LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

[ "Be", "N", "Na", "Tc" ]

5

A2BCD

BeN2NaTc

Na1 Be1 Tc1 N2

4

[ 1, 1, 1 ]

3

[ [ 3.68849868, 0, 0 ], [ 0, 3.75087504, 0 ], [ 0, 0, 3.68849868 ] ]

agm001554461

[ [ 0, 1.87543752, 0 ], [ 0, 0, 0 ], [ 1.84424934, 1.87543752, 1.84424934 ], [ 0, 0, 1.84424934 ], [ 1.84424934, 0, 0 ] ]

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

[ "Na", "Be", "Tc", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 3.443703, 0, 0 ], [ 0, 2.1234288, 0 ], [ 0, 0, 3.443703 ] ]

-24.527169

[ 0.001, 0.006, 2.033, -0.149, -0.166 ]

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

1.838499

3.201912

pbe

true

638a3a9bb23d5740c29ff6ac7b7b1ec5_123_Na1Be1Tc1N2

[ "Dy", "Nd", "Pu" ]

12

A8B3C

Dy8Nd3Pu

Nd3 Dy8 Pu1

3

[ 1, 1, 1 ]

3

[ [ 7.5602185, -0.46451203, -3.57627727 ], [ -4.41384884, 7.01616055, -1.20575139 ], [ -0.2922238, 0.46451301, 8.35830495 ] ]

agm006014485

[ [ 0.3966666700000002, 5.14599265, -0.6028759399999997 ], [ 2.4574791900000004, 1.8701688800000003, 4.179152230000001 ], [ -2.35303632, 3.7403367800000002, 3.5762767800000006 ], [ 2.544827948073906, 1.2658231636869106, -0.22956794058876154 ], [ 0.6114092797398986, 5.270140315670812, 3.3467087999248832 ], [ -3.617522934125246, 5.750337836826733, 1.2221519749006657 ], [ -1.3906410736885584, 2.2105337738155457, 6.389537015763214 ], [ 0.21226599509829777, 2.561091795520463, 1.6629444756600886 ], [ 5.159660446231296, 0.45285896013974286, -1.9133325484710826 ], [ -3.0948964467170654, 4.919582010348366, 6.6893555587998925 ], [ -4.1289567746125275, 6.5633023239914285, 4.289862364011102 ], [ 0, 0, 0 ] ]

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

[ "Nd", "Nd", "Nd", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Dy", "Pu" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.25, 0.08333333333333333 ]

[ [ 0.57098836, 0.07910758, 0.07563758 ], [ 0.07910758, 0.49500692, -0.12023198 ], [ 0.07563758, -0.12023198, 0.5057963 ] ]

-58.703541

[ -0.256, -0.256, -0.156, 0.058, 0.058, 0.058, 0.058, -0.049, -0.049, -0.049, -0.049, 5.54 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0012827, 0.00157246, 0.00162996 ], [ -0.00086219, 0.001837, 0.00162996 ], [ 0.00098923, -0.00157246, -0.00182305 ], [ 0.00115565, -0.001837, -0.00143687 ], [ 0.00054055, -0.00175378, -0.00143434 ], [ 0.00134692, -0.0012465, -0.00143434 ], [ -0.0011033, 0.00175378, 0.00106407 ], [ -0.00078417, 0.0012465, 0.0018046 ], [ 0, 0, 0 ] ]

4.015062

16.166151

pbe

true

30bf39ea4fc609ff2a60094a449a5983_121_Nd3Dy8Pu1

[ "O", "P", "Sc" ]

11

A7B3C

O7PSc3

O7 P1 Sc3

3

[ 1, 1, 1 ]

3

[ [ 4.115117942, 2.375864452, 2.409992856 ], [ -4.115117942, 2.375864452, 2.409992856 ], [ 0, -4.751728903, 2.409992856 ] ]

oqmd-7921038

[ [ 2.84571, 1.64297, 2.81121 ], [ -2.84571, 1.64297, 2.81121 ], [ 6.720415248936106e-17, 1.8098300000000005, 3.5601200000000004 ], [ 1.56736, -0.90491, 3.56012 ], [ -1.5673600000000003, -0.9049099999999994, 3.56012 ], [ -1.376869721136061e-16, -1.8332070127732894e-16, 5.584769999999999 ], [ -3.1434027870578857e-17, -3.28594, 2.8112099999999995 ], [ -3.5294515654810475e-16, 4.411266410720067e-16, 7.164499999999999 ], [ 1.63814, 0.9457799999999996, 4.29145 ], [ -1.6381399999999997, 0.9457799999999996, 4.291449999999999 ], [ 5.940635441369188e-17, -1.8915700000000004, 4.29145 ] ]

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

[ "O", "O", "O", "O", "O", "O", "O", "P", "Sc", "Sc", "Sc" ]

2024-11-01 00:00:00

[ 0.6363636363636364, 0.09090909090909093, 0.2727272727272727 ]

[ [ 53.51152405, 0, 0 ], [ 0, 53.51152405, 0 ], [ 0, 0, 57.10274769 ] ]

-93.6199

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

[ [ -0.007328, -0.004231, 0.050756 ], [ 0.007328, -0.004231, 0.050756 ], [ 0, -0.053758, -0.04073 ], [ -0.046556, 0.026879, -0.04073 ], [ 0.046556, 0.026879, -0.04073 ], [ 0, 0, 0.031802 ], [ 0, 0.008461, 0.050756 ], [ 0, 0, -0.016988 ], [ 0.002439, 0.001408, -0.014964 ], [ -0.002439, 0.001408, -0.014964 ], [ 0, -0.002816, -0.014964 ] ]

-0.000059

null

pbe

false

770a3224b0df612e59a78748f96b7b8f_160_Sc3P1O7

[ "C", "P", "Pd", "S" ]

5

A2BCD

CPPdS2

P1 Pd1 C1 S2

4

[ 1, 1, 1 ]

3

[ [ 4.78859335, 0, 0 ], [ 0, 4.78859335, 0 ], [ 0, 0, 4.52706845 ] ]

agm001775590

[ [ 0, 0, 2.263534225 ], [ 0, 2.394296675, 0 ], [ 2.394296675, 0, 0 ], [ 2.394296675, 2.394296675, 2.263534225 ], [ 0, 0, 0 ] ]

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

[ "P", "S", "S", "C", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 0.16564138, 0, 0 ], [ 0, 0.16564138, 0 ], [ 0, 0, 0.03984058 ] ]

-18.015992

[ -0.26, -0.33, -0.33, 0.665, -0.086 ]

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

-0.294512

4.824453

pbe

true

d4665aa63a79517b9dededa21c30a1a3_123_P1Pd1C1S2

[ "Ag", "Ge", "Li", "Sr" ]

10

A6B2CD

Ag6GeLiSr2

Sr2 Li1 Ag6 Ge1

4

[ 1, 1, 1 ]

3

[ [ 6.98550728, -0.04517475, 0.09147215 ], [ -0.04440544, 6.985028, 0.09221946 ], [ 3.5334646, 3.53337229, 5.0369291 ] ]

agm004940578

[ [ 3.7385978480143454, 6.735764281344059, 2.610288380248875 ], [ 6.735968591985654, 3.7374612586559404, 2.6103323297511247 ], [ 3.47055092, 3.469926625, 0.091845805 ], [ 1.7803576263108247, 5.159814221430667, 0.0925957071067023 ], [ 8.687981272686695, 8.68643139666944, 4.7040234769120834 ], [ 3.2077336346884064, 3.2081565715943503, 2.490599696215532 ], [ 8.694208813689176, 5.313411318569333, 5.128025002893297 ], [ 1.7865851673133042, 1.7867941433305614, 0.5165972330879168 ], [ 7.266832805311594, 7.26506896840565, 2.7300210137844685 ], [ 0, 0, 0 ] ]

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

[ "Sr", "Sr", "Li", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ge" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 4.108608, -0.09779269, 0.21775143 ], [ -0.09779277, 4.088187, 0.22513165 ], [ 0.21775137, 0.22513174, 4.013588 ] ]

-27.79759

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

[ [ 0.00010743, 0.00038688, -0.00018188 ], [ -0.00010743, -0.00038688, 0.00018188 ], [ 0, 0, 0 ], [ 0.00015726, -0.00055736, 0.00051956 ], [ -0.00325644, -0.00364893, 0.00203308 ], [ -0.00160465, -0.00083345, -0.00317168 ], [ -0.00015726, 0.00055736, -0.00051956 ], [ 0.00325644, 0.00364893, -0.00203308 ], [ 0.00160465, 0.00083345, 0.00317168 ], [ 0, 0, 0 ] ]

0

2.756126

pbe

true

34f9cfe93cb25c910cbbb4ff342c3375_12_Sr2Li1Ag6Ge1

[ "Cs", "Fe", "K", "Tl" ]

5

A2BCD

CsFeK2Tl

Cs1 K2 Tl1 Fe1

4

[ 1, 1, 1 ]

3

[ [ 6.90581668, 0, 0 ], [ 0, 5.64103925, 0 ], [ 0, 0, 6.90581668 ] ]

agm001543800

[ [ 0, 0, 0 ], [ 3.45290834, 2.820519625, 3.45290834 ], [ 0, 0, 3.45290834 ], [ 3.45290834, 0, 0 ], [ 0, 2.820519625, 0 ] ]

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

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 1.2840409, 0, 0 ], [ 0, 1.4531454, 0 ], [ 0, 0, 1.2840409 ] ]

-8.400298

[ -0.027, -0.039, -0.012, -0.009, 2.833 ]

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

2.364879

6.819138

pbe

true

ad7e1f73d795cb586b4f9de34cf3b4b3_123_Cs1K2Tl1Fe1

[ "Dy", "Ge", "Ho", "Ni" ]

6

A2B2CD

DyGe2HoNi2

Dy1 Ho1 Ni2 Ge2

4

[ 1, 1, 1 ]

3

[ [ 4.20629993, 0, 0 ], [ -2.10314996, 3.64276259, 0 ], [ 0, 0, 7.13329978 ] ]

agm004742620

[ [ 0, 0, 3.56664989 ], [ 0, 0, 0 ], [ -1.7698166357440863e-8, 2.4285084054758754, 5.3856730770840215 ], [ 2.1031499876981665, 1.2142541845241246, 1.7476267029159789 ], [ -1.7698166357440863e-8, 2.4285084054758754, 1.7621895484158423 ], [ 2.1031499876981665, 1.2142541845241246, 5.371110231584157 ] ]

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

[ "Dy", "Ho", "Ni", "Ni", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.3333333333333333, 0.16666666666666666, 0.3333333333333333 ]

[ [ -2.518759, 0, 0 ], [ 0, -2.518759, 0 ], [ 0, 0, -3.0484312 ] ]

-34.55123

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00929253 ], [ 0, 0, -0.00929253 ], [ 0, 0, 0.00940096 ], [ 0, 0, -0.00940096 ] ]

0

5.045195

pbe

true

aa2524e46af43b54eb0506f51138483c_164_Dy1Ho1Ni2Ge2

[ "Fe", "Hg", "Mg", "Se" ]

5

A2BCD

FeHgMgSe2

Mg1 Fe1 Hg1 Se2

4

[ 1, 1, 1 ]

3

[ [ 4.79036651, 0, 0 ], [ 0, 5.14049048, 0 ], [ 0, 0, 4.79036651 ] ]

agm001547147

[ [ 2.395183255, 2.57024524, 2.395183255 ], [ 0, 2.57024524, 0 ], [ 0, 0, 2.395183255 ], [ 2.395183255, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Mg", "Hg", "Se", "Se", "Fe" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.3773605, 0, 0 ], [ 0, 3.0198336, 0 ], [ 0, 0, 1.3773605 ] ]

-16.797462

[ -0.045, 0.011, 0.108, 0.125, 2.52 ]

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

2.782461

5.840975

pbe

true

569e810f60d1b99d832c31889591aab0_123_Mg1Fe1Hg1Se2

[ "Ga", "Mn", "Re", "Zn" ]

5

A2BCD

GaMn2ReZn

Mn2 Zn1 Ga1 Re1

4

[ 1, 1, 1 ]

3

[ [ 4.45124109, 0, 0 ], [ 0, 4.35980067, 0 ], [ 0, 0, 4.45124109 ] ]

agm001488388

[ [ 2.225620545, 2.179900335, 2.225620545 ], [ 0, 0, 0 ], [ 0, 0, 2.225620545 ], [ 2.225620545, 0, 0 ], [ 0, 2.179900335, 0 ] ]

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

[ "Re", "Zn", "Mn", "Mn", "Ga" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 4.365359, 0, 0 ], [ 0, 4.989603, 0 ], [ 0, 0, 4.365359 ] ]

-28.362537

[ -1.569, -0.053, 3.501, 3.441, -0.03 ]

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

5.416461

4.800001

pbe

true

47e166407bc41de229dbcf69683c1cdf_123_Mn2Zn1Ga1Re1

[ "As", "Ca", "Hf", "Pm" ]

8

A4B2CD

As4Ca2HfPm

Ca2 Pm1 Hf1 As4

4

[ 1, 1, 1 ]

3

[ [ 4.08546244, 0, 0 ], [ 0, 7.11563778, 0.13516001 ], [ 0, -2.47439894, 6.84250935 ] ]

agm004838215

[ [ 2.04273122, -1.23719947, 3.421254675 ], [ 0, 2.32061942, 3.48883468 ], [ 2.04273122, 3.55781889, 0.067580005 ], [ 0, 0, 0 ], [ 2.04273122, 1.0463597872786459, 1.5832458879087299 ], [ 2.04273122, 3.5948790527213546, 5.394423472091271 ], [ 0, -0.2108544435553116, 5.2590108314131765 ], [ 0, 4.852093283555312, 1.7186585285868234 ] ]

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

[ "Ca", "Ca", "Pm", "Hf", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.125, 0.125 ]

[ [ 0.602178, 0, 0 ], [ 0, 0.6156835, 0.00732696 ], [ 0, 0.00732692, 0.65523833 ] ]

-46.587295

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00224593, -0.00228394 ], [ 0, 0.00224593, 0.00228394 ], [ 0, -0.00124472, -0.00053042 ], [ 0, 0.00124472, 0.00053042 ] ]

0

3.884625

pbe

true

a8954b9d8d1260efdee4beb0079ad136_10_Ca2Pm1Hf1As4

[ "As", "K", "O", "Sr" ]

11

A6B2C2D

As2K2O6Sr

K2 Sr1 As2 O6

4

[ 1, 1, 1 ]

3

[ [ 6.22325709, 0, 0 ], [ -3.11162855, 5.30098085, -0.38124424 ], [ 0, -3.48928956, 6.38410195 ] ]

agm004572000

[ [ 3.1116254312848164, 1.5616385933865884, 1.0312667718552437 ], [ 0.000003108715184011676, 0.25005269661341195, 4.971590938144756 ], [ 3.111628545, -1.74464478, 3.192050975 ], [ 3.1116253976083983, 2.1090454756223638, 4.800562440688492 ], [ 0.0000031423916014897834, -0.2973541856223641, 1.2022952693115074 ], [ 3.111631622771939, 0.6862117058424655, 3.851119144885004 ], [ -1.6880031343329358, 4.059797577433635, 1.03663837051452 ], [ 1.4236316380086573, -2.248106287433634, 4.9662193394854794 ], [ 4.799631674332935, -2.248106287433634, 4.9662193394854794 ], [ 1.687996901991343, 4.059797577433635, 1.03663837051452 ], [ -0.0000030827719384157987, 1.125479584157534, 2.151738565114996 ] ]

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

[ "K", "K", "Sr", "As", "As", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.18181818181818182, 0.5454545454545454, 0.09090909090909091 ]

[ [ 0.45150942, 0, 0 ], [ 0, 0.30553135, -0.08552423 ], [ 0, -0.08552518, 0.45507264 ] ]

-63.114101

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

[ [ 0, 0.00166891, 0.00038357 ], [ 0, -0.00166891, -0.00038357 ], [ 0, 0, 0 ], [ 0, -0.00065693, 0.00010127 ], [ 0, 0.00065693, -0.00010127 ], [ 0, 0.00255164, 0.00152238 ], [ 0.00268763, 0.00217911, 0.00229987 ], [ 0.00268763, -0.00217911, -0.00229987 ], [ -0.00268763, -0.00217911, -0.00229987 ], [ -0.00268763, 0.00217911, 0.00229987 ], [ 0, -0.00255164, -0.00152238 ] ]

0

pbe

true

fae7ba26060349f5cca3c7dbe504d1ab_12_K2Sr1As2O6

[ "Au", "Ga", "Ir", "Pr" ]

8

A4B2CD

AuGa4Ir2Pr

Pr1 Ga4 Ir2 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.34568883, 0, 0 ], [ 2.17284442, 3.76347693, 0 ], [ 2.17284441, 1.25449231, 8.91855794 ] ]

agm004801125

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

[ "Pr", "Ga", "Ga", "Ga", "Ga", "Ir", "Ir", "Au" ]

2023-11-16 06:57:59

[ 0.125, 0.5, 0.25, 0.125 ]

[ [ 3.2393649, 0, 0 ], [ 0, 3.2393649, 0 ], [ 0, 0, 3.1354566 ] ]

-41.10094

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

[ [ 0, 0, 0 ], [ 0, 0, 0.00522286 ], [ 0, 0, -0.00631081 ], [ 0, 0, 0.00631081 ], [ 0, 0, -0.00522286 ], [ 0, 0, -0.00024587 ], [ 0, 0, 0.00024587 ], [ 0, 0, 0 ] ]

0

3.862558

pbe

true

bf2259df99134d13bf9d4aac9afeeeb1_166_Pr1Ga4Ir2Au1

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

4

A2BC

IrMnY2

Y2 Mn1 Ir1

3

[ 1, 1, 1 ]

3

[ [ 4.93268632, 0, 0 ], [ 2.46634316, 4.27183167, 0 ], [ 2.46634316, 1.42394389, 4.02752152 ] ]

agm002162686

[ [ 4.93268632, 2.84788778, 2.01376076 ], [ 0, 0, 0 ], [ 2.46634316, 1.42394389, 1.00688038 ], [ 7.39902948, 4.27183167, 3.0206411399999995 ] ]

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

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

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.6999116, 0, 0 ], [ 0, 3.6999116, 0 ], [ 0, 0, 3.6999116 ] ]

-32.092615

[ -0.117, -0.117, 0.181, 3.575 ]

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

3.548551

5.878386

pbe

true

3c90e12b6eb141747698e21a1a920f86_225_Y2Mn1Ir1

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

3

ABC

AgCuRh

Cu1 Ag1 Rh1

3

[ 1, 1, 1 ]

3

[ [ 6.12050771, -0.02550172, 0 ], [ 4.89135104, 3.67912353, 0 ], [ -5.50592955, -1.82681096, 1.95160608 ] ]

agm004166087

[ [ 10.954525397299538, 3.634599191510017, 0 ], [ -1.8979246435298252, -0.6297119310221317, 1.95160608 ], [ 7.461187196230288, 2.4755453995121153, 0 ] ]

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -2.469021, 0.01007284, 2.3e-7 ], [ 0.01007284, -2.4960382, 8e-8 ], [ 2.3e-7, 8e-8, -2.4993787 ] ]

-13.774421

[ 0, 0.016, 0.195 ]

[ [ 0.01081611, 0.00358867, 0 ], [ -0.00882186, -0.002927, 0 ], [ -0.00199425, -0.00066167, 0 ] ]

0.204909

3.486603

pbe

true

d0f029dee176ba842ea88ac2ea86977b_107_Cu1Ag1Rh1

[ "Co", "H", "Si" ]

4

A2BC

CoH2Si

Co1 Si1 H2

3

[ 1, 1, 1 ]

3

[ [ 0, 2.4581953, 2.4581953 ], [ 2.4581953, 0, 2.4581953 ], [ 2.4581953, 2.4581953, 0 ] ]

agm002680914

[ [ 1.22909765, 1.22909765, 1.22909765 ], [ 3.68729295, 3.68729295, 3.68729295 ], [ 0, 0, 0 ], [ 2.4581953, 2.4581953, 2.4581953 ] ]

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

[ "H", "H", "Si", "Co" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 9.758699, 0, 0 ], [ 0, 9.758699, 0 ], [ 0, 0, 9.758699 ] ]

-16.385315

[ 0, 0, 0, 0 ]

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

-0

2.770505

pbe

true

d47e3e752bf023f818eab34eee868718_225_Co1Si1H2

[ "Cu", "Fe", "Li" ]

8

A2BC

Cu2FeLi

Li2 Fe2 Cu4

3

[ 1, 1, 1 ]

3

[ [ 3.4842194, 0, 0 ], [ 0, 3.4842194, 0 ], [ 1.7421097, 1.7421097, 8.62527452 ] ]

agm002849792

[ [ 0, 0, 0 ], [ 3.4842194, 1.7421097, 4.31263726 ], [ 2.6052249198844444, 0.87105485, 2.15631863 ], [ 0.878994480115556, 2.61316455, 2.15631863 ], [ 2.61316455, 2.621104180115556, 6.46895589 ], [ 4.35527425, 4.347334619884444, 6.46895589 ], [ 1.7421097, 1.7421097, 0 ], [ 1.7421097, 3.4842194, 4.31263726 ] ]

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

[ "Fe", "Fe", "Cu", "Cu", "Cu", "Cu", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -5.7375097, 0, 0 ], [ 0, -5.7375097, 0 ], [ 0, 0, -3.4224288 ] ]

-33.237107

[ 2.813, 2.798, 0.069, 0.067, 0.078, 0.078, -0.056, -0.056 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00163299, 0, 0 ], [ 0.00163299, 0, 0 ], [ 0, 0.00163299, 0 ], [ 0, -0.00163299, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

5.60286

8.877615

pbe

true

5fd42f94f5254ed9a7ed8327fb3261a2_122_Li2Fe2Cu4

[ "Ag", "I", "O" ]

12

A4BC

AgIO4

Ag2 I2 O8

3

[ 1, 1, 1 ]

3

[ [ 5.04584965, 0.00000251, -2.05864979 ], [ -0.83990755, 4.97545602, -2.05864771 ], [ -0.0110258, -0.01304608, 7.1861102 ] ]

mp-30037

[ [ 0.501840867990195, 2.76910837261045, 5.009469187292698 ], [ 1.1983645071462452, 3.4500216404409185, 0.8090065371896317 ], [ 0.10940414574606949, 1.0815293450988819, 2.3964028759579934 ], [ 2.8978730937596917, 4.237125748174815, 3.3234016758549054 ], [ 1.2970432062403086, 0.7252867018251845, -0.2545889758549059 ], [ 4.085512154253931, 3.8808831049011183, 0.672409824042007 ], [ 2.9965517928537553, 1.5123908095590812, 2.259806162810369 ], [ 3.6930754320098047, 2.19330407738955, -1.9406564872926984 ], [ 1.778935825, 0.61214838375, 4.360258014999999 ], [ 2.415980475, 4.35026406625, -1.2914453149999998 ], [ 0.313009425, 1.8625348012500003, 0.7672034350000001 ], [ 3.881906875, 3.09987764875, 2.301609265 ] ]

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

[ "O", "O", "O", "O", "O", "O", "O", "O", "Ag", "Ag", "I", "I" ]

2014-02-26 11:19:01

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 0.09798935, 0.06882276, 0.14260394 ], [ 0.06882704, 0.12122596, 0.16869237 ], [ 0.14260188, 0.16869411, 0.3893358 ] ]

-49.302291

[]

[ [ -0.00127942, -0.01586317, -0.00343986 ], [ 0.00861914, -0.00390207, -0.01325119 ], [ -0.01539351, -0.00411172, -0.00335312 ], [ -0.00549495, 0.00784938, -0.01316444 ], [ 0.00549495, -0.00784938, 0.01316444 ], [ 0.01539351, 0.00411172, 0.00335312 ], [ -0.00861914, 0.00390207, 0.01325119 ], [ 0.00127942, 0.01586317, 0.00343986 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

null

2.097101

pbe

true

d203ff2ef3058e067f4f9044479e04cb_88_Ag2I2O8

[ "Al", "Gd", "Li", "Y" ]

4

ABCD

AlGdLiY

Li1 Gd1 Y1 Al1

4

[ 1, 1, 1 ]

3

[ [ 5.18644685, 0, 0 ], [ 2.59322342, 4.49159472, 0 ], [ 2.59322342, 1.49719824, 4.23471612 ] ]

agm001319530

[ [ 0, 0, 0 ], [ 5.186446845000001, 2.99439648, 2.11735806 ], [ 2.5932234225000004, 1.49719824, 1.05867903 ], [ 7.7796702675, 4.49159472, 3.17603709 ] ]

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

[ "Y", "Gd", "Al", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.76160914, 0, 0 ], [ 0, 0.76160914, 0 ], [ 0, 0, 0.76160914 ] ]

-27.108467

[ 0.086, 7.149, -0.019, 0.009 ]

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

7.561253

3.292435

pbe

true

b5c32c6d0bad104b8b9af1180a4ef33b_216_Li1Gd1Y1Al1

[ "B", "F", "Hg" ]

18

A6B2C

BF6Hg2

Hg4 B2 F12

3

[ 1, 1, 1 ]

3

[ [ 5.29585822, 0, 0 ], [ 0, 5.29585822, 0 ], [ 0, 0, 9.47527747 ] ]

agm003503655

[ [ 0, 0, 3.3422064732544756 ], [ 2.64792911, 2.64792911, 8.079845208254476 ], [ 2.64792911, 2.64792911, 1.3954322617455241 ], [ 0, 0, 6.133070996745524 ], [ 0, 0, 0 ], [ 2.64792911, 2.64792911, 4.737638735 ], [ 1.705593577919414, 1.705593577919414, 3.3446682450939567 ], [ 3.5902646420805864, 3.5902646420805864, 3.3446682450939567 ], [ 0.9423355320805863, 4.353522687919414, 8.082306980093955 ], [ 4.353522687919414, 0.9423355320805863, 8.082306980093955 ], [ 0.9423355320805863, 4.353522687919414, 1.3929704899060436 ], [ 4.353522687919414, 0.9423355320805863, 1.3929704899060436 ], [ 1.705593577919414, 1.705593577919414, 6.130609224906044 ], [ 3.5902646420805864, 3.5902646420805864, 6.130609224906044 ], [ 0.9596673402357625, 0.9596673402357625, 0 ], [ 4.336190879764238, 4.336190879764238, 0 ], [ 1.6882617697642377, 3.607596450235763, 4.737638735 ], [ 3.607596450235763, 1.6882617697642377, 4.737638735 ] ]

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

[ "Hg", "Hg", "Hg", "Hg", "B", "B", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.6666666666666666, 0.2222222222222222 ]

[ [ 2.1671941, 0, 0 ], [ 0, 2.1671941, 0 ], [ 0, 0, 1.8060521 ] ]

-66.000834

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

[ [ 0, 0, -0.0044864 ], [ 0, 0, -0.0044864 ], [ 0, 0, 0.0044864 ], [ 0, 0, 0.0044864 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00211753, -0.00211753, -0.0023798 ], [ 0.00211753, 0.00211753, -0.0023798 ], [ 0.00211753, -0.00211753, -0.0023798 ], [ -0.00211753, 0.00211753, -0.0023798 ], [ 0.00211753, -0.00211753, 0.0023798 ], [ -0.00211753, 0.00211753, 0.0023798 ], [ -0.00211753, -0.00211753, 0.0023798 ], [ 0.00211753, 0.00211753, 0.0023798 ], [ -0.00140442, -0.00140442, 0 ], [ 0.00140442, 0.00140442, 0 ], [ 0.00140442, -0.00140442, 0 ], [ -0.00140442, 0.00140442, 0 ] ]

0

6.05599

pbe

true

e59d656898755b614466d095ceccd5ce_136_Hg4B2F12

[ "C", "La", "Mn", "Os" ]

5

A2BCD

CLa2MnOs

La2 Mn1 Os1 C1

4

[ 1, 1, 1 ]

3

[ [ 5.32734788, 0, 0 ], [ 0, 5.32734788, 0 ], [ 0, 0, 3.92115764 ] ]

agm001663078

[ [ 0, 0, 0 ], [ 2.66367394, 2.66367394, 1.96057882 ], [ 0, 0, 1.96057882 ], [ 0, 2.66367394, 0 ], [ 2.66367394, 0, 0 ] ]

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

[ "C", "Mn", "Os", "La", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.10285688, 0, 0 ], [ 0, 0.10285688, 0 ], [ 0, 0, -0.09776573 ] ]

-39.363818

[ -0.02, -3.906, -0.194, 0.072, 0.072 ]

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

-4.080508

2.891681

pbe

true

a05148273011974cfe58c6f49a3ad502_123_La2Mn1Os1C1

[ "C", "Pa", "Pt", "S" ]

8

A4B2CD

CPa4PtS2

Pa4 Pt1 C1 S2

4

[ 1, 1, 1 ]

3

[ [ 3.72477433, -0.00000183, -7.9e-7 ], [ 0.00003927, 6.76159765, -0.17911682 ], [ 0.00003578, 2.34078203, 6.56753388 ] ]

agm004854534

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

[ "Pa", "Pa", "Pa", "Pa", "Pt", "C", "S", "S" ]

2023-11-16 06:57:59

[ 0.125, 0.5, 0.125, 0.25 ]

[ [ 0.15083116, 0.00000101, 3.4e-7 ], [ 0.00000101, 0.17090023, 0.02307511 ], [ 3.4e-7, 0.02307438, 0.06962507 ] ]

-69.721232

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

[ [ 1e-8, 0.00131584, 0.00012986 ], [ -1e-8, -0.00131584, -0.00012986 ], [ 1e-8, -0.00134956, 0.00388661 ], [ -1e-8, 0.00134956, -0.00388661 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000578

12.000946

pbe

true

94e9881543cc061aed9952b0dfde8b49_10_Pa4Pt1C1S2

[ "As", "Ba", "Pt", "U" ]

6

A2B2CD

As2BaPt2U

Ba1 U1 As2 Pt2

4

[ 1, 1, 1 ]

3

[ [ 4.3486856, 0, 0 ], [ -2.1743428, 3.7660722, 0 ], [ 0, 0, 8.56860801 ] ]

agm004752344

[ [ 0, 0, 0 ], [ 0, 0, 4.284304005 ], [ 2.174342821743428, 1.2553573874464259, 2.248627667784263 ], [ -2.1743428075119804e-8, 2.510714812553574, 6.319980342215738 ], [ 2.174342821743428, 1.2553573874464259, 5.8837202047744395 ], [ -2.1743428075119804e-8, 2.510714812553574, 2.6848878052255603 ] ]

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

[ "Ba", "U", "As", "As", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 3.210211, 0, 0 ], [ 0, 3.210211, 0 ], [ 0, 0, 3.2899702 ] ]

-40.065358

[ 0.031, 1.976, -0.027, -0.027, -0.051, -0.051 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00271828 ], [ 0, 0, -0.00271828 ], [ 0, 0, 0.00030365 ], [ 0, 0, -0.00030365 ] ]

2.102421

5.716774

pbe

true

32e7e9bf2e27c201447e97c523f0fa20_164_Ba1U1As2Pt2

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

4

A2BC

CaCsSr2

Cs1 Sr2 Ca1

3

[ 1, 1, 1 ]

3

[ [ 4.23609464, 0, 0 ], [ 2.11804732, 3.66856558, 0 ], [ 2.11804732, 1.22285519, 15.10039979 ] ]

agm002011239

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

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

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.35755637, 0, 0 ], [ 0, 0.35755637, 0 ], [ 0, 0, 0.25478682 ] ]

-5.610283

[ 0.03, 0.035, 0.035, 0.022 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00405501 ], [ 0, 0, 0.00405501 ], [ 0, 0, 0 ] ]

0.851789

5.287523

pbe

true

2e6b78946c7aa072790837b6d46c48d2_166_Cs1Sr2Ca1

[ "Au", "Rb", "Te", "W" ]

5

A2BCD

Au2RbTeW

Rb1 Te1 W1 Au2

4

[ 1, 1, 1 ]

3

[ [ 5.47813771, 0, 0 ], [ 0, 6.25472949, 0 ], [ 0, 0, 5.47813771 ] ]

agm001540433

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

[ "Te", "Au", "Au", "Rb", "W" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 1.9053595, 0, 0 ], [ 0, 2.3853178, 0 ], [ 0, 0, 1.9053595 ] ]

-12.176354

[ -0.217, -0.038, -0.022, 0.06, 3.482 ]

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

4.475375

3.972982

pbe

true

c6b25a772f1144489f6bac61368f7cae_123_Rb1Te1W1Au2

[ "Li", "Rh", "S", "Y" ]

5

A2BCD

LiRhS2Y

Li1 Y1 Rh1 S2

4

[ 1, 1, 1 ]

3

[ [ 5.28486248, 0, 0 ], [ 0, 5.28486248, 0 ], [ 0, 0, 5.02972116 ] ]

agm001423146

[ [ 0, 0, 0 ], [ 0, 2.64243124, 0 ], [ 2.64243124, 0, 0 ], [ 0, 0, 2.51486058 ], [ 2.64243124, 2.64243124, 2.51486058 ] ]

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

[ "Y", "S", "S", "Rh", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 2.5492017, 0, 0 ], [ 0, 2.5492017, 0 ], [ 0, 0, -0.17660134 ] ]

-24.450407

[ -0.033, 0.073, 0.073, 0.627, -0.001 ]

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

0.877402

5.075514

pbe

true

afd3ef9b6dabf65a12ff7a19b7f9edb5_123_Li1Y1Rh1S2

[ "B", "O", "Pb", "W" ]

12

A8B2CD

B2O8PbW

B2 Pb1 W1 O8

4

[ 1, 1, 1 ]

3

[ [ 4.70282436, -0.16271547, -0.24121481 ], [ 2.02502442, 4.24762397, -0.24121481 ], [ -0.06669985, -0.04049776, 6.76873664 ] ]

agm004884559

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

[ "B", "B", "Pb", "W", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.08333333333333333, 0.08333333333333333 ]

[ [ 0.6863003, 0.08858848, 0.06178838 ], [ 0.08858848, 0.5941827, 0.03751569 ], [ 0.06178847, 0.03751574, 0.50717795 ] ]

-84.857706

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

[ [ -0.00335195, -0.00203518, 0.00030392 ], [ 0.00335195, 0.00203518, -0.00030392 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00097514, -0.00364601, 0.00317531 ], [ 0.00199315, 0.00121017, -0.00215124 ], [ 0.00210207, 0.0012763, -0.00131284 ], [ -0.00210207, -0.0012763, 0.00131284 ], [ -0.00199315, -0.00121017, 0.00215124 ], [ -0.00368474, 0.0008167, 0.00317531 ], [ 0.00368474, -0.0008167, -0.00317531 ], [ 0.00097514, 0.00364601, -0.00317531 ] ]

0

-0.06976

pbe

true

1b19d51fc205fd39036f13747144b6fe_12_B2Pb1W1O8

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

10

A3BC

HgO3Si

Si2 Hg2 O6

3

[ 1, 1, 1 ]

3

[ [ 4.5836907, -0.81822603, 4.89957395 ], [ 1.8774555, 4.74679442, 3.46613294 ], [ 3.14827216, -0.47428324, 9.63282208 ] ]

agm005877184

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

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

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 0.4413258, -0.06622781, 0.18206497 ], [ -0.06622777, 0.63420075, -0.01462502 ], [ 0.182065, -0.01462472, 0.5792221 ] ]

-57.701344

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

[ [ -0.00219194, -0.00126266, -0.00371192 ], [ 0.00219194, 0.00126266, 0.00371192 ], [ -0.00052167, 0.00207764, 0.00437317 ], [ 0.00052167, -0.00207764, -0.00437317 ], [ 0.00102798, 0.00241548, -0.00065404 ], [ 0.00066998, 0.00030639, 0.0008307 ], [ -0.00033922, -0.00065276, 0.00039614 ], [ -0.00102798, -0.00241548, 0.00065404 ], [ -0.00066998, -0.00030639, -0.0008307 ], [ 0.00033922, 0.00065276, -0.00039614 ] ]

0

pbe

true

1a103fe6498e4e70ac6b5f3f47925055_2_Si2Hg2O6

[ "Pd", "Se" ]

24

AB

PdSe

Pd12 Se12

2

[ 1, 1, 1 ]

3

[ [ 8.59898438, -4e-8, 0 ], [ -2.5e-7, 7.26698131, 0 ], [ 0, 0, 21.02691527 ] ]

agm2000040692

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

[ "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.96857166, -4e-8, 0 ], [ -4e-8, 0.97313356, 0 ], [ 0, 0, -0.20805588 ] ]

-103.798629

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

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0

12.883686

pbe

true

59e74310c5b9f0f2817cd419e30607dc_32_Pd12Se12

[ "In", "Na", "Rb" ]

13

A8B3C2

In8Na2Rb3

Rb3 Na2 In8

3

[ 1, 1, 1 ]

3

[ [ 5.99427293, -2.71100163, 7.22365867 ], [ 1.52062423, 6.31748718, 3.48756967 ], [ 5.10422001, -3.75247456, 17.01461437 ] ]

agm005636077

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

[ "Rb", "Rb", "Rb", "Na", "Na", "In", "In", "In", "In", "In", "In", "In", "In" ]

2023-11-16 06:57:59

[ 0.6153846153846154, 0.15384615384615385, 0.23076923076923078 ]

[ [ 2.3418455, 0.12448821, 0.11006771 ], [ 0.12448799, 2.3017068, -0.20461139 ], [ 0.11006781, -0.20461145, 2.1535783 ] ]

-28.203185

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

[ [ 0, 0, 0 ], [ 0.00030558, -0.00109274, -0.00114344 ], [ -0.00030558, 0.00109274, 0.00114344 ], [ -0.00024933, 0.00206223, -0.00073204 ], [ 0.00024933, -0.00206223, 0.00073204 ], [ -0.00178571, 0.00326046, 0.00202196 ], [ 0.00178571, -0.00326046, -0.00202196 ], [ -0.00050984, -0.00315416, -0.00137305 ], [ 0.00151304, 0.0019673, -0.00011932 ], [ 0.00053726, -0.00438526, -0.00084822 ], [ -0.00151304, -0.0019673, 0.00011932 ], [ 0.00050984, 0.00315416, 0.00137305 ], [ -0.00053726, 0.00438526, 0.00084822 ] ]

0

4.575214

pbe

true

f48c908329f26fc4d5be2fffd1937f31_2_Rb3Na2In8

[ "Li", "Re", "W" ]

4

A2BC

Li2ReW

Li2 Re1 W1

3

[ 1, 1, 1 ]

3

[ [ 2.61585577, -0.04372302, 0 ], [ -1.02541944, 2.40689179, 0 ], [ 0, 0, 9.7266364 ] ]

agm004220200

[ [ 0, 0, 0.0759042388065 ], [ 0, 0, 4.7874139611935 ], [ 0.795218165, 1.181584385, 2.4316591 ], [ 0.795218165, 1.181584385, 7.2949773 ] ]

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

[ "Li", "Li", "Re", "W" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.8359187, -0.35472465, 0 ], [ -0.35472465, 3.54758, 0 ], [ 0, 0, 2.7763107 ] ]

-27.596921

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00365163 ], [ 0, 0, -0.00365163 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.00002

2.568311

pbe

true

e86d467024e34368a5128a997707f883_65_Li2Re1W1

[ "Cd", "In", "Li", "Rb" ]

18

A6BCD

Cd6InLiRb

Rb2 Li2 Cd12 In2

4

[ 1, 1, 1 ]

3

[ [ 8.00196325, 0, 0 ], [ 0, 6.82902076, 0 ], [ -4.00098162, -3.41451038, 10.1087051 ] ]

agm005072873

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

[ "Rb", "Rb", "Li", "Li", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "In", "In" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.1111111111111111, 0.1111111111111111, 0.1111111111111111 ]

[ [ 2.7151523, 0, 0 ], [ 0, 4.1344543, 0 ], [ 0, 0, 15.661398 ] ]

-20.502391

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

[ [ 0, 0, -0.00317033 ], [ 0, 0, 0.00317033 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.0007327 ], [ 0, 0, 0.00130578 ], [ 0.00071351, -0.00074047, -0.01103206 ], [ -0.00071351, 0.00074047, -0.01103206 ], [ -0.00071351, -0.00074047, -0.01103206 ], [ 0.00071351, 0.00074047, -0.01103206 ], [ 0, 0, 0.0007327 ], [ 0, 0, -0.00130578 ], [ -0.00071351, 0.00074047, 0.01103206 ], [ 0.00071351, -0.00074047, 0.01103206 ], [ 0.00071351, 0.00074047, 0.01103206 ], [ -0.00071351, -0.00074047, 0.01103206 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

9.457212

pbe

true

1538524ed9a79ca1bf133db5dac070af_74_Rb2Li2Cd12In2

[ "Cl", "F", "Hf", "N" ]

5

A2BCD

ClFHfN2

Hf1 N2 Cl1 F1

4

[ 1, 1, 1 ]

3

[ [ 4.37523848, 0, 0 ], [ 0, 4.37523848, 0 ], [ 0, 0, 4.11826528 ] ]

agm001717959

[ [ 0, 2.18761924, 0 ], [ 2.18761924, 0, 0 ], [ 0, 0, 2.05913264 ], [ 0, 0, 0 ], [ 2.18761924, 2.18761924, 2.05913264 ] ]

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

[ "N", "N", "F", "Hf", "Cl" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.1487753, 0, 0 ], [ 0, 1.1487753, 0 ], [ 0, 0, 1.1168357 ] ]

-31.835491

[ 1.054, 1.054, 0.027, 0.037, 0.533 ]

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

3.843818

3.336243

pbe

true

605753c55ada90f64dfa9ba600b12868_123_Hf1N2Cl1F1

[ "Ag", "Na", "O", "Os" ]

12

A6B3C2D

Ag3Na2O6Os

Na2 Ag3 Os1 O6

4

[ 1, 1, 1 ]

3

[ [ 5.6646068, -0.12286749, 0.88537323 ], [ -2.9373483, 4.84508531, 0.88537323 ], [ -0.00469082, -0.00812211, 6.62231114 ] ]

agm004624305

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

[ "Na", "Na", "Ag", "Ag", "Ag", "Os", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.16666666666666666, 0.5, 0.08333333333333333 ]

[ [ 0.7675107, 0.05814405, 0.12525174 ], [ 0.05814405, 0.8346061, 0.216872 ], [ 0.12525183, 0.21687216, 0.7486498 ] ]

-62.406941

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

[ [ -0.0034338, 0.00198315, 0 ], [ 0.0034338, -0.00198315, 0 ], [ 0.00052756, -0.00030469, 0 ], [ -0.00052756, 0.00030469, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.0002436, -0.00256973, -0.00144516 ], [ -0.00207677, -0.00359591, -0.00254415 ], [ -0.0002436, 0.00256973, 0.00144516 ], [ -0.00234755, -0.00107325, -0.00144516 ], [ 0.00207677, 0.00359591, 0.00254415 ], [ 0.00234755, 0.00107325, 0.00144516 ] ]

0.000004

3.275583

pbe

true

a5a85cce4e367047c45a0b0ec653208d_12_Na2Ag3Os1O6

[ "Au", "Mn", "Sb" ]

4

A2BC

AuMnSb2

Mn1 Sb2 Au1

3

[ 1, 1, 1 ]

3

[ [ 3.1782919, 0, 0 ], [ 0, 3.92564339, 0 ], [ 0, 0, 7.33921282 ] ]

agm003851166

[ [ 0, 0, 3.915574623252685 ], [ 1.58914595, 1.962821695, 5.293995704508908 ], [ 0, 0, 6.76564394392459 ], [ 1.58914595, 1.962821695, 2.3728178517059453 ] ]

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

[ "Au", "Mn", "Sb", "Sb" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.9835877, 0, 0 ], [ 0, 2.220505, 0 ], [ 0, 0, 2.2962418 ] ]

-20.345627

[ 0.013, 3.679, -0.067, -0.042 ]

[ [ 0, 0, 0.0015691 ], [ 0, 0, -0.01117146 ], [ 0, 0, 0.00429199 ], [ 0, 0, 0.00531038 ] ]

3.728977

2.027381

pbe

true

659819bfa48ebfd9a47657a7dbbee31c_25_Mn1Sb2Au1

[ "B", "Dy", "Y" ]

6

A4BC

B4DyY

Dy1 Y1 B4

3

[ 1, 1, 1 ]

3

[ [ 3.41782827, 0, -1.05537009 ], [ -0.32588095, 3.40225743, -1.05537009 ], [ 0.0732046, 0.0805512, 6.29909626 ] ]

agm005825834

[ [ 0, 0, 0 ], [ 0.6466486549999999, 2.5919686725, 2.09417804 ], [ 2.2650206169449127, 0.6119176461043653, 1.2732717642157894 ], [ 1.798879176593562, 1.9794159736907355, -0.2363267986246112 ], [ 2.7719859130550866, 1.1697622688956348, 2.91508431578421 ], [ 1.366272743406438, 1.5033926563092646, 4.42468287862461 ] ]

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

[ "Dy", "Y", "B", "B", "B", "B" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.49178094, -0.00212403, -0.00625144 ], [ -0.00212403, 0.4913742, -0.00687886 ], [ -0.00625144, -0.00687886, 0.47346586 ] ]

-40.23802

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00075048, 0.0008258, 0.00243044 ], [ -0.00025824, -0.00028415, -0.0008363 ], [ -0.00075048, -0.0008258, -0.00243044 ], [ 0.00025824, 0.00028415, 0.0008363 ] ]

-0.000006

1.702258

pbe

true

5910f48bcbbf3e668d3c17af61557bb8_119_Dy1Y1B4

[ "Ag", "Sm", "Tb", "Zn" ]

4

ABCD

AgSmTbZn

Tb1 Sm1 Zn1 Ag1

4

[ 1, 1, 1 ]

3

[ [ 5.16375821, 0, 0 ], [ 2.58187911, 4.47194579, 0 ], [ 2.58187911, 1.4906486, 4.21619093 ] ]

agm001349332

[ [ 2.5818791075, 1.4906485975000001, 1.0540477325 ], [ 0, 0, 0 ], [ 7.7456373225, 4.471945792500001, 3.1621431975 ], [ 5.163758215, 2.9812971950000002, 2.108095465 ] ]

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

[ "Zn", "Tb", "Ag", "Sm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.1992383, 0, 0 ], [ 0, 2.1992383, 0 ], [ 0, 0, 2.1992383 ] ]

-14.682268

[ 0, 0, 0, 0 ]

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

0.000125

2.903402

pbe

true

2bebdad718b0dffd61db41a87baaa43e_216_Tb1Sm1Zn1Ag1

[ "Al", "Co", "Li", "Sr" ]

18

A12B3C2D

Al12Co3LiSr2

Sr2 Li1 Al12 Co3

4

[ 1, 1, 1 ]

3

[ [ 8.07845815, -0.37094371, -0.2631068 ], [ 3.6670133, 7.20778043, -0.2631068 ], [ 3.6670133, 2.13450531, 6.88950006 ] ]

agm004503083

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

[ "Sr", "Sr", "Li", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Co", "Co", "Co" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.16666666666666666, 0.05555555555555555, 0.1111111111111111 ]

[ [ 0.54178065, -0.01018186, -0.0072219 ], [ -0.01018186, 0.5533461, -0.00420374 ], [ -0.0072219, -0.00420374, 0.5562911 ] ]

-70.423213

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

[ [ 0.00363928, 0.00211836, 0.00150253 ], [ -0.00363928, -0.00211836, -0.00150253 ], [ 0, 0, 0 ], [ 0.00269346, 0.00156782, -0.00084055 ], [ 0.0026333, 0.0015328, -0.00232658 ], [ -0.00016823, 0.00312391, 0.00221576 ], [ 0.00109106, 0.00247789, 0.00175754 ], [ 0.0026333, -0.00168904, 0.00221576 ], [ 0.00269346, -0.00027499, 0.00175754 ], [ -0.00269346, -0.00156782, 0.00084055 ], [ -0.0026333, -0.0015328, 0.00232658 ], [ 0.00016823, -0.00312391, -0.00221576 ], [ -0.00109106, -0.00247789, -0.00175754 ], [ -0.0026333, 0.00168904, -0.00221576 ], [ -0.00269346, 0.00027499, -0.00175754 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000014

6.250092

pbe

true

4b19c766d5896a668b2a81a193d4558a_166_Sr2Li1Al12Co3

[ "Bi", "Gd", "Sm", "Tl" ]

4

ABCD

BiGdSmTl

Sm1 Gd1 Tl1 Bi1

4

[ 1, 1, 1 ]

3

[ [ 5.50688754, 0, 0 ], [ 2.75344377, 4.7691045, 0 ], [ 2.75344377, 1.5897015, 4.49635484 ] ]

agm001393916

[ [ 0, 0, 0 ], [ 2.75344377, 1.5897015, 1.12408871 ], [ 5.50688754, 3.179403, 2.24817742 ], [ 8.26033131, 4.7691045, 3.3722661300000003 ] ]

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

[ "Tl", "Gd", "Bi", "Sm" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.4233704, 0, 0 ], [ 0, 2.4233704, 0 ], [ 0, 0, 2.4233704 ] ]

-26.896831

[ -0.017, 7.117, -0.015, 0.117 ]

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

7.546619

5.364688

pbe

true

71417e65c86c0c4d7dbea4276a09f7d1_216_Sm1Gd1Tl1Bi1

[ "Bi", "P" ]

6

AB

BiP

Bi3 P3

2

[ 1, 1, 1 ]

3

[ [ 6.41703986, 1.94962217, 0 ], [ 2.03282534, 3.93397607, 0 ], [ 0, 0, 20.89098572 ] ]

agm2000010372

[ [ 2.166952062077071, 0.7804511593667163, 13.527914140825844 ], [ 5.01974309607992, 1.7734201898958635, 12.993230461218022 ], [ 3.2754206047628522, 3.378415996375019, 10.793296644669278 ], [ 6.523774769407704, 3.116329980446092, 8.61493360651586 ], [ 5.0776398476564975, 4.681944239067041, 9.106653929441217 ], [ 1.8628121549713004, 1.8393697961935827, 7.6369283773297765 ] ]

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

[ "Bi", "Bi", "Bi", "P", "P", "P" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 0.04015807, 0.04891439, 0.01956258 ], [ 0.04891434, 0.08485008, -0.00075898 ], [ 0.01956252, -0.00075908, -0.1039272 ] ]

-26.088817

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

[ [ -0.00070312, -0.00085044, -0.00189486 ], [ 0.0008014, 0.00097958, -0.00244005 ], [ 0.00182327, -0.00033075, 0.0007781 ], [ -0.00078166, 0.00534828, -0.0008151 ], [ 0.00076172, -0.00269947, -0.00014594 ], [ -0.00190161, -0.00244719, 0.00451784 ] ]

0

1.302232

pbe

true

dc8e2624a4199448da6a5cc494ea2069_1_Bi3P3

[ "Hg", "Mg", "Na" ]

18

A5B2C2

Hg5Mg2Na2

Na4 Mg4 Hg10

3

[ 1, 1, 1 ]

3

[ [ 7.72555357, 0, 0 ], [ 0, 6.86970625, -3.53148804 ], [ 0, 0.15292976, 8.74495935 ] ]

agm005567501

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

[ "Na", "Na", "Na", "Na", "Mg", "Mg", "Mg", "Mg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ]

2023-11-16 06:57:59

[ 0.5555555555555556, 0.2222222222222222, 0.2222222222222222 ]

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-17.289719

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

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-0.000018

10.636861

pbe

true

97674f3d2d20092a6f9b83092a7715aa_64_Na4Mg4Hg10

[ "Nb", "Ti" ]

16

AB

NbTi

Ti8 Nb8

2

[ 1, 1, 1 ]

3

[ [ 5.53171, 0, 0 ], [ 0, 5.36609, 0 ], [ 0, 0, 9.61152 ] ]

agm004453157

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

[ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 6.619732, 0, 0 ], [ 0, 6.579293, 0 ], [ 0, 0, 6.6207476 ] ]

-142.184475

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-0.000049

22.844635

pbe

true

ccd92b749193fc2587550be288ba0d23_19_Ti8Nb8

[ "Ag", "Ce", "Cs", "I" ]

11

A6B2C2D

Ag2CeCs2I6

Cs2 Ce1 Ag2 I6

4

[ 1, 1, 1 ]

3

[ [ 9.46430941, 0, 0 ], [ -4.7321547, 6.95272414, 0.07688245 ], [ 0, -3.8721388, 8.1224062 ] ]

agm004578686

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

[ "Cs", "Cs", "Ce", "Ag", "Ag", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.09090909090909091, 0.18181818181818182, 0.5454545454545454 ]

[ [ 0.65632075, 0, 0 ], [ 0, 0.69289935, -0.0448888 ], [ 0, -0.0448888, 0.7510192 ] ]

-33.302366

[ 0.001, 0.001, 1.062, 0.016, 0.016, -0.005, -0.001, -0.001, -0.001, -0.001, -0.005 ]

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1.210055

11.611773

pbe

true

7502e7cabd7cb7ddc96be4cf1c887331_12_Cs2Ce1Ag2I6

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

4

ABCD

CdErInLa

La1 Er1 Cd1 In1

4

[ 1, 1, 1 ]

3

[ [ 5.43842022, 0, 0 ], [ 2.71921011, 4.70981006, 0 ], [ 2.71921011, 1.56993669, 4.44045151 ] ]

agm001330162

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

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

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.7562897, 0, 0 ], [ 0, 2.7562897, 0 ], [ 0, 0, 2.7562897 ] ]

-14.754257

[ 0, 0, 0, 0 ]

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

-0.000985

4.382272

pbe

true

05706adbc5407945abcf4f443593f1d3_216_La1Er1Cd1In1

[ "Hg", "In", "Li", "Sn" ]

9

A4B2C2D

HgIn2Li4Sn2

Li4 In2 Sn2 Hg1

4

[ 1, 1, 1 ]

3

[ [ 6.61243699, -0.14320231, -0.20669126 ], [ -3.29970207, 5.73208479, 0.20669126 ], [ -3.29970207, -1.82037676, 5.43927806 ] ]

agm004567798

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

[ "Li", "Li", "Li", "Li", "In", "In", "Sn", "Sn", "Hg" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.2222222222222222, 0.4444444444444444, 0.2222222222222222 ]

[ [ 3.7131674, -0.12136494, -0.17517225 ], [ -0.12136494, 3.5803514, 0.103831 ], [ -0.17517225, 0.103831, 3.6582785 ] ]

-22.784582

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

[ [ 0, 0.00161207, -0.00111689 ], [ 0.0014142, 0.00077382, 0.00111689 ], [ 0, -0.00161207, 0.00111689 ], [ -0.0014142, -0.00077382, -0.00111689 ], [ -0.0014163, 0.00083949, 0.00121169 ], [ 0.0014163, -0.00083949, -0.00121169 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0

4.227534

pbe

true

0e56b83acb46b93d70cc04d4637ba9be_139_Li4In2Sn2Hg1

[ "K", "Sb", "Te", "Y" ]

12

A6B3C2D

K3SbTe6Y2

K3 Y2 Sb1 Te6

4

[ 1, 1, 1 ]

3

[ [ 7.82569514, -0.00102481, 0.00014008 ], [ -3.91183051, 6.77783797, 0.00014008 ], [ -1.30509534, -2.25975809, 8.21995345 ] ]

agm004629064

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

[ "K", "K", "K", "Y", "Y", "Sb", "Te", "Te", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.25, 0.08333333333333333, 0.5, 0.16666666666666666 ]

[ [ 0.7290454, -0.00075617, 0.00095552 ], [ -0.00075617, 0.72817284, 0.00165447 ], [ 0.00095557, 0.00165456, 0.73581976 ] ]

-52.585398

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

[ [ -0.00338887, 0.0019572, 0 ], [ 0.00338887, -0.0019572, 0 ], [ 0, 0, 0 ], [ -0.00126354, 0.00072974, 0 ], [ 0.00126354, -0.00072974, 0 ], [ 0, 0, 0 ], [ -0.0004841, 0.00001605, 0.00035317 ], [ -0.00035263, -0.00061058, -0.00073226 ], [ 0.0004841, -0.00001605, -0.00035317 ], [ 0.00025583, -0.00041129, 0.00035317 ], [ 0.00035263, 0.00061058, 0.00073226 ], [ -0.00025583, 0.00041129, -0.00035317 ] ]

0

pbe

true

16209140299a5219e99d001e6dcf56da_12_K3Y2Sb1Te6

[ "Mg", "Ni", "O", "U" ]

10

A6B2CD

Mg2NiO6U

Mg2 U1 Ni1 O6

4

[ 1, 1, 1 ]

3

[ [ 5.32389142, 0.00728604, 0.00611429 ], [ 2.65552128, 4.61422657, 0.00796026 ], [ 2.6541749, 1.53605555, 4.78100108 ] ]

agm004950248

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

[ "Mg", "Mg", "U", "Ni", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.1, 0.6, 0.1 ]

[ [ 0.82873815, -0.01808228, -0.05449955 ], [ -0.01808238, 0.692411, -0.08376355 ], [ -0.0544995, -0.08376358, 0.89809066 ] ]

-71.936382

[ 0, 0, 0.086, 1.774, 0.021, 0.021, 0.021, 0.019, 0.019, 0.019 ]

[ [ -0.00021304, -0.00066437, 0.00130493 ], [ 0.00060818, -0.00206372, -0.00453136 ], [ 0.00016404, 0.00042241, 0.0002779 ], [ 0.00106845, 0.00242895, 0.00573678 ], [ 0.00085168, 0.00003498, -0.00010017 ], [ -0.00200382, 0.0006497, 0.00138006 ], [ 0.00035897, 0.00113247, 0.00068102 ], [ 0.00099586, -0.0012693, -0.00438253 ], [ -0.00052179, -0.00054852, 0.0010865 ], [ -0.00130851, -0.0001226, -0.00145314 ] ]

1.995124

0

pbe

true

8dbb31f530785d9e9aaee9e86e5fd15c_146_Mg2U1Ni1O6

[ "Bi", "Mg", "Na" ]

4

A2BC

BiMg2Na

Na1 Mg2 Bi1

3

[ 1, 1, 1 ]

3

[ [ 4.67856323, 0, 0 ], [ 2.33928162, 4.05175461, 0 ], [ 2.33928162, 1.35058487, 8.95214484 ] ]

agm002006538

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

[ "Na", "Mg", "Mg", "Bi" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 0.29662764, 0, 0 ], [ 0, 0.29662764, 0 ], [ 0, 0, 0.1889991 ] ]

-7.708379

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.01530918 ], [ 0, 0, -0.01530918 ], [ 0, 0, 0 ] ]

0

1.79364

pbe

true

913740f352baadcb492211e36e0e455c_166_Na1Mg2Bi1

[ "O", "Pu", "Tb", "Tl" ]

12

A8B2CD

O8PuTb2Tl

Tb2 Pu1 Tl1 O8

4

[ 1, 1, 1 ]

3

[ [ 5.02104442, -0.14845076, -0.00295167 ], [ -0.1348185, 5.02260268, -0.00535322 ], [ 0.00431061, 0.00744897, 7.2167772 ] ]

agm004903818

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

[ "Tb", "Tb", "Pu", "Tl", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.08333333333333333, 0.16666666666666666, 0.08333333333333333 ]

[ [ 0.8136861, 0.0236614, 0.00029433 ], [ 0.02366141, 0.729692, -0.00177388 ], [ 0.00029437, -0.0017739, 0.5560257 ] ]

-95.298632

[ -0.011, -0.011, 1.411, -0.001, -0.06, -0.054, -0.06, -0.06, -0.054, -0.06, -0.007, -0.007 ]

[ [ -0.00033288, 0.00009402, 0.00366052 ], [ 0.00033288, -0.00009402, -0.00366052 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00209091, 0.00193152, -0.00106383 ], [ -0.00077669, -0.00127256, -0.00020821 ], [ -0.00220152, -0.00236906, -0.00064016 ], [ -0.00209091, -0.00193152, 0.00106383 ], [ 0.00077669, 0.00127256, 0.00020821 ], [ 0.00220152, 0.00236906, 0.00064016 ], [ 0.00020779, 0.00036397, 0.00034751 ], [ -0.00020779, -0.00036397, -0.00034751 ] ]

0.999985

-0.128418

pbe

true

4da33feca14c60b71e0431bed225f00e_10_Tb2Pu1Tl1O8

[ "Ba", "O", "Sc", "Sm" ]

9

A5B2CD

BaO5ScSm2

Ba1 Sm2 Sc1 O5

4

[ 1, 1, 1 ]

3

[ [ 3.99225732, 0, 0 ], [ 0, 5.96871895, 0 ], [ -1.99612866, -2.98435947, 5.83613098 ] ]

agm005177916

[ [ 0, 2.984359475, 0 ], [ 1.9961286582902188e-8, 3.1984381254552654e-8, 2.4987820244818444 ], [ 1.9961286400387135, 2.9843594480156193, 3.3373489555181557 ], [ 1.99612866, 0, 0 ], [ 1.9961306561286598, 4.5710714265235755, 1.6535062858000933 ], [ -0.000001996128660151156, -1.5867119465235746, 4.182624694199907 ], [ -0.000001996128660151156, 1.5867179224093018, 4.182624694199907 ], [ 1.9961306561286598, 1.3976415575906989, 1.6535062858000933 ], [ 0, 0, 0 ] ]

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

[ "Ba", "Sm", "Sm", "Sc", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1111111111111111, 0.5555555555555556, 0.1111111111111111, 0.2222222222222222 ]

[ [ 0.35411736, 0, 0 ], [ 0, 0.27127692, 0 ], [ 0, 0, 0.13972186 ] ]

-70.665724

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

[ [ 0, 0, 0 ], [ 0, 0, -0.00050355 ], [ 0, 0, 0.00050355 ], [ 0, 0, 0 ], [ 0, 0.00304177, 0.00170972 ], [ 0, -0.00304177, -0.00170972 ], [ 0, 0.00304177, -0.00170972 ], [ 0, -0.00304177, 0.00170972 ], [ 0, 0, 0 ] ]

0.000017

1.991801

pbe

true

69d57c4923b7355f65673e6142b02107_71_Ba1Sm2Sc1O5

[ "Co", "Sn", "U" ]

16

A2BC

Co2SnU

U4 Co8 Sn4

3

[ 1, 1, 1 ]

3

[ [ 4.38364984, 0, 0 ], [ 0, 6.61656834, 0 ], [ 0, 0, 9.26012779 ] ]

agm005223841

[ [ 1.09591246, 2.073247234981562, 0.9054759453911717 ], [ 3.2877373800000003, 4.543321105018438, 8.35465184460883 ], [ 3.2877373800000003, 5.381531404981561, 3.724587949608828 ], [ 1.09591246, 1.2350369350184383, 5.535539840391172 ], [ 1.09591246, 0.682357429708524, 2.993266949760353 ], [ 3.2877373800000003, 5.934210910291475, 6.266860840239647 ], [ 3.2877373800000003, 3.990641599708524, 1.6367969452396471 ], [ 1.09591246, 2.625926740291476, 7.623330844760353 ], [ 1.09591246, 3.520268830098356, 3.4882085567671703 ], [ 3.2877373800000003, 3.0962995099016437, 5.771919233232831 ], [ 3.2877373800000003, 0.21198466009835637, 1.14185533823283 ], [ 1.09591246, 6.404583679901643, 8.11827245176717 ], [ 1.09591246, 5.327436724198324, 1.3031257419685203 ], [ 3.2877373800000003, 1.2891316158016757, 7.95700204803148 ], [ 3.2877373800000003, 2.019152554198324, 3.32693815303148 ], [ 1.09591246, 4.597415785801675, 5.93318963696852 ] ]

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

[ "U", "U", "U", "U", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Sn", "Sn", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.245485, 0, 0 ], [ 0, 4.0922527, 0 ], [ 0, 0, 4.361351 ] ]

-120.83584

[ -1.654, -1.654, -1.654, -1.654, 0.335, 0.335, 0.335, 0.335, 1.005, 1.005, 1.005, 1.005, 0.02, 0.02, 0.02, 0.02 ]

[ [ 0, 0.00260635, 0.00026218 ], [ 0, -0.00260635, -0.00026218 ], [ 0, 0.00260635, -0.00026218 ], [ 0, -0.00260635, 0.00026218 ], [ 0, -0.00668968, -0.00040729 ], [ 0, 0.00668968, 0.00040729 ], [ 0, -0.00668968, 0.00040729 ], [ 0, 0.00668968, -0.00040729 ], [ 0, 0.00050217, -0.00086739 ], [ 0, -0.00050217, 0.00086739 ], [ 0, 0.00050217, 0.00086739 ], [ 0, -0.00050217, -0.00086739 ], [ 0, 0.00558533, 0.00101921 ], [ 0, -0.00558533, -0.00101921 ], [ 0, 0.00558533, -0.00101921 ], [ 0, -0.00558533, 0.00101921 ] ]

-1.886822

21.5049

pbe

true

f4d9af54144fea5b8f11125301fa45d7_62_U4Co8Sn4

[ "La", "O", "Pu" ]

19

A12B5C2

La5O12Pu2

La5 Pu2 O12

3

[ 1, 1, 1 ]

3

[ [ 6.48454428, 0, 0 ], [ -3.24227214, 6.30861933, -1.96483646 ], [ 0, 0.00113514, 7.85302569 ] ]

agm005671944

[ [ -7.105843318608436e-17, 3.776171295183781, 3.806162590413858 ], [ -0.0000032422721401589237, 3.831550310506034, 0.16326060659250888 ], [ 0, 0.00056757, 3.926512845 ], [ 3.24227538227214, 2.4782041594939663, 5.724928623407491 ], [ 3.2422721399999994, 2.533583174816219, 2.0820266395861426 ], [ 4.893478338735216, 0, 0 ], [ 1.5910659412647838, 0, 0 ], [ -2.227041493388704e-19, 0.012764963716396198, 1.5007702602011286 ], [ -1.5067438454925899, 4.209418456830559, 5.879376392317073 ], [ 1.5067438454925894, 4.209418456830559, 5.879376392317073 ], [ -1.6270233877518119, 4.333723279003117, 1.974796676769913 ], [ 1.6270233877518117, 4.333723279003117, 1.974796676769913 ], [ 3.2422721400000003, 0.0265089512098164, 6.384138704989816 ], [ -4.7777254698468135e-17, 6.283245518790184, -0.495949474989816 ], [ 4.869295527751811, 1.976031190996883, 3.913392553230087 ], [ 1.615248752248188, 1.976031190996883, 3.913392553230087 ], [ 4.749015985492589, 2.1003360131694415, 0.00881283768292725 ], [ 1.73552829450741, 2.1003360131694415, 0.00881283768292725 ], [ 3.2422721400000007, 6.296989506283603, 4.387418969798872 ] ]

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

[ "La", "La", "La", "La", "La", "Pu", "Pu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2631578947368421, 0.631578947368421, 0.10526315789473684 ]

[ [ 0.6303304, 0, 0 ], [ 0, 0.5738212, 0.00255541 ], [ 0, 0.00255531, 0.5072761 ] ]

-175.182379

[ 0.005, 0.005, 0, 0.005, 0.005, 3.795, 3.795, -0.095, -0.067, -0.067, -0.003, -0.003, -0.086, -0.086, -0.003, -0.003, -0.067, -0.067, -0.095 ]

[ [ 0, 0.00038928, -0.00017981 ], [ 0, -0.00192086, -0.00102669 ], [ 0, 0, 0 ], [ 0, 0.00192086, 0.00102669 ], [ 0, -0.00038928, 0.00017981 ], [ 0.00016911, 0, 0 ], [ -0.00016911, 0, 0 ], [ 0, 0.00143064, -0.0036161 ], [ 0.00142509, -0.00127956, 0.00013522 ], [ -0.00142509, -0.00127956, 0.00013522 ], [ 0.00039167, -0.00009367, -0.00003665 ], [ -0.00039167, -0.00009367, -0.00003665 ], [ 0, 0.00096254, 0.00068083 ], [ 0, -0.00096254, -0.00068083 ], [ -0.00039167, 0.00009367, 0.00003665 ], [ 0.00039167, 0.00009367, 0.00003665 ], [ -0.00142509, 0.00127956, -0.00013522 ], [ 0.00142509, 0.00127956, -0.00013522 ], [ 0, -0.00143064, 0.0036161 ] ]

7

10.730748

pbe

true

e67e0f08b1b27f7a630b0440de19b82b_12_La5Pu2O12

[ "Cr", "Ga", "In" ]

10

A2B2C

CrGa2In2

Cr2 In4 Ga4

3

[ 1, 1, 1 ]

3

[ [ 6.84665134, 0, 0 ], [ 0, 6.84665134, 0 ], [ 0, 0, 4.09960307 ] ]

agm002972237

[ [ 0, 0, 0 ], [ 3.42332567, 3.42332567, 0 ], [ 2.3747900470806815, 5.798115717080682, 0 ], [ 5.798115717080682, 4.471861292919319, 0 ], [ 4.471861292919319, 1.0485356229193183, 0 ], [ 1.0485356229193183, 2.3747900470806815, 0 ], [ 1.1017887401088118, 4.525114410108811, 2.049801535 ], [ 4.525114410108811, 5.744862599891189, 2.049801535 ], [ 5.744862599891189, 2.3215369298911885, 2.049801535 ], [ 2.3215369298911885, 1.1017887401088118, 2.049801535 ] ]

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

[ "Cr", "Cr", "Ga", "Ga", "Ga", "Ga", "In", "In", "In", "In" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 6.427124, 0, 0 ], [ 0, 6.427124, 0 ], [ 0, 0, 3.8175418 ] ]

-38.018374

[ -0.007, 0.005, 0.001, -0.001, 0.001, -0.001, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00156445, 0.00156445, 0 ], [ 0.00156445, -0.00156445, 0 ], [ -0.00156445, -0.00156445, 0 ], [ -0.00156445, 0.00156445, 0 ], [ -0.00675527, -0.00675527, 0 ], [ -0.00675527, 0.00675527, 0 ], [ 0.00675527, 0.00675527, 0 ], [ 0.00675527, -0.00675527, 0 ] ]

-0.000876

7.716027

pbe

true

fa886cccfe45ccb7a704ddc9efe0fac3_127_Cr2In4Ga4

[ "Ag", "Ho", "La" ]

6

A3B2C

Ag3Ho2La

La1 Ho2 Ag3

3

[ 1, 1, 1 ]

3

[ [ 3.65268107, 0, 0 ], [ 0, 3.65268107, 0 ], [ 0, 0, 11.2482997 ] ]

agm003437700

[ [ 1.826340535, 1.826340535, 5.62414985 ], [ 1.826340535, 1.826340535, 9.447983349442694 ], [ 1.826340535, 1.826340535, 1.8003163505573072 ], [ 0, 0, 0 ], [ 0, 0, 7.744927671901376 ], [ 0, 0, 3.503372028098624 ] ]

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

[ "La", "Ho", "Ho", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.5, 0.3333333333333333, 0.16666666666666666 ]

[ [ 2.0116308, 0, 0 ], [ 0, 2.0116308, 0 ], [ 0, 0, 2.2067802 ] ]

-24.478376

[ 0.044, -0.003, -0.003, -0.001, 0.001, 0.001 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00230643 ], [ 0, 0, -0.00230643 ], [ 0, 0, 0 ], [ 0, 0, 0.00506737 ], [ 0, 0, -0.00506737 ] ]

0.079064

3.084612

pbe

true

ed134d0f145c16770e6b4ddd1837e451_123_La1Ho2Ag3

[ "Li", "Y", "Zr" ]

4

A2BC

Li2YZr

Li2 Y1 Zr1

3

[ 1, 1, 1 ]

3

[ [ 4.64679179, 0, 0 ], [ 0, 4.41631117, 0 ], [ 0, 0, 4.41631117 ] ]

agm003835790

[ [ 0, 0, 0 ], [ 0, 2.208155585, 2.208155585 ], [ 2.323395895, 2.208155585, 0 ], [ 2.323395895, 0, 2.208155585 ] ]

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

[ "Li", "Li", "Y", "Zr" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.6659582, 0, 0 ], [ 0, 0.7699664, 0 ], [ 0, 0, 0.7699664 ] ]

-17.466648

[ 0, 0, 0, 0 ]

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

-0.000016

4.213805

pbe

true

f02abbaf7368071c662637b476ed42aa_123_Li2Y1Zr1

[ "Ag", "Er", "K", "S" ]

16

A4B2CD

AgEr2KS4

K2 Er4 Ag2 S8

4

[ 1, 1, 1 ]

3

[ [ 4.01452303, 0, 0 ], [ -2.00726151, 6.71475275, 0 ], [ 0, 0, 14.14217766 ] ]

agm004779023

[ [ 1.1698487995455779e-9, 1.5710490893768398, 10.606633245 ], [ 2.0072615188301515, 5.143703660623159, 3.535544415 ], [ 3.6841455232784785e-9, 4.947625225505025, 7.998798572461031 ], [ 2.0072615163158547, 1.767127524494975, 0.9277097424610314 ], [ 2.0072615163158547, 1.767127524494975, 6.143379087538968 ], [ 3.6841455232784785e-9, 4.947625225505025, 13.214467917538968 ], [ 2.007261518351746, 4.50122886557019, 10.606633245 ], [ 1.6482541728054241e-9, 2.2135238844298097, 3.535544415 ], [ 2.27076869808451e-8, 3.538771324542073, 1.4185985883737382 ], [ 2.007261497292313, 3.1759814254579273, 8.489687418373737 ], [ 2.007261497292313, 3.1759814254579273, 12.723579071626261 ], [ 2.27076869808451e-8, 3.538771324542073, 5.6524902416262615 ], [ 0, 0, 7.07108883 ], [ 0, 0, 0 ], [ -1.5625107413904685e-8, 5.972782978991762, 10.606633245 ], [ 2.007261535625108, 0.7419697710082375, 3.535544415 ] ]

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

[ "K", "K", "Er", "Er", "Er", "Er", "Ag", "Ag", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.125, 0.25, 0.125, 0.5 ]

[ [ 0.87734103, 0, 0 ], [ 0, 0.8684529, 0 ], [ 0, 0, 0.915556 ] ]

-84.414404

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

[ [ 0, -0.00196337, 0 ], [ 0, 0.00196337, 0 ], [ 0, 0.0002066, -0.00071556 ], [ 0, -0.0002066, -0.00071556 ], [ 0, -0.0002066, 0.00071556 ], [ 0, 0.0002066, 0.00071556 ], [ 0, 0.00167694, 0 ], [ 0, -0.00167694, 0 ], [ 0, -0.00198688, 0.00029012 ], [ 0, 0.00198688, 0.00029012 ], [ 0, 0.00198688, -0.00029012 ], [ 0, -0.00198688, -0.00029012 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00039222, 0 ], [ 0, 0.00039222, 0 ] ]

0

pbe

true

06a27059f2cc47484811179c218bbf29_63_K2Er4Ag2S8

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

16

ABCD

CrMgNO

Cr1 Mg1 N1 O1

4

[ 1, 1, 1 ]

3

[ [ 5.491949724, 0, 0 ], [ 0, 7.585472233, 0 ], [ 0, 0, 4.18031162 ] ]

oqmd-6115429

[ [ 3.0923699999999994, 2.8532, 0.20941000000000004 ], [ 0.3464, 4.73228, 0.20941000000000004 ], [ 5.14555, 2.8532, 2.299570000000001 ], [ 2.39957, 4.73228, 2.299570000000001 ], [ 0.37063, 0.9403, 0.21221000000000004 ], [ 3.1165999999999996, 6.64517, 0.21221000000000004 ], [ 2.37535, 0.9403, 2.30237 ], [ 5.12132, 6.64517, 2.30237 ], [ 5.109689999999999, 2.8677900000000003, 0.21231000000000003 ], [ 2.36372, 4.717690000000001, 0.21231000000000003 ], [ 3.1282299999999994, 2.8677900000000003, 2.30247 ], [ 0.38225999999999993, 4.717690000000001, 2.30247 ], [ 2.37767, 0.9079500000000004, 0.21216 ], [ 5.123640000000001, 6.677520000000001, 0.21216 ], [ 0.36831, 0.9079500000000004, 2.3023200000000004 ], [ 3.11428, 6.677520000000001, 2.3023200000000004 ] ]

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

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

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 37.33606489, 0, 0 ], [ 0, 72.30579086, 0 ], [ 0, 0, 39.30475104 ] ]

-109.975

[ 3.171, 3.165, 3.165, 3.171, 0.001, 0.001, 0.001, 0.001, -0.193, -0.194, -0.194, -0.193, -0.008, -0.007, -0.007, -0.007 ]

[ [ -0.017239, 0.007148, 0.009952 ], [ -0.017239, -0.007148, 0.009952 ], [ 0.017239, 0.007148, 0.009952 ], [ 0.017239, -0.007148, 0.009952 ], [ -0.012535, -0.000114, -0.006016 ], [ -0.012535, 0.000114, -0.006016 ], [ 0.012535, -0.000114, -0.006016 ], [ 0.012535, 0.000114, -0.006016 ], [ 0.014777, 0.02153, -0.004474 ], [ 0.014777, -0.02153, -0.004474 ], [ -0.014777, 0.02153, -0.004474 ], [ -0.014777, -0.02153, -0.004474 ], [ 0.03279, -0.01397, 0.000538 ], [ 0.03279, 0.01397, 0.000538 ], [ -0.03279, -0.01397, 0.000538 ], [ -0.03279, 0.01397, 0.000538 ] ]

12.0044

null

pbe

false

d6faef3924a6a85a22f7565a218dc7bf_57_Mg4Cr4N4O4

[ "Dy", "Er", "La", "Pr" ]

12

A2B2CD

Dy2Er2LaPr

La2 Pr2 Dy4 Er4

4

[ 1, 1, 1 ]

3

[ [ 3.58330883, 0, 0 ], [ 0, 16.0873327, 0 ], [ 0, 0, 7.01690404 ] ]

agm004757251

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[ "La", "La", "Pr", "Pr", "Dy", "Dy", "Dy", "Dy", "Er", "Er", "Er", "Er" ]

2023-11-16 06:57:59

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85edb521eaf8659ad7c2007b24ba9ca4_58_La2Pr2Dy4Er4

[ "O", "P", "Se", "Ta" ]

5

A2BCD

OP2SeTa

Ta1 P2 Se1 O1

4

[ 1, 1, 1 ]

3

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agm001762758

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[ "P", "P", "O", "Se", "Ta" ]

2023-11-16 06:57:59

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a81da65022c50a37561faee6e034ec3e_123_Ta1P2Se1O1

[ "Bi", "O", "Pu" ]

12

A4BC

BiO4Pu

Pu2 Bi2 O8

3

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3

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[ "Pu", "Pu", "Bi", "Bi", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]

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5.998565

10.06201

pbe

true

33204105f9c89134ea56573d4e6533c9_141_Pu2Bi2O8

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

8

A2BC

Ca2GaZn

Ca4 Zn2 Ga2

3

[ 1, 1, 1 ]

3

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agm002810955

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

2023-11-16 06:57:59

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0

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[ "C", "Mn", "Na", "O", "P" ]

26

A7B3CDE

CMnNa3O7P

Na6 Mn2 P2 C2 O14

5

[ 1, 1, 1 ]

3

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agm005263996

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2023-11-16 06:57:59

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10.000005

0

pbe

true

d6702285da0f3d1f4e156dcf94ccd2d3_11_Na6Mn2P2C2O14

[ "As", "Ce", "Sc", "Y" ]

12

A6B3C2D

As6Ce3Sc2Y

Ce3 Y1 Sc2 As6

4

[ 1, 1, 1 ]

3

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agm004629183

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[ "Ce", "Ce", "Ce", "Y", "Sc", "Sc", "As", "As", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.16666666666666666, 0.08333333333333333 ]

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1.833714

16.452026

pbe

true

225f9e13895a77e7c6cc4eb30624d7fe_12_Ce3Y1Sc2As6

[ "Au", "Tl" ]

13

A9B4

Au9Tl4

Tl4 Au9

2

[ 1, 1, 1 ]

3

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agm2000117714

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

[ "Tl", "Tl", "Tl", "Tl", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

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0

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pbe

true

8ad3501c794981f17716133427ec3092_157_Tl4Au9

[ "As", "Er", "U", "Y" ]

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A4B2CD

As4ErU2Y

Y1 Er1 U2 As4

4

[ 1, 1, 1 ]

3

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agm004817738

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[ "Y", "Er", "U", "U", "As", "As", "As", "As" ]

2023-11-16 06:57:59

[ 0.5, 0.125, 0.25, 0.125 ]

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4.947464

7.044301

pbe

true

9662cf31bd42d17656c85432518bd0d2_10_Y1Er1U2As4

[ "Na", "O", "Ti" ]

4

A2BC

NaO2Ti

Na1 Ti1 O2

3

[ 1, 1, 1 ]

3

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agm003615580

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[ "Na", "Ti", "O", "O" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

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2.1082

pbe

true

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[ "Br", "Tl" ]

8

AB

BrTl

Tl4 Br4

2

[ 1, 1, 1 ]

3

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agm005539190

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[ "Tl", "Tl", "Tl", "Tl", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

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0

pbe

true

2fea1fdc0bfe44d678674aced51db4e9_12_Tl4Br4

[ "F", "Y" ]

16

A3B

F3Y

Y4 F12

2

[ 1, 1, 1 ]

3

[ [ 8.29529908, 0.00001326, 0 ], [ -8.29508499, 8.60076442, 0 ], [ 0, 0, 20.42172402 ] ]

agm2000033946

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[ "Y", "Y", "Y", "Y", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 0.314994, 0.00000952, 0 ], [ 0.00000952, 0.3621629, 0 ], [ 0, 0, -0.4608681 ] ]

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[ [ 0, 0, -0.00249213 ], [ 0, 0, 0.00249213 ], [ 0, 0, 0.00249213 ], [ 0, 0, -0.00249213 ], [ 0, 0, -0.00961938 ], [ 0, 0, -0.00961938 ], [ 0, 0, 0.00961938 ], [ 0, 0, 0.00961938 ], [ 0, 0, -0.00855074 ], [ 0, 0, 0.00855074 ], [ 0, 0, 0.00855074 ], [ 0, 0, -0.00855074 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.373649

0

pbe

true

11ddbcea28bee7f7d88db7b92309ffa1_51_Y4F12

[ "Ac", "Ni", "Rh" ]

13

A8B3C2

Ac8Ni2Rh3

Ac8 Ni2 Rh3

3

[ 1, 1, 1 ]

3

[ [ 7.04019026, 0.14157689, -1.76406277 ], [ -0.98652355, 7.62441951, -3.32520334 ], [ -0.20588784, -0.79209088, 8.79490782 ] ]

agm005599915

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

[ "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ac", "Ni", "Ni", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.6153846153846154, 0.15384615384615385, 0.23076923076923078 ]

[ [ -0.61426324, -0.00118188, 0.02252265 ], [ -0.00118267, -0.5274114, 0.00448252 ], [ 0.02252085, 0.00448229, -0.525617 ] ]

-71.498012

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[ [ -0.00281749, -0.00168655, -0.00303124 ], [ 0.00281749, 0.00168655, 0.00303124 ], [ 0.00094868, 0.00041412, 0.00066808 ], [ -0.00094868, -0.00041412, -0.00066808 ], [ 0.00070732, -0.00070391, -0.00209221 ], [ 0.00073242, -0.00089785, -0.00200763 ], [ -0.00073242, 0.00089785, 0.00200763 ], [ -0.00070732, 0.00070391, 0.00209221 ], [ 0.00072241, -0.00105159, -0.00262552 ], [ -0.00072241, 0.00105159, 0.00262552 ], [ 0, 0, 0 ], [ -0.00059208, 0.00457597, -0.0019957 ], [ 0.00059208, -0.00457597, 0.0019957 ] ]

-0

9.952146

pbe

true

8ab7cbc732fc70ebffe52bd988c1b623_12_Ac8Ni2Rh3

[ "Cu", "Pd", "Pt", "Sm" ]

18

A12B3C2D

Cu3PdPt12Sm2

Sm2 Cu3 Pd1 Pt12

4

[ 1, 1, 1 ]

3

[ [ 9.29707939, 1.47111665, 1.04344886 ], [ 5.87058808, 7.35772146, 1.04344886 ], [ 5.87058808, 3.41716825, 6.59907658 ] ]

agm004495276

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

[ "Sm", "Sm", "Cu", "Cu", "Cu", "Pd", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.05555555555555555, 0.6666666666666666, 0.1111111111111111 ]

[ [ -1.9758812, -0.06438558, -0.04566807 ], [ -0.06438558, -1.9027466, -0.0265826 ], [ -0.04566807, -0.0265826, -1.8841236 ] ]

-100.783082

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-0.000119

13.36663

pbe

true

70d5a153e6a7fbaafeb974ae9af29217_166_Sm2Cu3Pd1Pt12

[ "Cr", "Rb", "Te" ]

3

ABC

CrRbTe

Cr1 Rb1 Te1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.661378, 3.661378 ], [ 3.661378, 0, 3.661378 ], [ 3.661378, 3.661378, 0 ] ]

oqmd-3153579

[ [ 0, 0, 0 ], [ 1.8306899999999968, 1.8306899999999968, 1.8306899999999968 ], [ 5.4920599999999995, 5.4920599999999995, 5.4920599999999995 ] ]

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

[ "Cr", "Rb", "Te" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 4.49753, 0, 0 ], [ 0, 4.49753, 0 ], [ 0, 0, 4.49753 ] ]

-13.3397

[ 0, 0, 0 ]

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

4.99999

null

pbe

false

34c0b5b715b97aa993a8a210ab9fe6b2_216_Rb1Cr1Te1

[ "Ga", "Ir", "W" ]

4

A2BC

GaIrW2

Ga1 Ir1 W2

3

[ 1, 1, 1 ]

3

[ [ 0, 3.14291195, 3.14291195 ], [ 3.14291195, 0, 3.14291195 ], [ 3.14291195, 3.14291195, 0 ] ]

agm002678139

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

[ "Ir", "Ga", "W", "W" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 4.1808133, 0, 0 ], [ 0, 4.1808133, 0 ], [ 0, 0, 4.1808133 ] ]

-36.499544

[ 0, 0, 0, 0 ]

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

0

4.365987

pbe

true

0eff4fe320d623c307bbcd6533aea6eb_225_Ga1Ir1W2

[ "Ag", "Ga", "Mg", "Pt" ]

5

A2BCD

Ag2GaMgPt

Mg1 Ga1 Ag2 Pt1

4

[ 1, 1, 1 ]

3

[ [ 4.81575662, 0, 0 ], [ 0, 4.71856484, 0 ], [ 0, 0, 4.81575662 ] ]

agm001586937

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

[ "Mg", "Ga", "Ag", "Ag", "Pt" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ -0.10991413, 0, 0 ], [ 0, -2.3788204, 0 ], [ 0, 0, -0.10991413 ] ]

-15.279277

[ 0, 0, 0, 0, 0 ]

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

0

2.326601

pbe

true

b0a77d4b9d86e88b5a0ba812b39a00f6_123_Mg1Ga1Ag2Pt1

[ "Au", "Cr", "Sb", "Ti" ]

5

A2BCD

AuCr2SbTi

Ti1 Cr2 Sb1 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.56235213, 0, 0 ], [ 0, 5.01205579, 0 ], [ 0, 0, 4.56235213 ] ]

agm001431023

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

[ "Sb", "Ti", "Au", "Cr", "Cr" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 4.473546, 0, 0 ], [ 0, 2.581851, 0 ], [ 0, 0, 4.473546 ] ]

-29.417886

[ -0.032, -0.531, 0.008, 2.574, 3.089 ]

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

5.581178

4.67826

pbe

true

0aa42b547952b6fb5fa934d35869d8e0_123_Ti1Cr2Sb1Au1

[ "Cd", "K", "Pb", "Tl" ]

10

A4B3C2D

CdK2Pb4Tl3

K2 Tl3 Cd1 Pb4

4

[ 1, 1, 1 ]

3

[ [ 5.00280644, 0, 0 ], [ 0, 5.00280644, 0 ], [ 0, 0, 14.22543362 ] ]

agm004525140

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

[ "K", "K", "Tl", "Tl", "Tl", "Cd", "Pb", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

[ 0.1, 0.2, 0.4, 0.3 ]

[ [ 3.902915, 0, 0 ], [ 0, 3.902915, 0 ], [ 0, 0, 4.0918984 ] ]

-25.546274

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

[ [ 0, 0, 0.00397219 ], [ 0, 0, -0.00397219 ], [ 0, 0, 0 ], [ 0, 0, -0.00269181 ], [ 0, 0, 0.00269181 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00104561 ], [ 0, 0, 0.00104561 ] ]

-0.000002

6.082725

pbe

true

014101dc717900062bd2da7ca4994920_115_K2Tl3Cd1Pb4

[ "Ce", "Fe", "Te" ]

4

A2BC

Ce2FeTe

Ce2 Fe1 Te1

3

[ 1, 1, 1 ]

3

[ [ 3.98440343, 0, 0 ], [ 1.99220172, 3.45059459, 0 ], [ 1.99220172, 1.1501982, 7.40028262 ] ]

agm001949140

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

[ "Te", "Fe", "Ce", "Ce" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 3.9994504, 0, 0 ], [ 0, 3.9994504, 0 ], [ 0, 0, 4.061923 ] ]

-25.645736

[ 0, -0.001, 0.001, 0.001 ]

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0.001445

4.480525

pbe

true

5c2d3cfe6716da188ed6f651bcd5b49b_166_Ce2Fe1Te1

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

7

A3B3C

Cu3F3I

Cu3 I1 F3

3

[ 1, 1, 1 ]

3

[ [ 6.1086467, 0.90610396, 0 ], [ -1.07181068, 3.42779273, 0 ], [ 0, 0, 20.10465051 ] ]

agm2000054757

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

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

2023-11-16 06:57:59

[ 0.42857142857142855, 0.42857142857142855, 0.14285714285714285 ]

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-25.368901

[ 0.213, 0.213, 0.016, 0.001, 0.032, 0.032, 0.022 ]

[ [ -0.01925471, 0.00013797, 0.02963338 ], [ -0.01925471, 0.00013797, -0.02963338 ], [ -0.01881542, -0.01629657, 0 ], [ 0.01597978, -0.00034112, 0 ], [ 0.0102448, 0.00092081, 0.00766914 ], [ 0.0102448, 0.00092081, -0.00766914 ], [ 0.02085547, 0.01452013, 0 ] ]

0.52576

4.487282

pbe

true

29221bf39a44e08c69f3cf6b90ad7584_6_Cu3I1F3

[ "Ga", "In", "Mg" ]

8

A4B3C

GaIn3Mg4

Mg4 In3 Ga1

3

[ 1, 1, 1 ]

3

[ [ 3.53656818, 0, 0 ], [ 0, 3.53656818, 0 ], [ 0, 0, 14.44661989 ] ]

agm005990486

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

[ "Mg", "Mg", "Mg", "Mg", "Ga", "In", "In", "In" ]

2023-11-16 06:57:59

[ 0.125, 0.375, 0.5 ]

[ [ 3.0502925, 0, 0 ], [ 0, 3.0502925, 0 ], [ 0, 0, 2.533388 ] ]

-18.308702

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-0

2.581214

pbe

true

67de1ee6b6ad0e293ca3466338c10aae_123_Mg4In3Ga1

[ "La", "Mn", "O" ]

12

A4BC

LaMnO4

La2 Mn2 O8

3

[ 1, 1, 1 ]

3

[ [ 6.23754172, -0.0260032, 0 ], [ -2.80333655, 5.57231375, 0 ], [ -1.71710258, -2.77315527, 5.29180339 ] ]

agm002173415

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

[ "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "La", "La" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 0.4431694, 0.26849937, 0 ], [ 0.26849917, 0.7543491, 0 ], [ 0, 0, 0.82934797 ] ]

-89.524276

[ 1.983, 1.983, -0.015, -0.017, -0.015, -0.013, -0.017, -0.015, -0.013, -0.015, 0.016, 0.016 ]

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4.000004

0

pbe

true

32cc04df7cf86c11ad4793ba1863a1e6_70_La2Mn2O8

[ "Ag", "Hf", "Os", "Pb" ]

5

A2BCD

Ag2HfOsPb

Hf1 Ag2 Os1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 5.03579945, 0, 0 ], [ 0, 5.05572746, 0 ], [ 0, 0, 5.03579945 ] ]

agm001539917

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

[ "Pb", "Hf", "Os", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 4.875656, 0, 0 ], [ 0, 5.216322, 0 ], [ 0, 0, 4.875656 ] ]

-23.680659

[ 0, 0, 0, 0, 0 ]

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

0.000005

5.647383

pbe

true

b7a3e12c5031c100d57e89f2d487893a_123_Hf1Ag2Os1Pb1

[ "Pd", "Sr" ]

32

AB

PdSr

Sr16 Pd16

2

[ 1, 1, 1 ]

3

[ [ 6.06623613, 0, 0 ], [ 0, 15.49258935, 0 ], [ 0, 0, 9.28316944 ] ]

agm004454266

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

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 2.5007312, 0, 0 ], [ 0, 2.451036, 0 ], [ 0, 0, 2.5490682 ] ]

-119.374272

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0.000122

22.763332

pbe

true

d9d37f207bf9f8f9116fc519982db018_70_Sr16Pd16

[ "B", "La", "V" ]

8

A2BC

BLa2V

La4 V2 B2

3

[ 1, 1, 1 ]

3

[ [ 10.08040466, 0, 0 ], [ 0, 10.08040466, 0 ], [ 5.04020233, 5.04020233, 2.0901245 ] ]

agm002794810

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

[ "B", "B", "La", "La", "La", "La", "V", "V" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.1110442, 0, 0 ], [ 0, 2.1110442, 0 ], [ 0, 0, 2.0105102 ] ]

-48.727422

[ -0.075, -0.075, -0.008, -0.008, -0.008, -0.008, 1.743, 1.743 ]

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3.701911

8.894891

pbe

true

e0dfafbcc65b1a8a5a63fbd554683389_122_La4V2B2

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

6

ABC

AsTcW

Tc2 As2 W2

3

[ 1, 1, 1 ]

3

[ [ 3.09467282, 0, 0 ], [ -1.54733641, 2.68095728, 0 ], [ 0, 0, 11.35485898 ] ]

agm001047985

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

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

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 6.4915385, 0, 0 ], [ 0, 6.3683558, 0 ], [ 0, 0, 6.5892344 ] ]

-55.131147

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

[ [ 0, 0.00075146, 0 ], [ 0, -0.00465953, 0 ], [ 0, 0.00081342, -0.00669915 ], [ 0, 0.00081342, 0.00669915 ], [ 0, 0.00114061, -0.00302963 ], [ 0, 0.00114061, 0.00302963 ] ]

0.000001

4.182048

pbe

true

f4709a2838ad506ec40cceba56aef887_187_Tc2As2W2

[ "Cs", "Ga", "O", "Zr" ]

11

A6B2C2D

Cs2Ga2O6Zr

Cs2 Zr1 Ga2 O6

4

[ 1, 1, 1 ]

3

[ [ 6.0447698, 0, 0 ], [ -3.02238489, 5.23179811, -0.19833807 ], [ 0, -3.18810901, 6.64865951 ] ]

agm004571312

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

[ "Cs", "Cs", "Zr", "Ga", "Ga", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.18181818181818182, 0.5454545454545454, 0.09090909090909091 ]

[ [ 0.23649628, 0, 0 ], [ 0, 0.35639554, -0.07978267 ], [ 0, -0.07978451, 0.77672267 ] ]

-69.025214

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

[ [ 0, 0.00481247, -0.00151606 ], [ 0, -0.00481247, 0.00151606 ], [ 0, 0, 0 ], [ 0, 0.00123098, -0.00383751 ], [ 0, -0.00123098, 0.00383751 ], [ 0, -0.0030322, -0.00045507 ], [ 0.00043735, 0.00351951, 0.00230009 ], [ 0.00043735, -0.00351951, -0.00230009 ], [ -0.00043735, -0.00351951, -0.00230009 ], [ -0.00043735, 0.00351951, 0.00230009 ], [ 0, 0.0030322, 0.00045507 ] ]

0

pbe

true

fc7d0ca38d4ea453262cf0c5cf951066_12_Cs2Zr1Ga2O6

[ "Cu", "Ge", "Pm", "Zn" ]

10

A4B3C2D

Cu4Ge3Pm2Zn

Pm2 Zn1 Cu4 Ge3

4

[ 1, 1, 1 ]

3

[ [ 4.14069934, 0, 0 ], [ 0, 4.14069934, 0 ], [ 0, 0, 10.24195059 ] ]

agm004509225

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

[ "Pm", "Pm", "Zn", "Cu", "Cu", "Cu", "Cu", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.4, 0.3, 0.2, 0.1 ]

[ [ -2.1392503, 0, 0 ], [ 0, -2.1392503, 0 ], [ 0, 0, -2.799366 ] ]

-45.904095

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

[ [ 0, 0, -0.00053244 ], [ 0, 0, 0.00053244 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.01688024 ], [ 0, 0, 0.01688024 ], [ 0, 0, 0 ], [ 0, 0, 0.00159902 ], [ 0, 0, -0.00159902 ] ]

-0

4.315541

pbe

true

0c20ba2171c7fd3167e6f1e424e8131c_115_Pm2Zn1Cu4Ge3

[ "Hf", "N", "Rh", "Te" ]

5

A2BCD

HfN2RhTe

Hf1 Te1 Rh1 N2

4

[ 1, 1, 1 ]

3

[ [ 4.03807922, 0, 0 ], [ 0, 4.03807922, 0 ], [ 0, 0, 6.05737072 ] ]

agm001739296

[ [ 2.01903961, 2.01903961, 3.02868536 ], [ 0, 0, 3.02868536 ], [ 0, 0, 0 ], [ 0, 2.01903961, 0 ], [ 2.01903961, 0, 0 ] ]

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

[ "Rh", "Te", "Hf", "N", "N" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.33899754, 0, 0 ], [ 0, 0.33899754, 0 ], [ 0, 0, 0.5754352 ] ]

-34.00315

[ 0.666, 0.031, 0.026, -0.071, -0.071 ]

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

0.60651

5.866077

pbe

true

070dc904bbc7b25d44727d9e3dd484c5_123_Hf1Te1Rh1N2

[ "K", "Li", "O", "P" ]

8

ABCD

KLiOP

K1 Li1 O1 P1

4

[ 1, 1, 1 ]

3

[ [ 3.497324806, 0, 0 ], [ 0, 6.34250453, 0 ], [ 0, 0, 7.410550836 ] ]

oqmd-5194768

[ [ 0, 4.167639999999997, 3.1577400000000013 ], [ 0, 2.174860000000002, 6.863019999999999 ], [ 1.7486599999999992, 5.99848, 0.8258899999999975 ], [ 1.7486599999999992, 0.3440199999999999, 4.531170000000003 ], [ 1.7486599999999992, 0.008170000000000014, 2.6845000000000003 ], [ 1.7486599999999992, 6.334330000000002, 6.389779999999998 ], [ 0, 0.914270000000002, 2.624679999999998 ], [ 0, 5.428230000000002, 6.329960000000003 ] ]

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

[ "K", "K", "Li", "Li", "O", "O", "P", "P" ]

2024-11-01 00:00:00

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 9.43569725, 0, 0 ], [ 0, 7.94483598, 0 ], [ 0, 0, 13.19068747 ] ]

-32.5136

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

[ [ 0, -0.045825, 0.029913 ], [ 0, 0.045825, 0.029913 ], [ 0, 0.017347, -0.010875 ], [ 0, -0.017347, -0.010875 ], [ 0, -0.020476, -0.002422 ], [ 0, 0.020476, -0.002422 ], [ 0, -0.004545, -0.016616 ], [ 0, 0.004545, -0.016616 ] ]

null

pbe

false

7721c203accbcea57dce97cc56cbf159_26_K2Li2P2O2

[ "Ag", "As" ]

4

A3B

Ag3As

Ag3 As1

2

[ 1, 1, 1 ]

3

[ [ 4.85191798, 0.29767692, 0 ], [ -1.52281501, 4.61635723, 0 ], [ 0, 0, 3.21676392 ] ]

agm003812329

[ [ 0, 0, 0 ], [ -0.761407505, 2.308178615, 1.60838196 ], [ 2.42595899, 0.14883846, 1.60838196 ], [ 1.6645514849999998, 2.457017075, 0 ] ]

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

[ "As", "Ag", "Ag", "Ag" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 4.5368786, -0.37998018, 0 ], [ -0.37998018, 4.233421, 0 ], [ 0, 0, 3.285532 ] ]

-12.706526

[ 0, 0, 0, 0 ]

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

0

0.832493

pbe

true

6598764c6ecff50fd84ded557f6f89cb_65_Ag3As1

[ "Ba", "Pd", "Zn" ]

4

A2BC

Ba2PdZn

Ba2 Zn1 Pd1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.99321727, 3.99321727 ], [ 3.99321727, 0, 3.99321727 ], [ 3.99321727, 3.99321727, 0 ] ]

agm002752364

[ [ 0, 0, 0 ], [ 1.996608635, 1.996608635, 1.996608635 ], [ 5.989825905, 5.989825905, 5.989825905 ], [ 3.99321727, 3.99321727, 3.99321727 ] ]

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

[ "Zn", "Ba", "Ba", "Pd" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.271834, 0, 0 ], [ 0, 2.271834, 0 ], [ 0, 0, 2.271834 ] ]

-11.451705

[ 0, 0, 0, 0 ]

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

0

3.932018

pbe

true

1a8c75beb7db3f36a56bff129e013e49_225_Ba2Zn1Pd1

[ "Ac", "La", "Sc" ]

16

A12B3C

Ac3La12Sc

Ac3 La12 Sc1

3

[ 1, 1, 1 ]

3

[ [ 5.30997149, 0, 0 ], [ 0, 5.30997051, 0 ], [ 0, 0, 21.10629055 ] ]

agm005907064

[ [ 0, 0, 5.163524601496429 ], [ 0, 0, 10.553145275 ], [ 0, 0, 15.942765948503572 ], [ 2.654985745, 2.654985255, 0 ], [ 2.654985745, 2.654985255, 5.140009238943052 ], [ 2.654985745, 2.654985255, 10.553145275 ], [ 2.654985745, 2.654985255, 15.96628131105695 ], [ 2.654985745, 0, 2.4721281017096524 ], [ 2.654985745, 0, 7.867050042210668 ], [ 2.654985745, 0, 13.239240507789335 ], [ 2.654985745, 0, 18.634162448290347 ], [ 0, 2.654985255, 2.4721281017096524 ], [ 0, 2.654985255, 7.867050042210668 ], [ 0, 2.654985255, 13.239240507789335 ], [ 0, 2.654985255, 18.634162448290347 ], [ 0, 0, 0 ] ]

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

[ "Ac", "Ac", "Ac", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "La", "Sc" ]

2023-11-16 06:57:59

[ 0.1875, 0.75, 0.0625 ]

[ [ 1.9243428, 0, 0 ], [ 0, 1.924342, 0 ], [ 0, 0, 2.0198133 ] ]

-77.408054

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

[ [ 0, 0, -0.00002762 ], [ 0, 0, 0 ], [ 0, 0, 0.00002762 ], [ 0, 0, 0 ], [ 0, 0, 0.00036579 ], [ 0, 0, 0 ], [ 0, 0, -0.00036579 ], [ 0, 0, 0.00374222 ], [ 0, 0, 0.00127858 ], [ 0, 0, -0.00127858 ], [ 0, 0, -0.00374222 ], [ 0, 0, 0.00374222 ], [ 0, 0, 0.00127858 ], [ 0, 0, -0.00127858 ], [ 0, 0, -0.00374222 ], [ 0, 0, 0 ] ]

-0.002446

28.825903

pbe

true

140a1f60d080942068ff604ca74bb675_123_Ac3La12Sc1

[ "Ac", "Pd", "Sr" ]

5

A3BC

AcPdSr3

Sr3 Ac1 Pd1

3

[ 1, 1, 1 ]

3

[ [ 6.04387313, 0, 0 ], [ 0, 6.04387313, 0 ], [ 0, 0, 6.04387313 ] ]

agm001110492

[ [ 0, 3.021936565, 0 ], [ 0, 0, 3.021936565 ], [ 3.021936565, 0, 0 ], [ 3.021936565, 3.021936565, 3.021936565 ], [ 0, 0, 0 ] ]

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

[ "Sr", "Sr", "Sr", "Ac", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.82887, 0, 0 ], [ 0, 0.82887, 0 ], [ 0, 0, 0.82887 ] ]

-15.071663

[ 0, 0, 0, 0, 0 ]

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

-0.000006

4.594431

pbe

true

2b28cd654e20ab38435a479f59e769f9_221_Sr3Ac1Pd1

[ "Cu", "Nb", "Tc" ]

4

A2BC

CuNb2Tc

Nb2 Tc1 Cu1

3

[ 1, 1, 1 ]

3

[ [ 3.23092594, 0, 0 ], [ 0, 3.23092594, 0 ], [ 0, 0, 6.08598895 ] ]

agm001130241

[ [ 0, 0, 4.576442221262109 ], [ 0, 0, 1.5095467287378905 ], [ 1.61546297, 1.61546297, 3.042994475 ], [ 1.61546297, 1.61546297, 0 ] ]

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

[ "Nb", "Nb", "Tc", "Cu" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -2.3641162, 0, 0 ], [ 0, -2.3641162, 0 ], [ 0, 0, -1.7507561 ] ]

-34.878074

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00362041 ], [ 0, 0, 0.00362041 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.000001

2.622987

pbe

true

e4d15417d10cc082e3035aa3c1c641ed_123_Nb2Tc1Cu1

[ "Au", "Hg", "La" ]

8

A2BC

AuHg2La

La2 Hg4 Au2

3

[ 1, 1, 1 ]

3

[ [ 4.73131858, 0.01592461, -1.31145448 ], [ -0.37822407, 4.71620321, -1.31145347 ], [ 0.01813292, 0.01971275, 9.23901418 ] ]

agm005687991

[ [ 1.5788791519680823, 1.716355771001994, 1.1001039460180115 ], [ 2.792348278031918, 3.0354847989980054, 5.5160022839819876 ], [ 3.765882217255287, 4.093785907844612, -0.15346185851608163 ], [ 0.6053452127447126, 0.658054662155387, 6.769568088516081 ], [ 2.37472575, 0.01781868, 3.96377985 ], [ -0.180045575, 2.36795798, 3.963780355 ], [ 0.8938403614980104, 3.546028571142398, -1.3114537214481556 ], [ 3.4773870685019896, 1.205811998857602, 7.927559951448155 ] ]

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

[ "La", "La", "Hg", "Hg", "Hg", "Hg", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 4.1403956, -0.04743558, -0.0287433 ], [ -0.04743558, 4.1324654, -0.0312447 ], [ -0.02874331, -0.03124471, 4.312471 ] ]

-21.612013

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

[ [ -0.00356572, -0.0038762, -0.01227659 ], [ 0.00356572, 0.0038762, 0.01227659 ], [ -0.00101502, -0.00110341, -0.00271119 ], [ 0.00101502, 0.00110341, 0.00271119 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00267901, 0.00246443, 0 ], [ 0.00267901, -0.00246443, 0 ] ]

0.000001

6.938747

pbe

true

5d4f75439f52967860d8501d4622dbb8_12_La2Hg4Au2

[ "As", "Ce", "Pd", "Sr" ]

6

A2B2CD

As2CePd2Sr

Sr1 Ce1 As2 Pd2

4

[ 1, 1, 1 ]

3

[ [ 4.38166826, 0, 0 ], [ -2.19083413, 3.79463602, 0 ], [ 0, 0, 8.10851881 ] ]

agm004745874

[ [ 0, 0, 0 ], [ 0, 0, 4.054259405 ], [ -2.1908341304870444e-8, 2.5297573593154534, 2.2556401685995793 ], [ 2.190834151908341, 1.2648786606845466, 5.85287864140042 ], [ -2.1908341304870444e-8, 2.5297573593154534, 5.978856806062362 ], [ 2.190834151908341, 1.2648786606845466, 2.129662003937638 ] ]

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

[ "Sr", "Ce", "As", "As", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 3.2701328, 0, 0 ], [ 0, 3.2701328, 0 ], [ 0, 0, 2.7581708 ] ]

-33.876898

[ -0.002, 0.376, -0.013, -0.013, -0.016, -0.016 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00012373 ], [ 0, 0, 0.00012373 ], [ 0, 0, -0.00167197 ], [ 0, 0, 0.00167197 ] ]

0.31317

4.678065

pbe

true

1601140be6fa3f5156a14e6430b1c8e3_164_Sr1Ce1As2Pd2

[ "Fe", "Ir", "Mg" ]

4

A2BC

Fe2IrMg

Mg1 Fe2 Ir1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.95219053, 2.95219053 ], [ 2.95219053, 0, 2.95219053 ], [ 2.95219053, 2.95219053, 0 ] ]

agm002696212

[ [ 0, 0, 0 ], [ 2.95219053, 2.95219053, 2.95219053 ], [ 1.476095265, 1.476095265, 1.476095265 ], [ 4.428285795000001, 4.428285795000001, 4.428285795000001 ] ]

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

[ "Mg", "Ir", "Fe", "Fe" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 5.003977, 0, 0 ], [ 0, 5.003977, 0 ], [ 0, 0, 5.003977 ] ]

-26.148314

[ 0, 0, 0, 0 ]

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

0.000415

10.295075

pbe

true

4a0f740352a70b8910d09eec8d3a3bc8_225_Mg1Fe2Ir1

[ "B", "Cr", "Mg", "Ru" ]

5

A2BCD

BCr2MgRu

Mg1 Cr2 B1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 3.97253011, 0, 0 ], [ 0, 4.11489186, 0 ], [ 0, 0, 3.97253011 ] ]

agm001458573

[ [ 0, 2.05744593, 0 ], [ 1.986265055, 2.05744593, 1.986265055 ], [ 0, 0, 0 ], [ 0, 0, 1.986265055 ], [ 1.986265055, 0, 0 ] ]

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

[ "Ru", "Mg", "B", "Cr", "Cr" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 6.951895, 0, 0 ], [ 0, 5.96995, 0 ], [ 0, 0, 6.951895 ] ]

-35.476563

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

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

-0.000497

6.150645

pbe

true

5c19db859bf99ff613a5c32697dc494a_123_Mg1Cr2B1Ru1

[ "H", "O", "Se" ]

80

A5B4C

H4O5Se

H4 O5 Se1

3

[ 1, 1, 1 ]

3

[ [ 8.4958, 0, 0 ], [ 0, 10.4528, 0 ], [ 0, 0, 9.1307 ] ]

oqmd-9990569

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2024-11-01 00:00:00

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Be16RuTi2

Ti2 Be16 Ru1

3

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3

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2023-11-16 06:57:59

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pbe

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[ "Pb", "Rh" ]

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A3B

Pb3Rh

Rh1 Pb3

2

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[ "Rh", "Pb", "Pb", "Pb" ]

2023-11-16 06:57:59

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3

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3

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[ "Os", "Os", "Os", "Os", "Bi", "Bi", "Bi", "Bi", "Pd", "Pd" ]

2023-11-16 06:57:59

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pbe

true

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[ "Cd", "La", "Ni" ]

4

A2BC

Cd2LaNi

La1 Cd2 Ni1

3

[ 1, 1, 1 ]

3

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[ "Cd", "Cd", "La", "Ni" ]

2023-11-16 06:57:59

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