7694964 ] ]

-29.873032

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.02401629 ], [ 0, 0, 0.02401629 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

1.995251

pbe

true

cfb8319e2312ddd4724ae00a1131ed2b_139_Sc1B2P2

[ "Li", "Pb", "Tb", "Tm" ]

4

ABCD

LiPbTbTm

Li1 Tb1 Tm1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 5.26450894, 0, 0 ], [ 2.63225447, 4.55919848, 0 ], [ 2.63225447, 1.51973283, 4.29845355 ] ]

agm001382517

[ [ 5.26450894, 3.039465655, 2.149226775 ], [ 2.63225447, 1.5197328275, 1.0746133875 ], [ 7.896763409999999, 4.5591984825, 3.2238401624999997 ], [ 0, 0, 0 ] ]

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

[ "Pb", "Tm", "Tb", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.723948, 0, 0 ], [ 0, 1.723948, 0 ], [ 0, 0, 1.723948 ] ]

-15.701848

[ 0, 0, 0, 0 ]

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

-0.000574

3.73319

pbe

true

98af77c3398eb3804941d7887adcd590_216_Li1Tb1Tm1Pb1

[ "Co", "Fe", "Mo", "O", "Sr" ]

100

A60B20C10D9E

Co9FeMo10O60Sr20

Co9 Fe1 Mo10 O60 Sr20

5

[ 1, 1, 1 ]

3

[ [ 10.81938629, 0.0221421, -3.23634274 ], [ 7.34600065, 12.09183266, 24.39871429 ], [ 0.00113371, -0.02129721, 9.78389199 ] ]

mp-706242

[ [ 2.4508138971613533, 1.8140670693789467, 8.135989236329467 ], [ 3.9188566230650297, 4.239166575977009, 13.025619476843364 ], [ 5.4011951507000395, 6.653755192092837, 17.906546736603016 ], [ 6.870398142077313, 9.05381252637214, 22.788857181534386 ], [ 8.31983020329844, 11.470063173875287, 27.66243155774561 ], [ 4.426157921398491, 0.6123834073906901, 4.905369680154096 ], [ 5.890856881845903, 3.0329140480652166, 9.770908540603097 ], [ 7.366911456967939, 5.442826506239146, 14.652347260704778 ], [ 8.827508748007718, 7.8541323096140365, 19.529099992524344 ], [ 10.30242250268334, 10.268516300735655, 24.414871487717633 ], [ 7.8640981473166605, 1.824161249264343, 6.531392052282367 ], [ 9.339011901992281, 4.238545240385963, 11.417163547475656 ], [ 10.799609193032062, 6.649851043760854, 16.293916279295225 ], [ 12.275663768154098, 9.059763501934784, 21.175354999396905 ], [ 13.740362728601509, 11.48029414260931, 26.040893859845905 ], [ 9.846690446701556, 0.6226143761247129, 3.283831982254391 ], [ 11.296122507922687, 3.038865023627859, 8.157406358465614 ], [ 12.76532549929996, 5.438922357907162, 13.039716803396985 ], [ 14.24766402693497, 7.853510974022991, 17.920644063156637 ], [ 15.715706752838646, 10.278610480621053, 22.810274303670536 ], [ 0, 0, 0 ], [ 1.4713804566194115, 2.4194918398459793, 4.886130821247237 ], [ 13.755825925067878, 4.8587611463898455, 6.522811592608487 ], [ 16.69514019338059, 9.673185710154021, 26.060132718752765 ], [ 6.883789606621496, 2.4332179100651152, 3.266992567146995 ], [ 5.409693145, 0.01107105, -1.61817137 ], [ 8.352317263699474, 4.827436854900625, 17.91321969684583 ], [ 9.814203386300527, 7.265240695099375, 13.033043843154172 ], [ 11.281597333378503, 9.680756849934884, 17.895378982853007 ], [ 4.409561014932123, 7.255213613610153, 14.639559957391512 ], [ 3.447747650301135, 1.1981161268380607, 11.42105747905827 ], [ 4.908606076336283, 3.632009985629549, 6.513160037606364 ], [ 6.383025439798065, 6.030016745858019, 21.172319190622414 ], [ 7.850475580287246, 8.45720789256406, 16.270760976188654 ], [ 9.324285186891046, 10.886596830355852, 21.145832928175025 ], [ 8.841101753108953, 1.2273779296441474, 0.016538621824977028 ], [ 10.316045069712754, 3.6354696574359386, 14.675502563811344 ], [ 11.783495210201938, 6.062660804141982, 9.773944349377592 ], [ 13.256780863663716, 8.48196477437045, 14.649211512393634 ], [ 14.718772999698867, 10.894561423161939, 19.525206060941734 ], [ 1.7287790131804985, 0.5205849712561766, 5.745785799611618 ], [ 3.1931429738293415, 2.939895331939074, 10.611785689375104 ], [ 4.6688733256314165, 5.365241434244964, 15.498586720065589 ], [ 6.136084295539694, 7.779810815391423, 20.379768318578197 ], [ 7.597826718087178, 10.271036105212534, 25.22653604334099 ], [ 2.2409268553330484, 1.707545953580848, 3.0852936427042144 ], [ 3.7130147262858446, 4.123311114766681, 7.969811751894577 ], [ 5.180667897089965, 6.5447625414003205, 12.851734822353515 ], [ 6.641340804850952, 8.967543172143085, 27.526926505685285 ], [ 8.12261063070726, 11.396959521784074, 22.638266304248262 ], [ 1.8774099247879856, 0.535430783503192, 0.6157707601997247 ], [ 3.3860973927297398, 2.946959512281718, 5.496196385952278 ], [ 4.85286537419956, 5.377029799595622, 10.375735660441958 ], [ 6.3240703667924505, 7.794268238295882, 25.044761244215337 ], [ 7.785134205716736, 10.224196168708605, 20.15982481110478 ], [ 5.150821247920738, 1.8619721190398981, 7.315041869106261 ], [ 6.619037396928217, 4.2834722648936, 12.191389957514916 ], [ 9.558918362210484, 9.130837802427598, 21.956037118551027 ], [ 8.091613471132746, 6.690902580315509, 17.079903699142868 ], [ 11.023599668549794, 11.544846783373064, 26.82434645528952 ], [ 6.415044310049392, 4.286432247146469, 7.52366688615561 ], [ 4.955605668040752, 1.8790967244369463, 2.642783966633812 ], [ 7.886998766702599, 6.7149238549402845, 12.398984884646113 ], [ 9.36291408471757, 9.131301055252601, 27.05872849354712 ], [ 10.831319851543507, 11.559506322641408, 22.169310418789916 ], [ 6.094823216724431, 3.1230405703318134, 5.0508555698358295 ], [ 4.60815904917142, 0.7124146055977226, 0.17871969221233072 ], [ 9.049126991671772, 7.955186956059119, 24.575177478958405 ], [ 7.568743071119571, 5.544138442247323, 9.929470037489379 ], [ 10.511849126947443, 10.392221729427852, 19.696025277715776 ], [ 8.607602287789517, 2.961839747572402, 8.990226421448975 ], [ 7.142920981450206, 0.5478307666269346, 4.121917084710484 ], [ 10.074907178867253, 5.40177496968449, 13.86635984085713 ], [ 11.547483253071784, 7.809205285106398, 18.754873582485086 ], [ 13.015699402079264, 10.230705430960102, 23.63122167089374 ], [ 7.6535378130525595, 1.7217530305721476, 1.4663462722842246 ], [ 10.597777578880429, 6.548539107752676, 21.016793502510623 ], [ 12.071697433275569, 8.969636979668186, 25.89540797016417 ], [ 9.11739365832823, 4.137490593940881, 6.371086061041598 ], [ 13.55836160082858, 11.380262944402276, 30.76754384778767 ], [ 7.334067088456494, 0.5544684373585913, -1.0069388687899181 ], [ 8.803606565282431, 2.961376494747398, 3.887535046452879 ], [ 10.2795218832974, 5.377753695059715, 18.54727865535389 ], [ 11.751476339950608, 7.806245302853531, 23.42259665384439 ], [ 13.210914981959249, 10.213580825563053, 28.30347957336619 ], [ 10.568693931912824, 1.8216414447874665, 5.719727496659012 ], [ 12.030436354460306, 4.312866734608577, 10.566495221421803 ], [ 13.497647324368584, 6.727436115755037, 15.447676819934413 ], [ 14.973377676170658, 9.152782218060926, 20.3344778506249 ], [ 16.4377416368195, 11.572092578743822, 25.200477740388383 ], [ 10.381386444283265, 1.868481381291393, 10.786438728895217 ], [ 11.84245028320755, 4.298409311704119, 5.901502295784668 ], [ 13.313655275800441, 6.715647750404377, 20.570527879558043 ], [ 14.780423257270263, 9.14571803771828, 25.450067154047723 ], [ 16.289110725212016, 11.557246766496807, 30.330492779800274 ], [ 10.04391001929274, 0.6957180282159257, 8.307997235751738 ], [ 11.525179845149049, 3.125134377856916, 3.419337034314716 ], [ 12.985852752910034, 5.54791500859968, 18.094528717646483 ], [ 14.453505923714156, 7.96936643523332, 22.976451788105425 ], [ 15.925593794666952, 10.385131596419152, 27.860969897295785 ] ]

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

[ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Fe", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2014-06-05 09:47:51

[ 0.09, 0.01, 0.1, 0.6, 0.2 ]

[]

-669.240176

[ -0.001, -0.001, -0.002, -0.001, -0.001, -0.001, -0.001, -0.002, -0.001, -0.001, -0.001, -0.001, -0.002, -0.001, -0.001, -0.001, -0.001, -0.002, -0.001, -0.001, 4.304, 2.718, 2.721, 2.718, 2.721, 2.721, 2.698, 2.698, 2.721, 2.721, 0.04, 0.035, 0.03, -0.396, 0.01, 0.01, -0.396, 0.03, 0.035, 0.04, 0.037, 0.037, 0.034, 0.036, 0.089, 0.04, 0.039, 0.039, 0.047, 0.073, 0.071, 0.039, 0.037, 0.049, 0.039, 0.038, 0.037, 0.04, 0.055, 0.038, 0.033, 0.033, 0.032, 0.05, 0.039, 0.039, 0.038, 0.059, 0.038, 0.036, 0.04, 0.038, 0.055, 0.037, 0.038, 0.036, 0.038, 0.039, 0.059, 0.038, 0.039, 0.05, 0.032, 0.033, 0.033, 0.089, 0.036, 0.034, 0.037, 0.037, 0.039, 0.049, 0.037, 0.039, 0.071, 0.073, 0.047, 0.039, 0.039, 0.04 ]

[]

30.777

4.503227

pbe

true

2e1d383a8095cd20924de8e064e86421_2_Sr20Fe1Co9Mo10O60

[ "Al", "Mg" ]

10

A3B2

Al2Mg3

Mg6 Al4

2

[ 1, 1, 1 ]

3

[ [ 8.34393596, 0, 0 ], [ 4.17196798, 7.22606051, 0 ], [ 4.17196798, 2.40868684, 3.54466699 ] ]

agm005218075

[ [ 6.8346000491658465, 7.2260605125, 2.6585002425 ], [ 11.184587905417077, 4.920153499323582, 2.6585002425 ], [ 7.012619925417077, 2.3059070156764188, 2.6585002425 ], [ 5.503284014582922, 4.714593850676419, 0.8861667475 ], [ 9.675251994582922, 7.328840334323582, 0.8861667475 ], [ 9.853271870834153, 2.4086868375, 0.8861667475 ], [ 12.51590398171968, 7.226060535326462, 1.3181835645672104 ], [ 8.34393600171968, 4.817373700326462, 3.0905170595672105 ], [ 4.17196793828032, 2.4086868146735383, 2.22648342543279 ], [ 8.34393591828032, 4.817373649673538, 0.45414993043278973 ] ]

[{"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"]}]

[ "Mg", "Mg", "Mg", "Mg", "Mg", "Mg", "Al", "Al", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.4, 0.6 ]

[ [ 0.31815487, 0, 0 ], [ 0, 0.31815487, 0 ], [ 0, 0, 0.5484329 ] ]

-23.71851

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

[ [ -0.00745461, 0, 0 ], [ 0.0037273, 0.00645588, 0 ], [ 0.0037273, -0.00645588, 0 ], [ -0.0037273, -0.00645588, 0 ], [ -0.0037273, 0.00645588, 0 ], [ 0.00745461, 0, 0 ], [ 0, 0, -0.00274685 ], [ 0, 0, -0.00274685 ], [ 0, 0, 0.00274685 ], [ 0, 0, 0.00274685 ] ]

0

5.069533

pbe

true

e494b3abb05379e74bb05cfaa98d7749_167_Mg6Al4

[ "Ba", "Nd", "Pr", "Te" ]

15

A8B3C3D

Ba3Nd3PrTe8

Ba3 Pr1 Nd3 Te8

4

[ 1, 1, 1 ]

3

[ [ 9.21773204, 0.002387, 0.00080076 ], [ -4.60680522, 7.9774979, -0.02809768 ], [ -0.00080822, -5.28685474, 8.04941618 ] ]

agm004700601

[ [ 0, 0, 0 ], [ -2.30340261, 3.98874895, -0.01404884 ], [ 2.3054634099999998, 3.98994245, -0.01364846 ], [ -0.00040411, -2.64342737, 4.02470809 ], [ 4.60846191, -2.64223387, 4.02510847 ], [ 2.3050593, 1.34651508, 4.01105963 ], [ -2.30380672, 1.3453215800000002, 4.01065925 ], [ 0.0004978684483619935, 2.6685794734394643, 2.1992344885263755 ], [ 4.6096207315516375, 0.02445068656053641, 5.822884771473624 ], [ 4.609578740913611, 2.631081352788304, 2.2008019171252355 ], [ 0.0005398590863878496, 0.06194880721169613, 5.821317342874765 ], [ 6.87827176589781, -1.2988210702791791, 2.213646693687835 ], [ -2.26815316589781, 3.99185123027918, 5.808472566312164 ], [ 2.3374937060344143, -1.300723531456769, 2.213737819379645 ], [ 2.2726248939655846, 3.9937536914567704, 5.808381440620354 ] ]

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

[ "Ba", "Ba", "Ba", "Pr", "Nd", "Nd", "Nd", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.06666666666666667, 0.5333333333333333 ]

[ [ 0.5688873, 0.00013652, -0.00037274 ], [ 0.00013649, 0.56630373, 0.00060549 ], [ -0.00037274, 0.00060551, 0.5998992 ] ]

-73.629572

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00003503, 0.00003161, -0.00062921 ], [ 0.00003503, -0.00003161, 0.00062921 ], [ -0.00001678, -0.00029575, -0.00262418 ], [ 0.00001678, 0.00029575, 0.00262418 ], [ -0.00088873, 0.00059737, -0.00296147 ], [ 0.00088873, -0.00059737, 0.00296147 ], [ 0.00062085, 0.00046564, -0.00283301 ], [ -0.00062085, -0.00046564, 0.00283301 ] ]

-0.000002

4.407763

pbe

true

cff738a7e0eafac98cb65c7a0b783c2c_166_Ba3Pr1Nd3Te8

[ "H", "Mn" ]

13

A9B4

H9Mn4

Mn4 H9

2

[ 1, 1, 1 ]

3

[ [ 5.14828046, 3e-8, 0 ], [ -2.57413983, 4.45854111, 0 ], [ 0, 0, 17.09061836 ] ]

agm2000117892

[ [ 4.25741398218802e-7, 4.458541080414588, 8.235435589484984 ], [ -1.2870699407413984, 2.229270599585411, 8.235435589484984 ], [ 1.2870703149999998, 2.2292705699999997, 8.235435760391168 ], [ 2.5741405527757886, 4.458541095414588, 8.854199547240764 ], [ 1.449488656859614, 0.836862470676303, 9.298652186594499 ], [ 3.6987920305235726, 0.8368625283688287, 9.298652186594499 ], [ 2.5741405570652267, 2.7848161709548687, 9.298652186594499 ], [ 1.2441757760925957e-7, 1.673724969045131, 9.298652186594499 ], [ -1.1246513747821667, 3.6216786562165826, 9.298652186594499 ], [ 1.1246520246231904, 3.621678669323697, 9.298652186594499 ], [ 2.924080700258483e-7, 2.972360764861804, 7.208033750398319 ], [ 2.574140363333336, 1.4861804197236073, 7.208033750398319 ], [ 0, 0, 7.320532574846835 ] ]

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

[ "Mn", "Mn", "Mn", "Mn", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

2023-11-16 06:57:59

[ 0.6923076923076923, 0.3076923076923077 ]

[ [ 3.4459662, 3.2e-7, 0 ], [ 3.2e-7, 3.4459653, 0 ], [ 0, 0, -1.0041304 ] ]

-64.059823

[ 2.584, 2.584, 2.584, 0.634, -0.023, -0.023, -0.023, -0.023, -0.023, -0.023, -0.033, -0.033, -0.003 ]

[ [ 0, 0, 0.00626895 ], [ 0, 0, 0.00626895 ], [ 0, 0, 0.00626895 ], [ 0, 0, 0.00140736 ], [ -0.00868311, -0.00501319, -0.01002609 ], [ 0.00868311, -0.00501319, -0.01002609 ], [ 0, 0.01002639, -0.01002609 ], [ 0, -0.01002639, -0.01002609 ], [ -0.00868311, 0.00501319, -0.01002609 ], [ 0.00868311, 0.00501319, -0.01002609 ], [ 0, 0, 0.00463343 ], [ 0, 0, 0.00463343 ], [ 0, 0, 0.03067548 ] ]

8.433191

5.106349

pbe

true

46a407562dc40acdc093401e7fe7dfa5_183_Mn4H9

[ "Co", "O", "V" ]

9

A6B2C

CoO6V2

Co1 O6 V2

3

[ 1, 1, 1 ]

3

[ [ 4.605402264, -1.765151066, 0 ], [ 4.605402264, 1.765151066, 0 ], [ -2.662165192, 0, 5.989170539 ] ]

oqmd-6325488

[ [ 0, 0, 0 ], [ 5.743650000000001, 3.0048894651621637e-17, 0.64392 ], [ 8.231469999999998, -8.544123318051164e-17, 1.7195 ], [ 1.6999499999999996, -5.884340799315762e-17, 2.61339 ], [ 4.848680000000001, 7.75866015649015e-17, 3.3757799999999993 ], [ -1.68284, -1.4701100721425352e-16, 4.269679999999999 ], [ 0.8049899999999995, -2.4626864228809086e-16, 5.34525 ], [ 6.56426, -1.0805615653531864e-16, 2.13327 ], [ -0.015620000000000031, -1.996307915260057e-16, 3.8559 ] ]

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

[ "Co", "O", "O", "O", "O", "O", "O", "V", "V" ]

2024-11-01 00:00:00

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ [ 50.14242678, 0, 2.54119962 ], [ 0, 49.49206576, 0 ], [ 2.54119962, 0, 45.76369694 ] ]

-63.4414

[ 2.688, 0.017, 0.007, -0.005, -0.005, 0.007, 0.017, 0.122, 0.122 ]

[ [ 0, 0, 0 ], [ 0.032217, 0, 0.006146 ], [ -0.005693, 0, -0.016975 ], [ -0.037974, 0, 0.054745 ], [ 0.037974, 0, -0.054745 ], [ 0.005693, 0, 0.016975 ], [ -0.032217, 0, -0.006146 ], [ 0.00368, 0, -0.044797 ], [ -0.00368, 0, 0.044797 ] ]

2.99998

null

pbe

false

b7811820b0ca46c2ba5c391a338b2a7c_12_V2Co1O6

[ "Be", "Ru", "Sc", "V" ]

20

A5B2C2D

Be2Ru5Sc2V

Sc4 Be4 V2 Ru10

4

[ 1, 1, 1 ]

3

[ [ 3.13955668, 0, 0 ], [ 0, 9.37799192, 0 ], [ 0, 0, 9.37799192 ] ]

agm005134767

[ [ 0, 6.307694102243115, 1.618698142243116 ], [ 0, 3.0702978177568836, 7.759293777756884 ], [ 0, 1.618698142243116, 3.0702978177568836 ], [ 0, 7.759293777756884, 6.307694102243115 ], [ 0, 1.1719696196207032, 5.860965579620703 ], [ 0, 8.206022300379297, 3.5170263403792963 ], [ 0, 5.860965579620703, 8.206022300379297 ], [ 0, 3.5170263403792963, 1.1719696196207032 ], [ 0, 0, 0 ], [ 0, 4.68899596, 4.68899596 ], [ 1.56977834, 1.9124582999018023, 0.647967193816844 ], [ 1.56977834, 7.465533620098197, 8.730024726183155 ], [ 1.56977834, 0.647967193816844, 7.465533620098197 ], [ 1.56977834, 6.601454259901802, 4.041028766183156 ], [ 1.56977834, 8.730024726183155, 1.9124582999018023 ], [ 1.56977834, 2.7765376600981977, 5.336963153816844 ], [ 1.56977834, 5.336963153816844, 6.601454259901802 ], [ 1.56977834, 4.041028766183156, 2.7765376600981977 ], [ 1.56977834, 4.68899596, 0 ], [ 1.56977834, 0, 4.68899596 ] ]

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

[ "Sc", "Sc", "Sc", "Sc", "Be", "Be", "Be", "Be", "V", "V", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru", "Ru" ]

2023-11-16 06:57:59

[ 0.2, 0.5, 0.2, 0.1 ]

[ [ 2.7051365, 0, 0 ], [ 0, 2.3640962, 0 ], [ 0, 0, 2.3640962 ] ]

-159.50702

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

[ [ 0, 0.00218485, 0.00218485 ], [ 0, -0.00218485, -0.00218485 ], [ 0, 0.00218485, -0.00218485 ], [ 0, -0.00218485, 0.00218485 ], [ 0, -0.00098748, -0.00098748 ], [ 0, 0.00098748, 0.00098748 ], [ 0, -0.00098748, 0.00098748 ], [ 0, 0.00098748, -0.00098748 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.0018762, -0.00011478 ], [ 0, -0.0018762, 0.00011478 ], [ 0, -0.00011478, -0.0018762 ], [ 0, 0.0018762, 0.00011478 ], [ 0, 0.00011478, 0.0018762 ], [ 0, -0.0018762, -0.00011478 ], [ 0, -0.00011478, 0.0018762 ], [ 0, 0.00011478, -0.0018762 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000264

17.240038

pbe

true

e301ed367dd426b0c4e51569fd788845_127_Sc4Be4V2Ru10

[ "Co", "Cr", "P", "S" ]

5

A2BCD

CoCrP2S

Cr1 Co1 P2 S1

4

[ 1, 1, 1 ]

3

[ [ 4.4253014, 0, 0 ], [ 0, 4.4253014, 0 ], [ 0, 0, 4.42945115 ] ]

agm001764444

[ [ 0, 0, 0 ], [ 0, 0, 2.214725575 ], [ 2.2126507, 2.2126507, 2.214725575 ], [ 0, 2.2126507, 0 ], [ 2.2126507, 0, 0 ] ]

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

[ "Cr", "S", "Co", "P", "P" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 2.479046, 0, 0 ], [ 0, 2.479046, 0 ], [ 0, 0, 2.5337973 ] ]

-27.770831

[ -0.913, -0.009, 1.96, 0.02, 0.02 ]

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

1.038582

6.160431

pbe

true

02c311a1319e9fdc4713a7f89251b900_123_Cr1Co1P2S1

[ "Er", "In", "La" ]

6

A3B2C

Er3InLa2

La2 Er3 In1

3

[ 1, 1, 1 ]

3

[ [ 4.99652154, 0, 0 ], [ 0, 4.67556777, -1.58089296 ], [ 0, 0.05773317, 7.87530467 ] ]

agm005822998

[ [ 0, 3.1385028515102373, 1.577718727324913 ], [ 0, 1.5947980884897623, 4.716692982675088 ], [ 2.49826077, 0.7698807672062666, 2.2769675147481387 ], [ 2.49826077, 2.337783885, -0.79044648 ], [ 2.49826077, 3.9634201727937333, 4.017444195251862 ], [ 0, 0, 0 ] ]

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

[ "La", "La", "Er", "Er", "Er", "In" ]

2023-11-16 06:57:59

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

[ [ 1.6246998, 0, 0 ], [ 0, 1.6541231, -0.03891265 ], [ 0, -0.03891265, 1.5521941 ] ]

-27.071745

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

[ [ 0, 0.00105178, 0.0031107 ], [ 0, -0.00105178, -0.0031107 ], [ 0, -0.00126647, -0.00374564 ], [ 0, 0, 0 ], [ 0, 0.00126647, 0.00374564 ], [ 0, 0, 0 ] ]

0.000341

7.483267

pbe

true

5d6d11ba4557ce98ad776f6648b84c58_65_La2Er3In1

[ "Ag", "Si", "Te" ]

12

A6B5C

Ag5SiTe6

Si1 Ag5 Te6

3

[ 1, 1, 1 ]

3

[ [ 7.25964991, 0.29523739, 0 ], [ 2.33073678, 6.86297574, 0 ], [ 1.16536839, 3.43148787, 6.20114712 ] ]

agm003675550

[ [ 0, 0, 0 ], [ 4.795194498714706, 3.5791099621729914, 4.281109563604927 ], [ 8.425019477022074, 3.7267287258027486, 2.171201253944066 ], [ 4.795193345, 3.579106565, 0 ], [ 2.330735602977926, 6.862972274197252, 4.029945866055933 ], [ 5.960560581285295, 7.01059103782701, 1.920037556395073 ], [ 5.9121435205496855, 1.7157304410604866, 1.9421236860006073 ], [ 3.6782431694503153, 5.442482688939514, 1.9421236860006073 ], [ 3.272602533215127, 5.2978259003148915, 6.20114712 ], [ 7.483152546784873, 5.291875099685109, 0 ], [ 7.077511910549686, 5.147218311060487, 4.259023433999393 ], [ 4.8436115594503155, 8.873970558939513, 4.259023433999393 ] ]

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

[ "Si", "Ag", "Ag", "Ag", "Ag", "Ag", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.4166666666666667, 0.08333333333333333, 0.5 ]

[ [ 1.5839635, -0.06878282, 0 ], [ -0.06878325, 1.5955144, 0 ], [ 0, 0, 1.6016243 ] ]

-38.519139

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

[ [ 0, 0, 0 ], [ 0, 0, 0.00454118 ], [ 0, 0, 0.00409015 ], [ 0, 0, 0 ], [ 0, 0, -0.00409015 ], [ 0, 0, -0.00454118 ], [ -0.0003633, -0.00348666, -0.00209236 ], [ 0.0003633, 0.00348666, -0.00209236 ], [ -0.0030908, -0.00432467, 0 ], [ 0.0030908, 0.00432467, 0 ], [ -0.0003633, -0.00348666, 0.00209236 ], [ 0.0003633, 0.00348666, 0.00209236 ] ]

-0.000018

4.845672

pbe

true

12711d2a84788a233e9d89c8ac5d03e8_12_Si1Ag5Te6

[ "Cr", "Hf", "O", "Pa" ]

18

A6BCD

CrHfO6Pa

Hf2 Pa2 Cr2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.53207574, 0, 0 ], [ -2.76603787, 4.79091813, 0 ], [ 0, 0, 8.64958674 ] ]

agm005083487

[ [ 2.7660378976603788, 1.5969726940302726, 2.162396685 ], [ -2.766037886382799e-8, 3.193945435969727, 6.487190055 ], [ -2.766037886382799e-8, 3.193945435969727, 2.162396685 ], [ 2.7660378976603788, 1.5969726940302726, 6.487190055 ], [ 0, 0, 0 ], [ 0, 0, 4.32479337 ], [ 1.917969497322095, 3.1939252662043995, 1.0989610473333966 ], [ 4.573076303677863, 1.5329403964014772, 1.0989610473333966 ], [ -0.9589700609999576, 4.726875244442137, 5.423754417333397 ], [ -1.8070384336778629, 3.2579777335985223, 7.550625692666603 ], [ 0.958999436322137, 1.5329403964014772, 3.2258323226666037 ], [ 3.6141062426779054, 3.1939252662043995, 3.2258323226666037 ], [ 0.9589700609999572, 4.726875244442137, 7.550625692666603 ], [ 3.7250079309999578, 0.06404288555786279, 3.2258323226666037 ], [ -0.8480683726779054, 1.5969928637956001, 5.423754417333397 ], [ 1.8070678090000423, 0.06404288555786279, 1.0989610473333966 ], [ 1.8070384336778629, 3.2579777335985223, 5.423754417333397 ], [ 0.8480683726779055, 1.5969928637956001, 7.550625692666603 ] ]

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

[ "Hf", "Hf", "Pa", "Pa", "Cr", "Cr", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.1111111111111111, 0.6666666666666666, 0.1111111111111111 ]

[ [ 0.47636497, 0, 0 ], [ 0, 0.47636497, 0 ], [ 0, 0, 1.3211939 ] ]

-165.374026

[ 0.007, 0.007, 0.026, 0.026, 3.008, 3.008, -0.024, -0.024, -0.024, -0.024, -0.024, -0.024, -0.024, -0.024, -0.024, -0.024, -0.024, -0.024 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00037642, 0.00071877, 0.00230073 ], [ 0.00043426, -0.00068537, 0.00230073 ], [ -0.00081068, 0.00003339, 0.00230073 ], [ -0.00043426, 0.00068537, -0.00230073 ], [ -0.00043426, -0.00068537, -0.00230073 ], [ -0.00037642, 0.00071877, -0.00230073 ], [ 0.00081068, 0.00003339, -0.00230073 ], [ 0.00081068, -0.00003339, -0.00230073 ], [ 0.00037642, -0.00071877, 0.00230073 ], [ -0.00081068, -0.00003339, 0.00230073 ], [ 0.00043426, 0.00068537, 0.00230073 ], [ -0.00037642, -0.00071877, -0.00230073 ] ]

5.992344

0

pbe

true

d1b30cd1a1223f97868e9f6973cc6b4f_163_Hf2Pa2Cr2O12

[ "F", "In", "Ta", "Zr" ]

5

A2BCD

FInTa2Zr

Zr1 Ta2 In1 F1

4

[ 1, 1, 1 ]

3

[ [ 4.3782739, 0, 0 ], [ 0, 4.618601, 0 ], [ 0, 0, 4.3782739 ] ]

agm001491845

[ [ 0, 0, 0 ], [ 2.18913695, 2.3093005, 2.18913695 ], [ 0, 2.3093005, 0 ], [ 0, 0, 2.18913695 ], [ 2.18913695, 0, 0 ] ]

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

[ "F", "In", "Zr", "Ta", "Ta" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 2.425928, 0, 0 ], [ 0, 1.5054287, 0 ], [ 0, 0, 2.425928 ] ]

-37.197471

[ 0, 0, 0, 0, 0 ]

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

0

5.40367

pbe

true

490769a6522c2ef739df861799cbaa12_123_Zr1Ta2In1F1

[ "Mo", "O" ]

6

A2B

MoO2

Mo2 O4

2

[ 1, 1, 1 ]

3

[ [ 17.10707262, 0, 0 ], [ -8.55353631, 14.81515948, 0 ], [ 0, 0, 5.2004388 ] ]

agm1000006688

[ [ 4.25783062560966, 7.993607003178121, 5.2003807631029915 ], [ 4.297736550516422, 6.821656331089834, 2.600199014279904 ], [ 5.627265987710935, 9.02495751540496, 0.000130635022656 ], [ 2.9251522895579845, 5.79461288202702, 2.6002422299263315 ], [ 2.818247883300802, 8.92437117532826, 5.200400160739716 ], [ 5.734375593304195, 5.8862735329718054, 2.6001777964896 ] ]

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

[ "Mo", "Mo", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.6666666666666666 ]

[ [ -0.13034171, -0.00100533, 0 ], [ -0.00100533, -0.12204076, 0 ], [ 0, 0, 0.08105827 ] ]

-36.698008

[ -0.003, 0.004, 0, 0, 0, 0 ]

[ [ -0.0001437, 0.00227935, 0 ], [ -0.00106154, -0.00230523, 0 ], [ 0.00172914, 0.00067918, 0 ], [ -0.00131746, -0.0021221, 0 ], [ -0.00094283, 0.00319811, 0 ], [ 0.0017364, -0.00172932, 0 ] ]

0.000229

-0.099994

pbe

true

a07cc64e3aa36ddfbe9158c18a23d3a0_11_Mo2O4

[ "Re", "Sb" ]

4

AB

ReSb

Re2 Sb2

2

[ 1, 1, 1 ]

3

[ [ 3.01828355, 0, 0 ], [ 0, 4.23020055, 0 ], [ 0, 0, 5.76707753 ] ]

agm004412734

[ [ 0, 0, 0.0819382915215882 ], [ 1.509141775, 2.115100275, 4.243369798307636 ], [ 0, 0, 3.162576735141139 ], [ 1.509141775, 2.115100275, 1.1627314123588608 ] ]

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

[ "Re", "Re", "Sb", "Sb" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 7.592076, 0, 0 ], [ 0, 8.069183, 0 ], [ 0, 0, 8.516938 ] ]

-30.783188

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00399272 ], [ 0, 0, 0.00399272 ], [ 0, 0, -0.00629004 ], [ 0, 0, 0.00629004 ] ]

0.000002

1.924432

pbe

true

7ecbfffa785143a90cfb0e596da41842_59_Re2Sb2

[ "La", "S", "Ti" ]

14

A4B2C

La2S4Ti

La4 Ti2 S8

3

[ 1, 1, 1 ]

3

[ [ 6.87557634, 0, 0.08376125 ], [ 0, 6.34834396, 0 ], [ -2.43335417, 0, 7.60262592 ] ]

agm003446028

[ [ 4.889038785568246, 4.76125797, 0.5090817877329599 ], [ -0.44681661556824587, 1.58708599, 7.177305382267041 ], [ 0.6214456571000306, 1.58708599, 3.34773504199578 ], [ 3.8207765128999696, 4.76125797, 4.338652128004221 ], [ 1.2751921810377604, 4.76125797, 1.4796166012770102 ], [ 3.1670299889622395, 1.58708599, 6.20677056872299 ], [ 2.8540733124788953, 3.143355213914972, 1.9912948221674605 ], [ -1.7209277171035817, 4.76125797, 6.8392856994189195 ], [ 6.1631498871035815, 1.58708599, 0.8471014705810808 ], [ 2.8540733124788953, 0.030816766085028, 1.9912948221674605 ], [ 4.946075083554379, 1.58708599, 4.733303401988713 ], [ 1.588148857521105, 6.317527193914972, 5.69509234783254 ], [ 1.588148857521105, 3.204988746085028, 5.69509234783254 ], [ -0.503852913554378, 4.76125797, 2.9530837680112874 ] ]

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

[ "La", "La", "La", "La", "Ti", "Ti", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.5714285714285714, 0.14285714285714285 ]

[ [ 0.47934514, 0, 0.00999376 ], [ 0, 0.40570468, 0 ], [ 0.00999382, 0, 0.40011242 ] ]

-93.455441

[ 0.069, 0.069, 0.075, 0.075, 0.545, 0.545, -0.008, -0.013, -0.013, -0.008, -0.014, -0.008, -0.008, -0.014 ]

[ [ 0.00312371, 0, -0.00004393 ], [ -0.00312371, 0, 0.00004393 ], [ 0.00063935, 0, -0.00173707 ], [ -0.00063935, 0, 0.00173707 ], [ -0.00156359, 0, -0.00358095 ], [ 0.00156359, 0, 0.00358095 ], [ -0.00104389, 0.00010014, -0.0008512 ], [ -0.00032307, 0, 0.00054718 ], [ 0.00032307, 0, -0.00054718 ], [ -0.00104389, -0.00010014, -0.0008512 ], [ 0.00042707, 0, 0.00035365 ], [ 0.00104389, 0.00010014, 0.0008512 ], [ 0.00104389, -0.00010014, 0.0008512 ], [ -0.00042707, 0, -0.00035365 ] ]

1.897823

10.621964

pbe

true

bd1307c10eccfb2c966d60d84736d512_11_La4Ti2S8

[ "C", "Na", "Pd" ]

10

A3BC

CNaPd3

C1 Na1 Pd3

3

[ 1, 1, 1 ]

3

[ [ 5.636638048, 0, 0 ], [ -2.818319024, 4.881471741, 0 ], [ 0, 0, 5.429939219 ] ]

oqmd-9951772

[ [ 2.81832, 1.62716, 2.71497 ], [ -2.9996934756504843e-16, 3.25431, 2.71497 ], [ 0, 0, 0 ], [ 0, 0, 2.71497 ], [ 2.8183199999999995, 0, 1.3619600000000005 ], [ -1.4091618961679369, 2.44074, 1.3619600000000005 ], [ 1.4091599999999995, 2.44074, 1.3619600000000005 ], [ 2.8183199999999995, 0, 4.06798 ], [ -1.4091618961679369, 2.44074, 4.06798 ], [ 1.4091599999999995, 2.44074, 4.06798 ] ]

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

[ "C", "C", "Na", "Na", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]

2024-11-01 00:00:00

[ 0.2, 0.2, 0.6 ]

[ [ 6.60054881, 0, 0 ], [ 0, 6.60054881, 0 ], [ 0, 0, 6.57065272 ] ]

-51.3138

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.050421 ], [ 0, 0, 0.050421 ], [ 0, 0, 0.050421 ], [ 0, 0, -0.050421 ], [ 0, 0, -0.050421 ], [ 0, 0, -0.050421 ] ]

null

pbe

true

5fd991da50225d69e52bfcf9f8df3330_191_Na2Pd6C2

[ "Co", "Dy", "Th" ]

3

ABC

CoDyTh

Co1 Dy1 Th1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.336744, 3.336744 ], [ 3.336744, 0, 3.336744 ], [ 3.336744, 3.336744, 0 ] ]

oqmd-5269167

[ [ 1.6683699999999984, 1.6683699999999984, 1.6683699999999984 ], [ 5.005119999999997, 5.005119999999997, 5.005119999999997 ], [ 0, 0, 0 ] ]

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

[ "Co", "Dy", "Th" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 5.48645747, 0, 0 ], [ 0, 5.48645747, 0 ], [ 0, 0, 5.48645747 ] ]

-16.7044

[ -0.009, 0.002, 0.002 ]

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

-0.006741

null

pbe

true

8a83b62f219b492f06d59763a9eb8edf_216_Dy1Th1Co1

[ "Cr", "H", "Mn" ]

16

A2BC

CrHMn2

Mn8 Cr4 H4

3

[ 1, 1, 1 ]

3

[ [ 4.13070523, 0.00002824, -0.00000187 ], [ 0.00002727, 4.38960374, -0.0019415 ], [ -0.00000359, 0.00360332, 7.74461366 ] ]

agm003630782

[ [ 3.14919045474923, 4.032926003501983, 7.083438217357705 ], [ 0.9815384552507698, 0.36030929649801763, 0.6592320726422948 ], [ 1.0838059028729123, 2.5568688202282823, 4.530715583597831 ], [ 3.046923007127088, 1.8363664797717179, 3.2119547064021687 ], [ 3.149193223683206, 1.8352107934497035, 0.6586070241042803 ], [ 0.9815356863167942, 2.5580245065502965, 7.08406326589572 ], [ 1.0838070474575183, 0.3614216144556, 3.2125952488207483 ], [ 3.0469218625424817, 4.0318136855444004, 4.530075041179251 ], [ 1.0325676880105255, 2.4621739093474972, 1.9350025397516768 ], [ 3.0981612219894745, 1.9310613906525032, 5.807667750248323 ], [ 3.0979129889756445, 4.124057502089986, 1.9345478525462279 ], [ 1.0328159210243555, 0.269177797910014, 5.808122437453772 ], [ 4.1306964909072486, 1.0994769389588774, 4.508608074009085 ], [ 0.0000324190927519, 3.2937583610411227, 3.2340622159909147 ], [ 2.0653635321110984, 1.1007799334354929, 7.1071085327469605 ], [ 2.0653653778889023, 3.292455366564507, 0.6355617572530396 ] ]

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

[ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Cr", "Cr", "Cr", "Cr", "H", "H", "H", "H" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 9.030949, 0.00011575, -0.00000846 ], [ 0.00011575, 8.690665, -0.01516614 ], [ -0.00000846, -0.01494366, 9.154657 ] ]

-124.37315

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

[ [ -0.00863031, 0.00374434, 0.0008463 ], [ 0.00863031, -0.00374434, -0.0008463 ], [ -0.00863035, -0.00374446, -0.00084629 ], [ 0.00863035, 0.00374446, 0.00084629 ], [ -0.00902311, 0.00219124, -0.00019953 ], [ 0.00902311, -0.00219124, 0.00019953 ], [ -0.00902314, -0.00219136, 0.00019954 ], [ 0.00902314, 0.00219136, -0.00019954 ], [ 0.00020347, 0.00734472, 0.00142533 ], [ -0.00020347, -0.00734472, -0.00142533 ], [ 0.00020338, -0.00734472, -0.00142533 ], [ -0.00020338, 0.00734472, 0.00142533 ], [ -0.00000406, 0.0005439, 0.00241727 ], [ 0.00000406, -0.0005439, -0.00241727 ], [ -0.00000407, -0.0005439, -0.00241727 ], [ 0.00000407, 0.0005439, 0.00241727 ] ]

-0.000544

19.816477

pbe

true

d917d8177e67e8b92a2c8062642629be_52_Mn8Cr4H4

[ "Mo", "Ru", "V" ]

4

A2BC

Mo2RuV

Mo2 Ru1 V1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.088484603, 3.088484603 ], [ 3.088484603, 0, 3.088484603 ], [ 3.088484603, 3.088484603, 0 ] ]

oqmd-7238506

[ [ 1.5442399999999998, 1.5442399999999998, 1.5442399999999998 ], [ 3.0884799999999997, 3.0884799999999997, 3.0884799999999997 ], [ 0, 0, 0 ], [ 4.632729999999999, 4.632729999999999, 4.632729999999999 ] ]

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

[ "Mo", "Mo", "Ru", "V" ]

2024-11-01 00:00:00

[ 0.5, 0.25, 0.25 ]

[ [ 1.02483412, 0, 0 ], [ 0, 1.02483412, 0 ], [ 0, 0, 1.02483412 ] ]

-39.9782

[ 0.001, -0.001, 0, 0.007 ]

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

0.012524

null

pbe

false

56e257694acaa18541d7589d1586b8f0_216_V1Mo2Ru1

[ "B", "Ce", "Ir" ]

80

A12B5C3

B12Ce3Ir5

Ce12 B48 Ir20

3

[ 1, 1, 1 ]

3

[ [ 12.20476279, 0, 0 ], [ -4.06825426, 11.5067607, 0 ], [ -4.06825426, -5.75338035, 9.96514708 ] ]

agm001166238

[ [ 7.119444962499999, 3.5958627187499994, 1.245643385 ], [ 7.11944496375, 7.910897981249999, 1.245643385 ], [ -1.01706356125, 5.0342078062499995, 6.228216925 ], [ 1.0170635675000002, -0.71917254375, 3.7369301549999996 ], [ 9.15357209375, 0, 2.49128677 ], [ 1.0170635687499998, 5.75338035, 2.49128677 ], [ 3.0511907012500012, -2.220446049250313e-16, 7.473860309999999 ], [ -5.08531782375, 5.75338035, 7.473860309999999 ], [ 3.0511907025, 6.47255289375, 6.228216925 ], [ 5.08531783125, 0.71917254375, 3.7369301549999996 ], [ -3.0511906937499997, -2.1575176312499997, 8.719503695 ], [ -3.0511906924999996, 2.15751763125, 8.719503695 ], [ -1.0170635637499998, 2.8766901749999993, 2.49128677 ], [ -2.03412713, 5.75338035, 0 ], [ 0, 0, 0 ], [ 3.0511906987499997, 2.1575176312499997, 1.245643385 ], [ 4.068254265, -2.876690175, 4.98257354 ], [ 4.068254265, 5.75338035, 0 ], [ -3.0511906937499997, 6.472552893749999, 3.7369301549999996 ], [ 5.0853178324999995, -3.59586271875, 8.719503695 ], [ 5.0853178324999995, 5.0342078062499995, 3.7369301549999996 ], [ 1.0170635687499994, -2.876690175, 7.473860309999999 ], [ 3.0511907012500012, 8.630070524999999, 2.49128677 ], [ 2.0341271350000003, 2.876690175, 4.98257354 ], [ 6.102381395, 0, 0 ], [ -2.03412713, -2.876690175, 4.98257354 ], [ -1.0170635624999997, 0.7191725437499997, 6.228216925 ], [ -1.0170635624999997, 9.349243068749999, 1.245643385 ], [ -4.06825426, 2.876690175, 4.98257354 ], [ 7.11944496375, -0.71917254375, 6.228216925 ], [ 1.017063571250001, 3.5958627187499994, 8.719503695 ], [ 5.08531783375, 2.8766901750000002, 7.473860309999999 ], [ 3.5695159109845873, -4.519033502441788, 9.474820488303617 ], [ 0.4987383992059136, 3.06922837169023, 3.6684344175912074 ], [ -2.574231331478455, 2.7134021064753653, 3.6177719087908997 ], [ 4.608358466478455, 1.1003088496653706, 0.8238124310609396 ], [ 1.3821699034399766, 3.3815685745366717, 6.837701762905481 ], [ -2.7274501268312883, 6.199758723340692, 1.855128222905482 ], [ -1.494022965573662, 7.366473549276192, 4.44158443950331 ], [ -2.574231249286676, 10.406451965402235, 0.8238124310609396 ], [ 4.720211498421641, -3.381568574536672, 6.837701762905481 ], [ 4.761577263692904, 5.307001976659306, 1.855128222905482 ], [ 6.601119754015413, 3.9184988834017846, 4.15876110893906 ], [ 2.532865534205915, 4.519033387374181, 9.474820488303617 ], [ -3.4162971491180283, 4.735717543318701, 4.492246948303618 ], [ 3.374931388897605, 3.9236029947792868, 0.5409891004966896 ], [ -4.5669926962071905, 7.588261701530608, 4.15876110893906 ], [ 2.5328655712071906, -2.684152093377376, 6.296712662408792 ], [ -0.6519572315600242, 1.35414896878203, 1.3648016312091 ], [ 3.3749312681687127, 7.136779331880018, 1.3141391224087922 ], [ 4.60835842942634, 8.793358708592239, 3.6177719087908997 ], [ -1.340804253897604, 4.36998136811998, 1.3141391224087922 ], [ 1.3821700241180288, -4.3992313812179695, 8.6003454487909 ], [ 3.5281501457133246, 4.1402870356562005, 4.44158443950331 ], [ 5.45042416657836, 6.771043156681298, 4.492246948303618 ], [ 5.409058401307097, -1.8297773552207126, 9.42415797950331 ], [ 0.5401041242866761, 1.613093314343798, 5.5235626404966895 ], [ -1.3821698965783593, -1.0176628066812974, 5.472900131696382 ], [ -1.3408041313070946, 7.583157705220712, 0.5409891004966896 ], [ -0.5401041594263373, -3.0399783585922404, 6.347375171209099 ], [ 2.686084245881972, 10.15261173121797, 1.3648016312091 ], [ 5.409058523897605, 1.3833989818800199, 8.651007957591206 ], [ 0.6933230018312887, -1.3833989818800194, 8.651007957591206 ], [ 1.5353886987928094, 8.437532443377377, 3.6684344175912074 ], [ 4.720211501560025, 4.39923138121797, 8.6003454487909 ], [ 8.635246966207191, -1.8348813515306084, 5.806385971060939 ], [ 7.484551419118029, 1.0176628066812974, 5.472900131696382 ], [ 1.5353887357940867, 1.2343469626258181, 0.490326591696382 ], [ 0.6933228811023965, 1.829777355220713, 9.42415797950331 ], [ -0.6519572284216405, 9.134948924536673, 3.1274453170945176 ], [ -0.693322993692905, 0.44637837334069286, 8.110018857094518 ], [ -2.5328654840154115, 1.8348814665982154, 5.806385971060939 ], [ 6.6424855192866765, -4.6530716154022365, 9.14133464893906 ], [ 5.562277235573661, -1.613093199276192, 5.5235626404966895 ], [ -0.5401041964784549, 4.653071500334629, 9.14133464893906 ], [ 6.79570439683129, -0.4463783733406935, 8.110018857094518 ], [ 2.6860843665600243, 2.3718117754633274, 3.1274453170945176 ], [ 6.642485601478457, 3.039978243524634, 6.347375171209099 ], [ 3.5695158707940853, 2.6841519783097696, 6.296712662408792 ], [ 0.4987383590154121, 10.272413852441789, 0.490326591696382 ] ]

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

[ "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ce", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B" ]

2023-11-16 06:57:59

[ 0.6, 0.15, 0.25 ]

[ [ 0.4922736, 0, 0 ], [ 0, 0.4922736, 0 ], [ 0, 0, 0.4922736 ] ]

-540.210905

[ 0.992, 0.992, 0.992, 0.992, 0.992, 0.992, 0.992, 0.992, 0.992, 0.992, 0.992, 0.992, -0.03, 0.027, 0.027, -0.03, 0.027, 0.027, -0.03, -0.03, -0.03, -0.03, -0.03, 0.027, 0.027, 0.027, -0.03, -0.03, 0.027, -0.03, -0.03, -0.03, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00037107, -0.00235406, -0.00365829 ], [ -0.00037107, -0.0043452, 0.00020953 ], [ 0.00200096, 0.0031927, 0.00220572 ], [ -0.00200096, -0.00031386, -0.00386782 ], [ 0.00234312, -0.00338559, 0.00145257 ], [ 0.003973, -0.00108058, 0.00145257 ], [ -0.00200096, 0.00350656, -0.0016621 ], [ 0.00200096, 0.00031386, -0.00386782 ], [ -0.00234312, 0.00338559, 0.00145257 ], [ -0.003973, 0.00108058, 0.00145257 ], [ -0.00037107, 0.00199114, 0.00386782 ], [ -0.00037107, 0.00235406, -0.00365829 ], [ -0.00234312, -0.00043483, -0.00365829 ], [ 0.003973, -0.00071767, 0.0016621 ], [ 0.00037107, -0.00199114, 0.00386782 ], [ -0.00037107, -0.0043452, -0.00020953 ], [ 0.00234312, 0.00295076, -0.00220572 ], [ 0.003973, 0.00179825, -0.00020953 ], [ -0.00200096, -0.0031927, 0.00220572 ], [ -0.003973, -0.00179825, -0.00020953 ], [ 0.00234312, 0.00295076, 0.00220572 ], [ 0.00200096, -0.00350656, -0.0016621 ], [ 0.00234312, 0.00043483, -0.00365829 ], [ 0.003973, -0.00071767, -0.0016621 ], [ -0.00200096, 0.00350656, 0.0016621 ], [ -0.00234312, -0.00043483, 0.00365829 ], [ -0.003973, 0.00071767, 0.0016621 ], [ 0.00200096, 0.0031927, -0.00220572 ], [ -0.00234312, -0.00295076, -0.00220572 ], [ 0.003973, 0.00179825, 0.00020953 ], [ -0.003973, -0.00179825, 0.00020953 ], [ 0.00037107, 0.0043452, 0.00020953 ], [ -0.00234312, -0.00295076, 0.00220572 ], [ -0.00037107, 0.00199114, -0.00386782 ], [ 0.00234312, 0.00043483, 0.00365829 ], [ 0.00037107, -0.00235406, 0.00365829 ], [ -0.003973, 0.00071767, -0.0016621 ], [ 0.00234312, -0.00338559, -0.00145257 ], [ 0.003973, -0.00108058, -0.00145257 ], [ 0.00037107, -0.00199114, -0.00386782 ], [ -0.00200096, -0.00031386, 0.00386782 ], [ 0.00200096, -0.00350656, 0.0016621 ], [ 0.00200096, 0.00031386, 0.00386782 ], [ -0.003973, 0.00108058, -0.00145257 ], [ -0.00234312, 0.00338559, -0.00145257 ], [ -0.00200096, -0.0031927, -0.00220572 ], [ 0.00037107, 0.0043452, -0.00020953 ], [ -0.00037107, 0.00235406, 0.00365829 ] ]

14.582636

94.64423

pbe

true

2665491cd1d7c86cd9d8b4ea7c2656ba_230_Ce12B48Ir20

[ "Rh", "Th", "Tm" ]

9

A6B2C

Rh6Th2Tm

Tm1 Th2 Rh6

3

[ 1, 1, 1 ]

3

[ [ 3.96731533, 0.0000744, -0.15325837 ], [ 0.00013496, 8.07650732, -0.00042942 ], [ -1.75738747, -4.03860066, 5.96764804 ] ]

agm003491671

[ [ 0, 0, 0 ], [ 2.0579634500137565, 4.038335123010231, 1.8960101756788743 ], [ 0.1520993699862432, -0.00035406301023211165, 3.917950074321126 ], [ 0.07429859916904605, 2.0357463820847626, 1.9470692211586835 ], [ 2.135591848036049, -2.0027630092062814, 3.867356297118921 ], [ 2.135764220830954, 2.002234677915236, 3.8668910288413167 ], [ 0.22623091065594442, -1.9844366010311694, 5.8908882944790095 ], [ 0.07447097196395028, 6.04074406920628, 1.9466039528810797 ], [ 1.9838319093440553, 6.022417661031168, -0.0769280444790087 ] ]

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

[ "Tm", "Th", "Th", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]

[ [ 7.3497667, -0.00486625, -0.2905407 ], [ -0.00486676, 7.3727374, 0.00456693 ], [ -0.29054126, 0.00456691, 7.32053 ] ]

-67.800726

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

[ [ 0, 0, 0 ], [ -0.00040458, -0.00147583, 0.00038751 ], [ 0.00040458, 0.00147583, -0.00038751 ], [ 0.00010167, 0.0076576, -0.00034346 ], [ 0.00106202, 0.0075403, -0.00117326 ], [ -0.00010167, -0.0076576, 0.00034346 ], [ 0.00023371, 0.00226644, 0.00082638 ], [ -0.00106202, -0.0075403, 0.00117326 ], [ -0.00023371, -0.00226644, -0.00082638 ] ]

-0.000012

5.895519

pbe

true

fe884f026a91d8d76eaa298957970c90_71_Tm1Th2Rh6

[ "Be", "Ru", "Sc" ]

10

A2B2C

Be2Ru2Sc

Sc2 Be4 Ru4

3

[ 1, 1, 1 ]

3

[ [ 6.67808676, 0, 0 ], [ 0, 6.67808676, 0 ], [ 0, 0, 2.92375375 ] ]

agm002961707

[ [ 0, 0, 0 ], [ 3.33904338, 3.33904338, 0 ], [ 2.3323708848676863, 5.671414264867686, 0 ], [ 5.671414264867686, 4.345715875132314, 0 ], [ 4.345715875132314, 1.006672495132314, 0 ], [ 1.006672495132314, 2.3323708848676863, 0 ], [ 0.8942297418447409, 4.233273121844741, 1.461876875 ], [ 4.233273121844741, 5.78385701815526, 1.461876875 ], [ 5.78385701815526, 2.444813638155259, 1.461876875 ], [ 2.444813638155259, 0.8942297418447409, 1.461876875 ] ]

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

[ "Sc", "Sc", "Ru", "Ru", "Ru", "Ru", "Be", "Be", "Be", "Be" ]

2023-11-16 06:57:59

[ 0.4, 0.4, 0.2 ]

[ [ -0.17143176, 0, 0 ], [ 0, -0.17143176, 0 ], [ 0, 0, 1.361394 ] ]

-66.451679

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00667642, 0.00667642, 0 ], [ 0.00667642, -0.00667642, 0 ], [ -0.00667642, -0.00667642, 0 ], [ -0.00667642, 0.00667642, 0 ], [ -0.01327387, -0.01327387, 0 ], [ -0.01327387, 0.01327387, 0 ], [ 0.01327387, 0.01327387, 0 ], [ 0.01327387, -0.01327387, 0 ] ]

0

7.959657

pbe

true

aff451301580c9d7a5595be69c7c3551_127_Sc2Be4Ru4

[ "Bi", "Cs", "Sb" ]

20

A2B2C

Bi2CsSb2

Cs4 Bi8 Sb8

3

[ 1, 1, 1 ]

3

[ [ 5.85806274, -3e-8, 0 ], [ 0.00000101, 10.63442359, 0 ], [ 0, 0, 13.01487795 ] ]

agm005896949

[ [ 1.464515936715624, 2.65034709029577, 11.017520421927863 ], [ 4.393547308284376, 2.66686467470423, 4.510081446927863 ], [ 4.393547813284376, 7.98407646970423, 1.9973575280721376 ], [ 1.464516441715624, 7.967558885295771, 8.50479650307214 ], [ 4.393547497254598, 4.656557139887066, 8.363320354697134 ], [ 1.4645157477454016, 0.6606546251129344, 1.8558813796971345 ], [ 1.4645162527454016, 5.977866420112934, 4.651557595302865 ], [ 4.393548002254598, 9.973768934887067, 11.158996570302866 ], [ 1.4645157977294936, 1.1869437410431625, 7.2297268279301665 ], [ 4.393547447270507, 4.130268023956838, 0.7222878529301655 ], [ 4.393547952270507, 9.447479818956838, 5.785151122069834 ], [ 1.4645163027294936, 6.504155536043163, 12.292590097069835 ], [ 4.393547131687614, 0.8074540012013048, 8.366391605595776 ], [ 1.4645161133123867, 4.509757763798696, 1.8589526305957755 ], [ 1.4645166183123868, 9.826969558798696, 4.648486344404225 ], [ 4.393547636687614, 6.124665796201305, 11.155925319404226 ], [ 1.4645160817775809, 4.177723622506034, 7.272089214467179 ], [ 4.3935471632224194, 1.139488142493967, 0.7646502394671796 ], [ 4.3935476682224195, 6.456699937493967, 5.74278873553282 ], [ 1.464516586777581, 9.494935417506033, 12.25022771053282 ] ]

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

[ "Cs", "Cs", "Cs", "Cs", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ 0.27072263, 1e-8, 0 ], [ 1e-8, 0.07824452, 0 ], [ 0, 0, 0.21956316 ] ]

-70.079766

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

[ [ 0, 0.00094981, 0.00006974 ], [ 0, -0.00094981, 0.00006974 ], [ 0, -0.00094981, -0.00006974 ], [ 0, 0.00094981, -0.00006974 ], [ 0, 0.00244125, 0.00076067 ], [ 0, -0.00244125, 0.00076067 ], [ 0, -0.00244125, -0.00076067 ], [ 0, 0.00244125, -0.00076067 ], [ 0, 0.00230192, -0.00093372 ], [ 0, -0.00230192, -0.00093372 ], [ 0, -0.00230192, 0.00093372 ], [ 0, 0.00230192, 0.00093372 ], [ 0, 0.00226934, 0.00288929 ], [ 0, -0.00226934, 0.00288929 ], [ 0, -0.00226934, -0.00288929 ], [ 0, 0.00226934, -0.00288929 ], [ 0, -0.00509911, -0.00188677 ], [ 0, 0.00509911, -0.00188677 ], [ 0, 0.00509911, 0.00188677 ], [ 0, -0.00509911, 0.00188677 ] ]

-0.000093

9.908272

pbe

true

f48aafe0a0c5b7de0bc208164561a993_62_Cs4Bi8Sb8

[ "O", "Os", "Pa", "Pd" ]

18

A6BCD

O6OsPaPd

Pa2 Os2 Pd2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.45853758, 0, 0 ], [ -2.72926879, 4.72723221, 0 ], [ 0, 0, 9.14529084 ] ]

agm005081427

[ [ -2.729268793736726e-8, 3.1514881557574412, 2.28632271 ], [ 2.729268817292688, 1.5757440542425594, 6.858968129999999 ], [ 2.729268817292688, 1.5757440542425594, 2.28632271 ], [ -2.729268793736726e-8, 3.1514881557574412, 6.858968129999999 ], [ 0, 0, 0 ], [ 0, 0, 4.57264542 ], [ 1.8857471949552103, 3.0005312750686945, 1.2033610550304756 ], [ 4.384934286420835, 1.5938568699060733, 1.2033610550304756 ], [ -0.812143874083357, 4.59439764671151, 5.776006475030476 ], [ -1.6556654964208344, 3.1333753400939273, 7.941929784969523 ], [ 1.0736033481645413, 1.5938568699060733, 3.3692843649695243 ], [ 3.572790439630165, 3.0005312750686945, 3.3692843649695243 ], [ 0.812143819497981, 4.59439764671151, 7.941929784969523 ], [ 3.541412664083357, 0.1328345632884906, 3.3692843649695243 ], [ -0.8435216496301653, 1.726700934931306, 5.776006475030476 ], [ 1.9171249705020186, 0.1328345632884906, 1.2033610550304756 ], [ 1.6556654418354584, 3.1333753400939273, 5.776006475030476 ], [ 0.8435215950447895, 1.726700934931306, 7.941929784969523 ] ]

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

[ "Pa", "Pa", "Os", "Os", "Pd", "Pd", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ [ 0.7543512, 0, 0 ], [ 0, 0.7543512, 0 ], [ 0, 0, 1.3360422 ] ]

-142.05577

[ 0.083, 0.083, 1.133, 1.133, -0.638, -0.638, 0.037, 0.037, 0.037, 0.037, 0.037, 0.037, 0.037, 0.037, 0.037, 0.037, 0.037, 0.037 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00070984, 0.00085829, 0.00212069 ], [ 0.00038838, -0.00104388, 0.00212069 ], [ -0.00109822, -0.00018559, 0.00212069 ], [ -0.00038838, 0.00104388, -0.00212069 ], [ -0.00038838, -0.00104388, -0.00212069 ], [ -0.00070984, 0.00085829, -0.00212069 ], [ 0.00109822, -0.00018559, -0.00212069 ], [ 0.00109822, 0.00018559, -0.00212069 ], [ 0.00070984, -0.00085829, 0.00212069 ], [ -0.00109822, 0.00018559, 0.00212069 ], [ 0.00038838, 0.00104388, 0.00212069 ], [ -0.00070984, -0.00085829, -0.00212069 ] ]

1.826674

5.94568

pbe

true

311b4df5a6ea0633f0e518dcf83dc0e3_163_Pa2Os2Pd2O12

[ "Cd", "Ga", "In", "Sm" ]

10

A2BCD

Cd2GaInSm

Sm2 Cd4 In2 Ga2

4

[ 1, 1, 1 ]

3

[ [ 3.5566723, 0, 0 ], [ -1.77833615, 9.09799059, 0 ], [ 0, 0, 8.12265981 ] ]

agm005008618

[ [ -1.778336158026069e-8, 7.210641100774859, 6.0919948575 ], [ 1.7783361677833613, 1.8873494892251415, 2.0306649525 ], [ 1.7783361465748587e-8, 3.049084098969632, 7.620161614179112 ], [ 1.7783361322166382, 6.048906491030368, 0.5024981958208875 ], [ 1.7783361465748587e-8, 3.049084098969632, 4.563828100820888 ], [ 1.7783361322166382, 6.048906491030368, 3.5588317091791124 ], [ 0, 0, 0 ], [ 0, 0, 4.061329905 ], [ 1.7783361500000001, 4.6277440443106155, 6.0919948575 ], [ 3.414388397463597e-17, 4.470246545689385, 2.0306649525 ] ]

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

[ "Sm", "Sm", "Cd", "Cd", "Cd", "Cd", "In", "In", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 4.5465274, 0, 0 ], [ 0, 4.4011483, 0 ], [ 0, 0, 4.33277 ] ]

-26.279263

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

[ [ 0, 0.00357961, 0 ], [ 0, -0.00357961, 0 ], [ 0, 0.00048326, -0.00190671 ], [ 0, -0.00048326, 0.00190671 ], [ 0, 0.00048326, 0.00190671 ], [ 0, -0.00048326, -0.00190671 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.00001438, 0 ], [ 0, -0.00001438, 0 ] ]

0

3.716723

pbe

true

4dd4297db51642bd818e92da30a0cf38_63_Sm2Cd4In2Ga2

[ "Ho", "Yb" ]

7

A6B

HoYb6

Yb6 Ho1

2

[ 1, 1, 1 ]

3

[ [ 7.51579268, 0, 0 ], [ -2.50526423, 7.0859573, 0 ], [ -2.50526423, -3.54297865, 6.13661903 ] ]

agm005406794

[ [ -1.2526321175, 3.5429786499999993, 3.068309515 ], [ 1.25263211, 4.4287233125, 1.5341547575 ], [ -1.2526321175, 0.8857446625, 4.602464272500001 ], [ 3.757896337499999, 0, 3.068309515 ], [ 1.25263211, -0.8857446625, 4.602464272500001 ], [ 3.7578963374999996, 2.6572339874999997, 1.5341547575 ], [ 0, 0, 0 ] ]

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

[ "Yb", "Yb", "Yb", "Yb", "Yb", "Yb", "Ho" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.8571428571428571 ]

[ [ 3.1607041, 0, 0 ], [ 0, 3.1607041, 0 ], [ 0, 0, 3.1607041 ] ]

-5.499421

[ 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 ] ]

0.000035

12.795789

pbe

true

aef3463513fcc5ee6ec879a5fd1e97ab_229_Yb6Ho1

[ "Cl", "Cs", "K" ]

10

A5B4C

Cl5CsK4

Cs1 K4 Cl5

3

[ 1, 1, 1 ]

3

[ [ 4.64310109, 0, 0 ], [ 0, 4.64310109, 0 ], [ -2.32155055, -2.32155054, 16.29088393 ] ]

agm003653277

[ [ 0, 0, 0 ], [ -3.9535001566674245e-9, 3.953499995278011e-9, 12.881202249268677 ], [ 2.321550518803822, 2.3215505247651675, 9.711559738165818 ], [ 2.1196178459899448e-8, 2.5234832335354644e-8, 6.579324191834182 ], [ 2.3215505439535002, 2.3215505460465, 3.4096816807313215 ], [ -1.054465769133693e-9, 1.0544658180493362e-9, 3.4356359911909187 ], [ 2.321550545, 2.321550545, 0 ], [ 2.3215505410544655, 2.321550548945534, 12.85524793880908 ], [ 2.0227559579825352e-8, 2.6203451443507045e-8, 9.735256132112717 ], [ 2.3215505197724404, 2.321550523796548, 6.555627797887284 ] ]

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

[ "Cs", "K", "K", "K", "K", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.5, 0.1, 0.4 ]

[ [ 0.22310816, 0, 0 ], [ 0, 0.22310816, 0 ], [ 0, 0, 0.30971277 ] ]

-33.862948

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

[ [ 0, 0, 0 ], [ 0, 0, -0.00246175 ], [ 0, 0, -0.00073672 ], [ 0, 0, 0.00073672 ], [ 0, 0, 0.00246175 ], [ 0, 0, -0.00091143 ], [ 0, 0, 0 ], [ 0, 0, 0.00091143 ], [ 0, 0, -0.00375596 ], [ 0, 0, 0.00375596 ] ]

0.000001

0

pbe

true

15e3067cd7f3867c3747dd3159a47721_139_Cs1K4Cl5

[ "Er", "Ho", "Ir" ]

3

ABC

ErHoIr

Ho1 Er1 Ir1

3

[ 1, 1, 1 ]

3

[ [ 3.44284956, 0, 0 ], [ 0, 3.44284956, 0 ], [ -1.72142478, -1.72142478, 6.31469194 ] ]

agm001838774

[ [ 1.7214247799999998, 1.7214247799999998, 2.097848264818658 ], [ -7.454187528072112e-17, -7.454187528072112e-17, 3.7278643681628933 ], [ -1.2678312734069408e-17, -1.2678312734069408e-17, 0.48897930701844927 ] ]

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

[ "Ir", "Ho", "Er" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 2.0176485, 0, 0 ], [ 0, 2.0176485, 0 ], [ 0, 0, 1.4012837 ] ]

-19.818365

[ 0, 0, 0 ]

[ [ 0, 0, 0.00235958 ], [ 0, 0, 0.00532607 ], [ 0, 0, -0.00768566 ] ]

-0.00001

3.155914

pbe

true

c66fec65b49c1d434be65dbf21d60d80_107_Ho1Er1Ir1