LeMaterial/LeMat-BulkUnique · Datasets at Hugging Face

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

7

A5BC

AuS5Tl

Tl1 Au1 S5

3

[ 1, 1, 1 ]

3

[ [ 3.62396198, 1.24527511, -2.41742294 ], [ 1.25088605, 6.13695353, -3.17078481 ], [ 0.19293882, 1.44280464, 9.07728406 ] ]

agm005746156

[ [ 2.714926356222165, 5.275167366410717, 0.2613030652286539 ], [ 1.2592607733679844, 3.548227348818621, 6.6074978696487126 ], [ 3.3240849630229796, 1.3889387062039449, -1.9443652944575585 ], [ 4.199682710842832, 4.407170383584085, -2.7378550225915435 ], [ 0.769595183688855, 1.7256917835165175, 1.1547482446676787 ], [ 2.5180584756918605, 4.876570810130684, 3.6102376412666857 ], [ 1.7657966433378742, 3.1227120002650435, 4.278131394598854 ] ]

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

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

2023-11-16 06:57:59

[ 0.14285714285714285, 0.7142857142857143, 0.14285714285714285 ]

[ [ 1.5909568, 0.07518066, 0.06017759 ], [ 0.07518062, 1.5498605, 0.08355411 ], [ 0.06017758, 0.08355412, 1.2720157 ] ]

-26.393058

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

[ [ 0.00161632, -0.00038886, 0.00122743 ], [ -0.00169432, 0.00118216, -0.00057944 ], [ 0.00125408, 0.00064049, -0.00140586 ], [ -0.0002221, 0.00121503, 0.00104229 ], [ -0.00118997, -0.00381242, -0.00221627 ], [ 0.00002067, 0.00027348, 0.00373554 ], [ 0.00021533, 0.00089011, -0.0018037 ] ]

0

-0.119694

pbe

true

add461aa7ba5402b1b8a4eae18561b57_1_Tl1Au1S5

[ "Ca", "Li", "P" ]

12

ABC

CaLiP

Li4 Ca4 P4

3

[ 1, 1, 1 ]

3

[ [ 4.36433253, 0.00860673, 0 ], [ -4.38225994, 8.09155458, 0 ], [ 0, 0, 20.565894 ] ]

agm2000105899

[ [ -0.08779949154258371, 2.0291550299226215, 9.0814370860797 ], [ 2.0931239939561186, 3.1761381321636892, 10.370230505066461 ], [ -2.28017220277878, 7.21761448729815, 10.19566411191036 ], [ -0.0967642019525321, 6.0792364119575915, 11.48445609128454 ], [ -2.2748176082086347, 4.503849774379564, 13.065893955533701 ], [ -0.09161030454356314, 4.803112918623427, 8.38465986720408 ], [ -0.08264843381814445, 0.7530328270198912, 12.181233927136981 ], [ 2.0984790222704044, 0.4623746351299734, 7.49999983880736 ], [ -2.2796038631053444, 7.1597315217361315, 12.60197427713202 ], [ -0.09913661973322314, 7.588132884880329, 9.00771082399698 ], [ -0.09017317910301281, 3.5380533633865086, 11.558183381661959 ], [ 2.093693596955424, 3.1182562221185934, 7.9639201341858605 ] ]

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

[ "Li", "Li", "Li", "Li", "Ca", "Ca", "Ca", "Ca", "P", "P", "P", "P" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.2829834, 0.01307572, 0 ], [ 0.01307569, 0.27505094, 0 ], [ 0, 0, -0.16466974 ] ]

-45.76949

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

[ [ 0.00270403, -0.00411875, -0.00252531 ], [ -0.00142457, -0.00201348, 0.0060316 ], [ -0.00142457, -0.00201348, -0.0060316 ], [ 0.00270403, -0.00411875, 0.00252531 ], [ 0.00070659, 0.00269532, 0.00148096 ], [ -0.00152264, 0.00100228, 0.00090314 ], [ -0.00152264, 0.00100228, -0.00090314 ], [ 0.00070659, 0.00269532, -0.00148096 ], [ -0.00038745, 0.00506591, -0.00208852 ], [ -0.00007596, -0.00263129, -0.00269606 ], [ -0.00007596, -0.00263129, 0.00269606 ], [ -0.00038745, 0.00506591, 0.00208852 ] ]

0

-0.007156

pbe

true

db80b8eee2a51d245b98669907276916_26_Li4Ca4P4

[ "Ca", "P", "Ru" ]

4

A2BC

CaP2Ru

Ca1 P2 Ru1

3

[ 1, 1, 1 ]

3

[ [ 5.25973467, -0.00792903, 0 ], [ 2.48970583, 4.63316701, 0 ], [ -3.87472245, -2.3126203, 2.70244052 ] ]

agm004429189

[ [ 2.6298662349999997, -0.003965169999999851, 1.35122026 ], [ 0, 0, 0 ], [ 1.244851815, 2.31658285, 1.35122026 ], [ 3.87472025, 2.3126189900000003, 0 ] ]

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

[ "Ca", "P", "P", "Ru" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.2284584, -0.05874309, -0.00000189 ], [ -0.05874309, 2.2918198, -0.00000113 ], [ -0.00000189, -0.00000113, 2.326873 ] ]

-21.985499

[ 0, 0, 0, 0 ]

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

0.000079

3.752109

pbe

true

9c331d9de209ad74eed20867237039e8_119_Ca1P2Ru1

[ "Cd", "Pt", "Rb" ]

4

A2BC

CdPt2Rb

Rb1 Cd1 Pt2

3

[ 1, 1, 1 ]

3

[ [ 4.7184698, 0, 0 ], [ 2.3592349, 4.08631471, 0 ], [ 2.3592349, 1.36210491, 6.17321439 ] ]

agm001930627

[ [ 4.7184698, 2.72420981, 3.086607195 ], [ 2.359237235642551, 1.362106251974816, 0.1459609626086136 ], [ 7.0777023643574495, 4.086313368025184, 6.027253427391386 ], [ 0, 0, 0 ] ]

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

[ "Rb", "Pt", "Pt", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 3.7731578, 0, 0 ], [ 0, 3.7731578, 0 ], [ 0, 0, 3.383307 ] ]

-14.756087

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00102033 ], [ 0, 0, -0.00102033 ], [ 0, 0, 0 ] ]

-0.000019

2.557798

pbe

true

27f66f9d08fa5cf49dea45c9abc63d17_166_Rb1Cd1Pt2

[ "F", "H", "Hg" ]

4

A2BC

F2HHg

Hg1 H1 F2

3

[ 1, 1, 1 ]

3

[ [ 0, 2.8652403, 2.8652403 ], [ 2.8652403, 0, 2.8652403 ], [ 2.8652403, 2.8652403, 0 ] ]

agm002683258

[ [ 0, 0, 0 ], [ 2.8652403, 2.8652403, 2.8652403 ], [ 1.43262015, 1.43262015, 1.43262015 ], [ 4.29786045, 4.29786045, 4.29786045 ] ]

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

[ "H", "Hg", "F", "F" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.2302465, 0, 0 ], [ 0, 2.2302465, 0 ], [ 0, 0, 2.2302465 ] ]

-9.301282

[ 0.345, 0.003, 0.083, 0.083 ]

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

0.945483

0.920567

pbe

true

65b257926ffbcebd91c4f56f987e0531_225_Hg1H1F2

[ "Ga", "Ir", "Ni" ]

4

A2BC

GaIrNi2

Ga1 Ni2 Ir1

3

[ 1, 1, 1 ]

3

[ [ 0, 2.94014113, 2.94014113 ], [ 2.94014113, 0, 2.94014113 ], [ 2.94014113, 2.94014113, 0 ] ]

agm002714153

[ [ 1.470070565, 1.470070565, 1.470070565 ], [ 4.410211695, 4.410211695, 4.410211695 ], [ 2.94014113, 2.94014113, 2.94014113 ], [ 0, 0, 0 ] ]

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

[ "Ni", "Ni", "Ir", "Ga" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ -4.979194, 0, 0 ], [ 0, -4.979194, 0 ], [ 0, 0, -4.979194 ] ]

-23.804893

[ 0, 0, 0, 0 ]

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

0

1.180889

pbe

true

9233a1bbdafe5f4b7eb71105c915b1be_225_Ga1Ni2Ir1

[ "Ge", "Pt", "Pu" ]

6

A4BC

GePtPu4

Pu4 Ge1 Pt1

3

[ 1, 1, 1 ]

3

[ [ 5.21679585, 0, 0 ], [ 2.60839793, 4.51787773, 0 ], [ 2.60839793, 1.50595925, 6.24730331 ] ]

agm003740070

[ [ 7.825191199154667, 4.517876242037581, 2.7524668793756883 ], [ 2.6084005108453314, 1.505960737962419, 3.494836430624312 ], [ 5.216798461820322, 3.0119199928040348, 0.1669195730567646 ], [ 5.216793248179678, 3.0119169871959657, 6.080383736943236 ], [ 5.216795855, 3.0119184900000002, 3.123651655 ], [ 0, 0, 0 ] ]

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

[ "Pu", "Pu", "Pu", "Pu", "Ge", "Pt" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.16666666666666666, 0.6666666666666666 ]

[ [ 5.7871556, 0, 0 ], [ 0, 5.7871556, 0 ], [ 0, 0, 3.5245762 ] ]

-69.841189

[ -5.463, -5.463, 5.476, 5.476, 0.117, 0.042 ]

[ [ 0, 0, 0.0036624 ], [ 0, 0, -0.0036624 ], [ 0, 0, -0.00477057 ], [ 0, 0, 0.00477057 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0.076623

21.582172

pbe

true

66ebd42875a1fe1bc70119b1607ef23d_166_Pu4Ge1Pt1

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

12

A3B2C

H3NaRb2

Rb4 Na2 H6

3

[ 1, 1, 1 ]

3

[ [ 6.46380455, 0, 0 ], [ 0, 6.67938974, -0.10398972 ], [ 0, -2.29133695, 6.27493715 ] ]

agm003415710

[ [ 4.8478534125, 2.971556684205047, 0.9816752842376408 ], [ 1.6159511375, 1.4164961057949543, 5.189272145762359 ], [ 1.6159511375, 4.436483710573034, 3.0418117732754304 ], [ 4.8478534125, -0.048430920573034116, 3.1291356567245705 ], [ 4.8478534125, 3.9844844086337305, 5.603406567342912 ], [ 1.6159511375, 0.40356838136627, 0.5675408626570884 ], [ 1.6159511375, 1.674345836518596, 2.3546435358166304 ], [ 4.8478534125, 2.7137069534814042, 3.81630389418337 ], [ 3.231902275, -0.9628036350471479, 5.330240343007777 ], [ 0, -0.9628036350471479, 5.330240343007777 ], [ 3.231902275, 5.350856425047148, 0.8407070869922236 ], [ 0, 5.350856425047148, 0.8407070869922236 ] ]

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

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

2023-11-16 06:57:59

[ 0.5, 0.16666666666666666, 0.3333333333333333 ]

[ [ 3.840575, 0, 0 ], [ 0, 3.5172627, -0.16816097 ], [ 0, -0.16816097, 3.4003532 ] ]

-28.224345

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

[ [ 0, 0.00291627, 0.00076258 ], [ 0, -0.00291627, -0.00076258 ], [ 0, 0.00023723, -0.00300497 ], [ 0, -0.00023723, 0.00300497 ], [ 0, -0.0034268, -0.00481913 ], [ 0, 0.0034268, 0.00481913 ], [ 0, 0.00215541, 0.00303116 ], [ 0, -0.00215541, -0.00303116 ], [ 0, -0.0040539, 0.00288265 ], [ 0, -0.0040539, 0.00288265 ], [ 0, 0.0040539, -0.00288265 ], [ 0, 0.0040539, -0.00288265 ] ]

-0

0

pbe

true

d171f63a9a4665d960fe4f048c8b0067_63_Rb4Na2H6

[ "Ir", "Li", "Se" ]

14

A3B3C

IrLi3Se3

Li6 Ir2 Se6

3

[ 1, 1, 1 ]

3

[ [ 13.57016907, 2e-8, 0 ], [ -7.5e-7, 4.83574416, 0 ], [ 0, 0, 18.45598365 ] ]

agm2000089482

[ [ 5.0828365104511395, 3.7934184215628575, 9.992210736384923 ], [ 8.48733097576293, 3.7934183782230315, 9.99221036726525 ], [ 11.867921420451149, 1.3755463032054158, 9.992210551825085 ], [ 1.7022468157629307, 1.3755462882230314, 9.992210182705414 ], [ 13.570168602956889, 2.1363764689748095, 7.286870456303022 ], [ 6.785083692956874, 4.554248635689692, 7.286870456303022 ], [ 13.570168316929156, 3.980585718354699, 9.312204632796586 ], [ 6.785084156929164, 1.5627135799972574, 9.312204817356422 ], [ 1.9929358830014254, 3.787908715185318, 10.489476763461152 ], [ 11.577231604921693, 3.787908729310854, 10.489476763461152 ], [ 8.778021064404822, 1.3700365484704353, 10.489476763461152 ], [ 4.792147580623383, 1.3700366393108545, 10.489476578901314 ], [ 13.570168229641643, 4.543385823438435, 7.033493239887758 ], [ 6.785084069641645, 2.125513733438435, 7.033493239887758 ] ]

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Ir", "Ir", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.42857142857142855, 0.42857142857142855 ]

[ [ 0.10371101, -3e-8, 2e-8 ], [ -3e-8, 0.16300824, -0.1555227 ], [ 2e-8, -0.15552269, -0.12000703 ] ]

-56.79304

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

[ [ -0.00168594, -0.01306848, -0.00112703 ], [ 0.00168594, -0.01306848, -0.00112703 ], [ -0.00168594, -0.01306848, -0.00112703 ], [ 0.00168594, -0.01306848, -0.00112703 ], [ 0, 0.02085783, 0.00014909 ], [ 0, 0.02085783, 0.00014909 ], [ 0, -0.00015683, 0.00005537 ], [ 0, -0.00015683, 0.00005537 ], [ 0.00099105, -0.00098565, 0.00049296 ], [ -0.00099105, -0.00098565, 0.00049296 ], [ 0.00099105, -0.00098565, 0.00049296 ], [ -0.00099105, -0.00098565, 0.00049296 ], [ 0, 0.00740727, 0.00106368 ], [ 0, 0.00740727, 0.00106368 ] ]

0

-0.320967

pbe

true

f31b38745c87b9ef20c4239349d6304a_8_Li6Ir2Se6

[ "La", "Na", "S" ]

8

A4B3C

La3NaS4

Na1 La3 S4

3

[ 1, 1, 1 ]

3

[ [ 5.85449265, 0, 0 ], [ 0, 5.85449265, 0 ], [ 0, 0, 5.85449265 ] ]

agm006016996

[ [ 0, 0, 0 ], [ 2.927246325, 0, 0 ], [ 0, 2.927246325, 0 ], [ 0, 0, 2.927246325 ], [ 2.927246325, 2.927246325, 2.927246325 ], [ 0, 2.927246325, 2.927246325 ], [ 2.927246325, 0, 2.927246325 ], [ 2.927246325, 2.927246325, 0 ] ]

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

[ "Na", "S", "S", "S", "S", "La", "La", "La" ]

2023-11-16 06:57:59

[ 0.375, 0.125, 0.5 ]

[ [ 0.29042587, 0, 0 ], [ 0, 0.29042587, 0 ], [ 0, 0, 0.29042587 ] ]

-48.821117

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

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

0.000001

2.941371

pbe

true

83fbc6ac8d1d794eaea7a113a9687555_221_Na1La3S4

[ "Mg", "Ni", "Tm" ]

10

A2B2C

MgNi2Tm2

Tm4 Mg2 Ni4

3

[ 1, 1, 1 ]

3

[ [ 3.69186132, 0, 0 ], [ 0, 7.26996457, 0.00559827 ], [ 0, -0.00558442, 7.26995545 ] ]

agm002160902

[ [ 0, 0.8888727947396773, 2.744703526031008 ], [ 0, 2.7391343645247437, 6.381100134049783 ], [ 0, 4.525288611709435, 0.8944456219730326 ], [ 0, 6.375550980129565, 4.530843611899153 ], [ 0, -0.0055586086660338995, 7.269951616797471 ], [ 0, 3.6322148681480173, 3.637773534910594 ], [ 1.84593066, 1.2388531049919385, 4.878499967952694 ], [ 1.84593066, 2.391484214613097, 1.2444047737566453 ], [ 1.84593066, 4.872942906561927, 6.031139604165649 ], [ 1.84593066, 6.025575685091817, 2.3970485551318084 ] ]

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

[ "Ni", "Ni", "Ni", "Ni", "Mg", "Mg", "Tm", "Tm", "Tm", "Tm" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ -3.6775975, 0, 0 ], [ 0, -2.5063734, -0.03446477 ], [ 0, -0.03446115, -2.5066612 ] ]

-48.304836

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

[ [ 0, 0.00514605, -0.00516016 ], [ 0, -0.00969536, -0.00991967 ], [ 0, 0.0099322, 0.00976118 ], [ 0, -0.00545909, 0.00553471 ], [ 0, 0.00037334, 0.00015705 ], [ 0, -0.00027104, -0.00025383 ], [ 0, 0.01648989, 0.01575779 ], [ 0, -0.00991299, 0.01014187 ], [ 0, 0.00937463, -0.00993751 ], [ 0, -0.01597764, -0.01608145 ] ]

0.004527

9.512398

pbe

true

8cc30a3a6765024ab8dd02af52b9ce96_127_Tm4Mg2Ni4

[ "Nd", "Si", "Th" ]

18

A4B3C2

Nd2Si4Th3

Nd4 Th6 Si8

3

[ 1, 1, 1 ]

3

[ [ 7.8441662, 0.27117266, 0 ], [ -2.3049214, 7.48317789, 0 ], [ 0, 0, 7.88803237 ] ]

agm005680208

[ [ 4.2227646385512045, 1.7231748134647369, 2.490175305295011 ], [ 5.238563261448796, 6.166762066535264, 6.434191490295011 ], [ 1.3164801614487962, 6.031175736535263, 5.397857064704989 ], [ 0.30068153855120405, 1.587588483464737, 1.453840879704989 ], [ -1.1524607, 3.741588945, 3.944016185 ], [ 2.7696224000000003, 3.8771752750000004, 0 ], [ 5.364790178575304, 1.9985643092075198, 6.456125978547242 ], [ 4.096537721424696, 5.8913725707924804, 2.512109793547241 ], [ 0.17445462142469598, 5.755786240792481, 1.431906391452759 ], [ 1.442707078575304, 1.8629779792075198, 5.375922576452759 ], [ 6.801558653344828, 0.9123348285523427, 4.101267581030193 ], [ 2.6597692466551726, 6.977602051447658, 0.1572513960301928 ], [ -1.262313853344828, 6.842015721447657, 3.786764788969807 ], [ 2.8794755533448284, 0.7767484985523427, 7.730780973969807 ], [ 5.7765398132860994, 3.937441348716729, 0.9212222394458721 ], [ 3.6847880867139002, 3.9524955312832706, 4.865238424445872 ], [ -0.23729501328609995, 3.816909201283271, 6.966810130554128 ], [ 1.8544567132861003, 3.8018550187167293, 3.022793945554128 ] ]

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

[ "Nd", "Nd", "Nd", "Nd", "Th", "Th", "Th", "Th", "Th", "Th", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si" ]

2023-11-16 06:57:59

[ 0.2222222222222222, 0.4444444444444444, 0.3333333333333333 ]

[ [ 0.81976396, 0.02421653, 0 ], [ 0.02421649, 0.6896775, 0 ], [ 0, 0, 0.6933579 ] ]

-118.737656

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

[ [ 0.00234353, 0.00155637, 0.00265275 ], [ -0.00234353, -0.00155637, 0.00265275 ], [ -0.00234353, -0.00155637, -0.00265275 ], [ 0.00234353, 0.00155637, -0.00265275 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00048687, -0.00016392, -0.00120261 ], [ -0.00048687, 0.00016392, -0.00120261 ], [ -0.00048687, 0.00016392, 0.00120261 ], [ 0.00048687, -0.00016392, 0.00120261 ], [ 0.00413918, -0.00071923, 0.00036399 ], [ -0.00413918, 0.00071923, 0.00036399 ], [ -0.00413918, 0.00071923, -0.00036399 ], [ 0.00413918, -0.00071923, -0.00036399 ], [ 0.00280983, -0.0012376, -0.00024209 ], [ -0.00280983, 0.0012376, -0.00024209 ], [ -0.00280983, 0.0012376, 0.00024209 ], [ 0.00280983, -0.0012376, 0.00024209 ] ]

-0.000022

18.468948

pbe

true

9df57b69869975c785dbc362d75963a4_14_Nd4Th6Si8

[ "Sb", "Sc", "Tl" ]

4

A2BC

SbScTl2

Sc1 Tl2 Sb1

3

[ 1, 1, 1 ]

3

[ [ 4.48861025, 0, 0 ], [ 0, 4.48092057, 0 ], [ 0, 0, 5.23708512 ] ]

agm003986828

[ [ 2.244305125, 0, 2.61854256 ], [ 0, 2.240460285, 2.61854256 ], [ 0, 0, 0 ], [ 2.244305125, 2.240460285, 0 ] ]

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

[ "Sb", "Sc", "Tl", "Tl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 3.1081567, 0, 0 ], [ 0, 3.2993484, 0 ], [ 0, 0, 3.4756954 ] ]

-15.907742

[ 0, 0, 0, 0 ]

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

0.000001

2.515091

pbe

true

37306821835dc5b2d15782d1c20d1f83_123_Sc1Tl2Sb1

[ "Al", "Ba", "Na", "O" ]

8

A4B2CD

AlBa2NaO4

Ba2 Na1 Al1 O4

4

[ 1, 1, 1 ]

3

[ [ 5.95458529, -0.3906344, -0.59842917 ], [ -2.89060084, 5.2205462, 0.59843365 ], [ -2.89060705, -1.5530867, 5.01997124 ] ]

agm004765005

[ [ 0.08669025250000006, 3.331820775, 1.4046034625000001 ], [ 0, 0, 0 ], [ 0.08668714750000017, -0.054995674999999966, 3.6153722575000002 ], [ -2.8906039449999996, 1.8337297500000003, 2.8092024450000004 ], [ 1.279716364060855, 1.1707583077708472, 2.043504268380318 ], [ -2.1697174362108758, 0.20099968566783222, 3.125827800624135 ], [ 3.577866578923366, 2.29251928374393, 0.6941460100871134 ], [ -2.3411107067670724, 2.88937976418662, 4.176468895155468 ] ]

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

[ "Ba", "Ba", "Na", "Al", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.125, 0.25, 0.125, 0.5 ]

[ [ 2.0073202, -0.98810726, -1.5137413 ], [ -0.9881068, 1.0765468, 0.9602815 ], [ -1.5137416, 0.96028095, 1.9208288 ] ]

-48.131041

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.0030161, -0.00285517, 0.00214857 ], [ 0.00410405, -0.00140093, 0.00174911 ], [ -0.00129788, -0.00037924, -0.00447626 ], [ 0.00020993, 0.00463534, 0.00057858 ] ]

0.000001

0

pbe

true

8aeff92029a6bc1dfc921c975268591a_82_Ba2Na1Al1O4

[ "Au", "H", "Ir", "Th" ]

12

A8B2CD

AuH8Ir2Th

Th1 H8 Ir2 Au1

4

[ 1, 1, 1 ]

3

[ [ 4.32405232, 0, 0 ], [ 2.16202615, 4.61211853, 0.37639648 ], [ 2.16202616, 2.22002858, 5.79738237 ] ]

agm004875915

[ [ 4.324052314999999, 3.416073555, 3.0868894250000003 ], [ 6.486080634660329, 4.568433438002032, 3.335783781825481 ], [ 4.3240544552849665, 2.6319131092785297, 0.8980334633237178 ], [ 2.162023995339671, 2.2637136719979685, 2.8379950681745196 ], [ 4.324054498767353, 4.200234000721471, 5.275745386676283 ], [ 3.2501230534150243, 0.7795510900921426, 1.525338957514169 ], [ 5.397981576584975, 6.052596019907857, 4.648439892485832 ], [ 1.0739249416577938, 0.7795510900921426, 1.525338957514169 ], [ 7.574179688342206, 6.052596019907857, 4.648439892485832 ], [ 2.1620261566017502, 1.9813924593106793, 1.2092359827266563 ], [ 6.4860784733982495, 4.850754650689321, 4.964542867273344 ], [ 0, 0, 0 ] ]

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

[ "Th", "H", "H", "H", "H", "H", "H", "H", "H", "Ir", "Ir", "Au" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.6666666666666666, 0.16666666666666666, 0.08333333333333333 ]

[ [ 15.270665, -2e-8, -1e-8 ], [ -2e-8, 15.377994, -0.02525975 ], [ -1e-8, -0.02525964, 14.077774 ] ]

-56.440446

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

[ [ 0, 0, 0 ], [ 0, -0.00333724, 0.03394658 ], [ 0, 0.00613545, -0.0177896 ], [ 0, 0.00333724, -0.03394658 ], [ 0, -0.00613545, 0.0177896 ], [ -0.02460887, 0.02112046, -0.00310008 ], [ 0.02460887, -0.02112046, 0.00310008 ], [ 0.02460887, 0.02112046, -0.00310008 ], [ -0.02460887, -0.02112046, 0.00310008 ], [ 0, -0.04075752, 0.01962045 ], [ 0, 0.04075752, -0.01962045 ], [ 0, 0, 0 ] ]

0.000001

2.911499

pbe

true

b3678b36e327185f9a0f5cec62f987ac_12_Th1H8Ir2Au1

[ "Be", "Br", "Mn", "Se" ]

5

A2BCD

BeBrMnSe2

Mn1 Be1 Se2 Br1

4

[ 1, 1, 1 ]

3

[ [ 4.486458, 0, 0 ], [ 0, 4.486458, 0 ], [ 0, 0, 5.2851843 ] ]

agm001790514

[ [ 0, 0, 0 ], [ 2.243229, 2.243229, 2.64259215 ], [ 0, 2.243229, 0 ], [ 2.243229, 0, 0 ], [ 0, 0, 2.64259215 ] ]

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

[ "Be", "Mn", "Se", "Se", "Br" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.823635, 0, 0 ], [ 0, 1.823635, 0 ], [ 0, 0, 2.3894908 ] ]

-20.491387

[ 0.004, 4.457, 0.022, 0.022, 0.051 ]

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

4.997319

1.856572

pbe

true

70859399dfa3862095ccd26ff2bfec09_123_Mn1Be1Se2Br1

[ "Ca", "Cl", "Sb", "Sr" ]

4

ABCD

CaClSbSr

Sr1 Ca1 Sb1 Cl1

4

[ 1, 1, 1 ]

3

[ [ 5.50481135, 0, 0 ], [ 2.75240567, 4.76730647, 0 ], [ 2.75240567, 1.58910216, 4.49465964 ] ]

agm001398363

[ [ 0, 0, 0 ], [ 8.257217017499999, 4.7673064725, 3.37099473 ], [ 5.504811344999999, 3.1782043150000003, 2.24732982 ], [ 2.7524056724999997, 1.5891021575000002, 1.12366491 ] ]

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

[ "Sb", "Ca", "Cl", "Sr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 0.12527284, 0, 0 ], [ 0, 0.12527284, 0 ], [ 0, 0, 0.12527284 ] ]

-15.26602

[ 0, 0, 0, 0 ]

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

0.000004

-0.000195

pbe

true

7001805e6bb9d5336b3a423d4a7e2dd4_216_Sr1Ca1Sb1Cl1

[ "Cu", "Ti", "V", "Y" ]

5

A2BCD

CuTiV2Y

Y1 Ti1 V2 Cu1

4

[ 1, 1, 1 ]

3

[ [ 4.67177629, 0, 0 ], [ 0, 4.74803827, 0 ], [ 0, 0, 4.67177629 ] ]

agm001604848

[ [ 0, 0, 0 ], [ 2.335888145, 2.374019135, 2.335888145 ], [ 0, 2.374019135, 0 ], [ 0, 0, 2.335888145 ], [ 2.335888145, 0, 0 ] ]

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

[ "Y", "Ti", "Cu", "V", "V" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ -0.10023051, 0, 0 ], [ 0, 0.8982437, 0 ], [ 0, 0, -0.10023051 ] ]

-27.822178

[ 0.068, 0.159, 0.022, 1.187, 1.372 ]

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

3.176106

6.672739

pbe

true

c86a4b8e1469de1c6b5d8b89b0688546_123_Y1Ti1V2Cu1

[ "F", "Hf", "O", "P" ]

5

A2BCD

F2HfOP

Hf1 P1 O1 F2

4

[ 1, 1, 1 ]

3

[ [ 4.30969463, 0, 0 ], [ 0, 4.30969463, 0 ], [ 0, 0, 4.03303757 ] ]

agm001700754

[ [ 2.154847315, 2.154847315, 2.016518785 ], [ 0, 0, 0 ], [ 0, 0, 2.016518785 ], [ 0, 2.154847315, 0 ], [ 2.154847315, 0, 0 ] ]

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

[ "P", "Hf", "O", "F", "F" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.8885636, 0, 0 ], [ 0, 2.8885636, 0 ], [ 0, 0, 1.4430606 ] ]

-33.897449

[ 1.186, 0.012, 0.133, 0.077, 0.077 ]

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

2.98473

0.330831

pbe

true

6ac9eee561bdca7535eae7854cb1afa4_123_Hf1P1O1F2

[ "Ge", "K", "Np", "O" ]

14

A8B3C2D

Ge2K3NpO8

K3 Np1 Ge2 O8

4

[ 1, 1, 1 ]

3

[ [ 5.90093389, 0, 0 ], [ -2.95046694, 5.11035865, 0 ], [ 0, 0, 7.80874085 ] ]

agm004667486

[ [ -2.61713361932559e-8, 3.4069057837011956, 5.539684898722667 ], [ 2.9504669761713362, 1.7034528662988044, 2.269055951277333 ], [ 0, 0, 0 ], [ 0, 0, 3.904370425 ], [ -2.61713361932559e-8, 3.4069057837011956, 1.9205523156662843 ], [ 2.9504669761713362, 1.7034528662988044, 5.888188534333716 ], [ -2.61713361932559e-8, 3.4069057837011956, 0.23128732949837552 ], [ 2.9504669761713362, 1.7034528662988044, 7.577453520501625 ], [ -1.4357061807121745, 4.235811118193432, 2.6607538711623824 ], [ 4.386173130712174, 0.8745475318065681, 5.147986978837618 ], [ 3.12159925673461e-8, 1.7490950125095497, 2.6607538711623824 ], [ 2.950466918784007, 3.3612636374904508, 5.147986978837618 ], [ 1.4357062480101903, 4.235811118193432, 2.6607538711623824 ], [ 1.5147607019898102, 0.8745475318065681, 5.147986978837618 ] ]

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

[ "K", "K", "K", "Np", "Ge", "Ge", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.21428571428571427, 0.07142857142857142, 0.5714285714285714 ]

[ [ 0.68578094, 0, 0 ], [ 0, 0.68578094, 0 ], [ 0, 0, 0.98453426 ] ]

-93.619634

[ 0.001, 0.001, 0, 2.227, -0.003, -0.003, -0.02, -0.02, -0.035, -0.035, -0.035, -0.035, -0.035, -0.035 ]

[ [ 0, 0, -0.00065181 ], [ 0, 0, 0.00065181 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00243951 ], [ 0, 0, 0.00243951 ], [ 0, 0, -0.00312227 ], [ 0, 0, 0.00312227 ], [ -0.00108716, 0.00062767, 0.0004133 ], [ 0.00108716, -0.00062767, -0.0004133 ], [ 0, -0.00125534, 0.0004133 ], [ 0, 0.00125534, -0.0004133 ], [ 0.00108716, 0.00062767, 0.0004133 ], [ -0.00108716, -0.00062767, -0.0004133 ] ]

1.999999

7.273598

pbe

true

3dbf9992eb8b459dce843468ff27427f_164_K3Np1Ge2O8

[ "La", "O", "Te", "Tm" ]

10

A2BCD

LaO2TeTm

La2 Tm2 Te2 O4

4

[ 1, 1, 1 ]

3

[ [ 4.15109405, 0, 0 ], [ 0, 6.96229137, -0.3948039 ], [ 0, -1.97518884, 7.68252719 ] ]

agm004999495

[ [ 1.0377735125, 2.9277575533887967, 6.84540857871856 ], [ 3.1133205375, 2.0593449766112037, 0.44231471128144023 ], [ 1.0377735125, 3.7160477528335907, 2.926307698287073 ], [ 3.1133205375, 1.2710547771664094, 4.361415591712928 ], [ 1.0377735125, -1.1212630408272994, 5.665008628939656 ], [ 3.1133205375, 6.1083655708273, 1.622714661060344 ], [ 3.1133205375, 2.7969855051098755, 2.784816067676777 ], [ 1.0377735125, 2.190117024890124, 4.5029072223232225 ], [ 3.1133205375, 1.8710694264514265, 6.470079942376952 ], [ 1.0377735125, 3.1160331035485735, 0.8176433476230489 ] ]

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

[ "La", "La", "Tm", "Tm", "Te", "Te", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.10360786, 0, 0 ], [ 0, 0.1508927, -0.00621842 ], [ 0, -0.00621846, 0.02572433 ] ]

-74.814274

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

[ [ 0, -0.0042913, -0.00049168 ], [ 0, 0.0042913, 0.00049168 ], [ 0, -0.00385793, 0.00200933 ], [ 0, 0.00385793, -0.00200933 ], [ 0, -0.00094395, 0.00032565 ], [ 0, 0.00094395, -0.00032565 ], [ 0, 0.00311572, 0.00307295 ], [ 0, -0.00311572, -0.00307295 ], [ 0, -0.0028147, 0.00101298 ], [ 0, 0.0028147, -0.00101298 ] ]

0

pbe

true

8ef37c446203db07aa9cab01db87d081_11_La2Tm2Te2O4

[ "Rb", "Sc", "Se", "Te" ]

11

A6B2C2D

Rb2ScSe6Te2

Rb2 Sc1 Te2 Se6

4

[ 1, 1, 1 ]

3

[ [ 7.88476362, 0, 0 ], [ -3.9423818, 7.9699014, 0.9349931 ], [ 0, -3.58112842, 6.30307139 ] ]

agm004578013

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

[ "Rb", "Rb", "Sc", "Te", "Te", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.09090909090909091, 0.5454545454545454, 0.18181818181818182 ]

[ [ 0.5360411, 0, 0 ], [ 0, 0.6114164, -0.01053314 ], [ 0, -0.01053312, 0.6144988 ] ]

-42.88456

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

[ [ 0, 0.0007372, -0.00066365 ], [ 0, -0.0007372, 0.00066365 ], [ 0, 0, 0 ], [ 0, 0.00301267, 0.00074735 ], [ 0, -0.00301267, -0.00074735 ], [ 0, -0.00211176, 0.00266814 ], [ 0.00092828, 0.00123548, 0.00083381 ], [ 0.00092828, -0.00123548, -0.00083381 ], [ -0.00092828, -0.00123548, -0.00083381 ], [ -0.00092828, 0.00123548, 0.00083381 ], [ 0, 0.00211176, -0.00266814 ] ]

-0

5.615967

pbe

true

28db570bc82d5e4dfe48ba6ebad70391_12_Rb2Sc1Te2Se6

[ "Dy", "Li", "Pb", "Pm" ]

4

ABCD

DyLiPbPm

Li1 Pm1 Dy1 Pb1

4

[ 1, 1, 1 ]

3

[ [ 5.34579739, 0, 0 ], [ 2.67289869, 4.62959634, 0 ], [ 2.67289869, 1.54319878, 4.36482529 ] ]

agm001382547

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

[ "Pb", "Pm", "Li", "Dy" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 1.9868858, 0, 0 ], [ 0, 1.9868858, 0 ], [ 0, 0, 1.9868858 ] ]

-16.144676

[ 0, 0, 0, 0 ]

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

-0.000166

3.258961

pbe

true

e1315f822ec964e836a5ad2d4218b372_216_Li1Pm1Dy1Pb1

[ "Ga", "Mn", "Nb", "Si" ]

5

A2BCD

Ga2MnNbSi

Mn1 Nb1 Ga2 Si1

4

[ 1, 1, 1 ]

3

[ [ 4.55928963, 0, 0 ], [ 0, 4.57374937, 0 ], [ 0, 0, 4.55928963 ] ]

agm001589747

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

[ "Nb", "Mn", "Si", "Ga", "Ga" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.5748177, 0, 0 ], [ 0, 3.2274015, 0 ], [ 0, 0, 2.5748177 ] ]

-27.645994

[ -0.291, 0.975, 0.073, -0.03, -0.02 ]

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

0.798309

5.833067

pbe

true

2fc4b6e75d31c8f26e68f417d0067cdc_123_Mn1Nb1Ga2Si1

[ "Mg", "O", "Pa", "Rb" ]

12

A6B3C2D

Mg2O6PaRb3

Rb3 Mg2 Pa1 O6

4

[ 1, 1, 1 ]

3

[ [ 6.29258523, 0, 0 ], [ -3.14629262, 5.44953867, 0 ], [ 0, 0, 7.40742915 ] ]

agm004664331

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

[ "Rb", "Rb", "Rb", "Mg", "Mg", "Pa", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.08333333333333333, 0.25 ]

[ [ 0.4907907, 0, 0 ], [ 0, 0.4907907, 0 ], [ 0, 0, 0.46513873 ] ]

-73.44485

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

[ [ 0, 0, -0.00132485 ], [ 0, 0, 0.00132485 ], [ 0, 0, 0 ], [ 0, 0, -0.00558124 ], [ 0, 0, 0.00558124 ], [ 0, 0, 0 ], [ 0.00088391, 0.00051032, -0.00012288 ], [ 0, -0.00102065, -0.00012288 ], [ -0.00088391, 0.00051032, -0.00012288 ], [ 0, 0.00102065, 0.00012288 ], [ -0.00088391, -0.00051032, 0.00012288 ], [ 0.00088391, -0.00051032, 0.00012288 ] ]

0

pbe

true

6dd8ef2a33146aca62976e3c5c3c1c0c_164_Rb3Mg2Pa1O6

[ "Na", "O", "Rh", "Sr" ]

20

A6B2CD

NaO6RhSr2

Na2 Sr4 Rh2 O12

4

[ 1, 1, 1 ]

3

[ [ 5.72405989, 0, -0.01615251 ], [ 0, 6.00434689, 0 ], [ 0.02616846, 0, 8.13520576 ] ]

agm004935254

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

[ "Na", "Na", "Sr", "Sr", "Sr", "Sr", "Rh", "Rh", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.1, 0.2 ]

[ [ 0.9761406, 0, -0.00245379 ], [ 0, 1.1614265, 0 ], [ -0.00245357, 0, 1.1307968 ] ]

-115.150085

[ 0.001, 0.001, 0.014, 0.014, 0.014, 0.014, 0.936, 0.936, 0.145, 0.145, 0.145, 0.145, 0.124, 0.124, 0.124, 0.124, 0.192, 0.192, 0.192, 0.192 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00193586, 0.00051044, 0.00122545 ], [ 0.00193586, -0.00051044, 0.00122545 ], [ -0.00193586, -0.00051044, -0.00122545 ], [ -0.00193586, 0.00051044, -0.00122545 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0.00109105, 0.00269956, -0.00156629 ], [ 0.00109105, -0.00269956, -0.00156629 ], [ -0.00109105, -0.00269956, 0.00156629 ], [ -0.00109105, 0.00269956, 0.00156629 ], [ 0.00170384, 0.00098398, -0.00091905 ], [ 0.00170384, -0.00098398, -0.00091905 ], [ -0.00170384, -0.00098398, 0.00091905 ], [ -0.00170384, 0.00098398, 0.00091905 ], [ -0.00131799, 0.00034073, -0.00146752 ], [ -0.00131799, -0.00034073, -0.00146752 ], [ 0.00131799, -0.00034073, 0.00146752 ], [ 0.00131799, 0.00034073, 0.00146752 ] ]

4.382182

18.351023

pbe

true

e1a1a5c65560711325a4da2587b47849_14_Na2Sr4Rh2O12

[ "La", "Os" ]

16

AB

LaOs

La8 Os8

2

[ 1, 1, 1 ]

3

[ [ 11.05752815, 0, 0 ], [ 0, 11.05752815, 0 ], [ 0, 0, 4.25644602 ] ]

agm004465483

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

[ "La", "La", "La", "La", "La", "La", "La", "La", "Os", "Os", "Os", "Os", "Os", "Os", "Os", "Os" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 4.269975, -1.2e-7, 0 ], [ 1.2e-7, 4.269975, 0 ], [ 0, 0, 4.6456428 ] ]

-126.394884

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

[ [ -0.00526099, 0.00018816, 0 ], [ 0.00526099, -0.00018816, 0 ], [ -0.00018816, -0.00526099, 0 ], [ 0.00018816, 0.00526099, 0 ], [ -0.00526099, 0.00018816, 0 ], [ 0.00526099, -0.00018816, 0 ], [ -0.00018816, -0.00526099, 0 ], [ 0.00018816, 0.00526099, 0 ], [ -0.00075409, -0.01579036, 0 ], [ 0.00075409, 0.01579036, 0 ], [ 0.01579036, -0.00075409, 0 ], [ -0.01579036, 0.00075409, 0 ], [ -0.00075409, -0.01579036, 0 ], [ 0.00075409, 0.01579036, 0 ], [ 0.01579036, -0.00075409, 0 ], [ -0.01579036, 0.00075409, 0 ] ]

0

15.380934

pbe

true

0633a5d83d31ceed2b31076e77b32487_87_La8Os8

[ "Sb", "Si", "Zr" ]

4

A2BC

SbSi2Zr

Zr1 Si2 Sb1

3

[ 1, 1, 1 ]

3

[ [ 3.71662013, 0, 0 ], [ 0, 3.71662013, 0 ], [ 0, 0, 5.61097831 ] ]

agm004348759

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

[ "Sb", "Si", "Si", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 1.4559658, 0, 0 ], [ 0, 1.4559658, 0 ], [ 0, 0, 1.5074414 ] ]

-24.035048

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.0036801 ], [ 0, 0, -0.00067798 ], [ 0, 0, -0.00312959 ], [ 0, 0, 0.00012746 ] ]

-0.000001

1.872575

pbe

true

387a4f499d79def759eadea053435378_99_Zr1Si2Sb1

[ "Si", "Ta", "Tc" ]

4

A2BC

Si2TaTc

Ta1 Si2 Tc1

3

[ 1, 1, 1 ]

3

[ [ 4.402468, 0, 0 ], [ 2.201234, 3.81264913, 0 ], [ 2.201234, 1.27088304, 3.59460007 ] ]

agm004085260

[ [ 0, 0, 0 ], [ 6.603701999999999, 3.8126491275, 2.6959500524999997 ], [ 4.402468, 2.541766085, 1.797300035 ], [ 2.201234, 1.2708830425, 0.8986500175 ] ]

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

[ "Si", "Si", "Ta", "Tc" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.7080984, 0, 0 ], [ 0, 4.7080984, 0 ], [ 0, 0, 4.7080984 ] ]

-33.220386

[ 0, 0, 0, 0 ]

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

0

2.10395

pbe

true

dd864bf89bede45c9c033ac7408dcfd8_216_Ta1Si2Tc1

[ "Ba", "Os", "P", "S" ]

12

A8B2CD

BaOsP2S8

Ba1 P2 Os1 S8

4

[ 1, 1, 1 ]

3

[ [ 5.90158041, 3.5e-7, 0 ], [ -2.95079051, 5.11091839, 0 ], [ 0, 0, 8.723035 ] ]

agm004883309

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

[ "Ba", "P", "P", "Os", "S", "S", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.08333333333333333, 0.16666666666666666, 0.6666666666666666 ]

[ [ 0.5853167, 2e-7, 0 ], [ -2e-7, 0.5853167, 0 ], [ 0, 0, 0.71240073 ] ]

-62.766166

[ 0.005, -0.001, -0.001, 0.361, 0.012, 0.027, 0.027, 0.012, 0.027, 0.027, 0.027, 0.027 ]

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0.713006

8.460826

pbe

true

de7ef73e32c295b38d39eb882fbe4b7d_147_Ba1P2Os1S8

[ "Ce", "Ga", "Nd", "Sn" ]

8

ABCD

CeGaNdSn

Ce2 Nd2 Ga2 Sn2

4

[ 1, 1, 1 ]

3

[ [ 4.31510055, 0, 0 ], [ 0, 4.31510055, 0 ], [ 0, 0, 11.45897293 ] ]

agm005209476

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[ "Ce", "Ce", "Nd", "Nd", "Ga", "Ga", "Sn", "Sn" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.7170038, 0, 0 ], [ 0, 2.7170038, 0 ], [ 0, 0, 2.4763744 ] ]

-38.777308

[ 0.038, 0.038, 0.002, 0.002, 0, 0, 0.001, 0.001 ]

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0.106751

12.747235

pbe

true

fe7f7a64096a8e64ab58c8e253a75324_129_Ce2Nd2Ga2Sn2

[ "Cs", "Hg", "Na", "Sn" ]

5

A2BCD

CsHgNa2Sn

Cs1 Na2 Sn1 Hg1

4

[ 1, 1, 1 ]

3

[ [ 6.0281494, 0, 0 ], [ 0, 6.0281494, 0 ], [ 0, 0, 5.55864538 ] ]

agm001644113

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

[ "Cs", "Na", "Na", "Hg", "Sn" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 1.601842, 0, 0 ], [ 0, 1.601842, 0 ], [ 0, 0, 1.6827296 ] ]

-8.048275

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2.818279

pbe

true

5856462c0121b3f80a2667ae7579d2ca_123_Cs1Na2Sn1Hg1

[ "Er", "Ho", "Pr", "Tb" ]

12

A6B3C2D

Er3HoPr2Tb6

Tb6 Pr2 Ho1 Er3

4

[ 1, 1, 1 ]

3

[ [ 6.17993766, 0.00072529, 0.00785528 ], [ -3.08783645, 5.35321362, 0.00785528 ], [ -1.04107814, -1.80261524, 11.64576798 ] ]

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

[ "Tb", "Tb", "Tb", "Tb", "Tb", "Tb", "Pr", "Pr", "Ho", "Er", "Er", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.08333333333333333, 0.16666666666666666, 0.5 ]

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0.000023

15.352419

pbe

true

46a88fce7b5fde7353bfae31972585f5_12_Tb6Pr2Ho1Er3

[ "Er", "Pu", "S", "Tm" ]

12

A6B3C2D

ErPu2S6Tm3

Er1 Tm3 Pu2 S6

4

[ 1, 1, 1 ]

3

[ [ 3.86717956, 0, 0 ], [ 0, 7.79256083, 0.26430417 ], [ -1.93358977, -2.26036614, 8.16163247 ] ]

agm004611902

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[ "Er", "Tm", "Tm", "Tm", "Pu", "Pu", "S", "S", "S", "S", "S", "S" ]

2023-11-16 06:57:59

[ 0.08333333333333333, 0.16666666666666666, 0.5, 0.25 ]

[ [ 0.3268894, 0, 0 ], [ 0, 0.5453613, -0.08494603 ], [ 0, -0.08494587, 0.41875544 ] ]

-94.360956

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11.55213

14.929442

pbe

true

3cbfe16fae9227aef3c17f403f5196ff_12_Er1Tm3Pu2S6

[ "Hg", "P", "Pd", "Sr" ]

5

A2BCD

HgPPdSr2

Sr2 Hg1 P1 Pd1

4

[ 1, 1, 1 ]

3

[ [ 5.85859962, 0, 0 ], [ 0, 4.50469083, 0 ], [ 0, 0, 5.85859962 ] ]

agm001528786

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

[ "Sr", "Sr", "Hg", "Pd", "P" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 2.2302547, 0, 0 ], [ 0, 3.4570765, 0 ], [ 0, 0, 2.2302547 ] ]

-17.379143

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0

3.578151

pbe

true

a6b384b03c72fc0ffd9b15985d9757b0_123_Sr2Hg1P1Pd1

[ "Ac", "Au", "Pr" ]

21

A12B7C2

Ac2Au7Pr12

Ac2 Pr12 Au7

3

[ 1, 1, 1 ]

3

[ [ 4.99364676, 0, 0 ], [ 0, 10.70999734, -6.18341003 ], [ 0, -0.00000629, 12.36683291 ] ]

agm005668236

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

[ "Ac", "Ac", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.09523809523809523, 0.3333333333333333, 0.5714285714285714 ]

[ [ 1.0172389, 0, 0 ], [ 0, 1.0950665, 0.00000175 ], [ 0, -0.00000155, 1.095066 ] ]

-98.852432

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-0.000001

21.379612

pbe

true

e7890f67df48a90da5eb80bef4bd1af4_174_Ac2Pr12Au7

[ "Ag", "Fe", "Mo" ]

3

ABC

AgFeMo

Fe1 Ag1 Mo1

3

[ 1, 1, 1 ]

3

[ [ 6.68665988, -0.00246503, 0 ], [ 5.62646977, 3.61306856, 0 ], [ -6.15656475, -1.80530175, 1.88388494 ] ]

agm004144863

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

[ "Ag", "Fe", "Mo" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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-20.920725

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2.672891

3.109323

pbe

true

f01823304fd86fea3fa6fe127c66e38e_107_Fe1Ag1Mo1

[ "Tc", "Zn" ]

4

A3B

Tc3Zn

Zn1 Tc3

2

[ 1, 1, 1 ]

3

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agm003805177

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

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

2023-11-16 06:57:59

[ 0.75, 0.25 ]

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-31.39795

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5.581941

pbe

true

319e1139fd46ce0f190b532ae9ff7674_166_Zn1Tc3

[ "Ac", "Ga", "Sr" ]

4

A2BC

Ac2GaSr

Sr1 Ac2 Ga1

3

[ 1, 1, 1 ]

3

[ [ 4.10587857, 0, 0 ], [ 2.05293929, 3.55579515, 0 ], [ 2.05293929, 1.18526505, 11.57952623 ] ]

agm001953268

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

[ "Sr", "Ac", "Ac", "Ga" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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pbe

true

2a165f0257470ad4e6ca218094eaa145_166_Sr1Ac2Ga1

[ "Ag", "Au", "Pt" ]

11

A5B4C2

Ag5Au4Pt2

Ag5 Pt2 Au4

3

[ 1, 1, 1 ]

3

[ [ 4.34353835, 0, 0 ], [ 0, 5.70154289, 0 ], [ -2.17176917, -2.85077144, 9.22934549 ] ]

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

[ "Ag", "Ag", "Ag", "Ag", "Ag", "Pt", "Pt", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

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-36.859582

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0

4.11324

pbe

true

84c9af8ab8745e3cc113b48f7b4477be_71_Ag5Pt2Au4

[ "Al", "Nd", "Pa" ]

12

A8B3C

Al8Nd3Pa

Nd3 Pa1 Al8

3

[ 1, 1, 1 ]

3

[ [ 5.61655242, 0, 0 ], [ -2.8082767, 4.86407746, 0 ], [ 0, 0, 9.31848742 ] ]

agm005994044

[ [ 2.80827885494304, 1.62135753197418, 4.046654360908382 ], [ 2.80827885494304, 1.62135753197418, 0.6262185687921108 ], [ 0, 0, 8.622276294423155 ], [ 0, 0, 5.3110971581299085 ], [ -0.000003134943040275464, 3.24271992802582, 4.665681200664359 ], [ -0.000003134943040275464, 3.24271992802582, 0.0462470939562148 ], [ 2.808273398621306, 0.030797392845736, 6.942703176094433 ], [ 1.430804971613536, 2.416642465615862, 6.942703176094433 ], [ 4.185741344936037, 2.416642465615862, 6.942703176094433 ], [ -1.8734376258004467e-7, 1.580934373038977, 2.3686269932728874 ], [ -1.4391474414172736, 4.073610297800899, 2.3686269932728874 ], [ 1.439146564512745, 4.073610297800899, 2.3686269932728874 ] ]

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

[ "Nd", "Nd", "Nd", "Pa", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.25, 0.08333333333333333 ]

[ [ 0.5242635, -5e-8, 0 ], [ -5e-8, 0.5242636, 0 ], [ 0, 0, 0.74633205 ] ]

-58.656618

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

[ [ 0, 0, 0.00101661 ], [ 0, 0, -0.00263149 ], [ 0, 0, -0.00265263 ], [ 0, 0, 0.00050439 ], [ 0, 0, 0.00197137 ], [ 0, 0, 0.00445954 ], [ 0, 0.00020693, -0.00294173 ], [ 0.00017921, -0.00010347, -0.00294173 ], [ -0.00017921, -0.00010347, -0.00294173 ], [ 0, 0.00037199, 0.00205246 ], [ 0.00032215, -0.00018599, 0.00205246 ], [ -0.00032215, -0.00018599, 0.00205246 ] ]

-0.000031

9.380337

pbe

true

a3879f8c1ead501e0b236517c5f8dd45_156_Nd3Pa1Al8

[ "Br", "Ca", "Ho" ]

4

A2BC

Br2CaHo

Ca1 Ho1 Br2

3

[ 1, 1, 1 ]

3

[ [ 3.75445668, 0, 0 ], [ 1.87722834, 3.25145486, 0 ], [ 1.87722834, 1.08381829, 10.22762093 ] ]

agm001997183

[ [ 0, 0, 0 ], [ 3.75445668, 2.167636575, 5.113810465 ], [ 1.8772302360006234, 1.0838193836453516, 7.125221648702497 ], [ 5.631683123999377, 3.2514537663546483, 3.1023992812975036 ] ]

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

[ "Ca", "Ho", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.7062002, 0, 0 ], [ 0, 0.7062002, 0 ], [ 0, 0, 0.5269837 ] ]

-14.227622

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00514901 ], [ 0, 0, 0.00514901 ] ]

0.000001

3.249136

pbe

true

dcd7da25167b4e38425656f451eff735_166_Ca1Ho1Br2

[ "Br", "Os", "Tc" ]

4

A2BC

Br2OsTc

Tc1 Os1 Br2

3

[ 1, 1, 1 ]

3

[ [ 2.96116175, 0, 0 ], [ 0, 5.52350123, 0 ], [ 0, 0, 4.42949655 ] ]

agm004441028

[ [ 1.480580875, 0, 2.214748275 ], [ 0, 2.761750615, 2.214748275 ], [ 0, 0, 0 ], [ 1.480580875, 2.761750615, 0 ] ]

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

[ "Os", "Tc", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.5823703, 0, 0 ], [ 0, 4.9831753, 0 ], [ 0, 0, 4.6577697 ] ]

-19.676798

[ -0.033, 1.531, 0.026, 0.031 ]

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

1.745816

3.554251

pbe

true

e3541a8571776999a47df5f80cf7153f_47_Tc1Os1Br2

[ "Cd", "Ho", "Os" ]

8

A6BC

CdHo6Os

Ho6 Cd1 Os1

3

[ 1, 1, 1 ]

3

[ [ 6.83200117, 0.00957007, 0.00200735 ], [ 3.40927579, 5.93189585, 0.00820242 ], [ 3.39986043, 1.97040533, 6.34280649 ] ]

agm003765216

[ [ 4.287022908732297, 3.9769192038202523, 4.804217035681072 ], [ 8.055031186653457, 1.7432234428140665, 4.800713136631782 ], [ 5.538375752828842, 1.774778497695336, 1.5471172635483024 ], [ 5.586106203346543, 6.168647807185933, 1.5523031233682183 ], [ 9.354114481267704, 3.9349520461797476, 1.5487992243189288 ], [ 8.102761637171158, 6.137092752304664, 4.805898996451697 ], [ 6.820568695, 3.955935625, 3.17650813 ], [ 0, 0, 0 ] ]

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

[ "Ho", "Ho", "Ho", "Ho", "Ho", "Ho", "Cd", "Os" ]

2023-11-16 06:57:59

[ 0.125, 0.75, 0.125 ]

[ [ 1.0343001, -0.01292315, 0.01003966 ], [ -0.01292305, 1.0331042, -0.00809847 ], [ 0.01003947, -0.00809835, 1.074979 ] ]

-39.226892

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

[ [ 0.00185064, 0.00114467, -0.00484874 ], [ 0.0025128, 0.00247176, -0.0019839 ], [ 0.00038004, 0.00296191, 0.00334461 ], [ -0.0025128, -0.00247176, 0.0019839 ], [ -0.00185064, -0.00114467, 0.00484874 ], [ -0.00038004, -0.00296191, -0.00334461 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-0.000185

10.261271

pbe

true

a31a561832f20f66c5d81c6f7b67ce86_2_Ho6Cd1Os1

[ "Cd", "Li", "Pd" ]

11

A7B2C2

Cd2Li7Pd2

Li7 Cd2 Pd2

3

[ 1, 1, 1 ]

3

[ [ 4.68559967, -0.36075114, -0.41240512 ], [ -0.78614991, 6.3044748, 0.8964625 ], [ -0.78614992, 0.04984428, 6.36769685 ] ]

agm003318360

[ [ 3.0386321971259074, 0.006403698844030842, 2.331438416923607 ], [ 0.07466763919128112, 3.6837015327863556, 6.535268455550925 ], [ 0.07466764287409289, 5.98716424115597, 4.520315813076393 ], [ 3.0386322008087188, 2.3098664072136446, 0.31648577444907416 ], [ 2.342799835, -0.18037557, -0.20620256 ], [ 0.4717889745383311, 3.334534219985145, 3.81198797848224 ], [ 2.6415108654616692, 2.659033720014855, 3.0397662515177593 ], [ 3.899449751948383, 0.9077346550986108, 4.889285785056739 ], [ -0.786149911948383, 5.08583328490139, 1.9624684449432614 ], [ 0.6055612995309996, 1.4706226988297102, 1.6811931385251726 ], [ 2.5077385404690005, 4.522945241170291, 5.170561091474827 ] ]

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

[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Cd", "Cd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.18181818181818182, 0.6363636363636364, 0.18181818181818182 ]

[ [ 3.7893407, 0.07229165, 0.08264269 ], [ 0.07229166, 3.8015084, 0.11955429 ], [ 0.08264271, 0.11955429, 3.833601 ] ]

-28.154152

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

[ [ 0.00074008, -0.00067836, 0.00235941 ], [ -0.00074008, -0.00242868, 0.00035847 ], [ -0.00074008, 0.00067836, -0.00235941 ], [ 0.00074008, 0.00242868, -0.00035847 ], [ 0, 0, 0 ], [ -0.00350686, -0.00200759, -0.00229505 ], [ 0.00350686, 0.00200759, 0.00229505 ], [ 0, -0.00351992, 0.00307905 ], [ 0, 0.00351992, -0.00307905 ], [ -0.00069424, 0.00227921, 0.00260556 ], [ 0.00069424, -0.00227921, -0.00260556 ] ]

0

4.054636

pbe

true

30df69e59d2c7e377ae08deb91e35d8c_12_Li7Cd2Pd2

[ "Ce", "F", "Pb" ]

7

A4B2C

Ce4FPb2

Ce4 Pb2 F1

3

[ 1, 1, 1 ]

3

[ [ 4.83348185, 0, 0 ], [ 0, 4.83348185, 0 ], [ -2.41674092, -2.41674092, 8.73606804 ] ]

agm001084911

[ [ 2.4167409263679773, 2.4167409263679773, 2.3901483792737377 ], [ 3.6320227757769365e-9, 3.6320227757769365e-9, 6.345919660726262 ], [ 2.4167409282359973, 2.4167409282359973, 5.653978168568536 ], [ 1.764002914449729e-9, 1.764002914449729e-9, 3.082089871431463 ], [ 0, 2.416740925, 0 ], [ 2.416740925, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Pb", "Pb", "Ce", "Ce", "Ce", "Ce", "F" ]

2023-11-16 06:57:59

[ 0.5714285714285714, 0.14285714285714285, 0.2857142857142857 ]

[ [ 0.6124401, 0, 0 ], [ 0, 0.6124401, 0 ], [ 0, 0, 0.62884355 ] ]

-39.181242

[ -0.051, -0.051, 1.18, 1.18, 1.139, 1.139, 0.004 ]

[ [ 0, 0, 0.01379162 ], [ 0, 0, -0.01379162 ], [ 0, 0, -0.00946674 ], [ 0, 0, 0.00946674 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

6.277306

24.357079

pbe

true

df7b2d7f8c70191e57a43ef6696cf54a_139_Ce4Pb2F1

[ "Co", "Gd", "Se" ]

4

A2BC

CoGd2Se

Gd2 Co1 Se1

3

[ 1, 1, 1 ]

3

[ [ 3.92186995, 0, 0 ], [ 1.96093497, 3.39643901, 0 ], [ 1.96093497, 1.13214634, 7.0561997 ] ]

agm001943306

[ [ 1.9609369531295529, 1.13214748088257, 1.5836298843087029 ], [ 5.882802936870447, 3.39643786911743, 5.472569815691297 ], [ 0, 0, 0 ], [ 3.921869945, 2.264292675, 3.52809985 ] ]

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

[ "Gd", "Gd", "Co", "Se" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.06577, 0, 0 ], [ 0, 2.06577, 0 ], [ 0, 0, 1.813594 ] ]

-42.220451

[ -7.015, -7.015, 0.061, 0.021 ]

[ [ 0, 0, -0.00956545 ], [ 0, 0, 0.00956545 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

-14.296165

2.385556

pbe

true

541f6970b22f658878e05cf23de8b94a_166_Gd2Co1Se1

[ "F", "Rb", "Tl" ]

11

A8B2C

F8RbTl2

Rb1 Tl2 F8

3

[ 1, 1, 1 ]

3

[ [ 4.27158729, 0.25716301, -0.32807726 ], [ -0.79905087, 6.03132629, -2.83949193 ], [ 0.31846842, -0.36553729, 6.69649662 ] ]

agm005852700

[ [ 4.243080665833664, 1.877767742833923, 3.4076203134744323 ], [ -0.45207582583366346, 4.045184267166077, 0.1213071165255673 ], [ 2.135793645, 0.128581505, -0.16403863 ], [ 3.6248733775484996, 5.693621261702429, 1.4441641105114387 ], [ 3.937181051205857, 3.905920949725464, 4.1091403903157 ], [ 0.9751338811493974, 3.2134398586946467, 2.041341980299927 ], [ 1.6287469558896934, 4.488428003415364, -0.5118075531280165 ], [ 2.1622578841103066, 1.4345240065846367, 4.040734983128017 ], [ 2.815870958850603, 2.709512151305353, 1.4875854497000727 ], [ -0.1461762112058568, 2.0170310602745367, -0.5802129603156999 ], [ 0.1661314624515009, 0.22933074829757097, 2.0847633194885615 ] ]

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

[ "Tl", "Tl", "Rb", "F", "F", "F", "F", "F", "F", "F", "F" ]

2023-11-16 06:57:59

[ 0.7272727272727273, 0.09090909090909091, 0.18181818181818182 ]

[ [ 2.3863463, 0.06599242, 0.07465818 ], [ 0.06599235, 2.4205039, -0.15877375 ], [ 0.07465813, -0.15877376, 2.530408 ] ]

-41.029504

[ -0.002, -0.002, 0, 0.023, 0.023, 0.466, 0.015, 0.015, 0.466, 0.023, 0.023 ]

[ [ 0.00007562, -0.00043285, 0.00064526 ], [ -0.00007562, 0.00043285, -0.00064526 ], [ 0, 0, 0 ], [ 0.00211119, 0.00302399, 0.00390967 ], [ 0.00177036, 0.00497498, 0.00100127 ], [ -0.00058903, -0.00117635, -0.00072009 ], [ 0.00010877, -0.00062263, 0.00092818 ], [ -0.00010877, 0.00062263, -0.00092818 ], [ 0.00058903, 0.00117635, 0.00072009 ], [ -0.00177036, -0.00497498, -0.00100127 ], [ -0.00211119, -0.00302399, -0.00390967 ] ]

1.139769

-0.098178

pbe

true

cdbfc75c02337bee659166155425ba4b_12_Rb1Tl2F8

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

4

A2BC

Ge2SSe

Ge2 Se1 S1

3

[ 1, 1, 1 ]

3

[ [ 3.7553198, 0, 0 ], [ 1.8776599, 3.25220235, 0 ], [ 1.8776599, 1.08406745, 8.03502713 ] ]

agm005102679

[ [ 1.8776599, 1.08406745, 5.737607739290371 ], [ 1.877659918776599, 1.0840674608406746, 1.6339835920408738 ], [ 3.755317941116699, 2.1681338267732246, 0.19260361781966498 ], [ 3.7553198187765986, 2.1681349108406747, 4.488337710821959 ] ]

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

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

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.4393594, 0, 0 ], [ 0, 1.4393594, 0 ], [ 0, 0, 1.2163912 ] ]

-17.612651

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00025043 ], [ 0, 0, 0.0072496 ], [ 0, 0, -0.00431438 ], [ 0, 0, -0.00318564 ] ]

0

0.07966

pbe

true

a122d32106a7b4a24a6e594b7780afc8_160_Ge2Se1S1

[ "Ge", "Sb", "Y" ]

6

ABC

GeSbY

Y2 Ge2 Sb2

3

[ 1, 1, 1 ]

3

[ [ 4.09826292, 0, 0 ], [ 0, 4.21443918, -1.09746632 ], [ 0, -0.04423304, 8.47092114 ] ]

agm005704070

[ [ 1.02456573, 0.4076207679877654, 1.5653268172266346 ], [ 3.07369719, 3.762585372012235, 5.8081280027733655 ], [ 1.02456573, 1.8526632120086266, 7.114522330125506 ], [ 3.07369719, 2.3175429279913735, 0.2589324898744937 ], [ 1.02456573, 3.131243618428049, 3.3836692115439235 ], [ 3.07369719, 1.0389625215719513, 3.9897856084560765 ] ]

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

[ "Y", "Y", "Ge", "Ge", "Sb", "Sb" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.93595135, 0, 0 ], [ 0, 1.014111, -0.05026712 ], [ 0, -0.05026712, 0.8341678 ] ]

-34.724803

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

[ [ 0, 0.00179587, 0.00689641 ], [ 0, -0.00179587, -0.00689641 ], [ 0, 0.00013672, 0.00052501 ], [ 0, -0.00013672, -0.00052501 ], [ 0, 0.00043214, 0.00165949 ], [ 0, -0.00043214, -0.00165949 ] ]

0

1.529907

pbe

true

7ce3b646b8cbe3a758675d121624343d_63_Y2Ge2Sb2

[ "H", "Re", "Sc" ]

5

A3BC

HRe3Sc

Sc1 Re3 H1

3

[ 1, 1, 1 ]

3

[ [ 4.04688097, 0, 0 ], [ 0, 4.04688097, 0 ], [ 0, 0, 4.04688097 ] ]

agm002487461

[ [ 2.023440485, 2.023440485, 2.023440485 ], [ 0, 2.023440485, 0 ], [ 0, 0, 2.023440485 ], [ 2.023440485, 0, 0 ], [ 0, 0, 0 ] ]

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

[ "Sc", "Re", "Re", "Re", "H" ]

2023-11-16 06:57:59

[ 0.2, 0.6, 0.2 ]

[ [ 16.267061, 0, 0 ], [ 0, 16.267061, 0 ], [ 0, 0, 16.267061 ] ]

-45.752417

[ 0, 0, 0, 0, 0 ]

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

0

3.666409

pbe

true

573ae608939f2d1deee1503e02091a6c_221_Sc1Re3H1

[ "Hg", "Pd", "Tm" ]

7

A4B2C

HgPd4Tm2

Tm2 Hg1 Pd4

3

[ 1, 1, 1 ]

3

[ [ 4.0469292, 0, 0 ], [ 0, 4.0469292, 0 ], [ -2.0234646, -2.0234646, 9.20830111 ] ]

agm003445307

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

[ "Tm", "Tm", "Hg", "Pd", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ [ 4.2322764, 0, 0 ], [ 0, 4.2322764, 0 ], [ 0, 0, 4.0918245 ] ]

-34.990636

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

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0

4.097249

pbe

true

9c0a4c5143654a6ad71dd974d20a298d_139_Tm2Hg1Pd4

[ "In", "Sc", "Tl" ]

12

A7B4C

In4Sc7Tl

Sc7 Tl1 In4

3

[ 1, 1, 1 ]

3

[ [ 5.40164181, 0, 0 ], [ 2.70082091, 8.47427576, -0.05341374 ], [ 2.70082091, 0.3154758, 6.74647554 ] ]

agm003667826

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

[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Tl", "In", "In", "In", "In" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.5833333333333334, 0.08333333333333333 ]

[ [ 4.5256987, 0, 0 ], [ 0, 4.217415, -0.12520264 ], [ 0, -0.12520288, 4.3113546 ] ]

-58.682248

[ 0.261, 0.261, 0.215, 0.215, 0.154, 0.118, 0.154, 0.01, -0.004, -0.004, 0.001, 0.001 ]

[ [ 0, 0.00114208, -0.00190351 ], [ 0, -0.00114208, 0.00190351 ], [ 0, 0.00038565, 0.00427598 ], [ 0, -0.00038565, -0.00427598 ], [ 0, -0.00316972, -0.00074065 ], [ 0, 0, 0 ], [ 0, 0.00316972, 0.00074065 ], [ 0, 0, 0 ], [ 0, 0.00283223, -0.00125284 ], [ 0, -0.00283223, 0.00125284 ], [ 0, 0.00080031, 0.00044521 ], [ 0, -0.00080031, -0.00044521 ] ]

2.043897

14.392435

pbe

true

32ba5ca5a2b9a371dbfdf1e4ac7a9d4b_12_Sc7Tl1In4

[ "Li", "Mn", "Rb" ]

8

A2BC

LiMn2Rb

Rb2 Li2 Mn4

3

[ 1, 1, 1 ]

3

[ [ 5.1929461, 0, 0 ], [ 0, 5.1929461, 0 ], [ 2.59647305, 2.59647305, 10.04046657 ] ]

agm002849846

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

[ "Mn", "Mn", "Mn", "Mn", "Rb", "Rb", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ -0.02866155, 0, 0 ], [ 0, -0.02866155, 0 ], [ 0, 0, 0.15050066 ] ]

-33.897043

[ 3.728, 3.742, 3.895, 3.909, -0.007, -0.007, -0.033, -0.033 ]

[ [ -0.00258431, 0, 0 ], [ 0.00258431, 0, 0 ], [ 0, 0.00258431, 0 ], [ 0, -0.00258431, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

16.26406

10.029958

pbe

true

8dc97b479abebd05e0feaf502a7c3240_141_Rb2Li2Mn4

[ "Mo", "Re", "Tl" ]

4

A2BC

Mo2ReTl

Tl1 Re1 Mo2

3

[ 1, 1, 1 ]

3

[ [ 6.40180844, -0.00431515, -0.00889691 ], [ -2.50399656, 4.21473856, 0.00722211 ], [ 1.39544788, 0.82823075, 2.50577127 ] ]

agm004378920

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

[ "Mo", "Mo", "Re", "Tl" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 11.423278, -0.0115645, -0.45857266 ], [ -0.0115641, 11.175913, -0.42627436 ], [ -0.45857203, -0.4262748, 11.079616 ] ]

-33.764711

[ 0, 0, 0, 0 ]

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

0.000006

3.693749

pbe

true

ce087c355cabe5b8283f24d80cff3642_65_Tl1Re1Mo2

[ "Pm", "Se", "Sm" ]

15

A8B6C

PmSe8Sm6

Pm1 Sm6 Se8

3

[ 1, 1, 1 ]

3

[ [ 8.27677792, -0.37029215, -0.3824106 ], [ -0.62824515, 8.26120312, -0.38241065 ], [ -0.6282452, -0.64815393, 8.24461105 ] ]

agm003700585

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

[ "Pm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.06666666666666667, 0.5333333333333333, 0.4 ]

[ [ 0.46345797, -0.01700882, -0.01756549 ], [ -0.01700884, 0.46239653, -0.01812211 ], [ -0.01756547, -0.01812213, 0.46122915 ] ]

-83.050259

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

[ [ 0, 0, 0 ], [ 0.00091355, 0.00136792, -0.00282412 ], [ 0.00133876, -0.00285343, 0.00086436 ], [ -0.00289379, 0.0008237, 0.0012763 ], [ -0.00091355, -0.00136792, 0.00282412 ], [ -0.00133876, 0.00285343, -0.00086436 ], [ 0.00289379, -0.0008237, -0.0012763 ], [ 0.00073465, 0.00075793, 0.00078274 ], [ -0.00073465, -0.00075793, -0.00078274 ], [ -0.00039914, -0.00214603, 0.00131154 ], [ -0.00213254, 0.00132585, -0.00042341 ], [ 0.00139172, -0.00035591, -0.0021027 ], [ 0.00039914, 0.00214603, -0.00131154 ], [ 0.00213254, -0.00132585, 0.00042341 ], [ -0.00139172, 0.00035591, 0.0021027 ] ]

-0.000016

8.771423

pbe

true

da4944533f0b79948b33e20f8935c9fb_148_Pm1Sm6Se8

[ "Al", "Hf", "Zn", "Zr" ]

4

ABCD

AlHfZnZr

Hf1 Zr1 Al1 Zn1

4

[ 1, 1, 1 ]

3

[ [ 4.73766358, 0, 0 ], [ 2.36883179, 4.10293701, 0 ], [ 2.36883179, 1.36764567, 3.86828611 ] ]

agm001371852

[ [ 4.73766358, 2.73529134, 1.934143055 ], [ 2.36883179, 1.36764567, 0.9670715275 ], [ 0, 0, 0 ], [ 7.106495370000001, 4.10293701, 2.9012145825 ] ]

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

[ "Zn", "Hf", "Al", "Zr" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.1601405, 0, 0 ], [ 0, 2.1601405, 0 ], [ 0, 0, 2.1601405 ] ]

-24.499461

[ 0, 0, 0, 0 ]

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

-0.000011

3.382642

pbe

true

c21fbb2dcb906428ed6201236a96534d_216_Hf1Zr1Al1Zn1

[ "As", "Pd", "Pm", "Ti" ]

10

A4B3C2D

As4Pd3Pm2Ti

Pm2 Ti1 As4 Pd3

4

[ 1, 1, 1 ]

3

[ [ 4.31346156, 0, 0 ], [ 0, 4.31346156, 0 ], [ 0, 0, 10.62237936 ] ]

agm004514099

[ [ 2.15673078, 0, 2.496857720676936 ], [ 0, 2.15673078, 8.125521639323063 ], [ 2.15673078, 2.15673078, 5.31118968 ], [ 2.15673078, 2.15673078, 0 ], [ 0, 0, 0 ], [ 2.15673078, 0, 6.756228744143573 ], [ 0, 2.15673078, 3.866150615856427 ], [ 0, 0, 5.31118968 ], [ 2.15673078, 0, 9.221641991215243 ], [ 0, 2.15673078, 1.4007373687847569 ] ]

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

[ "Pm", "Pm", "Ti", "As", "As", "As", "As", "Pd", "Pd", "Pd" ]

2023-11-16 06:57:59

[ 0.4, 0.3, 0.2, 0.1 ]

[ [ 2.3941722, 0, 0 ], [ 0, 2.3941722, 0 ], [ 0, 0, 2.2136543 ] ]

-60.242222

[ 0.051, 0.051, 0.62, -0.002, 0.003, -0.017, -0.017, 0.039, -0.006, -0.006 ]

[ [ 0, 0, -0.00325898 ], [ 0, 0, 0.00325898 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00465251 ], [ 0, 0, 0.00465251 ], [ 0, 0, 0 ], [ 0, 0, 0.00810403 ], [ 0, 0, -0.00810403 ] ]

0.968019

5.930002

pbe

true

612dd8818efd11e11cc7d937a5f906f3_115_Pm2Ti1As4Pd3

[ "Ba", "Br", "Se", "Si" ]

16

A8B4C3D

Ba8Br4Se3Si

Ba8 Si1 Se3 Br4

4

[ 1, 1, 1 ]

3

[ [ 9.52266996, 0, 0 ], [ 0, 9.5631341, 0.02250442 ], [ -4.76133498, -4.75645791, 6.73603353 ] ]

agm004714354

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

[ "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba", "Si", "Se", "Se", "Se", "Br", "Br", "Br", "Br" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.1875, 0.0625 ]

[ [ 0.09445293, 0, 0 ], [ 0, 0.20246571, 0.07627076 ], [ 0, 0.07627076, 0.14828295 ] ]

-64.802071

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

[ [ -0.00092716, -0.00007686, 0.00060095 ], [ 0, 0.00084936, -0.00071074 ], [ 0, 0.00353605, 0.00249663 ], [ 0.00092716, -0.00007686, 0.00060095 ], [ -0.00092716, 0.00007686, -0.00060095 ], [ 0, -0.00353605, -0.00249663 ], [ 0, -0.00084936, 0.00071074 ], [ 0.00092716, 0.00007686, -0.00060095 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

6.430866

pbe

true

c9b0f6d91a11abe05312d010fa6031ec_166_Ba8Si1Se3Br4

[ "Cd", "Te" ]

8

A3B

CdTe3

Cd2 Te6

2

[ 1, 1, 1 ]

3

[ [ 4.50955356, 0, 0 ], [ 5.3e-7, 7.5920287, 0 ], [ 0, 0, 22.431254 ] ]

agm2000126447

[ [ 3.382165215300882, 1.294890948811336, 9.71048806209968 ], [ 1.1273888296035814, 6.297137751188664, 12.72076593790032 ], [ 3.382165273045269, 0.830105737072744, 12.650264955203399 ], [ 1.1273888620502557, 6.7619228110866825, 9.7809890447966 ], [ 3.3821655263781, 5.104967482130337, 14.10206237109172 ], [ 1.1273885636218997, 2.487061217869663, 8.32919162890828 ], [ 3.3821652987845265, 2.490759295049433, 14.931254087642861 ], [ 1.1273887912154834, 5.1012695567911415, 7.49999991235714 ] ]

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

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

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 0.4310022, 3e-8, 0 ], [ 3e-8, 0.43331996, 0.01015925 ], [ 0, 0.01015921, -0.01369769 ] ]

-20.733973

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

[ [ 0, -0.00031087, 0.00014354 ], [ 0, 0.00031087, -0.00014354 ], [ 0, 0.00242564, -0.00131488 ], [ 0, -0.00242564, 0.00131488 ], [ 0, -0.00343932, 0.00189608 ], [ 0, 0.00343932, -0.00189608 ], [ 0, 0.00094876, -0.00100621 ], [ 0, -0.00094876, 0.00100621 ] ]

0

2.074023

pbe

true

39ee82485924cefd604c1ee455385038_11_Cd2Te6

[ "Al", "Cl", "Y" ]

4

A2BC

Al2ClY

Y1 Al2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 3.28079506, 0.02454098, 0 ], [ -1.32506695, 3.00140235, 0 ], [ 0, 0, 9.07339843 ] ]

agm004256989

[ [ 0.977864055, 1.512971665, 6.8050488225 ], [ 0, 0, 0.12621351271286038 ], [ 0, 0, 4.410485702287139 ], [ 0.977864055, 1.512971665, 2.2683496075 ] ]

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

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.0045226, 0.02569471, 0 ], [ 0.02569471, 0.02767098, 0 ], [ 0, 0, -0.22914307 ] ]

-16.221778

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00213805 ], [ 0, 0, 0.00213805 ], [ 0, 0, 0 ] ]

0.000084

2.747862

pbe

true

254c9e32163c92b9175719beee2e16be_65_Y1Al2Cl1

[ "Al", "Mn", "Te" ]

7

A4B2C

Al2MnTe4

Mn1 Al2 Te4

3

[ 1, 1, 1 ]

3

[ [ 8.42465534, 1e-7, 0 ], [ -4.1e-7, 7.55600045, 0 ], [ 0, 0, 16.85977914 ] ]

agm2000070228

[ [ 8.424654863151172, 5.682770717159202, 7.603972825357164 ], [ 6.123524977140086, 6.889697139883858, 8.740757258890559 ], [ 2.301129530922625, 6.889696943392314, 8.740757090292767 ], [ 2.3185995293190973, 4.53804609706637, 7.8794295829243985 ], [ 6.106055486691528, 4.538046293143184, 7.879429920119981 ], [ 4.212327705294722, 0.9021465324876206, 9.463751964393143 ], [ 8.424655301050946, 0.7178026883889604, 8.70112834802199 ] ]

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

[ "Mn", "Al", "Al", "Te", "Te", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2857142857142857, 0.14285714285714285, 0.5714285714285714 ]

[ [ 0.05911485, 0, 0 ], [ 0, 0.05858495, -0.02235557 ], [ 0, -0.02235557, -0.01512397 ] ]

-29.391967

[ 4.101, 0.001, 0.001, 0.059, 0.059, 0.016, 0.058 ]

[ [ 0, 0.00852833, 0.00476032 ], [ 0.00049922, -0.00441455, -0.00088031 ], [ -0.00049922, -0.00441455, -0.00088031 ], [ -0.0003716, 0.00176619, -0.0026724 ], [ 0.0003716, 0.00176619, -0.0026724 ], [ 0, -0.00235682, 0.00144857 ], [ 0, -0.0008748, 0.00089653 ] ]

5.000235

-0.055248

pbe

true

a4104a5171b5271652576119dc416e62_6_Mn1Al2Te4

[ "Al", "Tc", "Y" ]

4

A2BC

Al2TcY

Y1 Al2 Tc1

3

[ 1, 1, 1 ]

3

[ [ 5.35063946, 0.01366816, 0.01049408 ], [ 2.15720303, 4.89652985, -0.01049408 ], [ -3.34325028, -3.08302763, 2.81908812 ] ]

agm004313306

[ [ 2.8150562646062998, -0.35003254749059387, 1.4147911 ], [ 3.629245787375785, 2.37356010954, 8.436609105979543e-20 ], [ 0.1084531121992219, 0.0709293324158331, -3.193645994148398e-21 ], [ 1.3657583658971186, 2.1878125396367416, 1.40429702 ] ]

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

[ "Y", "Tc", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 2.4080222, -0.09975236, 0.01019019 ], [ -0.09975236, 2.4953077, -0.01558128 ], [ 0.01019019, -0.01558128, 2.5507796 ] ]

-24.693403

[ 0, 0, 0, 0 ]

[ [ -0.00438497, -0.00286781, 0 ], [ -0.00115512, -0.00075546, 0 ], [ 0.00391682, 0.00256164, 0 ], [ 0.00162327, 0.00106163, 0 ] ]

-0.000004

2.376411

pbe

true

7e8954602da37a13352e424389fa1cf1_44_Y1Al2Tc1

[ "Au", "Ba", "La" ]

10

A3BC

Au3BaLa

Ba2 La2 Au6

3

[ 1, 1, 1 ]

3

[ [ 4.13016427, 0, -0.56866608 ], [ 0, 4.73050714, 0 ], [ -0.06331769, 0, 14.82293259 ] ]

agm005896197

[ [ 3.7734252026030304, 3.547880355, 12.123193780940868 ], [ 0.2934213773969694, 1.182626785, 2.131072729059133 ], [ 0.8134765780180343, 3.547880355, 5.908177482160528 ], [ 3.2533700019819656, 1.182626785, 8.346089027839474 ], [ 2.5621827818147613, 3.547880355, 3.3260554141149425 ], [ 1.5046637981852382, 1.182626785, 10.92821109588506 ], [ 2.172826249391347, 3.547880355, 0.4981854218610412 ], [ 1.8940203306086527, 1.182626785, 13.756081088138961 ], [ 2.8210049592952156, 1.182626785, 5.205853010903283 ], [ 1.2458416207047842, 3.547880355, 9.048413499096716 ] ]

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

[ "Ba", "Ba", "La", "La", "Au", "Au", "Au", "Au", "Au", "Au" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 2.4324672, 0, -0.0223459 ], [ 0, 2.5080953, 0 ], [ -0.0223459, 0, 2.2732458 ] ]

-41.132445

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

[ [ -0.000598, 0, -0.00434318 ], [ 0.000598, 0, 0.00434318 ], [ 0.00028284, 0, 0.00205424 ], [ -0.00028284, 0, -0.00205424 ], [ 0.00079386, 0, 0.00576575 ], [ -0.00079386, 0, -0.00576575 ], [ 0.00041104, 0, 0.00298533 ], [ -0.00041104, 0, -0.00298533 ], [ 0.00008828, 0, 0.00064119 ], [ -0.00008828, 0, -0.00064119 ] ]

0

5.417833

pbe

true

e4054c8a7c6dc71ecc2ac62d1c453b3e_63_Ba2La2Au6

[ "Ce", "Ge", "Th" ]

11

A4B4C3

Ce4Ge4Th3

Ce4 Th3 Ge4

3

[ 1, 1, 1 ]

3

[ [ 4.00295898, 0, 0 ], [ 0, 8.4894662, 0 ], [ -2.00147949, -4.2447331, 8.6558877 ] ]

agm003377162

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

[ "Ce", "Ce", "Ce", "Ce", "Th", "Th", "Th", "Ge", "Ge", "Ge", "Ge" ]

2023-11-16 06:57:59

[ 0.36363636363636365, 0.36363636363636365, 0.2727272727272727 ]

[ [ 2.774841, 0, 0 ], [ 0, 2.7248974, 0 ], [ 0, 0, 2.961107 ] ]

-70.784467

[ 0.48, 0.48, 0.48, 0.48, 0.011, 0.011, 0.019, -0.013, -0.013, -0.003, -0.003 ]

[ [ 0, 0.00885128, -0.00296568 ], [ 0, 0.00885128, 0.00296568 ], [ 0, -0.00885128, 0.00296568 ], [ 0, -0.00885128, -0.00296568 ], [ 0, 0, -0.00425767 ], [ 0, 0, 0.00425767 ], [ 0, 0, 0 ], [ 0, 0, 0.00906324 ], [ 0, 0, -0.00906324 ], [ 0, 0.0059282, 0 ], [ 0, -0.0059282, 0 ] ]

2.306934

19.762022

pbe

true

28f639c19e5ceaa46a99338683a47b89_71_Ce4Th3Ge4

[ "Cl", "H", "I" ]

5

A3BC

ClHI3

H1 I3 Cl1

3

[ 1, 1, 1 ]

3

[ [ 5.03013452, 0, 0 ], [ 0, 5.03013452, 0 ], [ 0, 0, 5.03013452 ] ]

agm002488284

[ [ 0, 2.51506726, 0 ], [ 0, 0, 2.51506726 ], [ 2.51506726, 0, 0 ], [ 0, 0, 0 ], [ 2.51506726, 2.51506726, 2.51506726 ] ]

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

[ "I", "I", "I", "H", "Cl" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 0.73534524, 0, 0 ], [ 0, 0.73534524, 0 ], [ 0, 0, 0.73534524 ] ]

-6.581886

[ 0, 0, 0, 0, 0 ]

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

0

4.817149

pbe

true

67574c70bedb05cd360cbb291b141abd_221_H1I3Cl1

[ "B", "Dy", "Ni", "Zn" ]

18

A12B3C2D

B3Dy2Ni12Zn

Dy2 Zn1 Ni12 B3

4

[ 1, 1, 1 ]

3

[ [ 6.77328746, -0.13054054, -0.09259115 ], [ 3.2314932, 5.95415112, -0.09259115 ], [ 3.2314932, 1.88099656, 5.6499859 ] ]

agm004499482

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

[ "Dy", "Dy", "Zn", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "B", "B", "B" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.1111111111111111, 0.6666666666666666, 0.05555555555555555 ]

[ [ -8.704507, 0.04409421, 0.0312756 ], [ 0.04409421, -8.754593, 0.01820499 ], [ 0.0312756, 0.01820499, -8.767346 ] ]

-101.127758

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

[ [ -0.00150489, -0.00087597, -0.00062132 ], [ 0.00150489, 0.00087597, 0.00062132 ], [ 0, 0, 0 ], [ -0.00437643, -0.00254744, 0.00043311 ], [ 0.00112829, 0.00065676, 0.00014072 ], [ 0.00086148, 0.00080829, 0.00057331 ], [ -0.00253817, -0.00359147, -0.00254739 ], [ 0.00112829, 0.00034992, 0.00057331 ], [ -0.00437643, -0.0004334, -0.00254739 ], [ 0.00437643, 0.00254744, -0.00043311 ], [ -0.00112829, -0.00065676, -0.00014072 ], [ -0.00086148, -0.00080829, -0.00057331 ], [ 0.00253817, 0.00359147, 0.00254739 ], [ -0.00112829, -0.00034992, -0.00057331 ], [ 0.00437643, 0.0004334, 0.00254739 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

0

9.721514

pbe

true

41627469e3ba91d9c1bcde085a2d8cf7_166_Dy2Zn1Ni12B3

[ "Ba", "Bi", "O", "Zn" ]

14

A4BCD

BaBiO4Zn

Ba2 Zn2 Bi2 O8

4

[ 1, 1, 1 ]

3

[ [ 6.00252704, 0, -0.13210448 ], [ 0, 5.93333859, 0 ], [ -2.52907141, 0, 6.89190757 ] ]

agm005050373

[ [ 1.8673678933021545, 4.4500039425, 6.435452808139935 ], [ 1.6060877366978465, 1.4833346475, 0.3243502818600655 ], [ 0.7411724491060041, 4.4500039425, 2.2337724856240264 ], [ 2.732283180893996, 1.4833346475, 4.526030604375974 ], [ 3.660528005271837, 4.4500039425, 3.1339314503863624 ], [ -0.18707237527183582, 1.4833346475, 3.6258716396136377 ], [ 4.154867383373327, 2.8943997476391523, 4.687878149011955 ], [ -0.6814117533733258, 5.861069042639152, 2.071924940988044 ], [ -0.6814117533733258, 3.0389388423608477, 2.071924940988044 ], [ 4.154867383373327, 0.0722695473608475, 4.687878149011955 ], [ 2.3562342802202183, 4.4500039425, 1.1207698219637259 ], [ 1.1172213497797825, 1.4833346475, 5.639033268036274 ], [ 1.6427154622791784, 4.4500039425, 3.9485722344896406 ], [ 1.830740167720822, 1.4833346475, 2.8112308555103587 ] ]

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

[ "Ba", "Ba", "Zn", "Zn", "Bi", "Bi", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]

[ [ 0.8118558, 0, 0.08441041 ], [ 0, 0.699091, 0 ], [ 0.08441041, 0, 0.6220588 ] ]

-74.971814

[ 0.004, 0.004, 0.013, 0.013, 0.077, 0.077, 0.138, 0.138, 0.138, 0.138, 0.12, 0.12, 0.094, 0.094 ]

[ [ 0.00314981, 0, -0.00183401 ], [ -0.00314981, 0, 0.00183401 ], [ 0.00462449, 0, 0.00023179 ], [ -0.00462449, 0, -0.00023179 ], [ 0.00014283, 0, 0.00337222 ], [ -0.00014283, 0, -0.00337222 ], [ -0.00064936, 0.00103293, -0.00286478 ], [ 0.00064936, 0.00103293, 0.00286478 ], [ 0.00064936, -0.00103293, 0.00286478 ], [ -0.00064936, -0.00103293, -0.00286478 ], [ 0.00047266, 0, 0.00004401 ], [ -0.00047266, 0, -0.00004401 ], [ -0.00230694, 0, -0.0006241 ], [ 0.00230694, 0, 0.0006241 ] ]

1.373588

6.799788

pbe

true

a518c17f2e4d33a55fc5861ff2586da1_11_Ba2Zn2Bi2O8

[ "Ba", "O", "P", "V" ]

5

A2BCD

BaO2PV

Ba1 V1 P1 O2

4

[ 1, 1, 1 ]

3

[ [ 4.12547811, 0, 0 ], [ 0, 4.12547811, 0 ], [ 0, 0, 4.75296215 ] ]

agm001755541

[ [ 0, 0, 2.376481075 ], [ 2.062739055, 2.062739055, 2.376481075 ], [ 0, 2.062739055, 0 ], [ 2.062739055, 0, 0 ], [ 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": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "P", "Ba", "O", "O", "V" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.28471538, 0, 0 ], [ 0, 0.28471538, 0 ], [ 0, 0, 0.6962087 ] ]

-30.631809

[ -0.271, -0.062, -0.098, -0.098, 1.037 ]

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

0.284955

2.73051

pbe

true

68c152ca60b56aa695e1b5995d7a2ef8_123_Ba1V1P1O2

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

20

A6B2CD

CdInSr2Tl6

Sr4 Tl12 Cd2 In2

4

[ 1, 1, 1 ]

3

[ [ 7.84773989, 0, 0 ], [ 3.92386994, 6.7963421, 0 ], [ 3.92386995, 2.26544737, 12.93633391 ] ]

agm004966308

[ [ 11.771613716790581, 6.796344343872562, 4.1900841160725815 ], [ 3.9238660632094198, 2.265445126127439, 8.746249793927419 ], [ 11.771613759555214, 6.796344368290003, 11.031985121179298 ], [ 3.9238660204447853, 2.265445101709998, 1.9043487888207022 ], [ 10.180131701334368, 3.184287696101034, 5.144766800946411 ], [ 7.847739887336623, 7.224108811774923, 5.144766800946411 ], [ 5.5153480792829885, 3.184287696101034, 5.144766800946411 ], [ 5.515348078665632, 5.877501773898967, 7.791567109053588 ], [ 7.847739892663377, 1.8376806582250773, 7.791567109053588 ], [ 10.180131700717011, 5.877501773898967, 7.791567109053588 ], [ 9.535153704600162, 3.5566614336041993, 11.622636782558947 ], [ 7.847736006591619, 6.4793546133974145, 11.622636782558947 ], [ 6.160318312883469, 3.5566614336041993, 11.622636782558947 ], [ 6.160326075399838, 5.505128036395802, 1.3136971274410536 ], [ 7.847743773408381, 2.5824348566025863, 1.3136971274410536 ], [ 9.535161467116533, 5.505128036395802, 1.3136971274410536 ], [ 0, 0, 0 ], [ 7.84773989, 4.530894735, 6.468166955 ], [ 7.847735925415511, 4.530892446160237, 3.6043635264527465 ], [ 7.847743854584487, 4.530897023839763, 9.331970383547253 ] ]

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

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

2023-11-16 06:57:59

[ 0.1, 0.1, 0.2, 0.6 ]

[ [ 3.7264495, 0, 0 ], [ 0, 3.7264495, 0 ], [ 0, 0, 3.7538083 ] ]

-43.37654

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CrSe6Ta2Tl2

Ta2 Tl2 Cr1 Se6

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[ "Ta", "Ta", "Tl", "Tl", "Cr", "Se", "Se", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

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Se4SrTl2U

Sr1 U1 Tl2 Se4

4

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[ "Sr", "U", "Tl", "Tl", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

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2.000005

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[ "N", "Pb", "Si" ]

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A10B7C

N10PbSi7

N20 Pb2 Si14

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2019-07-29 23:21:26

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0

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pbe

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c4da284862653ba346632801c6219155_7_Si14Pb2N20

[ "Al", "Nd", "S" ]

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A14B6C3

Al3Nd6S14

Nd6 Al3 S14

3

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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true

4c26bc15259934c66c3ad11648a56bed_143_Nd6Al3S14

[ "B", "C", "Na" ]

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B6C4Na5

Na10 B12 C8

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3

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2023-11-16 06:57:59

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-164.598196

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[ [ 0.00065962, 0.00034857, 0.00103318 ], [ 0.00065962, 0.00034857, -0.00103318 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00001405, 0.00320706, -0.00291252 ], [ -0.00001405, 0.00320706, 0.00291252 ], [ -0.00065962, -0.00034857, -0.00103318 ], [ -0.00065962, -0.00034857, 0.00103318 ], [ 0.00001405, -0.00320706, 0.00291252 ], [ 0.00001405, -0.00320706, -0.00291252 ], [ 0.0008213, 0.00006772, 0 ], [ -0.00125384, -0.00033538, 0 ], [ -0.00011907, 0.00006006, 0 ], [ -0.0008213, -0.00006772, 0 ], [ 0.00011907, -0.00006006, 0 ], [ 0.00125384, 0.00033538, 0 ], [ 0.00148134, -0.00027976, 0 ], [ 0.00113538, -0.00113629, 0 ], [ -0.00113538, 0.00113629, 0 ], [ -0.00148134, 0.00027976, 0 ], [ 0.00072996, 0.00050864, 0 ], [ -0.00072996, -0.00050864, 0 ], [ 0.00291306, -0.00234107, 0 ], [ -0.00291306, 0.00234107, 0 ], [ 0.00169327, 0.00146663, 0 ], [ 0.00001022, 0.00216064, 0 ], [ -0.00001022, -0.00216064, 0 ], [ -0.00169327, -0.00146663, 0 ], [ -0.00009988, 0.00118107, 0 ], [ 0.00009988, -0.00118107, 0 ] ]

-0.000043

5.981333

pbe

true

cf887d210a2c1727060bdc0af5a7a24b_11_Na10B12C8

[ "Na", "Sr", "Zn" ]

5

A3BC

NaSrZn3

Na1 Sr1 Zn3

3

[ 1, 1, 1 ]

3

[ [ 6.02262003, 0, 0 ], [ 0, 6.02262003, 0 ], [ 0, 0, 6.02262003 ] ]

agm002548187

[ [ 0, 0, 0 ], [ 0, 3.011310015, 0 ], [ 0, 0, 3.011310015 ], [ 3.011310015, 0, 0 ], [ 3.011310015, 3.011310015, 3.011310015 ] ]

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

[ "Sr", "Zn", "Zn", "Zn", "Na" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 1.4640863, 0, 0 ], [ 0, 1.4640863, 0 ], [ 0, 0, 1.4640863 ] ]

-3.96313

[ 0, 0, 0, 0, 0 ]

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

0

3.62267

pbe

true

75dd89e6cfaa74bc781d4b310910aa67_221_Na1Sr1Zn3

[ "Pa", "Rh", "Zr" ]

16

A6BC

PaRh6Zr

Zr2 Pa2 Rh12

3

[ 1, 1, 1 ]

3

[ [ 11.84908395, 0.04323047, -3.14032916 ], [ -4.80929957, 5.74301977, -0.49966539 ], [ -2.15575284, -0.09857462, 4.40906526 ] ]

agm005738812

[ [ -1.07787642, -0.04928731, 2.20453263 ], [ 2.4420157700000003, 2.84383781, 0.38453535500000013 ], [ -2.404649785, 2.871509885, -0.249832695 ], [ 5.924541975, 0.021615235, -1.57016458 ], [ -3.4574694644607846, 4.2551968799443864, 1.9739871687312656 ], [ 8.341505813760355, 1.4324729970358443, -1.204915959065875 ], [ 4.894836833115491, 4.264763022949402, 0.7187335505757634 ], [ -0.010805293115489839, 1.4229125970505982, 0.05033715942423691 ], [ 2.4717771630964314, 5.668614088846207, 0.4783684120331166 ], [ 2.4122543769035696, 0.019061531153792995, 0.2907022979668838 ], [ 0.012125196140039547, 4.282314887201811, 0.11513825852295034 ], [ 4.87190634385996, 1.4053607327981894, 0.6539324514770501 ], [ 3.508875438701616, 4.316156365981689, -1.7695200464737044 ], [ 1.3751561012983844, 1.371519254018311, 2.5385907564737047 ], [ 5.9320180939946745, 2.912039327805564, -1.5290504279981485 ], [ -1.0479865539946724, 2.7756362921944353, 2.2981211379981485 ] ]

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

[ "Zr", "Zr", "Pa", "Pa", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh" ]

2023-11-16 06:57:59

[ 0.125, 0.75, 0.125 ]

[ [ 10.955447, -0.03572472, 0.12507713 ], [ -0.03572671, 11.275237, -0.00782949 ], [ 0.12508062, -0.00783045, 11.100625 ] ]

-134.839161

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ -0.00486976, -0.00007713, -0.00220041 ], [ 0.00486976, 0.00007713, 0.00220041 ], [ -0.00657181, 0.00413194, -0.0008432 ], [ 0.00657181, -0.00413194, 0.0008432 ], [ 0.0001697, 0.00061578, 0.00297551 ], [ -0.0001697, -0.00061578, -0.00297551 ], [ 0.00486976, 0.00007713, 0.00220041 ], [ -0.00486976, -0.00007713, -0.00220041 ], [ 0.00657181, -0.00413194, 0.0008432 ], [ -0.00657181, 0.00413194, -0.0008432 ], [ -0.0001697, -0.00061578, -0.00297551 ], [ 0.0001697, 0.00061578, 0.00297551 ] ]

-0.000003

17.014904

pbe

true

25d175517b9c1658ddb17f2097bed553_12_Zr2Pa2Rh12

[ "Pr", "Sm", "Te" ]

5

A2B2C

PrSm2Te2

Pr1 Sm2 Te2

3

[ 1, 1, 1 ]

3

[ [ 4.75242734, -0.18231448, 0.09386349 ], [ 1.08398448, 4.63074312, 0.09386349 ], [ 1.37924465, 1.05124032, 7.34176428 ] ]

agm003398530

[ [ 0, 0, 0 ], [ 2.6825459167916357, 3.963820158326304, 3.7647456299999997 ], [ 4.533110553208364, 1.535848801673696, 3.7647456299999997 ], [ 2.195889750699252, 1.6736753957956128, 1.5944694179360963 ], [ 5.019766719300748, 3.825993564204387, 5.935021842063904 ] ]

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

[ "Pr", "Sm", "Sm", "Te", "Te" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ 0.9239418, 0.01606982, 0.0208537 ], [ 0.01606982, 0.9151061, 0.01589439 ], [ 0.02085371, 0.0158944, 0.65466756 ] ]

-24.778528

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0.0001449, -0.00019011, 0 ], [ -0.0001449, 0.00019011, 0 ], [ -0.00180939, -0.00137909, 0.00421431 ], [ 0.00180939, 0.00137909, -0.00421431 ] ]

0

4.174377

pbe

true

f3fb55802924160569f9376b37b8e791_12_Pr1Sm2Te2

[ "Ag", "Cd", "Hg", "Pr" ]

4

ABCD

AgCdHgPr

Pr1 Cd1 Ag1 Hg1

4

[ 1, 1, 1 ]

3

[ [ 5.1325038, 0, 0 ], [ 2.5662519, 4.44487867, 0 ], [ 2.5662519, 1.48162622, 4.1906718 ] ]

agm001324610

[ [ 2.5662519, 1.4816262224999999, 1.04766795 ], [ 0, 0, 0 ], [ 5.1325038, 2.9632524449999997, 2.0953359 ], [ 7.6987557, 4.444878667499999, 3.1430038499999995 ] ]

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

[ "Pr", "Hg", "Ag", "Cd" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 5.023754, 0, 0 ], [ 0, 5.023754, 0 ], [ 0, 0, 5.023754 ] ]

-10.264025

[ 0, 0, 0, 0 ]

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

-0.000002

2.939372

pbe

true

9d6dcdabe594e7dfef3db1feaff2b5b0_216_Pr1Cd1Ag1Hg1

[ "Au", "Ba", "I", "Te" ]

5

A2BCD

AuBaI2Te

Ba1 Te1 Au1 I2

4

[ 1, 1, 1 ]

3

[ [ 6.6603441, 0, 0 ], [ 0, 6.6603441, 0 ], [ 0, 0, 7.09326596 ] ]

agm001713807

[ [ 0, 3.33017205, 0 ], [ 3.33017205, 0, 0 ], [ 0, 0, 3.54663298 ], [ 3.33017205, 3.33017205, 3.54663298 ], [ 0, 0, 0 ] ]

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

[ "I", "I", "Te", "Au", "Ba" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.4, 0.2 ]

[ [ 0.42060488, 0, 0 ], [ 0, 0.42060488, 0 ], [ 0, 0, 0.30843788 ] ]

-11.471224

[ 0.024, 0.024, 0.751, -0.291, -0.006 ]

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

0.947518

4.801536

pbe

true

a0019ef5ba4a45516d71eb5a4ad5c327_123_Ba1Te1Au1I2

[ "Au", "Cd", "Cs", "Hg" ]

4

ABCD

AuCdCsHg

Cs1 Cd1 Hg1 Au1

4

[ 1, 1, 1 ]

3

[ [ 5.03970675, 0, 0 ], [ -2.51985337, 4.28508159, -0.01210973 ], [ 0, -2.86708406, 6.50981415 ] ]

agm005180534

[ [ 2.519853401401908, -0.4234141699406498, 3.3000910447489575 ], [ 9.657742789480737e-10, -1.8442442804450383, 6.064367866455098 ], [ 2.5198534034061972, 2.447635281165515, 0.6765364949570863 ], [ 4.2861873628354e-9, 1.0272146816028136, 5.997721403828219 ] ]

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

[ "Cs", "Cd", "Hg", "Au" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 3.163894, 0, 0 ], [ 0, 3.1009262, -0.00468882 ], [ 0, -0.00468876, 3.2702854 ] ]

-6.256942

[ 0, 0, 0, 0 ]

[ [ 0, -0.00279054, 0.00204693 ], [ 0, -0.00081045, -0.00004659 ], [ 0, 0.00091913, -0.00503894 ], [ 0, 0.00268187, 0.0030386 ] ]

0.000001

1.359447

pbe

true

4518f6ccd32db75f6fdf1910cfb96e1e_8_Cs1Cd1Hg1Au1

[ "C", "Er", "In", "Pu" ]

5

A2BCD

CEr2InPu

Er2 Pu1 In1 C1

4

[ 1, 1, 1 ]

3

[ [ 4.72132748, 0, 0 ], [ 0, 4.92339716, 0 ], [ 0, 0, 4.92339716 ] ]

agm005013363

[ [ 0, 0, 2.46169858 ], [ 0, 2.46169858, 0 ], [ 2.36066374, 0, 0 ], [ 2.36066374, 2.46169858, 2.46169858 ], [ 0, 0, 0 ] ]

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

[ "Er", "Er", "Pu", "In", "C" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.2, 0.2 ]

[ [ 0.2543791, 0, 0 ], [ 0, 0.14595212, 0 ], [ 0, 0, 0.14595212 ] ]

-37.122047

[ 0.114, 0.114, 4.989, -0.064, -0.141 ]

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

5.173791

9.554934

pbe

true

e60606ca2f6d461f3f4ce5128b4765d2_123_Er2Pu1In1C1

[ "Ca", "Ni", "Pd", "Sn" ]

10

A4B3C2D

Ca2Ni3PdSn4

Ca2 Ni3 Sn4 Pd1

4

[ 1, 1, 1 ]

3

[ [ 4.44209776, 0, 0 ], [ 0, 4.44209776, 0 ], [ 0, 0, 10.57751037 ] ]

agm004526179

[ [ 2.22104888, 0, 2.6858265188607784 ], [ 0, 2.22104888, 7.891683851139222 ], [ 0, 0, 5.288755185 ], [ 2.22104888, 0, 9.218384484437545 ], [ 0, 2.22104888, 1.3591258855624548 ], [ 2.22104888, 2.22104888, 0 ], [ 0, 0, 0 ], [ 2.22104888, 0, 6.697967168790961 ], [ 0, 2.22104888, 3.87954320120904 ], [ 2.22104888, 2.22104888, 5.288755185 ] ]

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

[ "Ca", "Ca", "Ni", "Ni", "Ni", "Sn", "Sn", "Sn", "Sn", "Pd" ]

2023-11-16 06:57:59

[ 0.2, 0.3, 0.1, 0.4 ]

[ [ -2.9368582, 0, 0 ], [ 0, -2.9368582, 0 ], [ 0, 0, -2.7412357 ] ]

-47.182425

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

[ [ 0, 0, -0.00182177 ], [ 0, 0, 0.00182177 ], [ 0, 0, 0 ], [ 0, 0, -0.0135629 ], [ 0, 0, 0.0135629 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00369895 ], [ 0, 0, -0.00369895 ], [ 0, 0, 0 ] ]

0.000001

5.845824

pbe

true

6050b229c869a9cd768fb5fe69dda876_115_Ca2Ni3Sn4Pd1

[ "Cu", "Hg", "Mo", "O" ]

5

A2BCD

Cu2HgMoO

Cu2 Hg1 Mo1 O1

4

[ 1, 1, 1 ]

3

[ [ 4.24332475, 0, 0 ], [ 0, 4.31116471, 0 ], [ 0, 0, 4.24332475 ] ]

agm001513984

[ [ 0, 0, 0 ], [ 0, 2.155582355, 0 ], [ 2.121662375, 2.155582355, 2.121662375 ], [ 0, 0, 2.121662375 ], [ 2.121662375, 0, 0 ] ]

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

[ "O", "Mo", "Hg", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.22008306, 0, 0 ], [ 0, 2.7888927, 0 ], [ 0, 0, 0.22008306 ] ]

-20.02996

[ 0.105, 3.18, -0.007, 0.051, 0.104 ]

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

3.637572

2.192436

pbe

true

8d7000abb7b9504d40b2543f5c3d276c_123_Cu2Hg1Mo1O1

[ "Er", "In", "Ru", "Tm" ]

4

ABCD

ErInRuTm

Er1 Tm1 In1 Ru1

4

[ 1, 1, 1 ]

3

[ [ 5.00465185, 0, 0 ], [ 2.50232593, 4.33415564, 0 ], [ 2.50232593, 1.44471855, 4.08628113 ] ]

agm001314456

[ [ 7.5069777825, 4.3341556425, 3.0647108475 ], [ 5.004651855, 2.889437095, 2.043140565 ], [ 2.5023259275, 1.4447185475, 1.0215702825 ], [ 0, 0, 0 ] ]

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

[ "Ru", "Tm", "In", "Er" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.25, 0.25 ]

[ [ 2.9841375, 0, 0 ], [ 0, 2.9841375, 0 ], [ 0, 0, 2.9841375 ] ]

-22.515485

[ 0, 0, 0, 0 ]

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

-0.000017

2.945945

pbe

true

25f8eeab34ec7082a17d0a58171897cb_216_Er1Tm1In1Ru1

[ "Ga", "Ge", "H", "Li" ]

5

A2BCD

GaGeHLi2

Li2 Ga1 Ge1 H1

4

[ 1, 1, 1 ]

3

[ [ 3.85200457, 0, 0 ], [ 0, 3.85200457, 0 ], [ 0, 0, 4.44231813 ] ]

agm001634958

[ [ 0, 0, 0 ], [ 1.926002285, 1.926002285, 2.221159065 ], [ 0, 0, 2.221159065 ], [ 0, 1.926002285, 0 ], [ 1.926002285, 0, 0 ] ]

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

[ "H", "Ge", "Ga", "Li", "Li" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 3.6113555, 0, 0 ], [ 0, 3.6113555, 0 ], [ 0, 0, 3.280118 ] ]

-15.844936

[ 0, 0, 0, 0, 0 ]

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

0

0.72375

pbe

true

f8e7efe1331628c284bc804eb4c5ef9c_123_Li2Ga1Ge1H1

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

5

A2BCD

HMgNO2

Mg1 H1 N1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.7566571, 0, 0 ], [ 0, 3.7566571, 0 ], [ 0, 0, 2.64248051 ] ]

agm001749635

[ [ 0, 0, 0 ], [ 1.87832855, 1.87832855, 1.321240255 ], [ 0, 1.87832855, 0 ], [ 1.87832855, 0, 0 ], [ 0, 0, 1.321240255 ] ]

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

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

2023-11-16 06:57:59

[ 0.2, 0.2, 0.2, 0.4 ]

[ [ 1.8203044, 0, 0 ], [ 0, 1.8203044, 0 ], [ 0, 0, 1.2955916 ] ]

-21.747154

[ 0.001, 0, 0.008, 0.008, -0.005 ]

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

0.012629

2.088622

pbe

true

bebbbdc1ef12bc8155dbadce08935633_123_Mg1H1N1O2

[ "La", "Sb", "Tm", "Y" ]

12

A6B3C2D

La3Sb6TmY2

La3 Y2 Tm1 Sb6

4

[ 1, 1, 1 ]

3

[ [ 7.80700143, -0.00042547, 0.00105115 ], [ -3.90196907, 6.76194564, 0.00105115 ], [ -1.30176072, -2.25398424, 7.32230836 ] ]

agm004630005

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

[ "La", "La", "La", "Y", "Y", "Tm", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.08333333333333333, 0.16666666666666666 ]

[ [ 1.1823956, 0.00100674, -0.00120245 ], [ 0.00100674, 1.1835573, -0.00208202 ], [ -0.00120242, -0.00208198, 1.2187029 ] ]

-71.321258

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[ [ -0.00156782, 0.00090547, 0 ], [ 0.00156782, -0.00090547, 0 ], [ 0, 0, 0 ], [ -0.00355787, 0.00205481, 0 ], [ 0.00355787, -0.00205481, 0 ], [ 0, 0, 0 ], [ -0.00136856, -0.00002369, -0.00172298 ], [ -0.00043568, -0.00075438, -0.0030571 ], [ 0.00136856, 0.00002369, 0.00172298 ], [ 0.00066343, -0.00119724, -0.00172298 ], [ 0.00043568, 0.00075438, 0.0030571 ], [ -0.00066343, 0.00119724, 0.00172298 ] ]

0

2.132823

pbe

true

7ea7d6883f768b011f97026c535bf130_12_La3Y2Tm1Sb6

[ "Li", "Sc", "Se", "Y" ]

8

A4B2CD

LiScSe4Y2

Li1 Y2 Sc1 Se4

4

[ 1, 1, 1 ]

3

[ [ 3.98990533, -0.00000222, -0.00000122 ], [ 0.00004144, 6.86164385, -0.12499752 ], [ 0.00003735, 2.42615265, 6.50903229 ] ]

agm004815535

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

[ "Li", "Y", "Y", "Sc", "Se", "Se", "Se", "Se" ]

2023-11-16 06:57:59

[ 0.125, 0.125, 0.5, 0.25 ]

[ [ 0.7402853, 0.00000434, 0.00000236 ], [ 0.00000434, 0.7943187, -0.0284151 ], [ 0.00000236, -0.02841405, 0.79667765 ] ]

-48.761799

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00096724, 0.00097685 ], [ 0, 0.00096724, -0.00097685 ], [ -1e-8, -0.0013103, 0.00054164 ], [ 1e-8, 0.0013103, -0.00054164 ] ]

-0.00002

3.05258

pbe

true

9886d23c4507b4f9bf3b161ccde8cf64_10_Li1Y2Sc1Se4

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

12

A3B2C

CsHg3Rb2

Cs2 Rb4 Hg6

3

[ 1, 1, 1 ]

3

[ [ 6.12473817, 0, 0 ], [ 0, 9.06997966, -5.15163362 ], [ 0, 0.23047632, 10.96592838 ] ]

agm005678504

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

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

2023-11-16 06:57:59

[ 0.16666666666666666, 0.5, 0.3333333333333333 ]

[ [ 1.6107846, 0, 0 ], [ 0, 1.7455497, -0.02520741 ], [ 0, -0.02520741, 1.7154908 ] ]

-9.809255

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

[ [ 0, -0.00114311, 0.00064927 ], [ 0, 0.00114311, -0.00064927 ], [ 0, -0.00049543, 0.00253948 ], [ 0, 0.00049543, -0.00253948 ], [ 0, 0.00243487, 0.0008751 ], [ 0, -0.00243487, -0.0008751 ], [ 0, 0.00379286, -0.0021543 ], [ 0, -0.00379286, 0.0021543 ], [ 0, 0.00200289, 0.0035263 ], [ 0, 0.00200289, 0.0035263 ], [ 0, -0.00200289, -0.0035263 ], [ 0, -0.00200289, -0.0035263 ] ]

-0.000001

7.936836

pbe

true

5c94c7574b817709670b780f5f940058_63_Cs2Rb4Hg6

[ "Ga", "Ni", "Pm" ]

10

A2B2C

Ga2NiPm2

Pm4 Ga4 Ni2

3

[ 1, 1, 1 ]

3

[ [ 4.32417213, 0, 0 ], [ 2.16208606, 5.36347904, -0.35673436 ], [ 2.16208606, 0.19650841, 9.46938142 ] ]

agm003391619

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

[ "Pm", "Pm", "Pm", "Pm", "Ga", "Ga", "Ga", "Ga", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.4 ]

[ [ -1.4514475, 0, 0 ], [ 0, -1.497367, 0.06087501 ], [ 0, 0.06087761, -1.3425992 ] ]

-48.289613

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

[ [ 0, 0.00205934, -0.00141319 ], [ 0, 0.00120817, 0.00037973 ], [ 0, -0.00205934, 0.00141319 ], [ 0, -0.00120817, -0.00037973 ], [ 0, -0.0007134, 0.0012892 ], [ 0, 0.00237863, 0.00025498 ], [ 0, 0.0007134, -0.0012892 ], [ 0, -0.00237863, -0.00025498 ], [ 0, -0.01254455, 0.00534219 ], [ 0, 0.01254455, -0.00534219 ] ]

0.000062

9.961276

pbe

true

9658bf66ebddbd3a9705c2c22bc370d3_12_Pm4Ga4Ni2

[ "H", "Ir", "K" ]

20

A3BC

H3IrK

K4 H12 Ir4

3

[ 1, 1, 1 ]

3

[ [ 12.06503176, 0, 0.74966922 ], [ 4.82147232, 4.9019352, -1.89800227 ], [ -4.82147232, 4.9019352, 1.89800227 ] ]

agm003067789

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

[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "K", "K", "K", "K", "Ir", "Ir", "Ir", "Ir" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ 9.088551, 0, -0.28523323 ], [ 0, 8.6234455, 0 ], [ -0.28523317, 0, 9.025154 ] ]

-82.35899

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

[ [ 0.00324352, 0.00191097, -0.0033666 ], [ -0.00324352, 0.00191097, 0.0033666 ], [ -0.00324352, -0.00191097, 0.0033666 ], [ 0.00324352, -0.00191097, -0.0033666 ], [ -0.00369777, -0.00978514, 0.0035789 ], [ 0.00369777, -0.00978514, -0.0035789 ], [ 0.00369777, 0.00978514, -0.0035789 ], [ -0.00369777, 0.00978514, 0.0035789 ], [ -0.01035902, -0.02541366, 0.01425027 ], [ 0.01035902, -0.02541366, -0.01425027 ], [ 0.01035902, 0.02541366, -0.01425027 ], [ -0.01035902, 0.02541366, 0.01425027 ], [ 0.00029635, -0.00288074, 0.00171147 ], [ -0.00029635, -0.00288074, -0.00171147 ], [ -0.00029635, 0.00288074, -0.00171147 ], [ 0.00029635, 0.00288074, 0.00171147 ], [ 0, -0.01781992, 0 ], [ 0, 0.01781992, 0 ], [ 0, 0.04135901, 0 ], [ 0, -0.04135901, 0 ] ]

-0

4.344363

pbe

true

7dced251a2103aa4acdd682cec610504_15_K4H12Ir4

[ "I", "Na", "Ni" ]

10

A3BC

I3NaNi

Na2 Ni2 I6

3

[ 1, 1, 1 ]

3

[ [ 5.81833472, 3e-8, 0 ], [ -6.5e-7, 14.01509061, 0 ], [ 0, 0, 18.5451678 ] ]

agm2000106561

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

[ "Na", "Na", "Ni", "Ni", "I", "I", "I", "I", "I", "I" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.2 ]

[ [ -0.13355204, 1e-8, 0 ], [ 1e-8, -0.17840156, 0 ], [ 0, 0, -0.390489 ] ]

-26.81069

[ -0.002, -0.002, 1.147, 1.147, 0.18, 0.18, 0.18, 0.18, 0.153, 0.153 ]

[ [ 0, 0.00700781, 0 ], [ 0, 0.00700781, 0 ], [ 0, -0.01559232, 0 ], [ 0, -0.01559232, 0 ], [ 0.00126057, 0.00313747, 0.00099019 ], [ -0.00126057, 0.00313747, -0.00099019 ], [ -0.00126057, 0.00313747, 0.00099019 ], [ 0.00126057, 0.00313747, -0.00099019 ], [ 0, 0.00230957, 0 ], [ 0, 0.00230957, 0 ] ]

4.030269

13.527565

pbe

true

377625da2d31e45ac9c0c6a9641be4dc_30_Na2Ni2I6

[ "Li", "Rh", "Ta" ]

4

A2BC

LiRh2Ta

Li1 Ta1 Rh2

3

[ 1, 1, 1 ]

3

[ [ 4.9926721, 0.03317763, 0.00717136 ], [ 3.79692742, 3.24210081, 0.00717136 ], [ 1.56896699, 0.58464595, 3.60763031 ] ]

agm004176300

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

[ "Li", "Rh", "Rh", "Ta" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 8.850173, -0.1348447, 0.10604303 ], [ -0.1348447, 9.161798, 0.03951493 ], [ 0.10604292, 0.03951489, 9.212307 ] ]

-29.83136

[ 0, 0, 0, 0 ]

[ [ 0.00290649, 0.00108305, -0.00197079 ], [ -0.00282578, -0.00105297, 0.00364691 ], [ 0.00148956, 0.00055506, -0.00160516 ], [ -0.00157028, -0.00058513, -0.00007096 ] ]

0

2.463097

pbe

true

f9fb357b912aea7d97edcc9d93f36e2e_44_Li1Ta1Rh2

[ "Ni", "Ti", "Zr" ]

12

ABC

NiTiZr

Zr4 Ti4 Ni4

3

[ 1, 1, 1 ]

3

[ [ 2.64375962, -4.55767092, 0 ], [ 2.64375962, 4.55767092, 0 ], [ 0, 0, 8.30862168 ] ]

agm005252759

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

[ "Zr", "Zr", "Zr", "Zr", "Ti", "Ti", "Ti", "Ti", "Ni", "Ni", "Ni", "Ni" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ -3.417526, 0, 0 ], [ 0, -3.4993632, 0 ], [ 0, 0, -3.4516435 ] ]

-91.799585

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ABCD

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Tb1 Ce1 Zn1 Pt1

4

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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pbe

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A2BCD

IO2PYb

Yb2 P2 I2 O4

4

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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[ "S", "S", "Pa", "Sm" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

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[ "Pt", "W", "Zr" ]

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Zr1 Pt1 W1

3

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3

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[ "Pt", "W", "Zr" ]

2023-11-16 06:57:59

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[ "Sc", "Tb", "Tm" ]

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A4B3C

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Tb3 Tm4 Sc1

3

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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