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{
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{
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"structure_string": "La16 C4 I24 N4\n1.0\n14.323904 0.000000 0.000000\n0.000000 14.323904 0.000000\n0.000000 0.000000 9.810949\nLa C I N\n16 4 24 4\ndirect\n0.590096 0.409904 0.000000 La\n0.409904 0.590096 0.000000 La\n0.909904 0.909904 0.500000 La\n0.090096 0.090096 0.500000 La\n0.152304 0.152304 0.000000 La\n0.847696 0.847696 0.000000 La\n0.652304 0.347696 0.500000 La\n0.347696 0.652304 0.500000 La\n0.411392 0.411392 0.305137 La\n0.588608 0.588608 0.694863 La\n0.588608 0.588608 0.305137 La\n0.911392 0.088608 0.805137 La\n0.911392 0.088608 0.194863 La\n0.411392 0.411392 0.694863 La\n0.088608 0.911392 0.194863 La\n0.088608 0.911392 0.805137 La\n0.035146 0.035146 0.000000 C\n0.964854 0.964854 0.000000 C\n0.535146 0.464854 0.500000 C\n0.464854 0.535146 0.500000 C\n0.780490 0.219510 0.000000 I\n0.219510 0.780490 0.000000 I\n0.719510 0.719510 0.500000 I\n0.280490 0.280490 0.500000 I\n0.327126 0.327126 0.000000 I\n0.672874 0.672874 0.000000 I\n0.827126 0.172874 0.500000 I\n0.172874 0.827126 0.500000 I\n0.262973 0.050336 0.249636 I\n0.737027 0.949664 0.750364 I\n0.737027 0.949664 0.249636 I\n0.550336 0.237027 0.749636 I\n0.762973 0.449664 0.250364 I\n0.262973 0.050336 0.750364 I\n0.449664 0.762973 0.250364 I\n0.237027 0.550336 0.749636 I\n0.449664 0.762973 0.749636 I\n0.237027 0.550336 0.250364 I\n0.550336 0.237027 0.250364 I\n0.762973 0.449664 0.749636 I\n0.050336 0.262973 0.750364 I\n0.949664 0.737027 0.249636 I\n0.949664 0.737027 0.750364 I\n0.050336 0.262973 0.249636 I\n0.000000 0.000000 0.349580 N\n0.000000 0.000000 0.650420 N\n0.500000 0.500000 0.849580 N\n0.500000 0.500000 0.150420 N\n",
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{
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"created_at": "2022-09-04T14:47:43.521574Z",
"structure_string": "Si20 H20 O30\n1.0\n4.663375 9.734836 0.000000\n-4.663375 9.734836 0.000000\n0.000000 8.558776 11.124581\nSi H O\n20 20 30\ndirect\n0.314837 0.680626 0.891709 Si\n0.319051 0.695282 0.612795 Si\n0.695282 0.319051 0.112795 Si\n0.680626 0.314837 0.391709 Si\n0.238933 0.126439 0.731229 Si\n0.903438 0.719206 0.770920 Si\n0.719206 0.903438 0.270920 Si\n0.126439 0.238933 0.231229 Si\n0.851912 0.363525 0.788030 Si\n0.604310 0.201301 0.703399 Si\n0.201301 0.604310 0.203399 Si\n0.363525 0.851912 0.288030 Si\n0.862513 0.356505 0.538892 Si\n0.653487 0.142929 0.954172 Si\n0.142929 0.653487 0.454172 Si\n0.356505 0.862513 0.038892 Si\n0.252102 0.129417 0.466743 Si\n0.868204 0.778269 0.013103 Si\n0.778269 0.868204 0.513103 Si\n0.129417 0.252102 0.966743 Si\n0.353370 0.869967 0.875206 H\n0.108606 0.719172 0.601624 H\n0.719172 0.108606 0.101624 H\n0.869967 0.353370 0.375206 H\n0.638751 0.912695 0.795602 H\n0.912695 0.638751 0.295602 H\n0.112740 0.641063 0.064248 H\n0.375865 0.875113 0.427935 H\n0.875113 0.375865 0.927935 H\n0.641063 0.112740 0.564248 H\n0.425361 0.558719 0.759011 H\n0.558719 0.425361 0.259011 H\n0.422409 0.112293 0.534984 H\n0.918316 0.571569 0.963373 H\n0.571569 0.918316 0.463373 H\n0.112293 0.422409 0.034984 H\n0.794161 0.571481 0.599712 H\n0.419227 0.218687 0.896569 H\n0.218687 0.419227 0.396569 H\n0.571481 0.794161 0.099712 H\n0.289851 0.885749 0.832465 O\n0.091786 0.762128 0.659074 O\n0.762128 0.091786 0.159074 O\n0.885749 0.289851 0.332465 O\n0.041955 0.198015 0.756315 O\n0.738325 0.927660 0.761494 O\n0.927660 0.738325 0.261494 O\n0.198015 0.041955 0.256315 O\n0.719777 0.284733 0.860928 O\n0.753357 0.248801 0.643776 O\n0.248801 0.753357 0.143776 O\n0.284733 0.719777 0.360928 O\n0.054065 0.193657 0.544770 O\n0.821457 0.967636 0.914952 O\n0.967636 0.821457 0.414952 O\n0.193657 0.054065 0.044770 O\n0.096395 0.703875 0.982819 O\n0.323359 0.894276 0.511490 O\n0.894276 0.323359 0.011490 O\n0.703875 0.096395 0.482819 O\n0.329010 0.671780 0.752719 O\n0.671780 0.329010 0.252719 O\n0.324412 0.092553 0.580874 O\n0.925120 0.676588 0.911602 O\n0.676588 0.925120 0.411602 O\n0.092553 0.324412 0.080874 O\n0.822069 0.452322 0.636451 O\n0.532366 0.210294 0.851755 O\n0.210294 0.532366 0.351755 O\n0.452322 0.822069 0.136451 O\n",
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{
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"structure_string": "Cu8 W24 Cl56\n1.0\n13.139288 0.000000 0.000000\n0.000000 13.139288 0.000000\n0.000000 0.000000 13.139288\nCu W Cl\n8 24 56\ndirect\n0.188243 0.188243 0.188243 Cu\n0.811757 0.811757 0.188243 Cu\n0.188243 0.811757 0.811757 Cu\n0.811757 0.188243 0.811757 Cu\n0.311757 0.311757 0.311757 Cu\n0.688243 0.688243 0.311757 Cu\n0.311757 0.688243 0.688243 Cu\n0.688243 0.311757 0.688243 Cu\n0.885982 0.725047 0.781119 W\n0.781119 0.885982 0.725047 W\n0.725047 0.781119 0.885982 W\n0.274953 0.218881 0.885982 W\n0.781119 0.114018 0.274953 W\n0.274953 0.781119 0.114018 W\n0.218881 0.114018 0.725047 W\n0.218881 0.885982 0.274953 W\n0.725047 0.218881 0.114018 W\n0.885982 0.274953 0.218881 W\n0.114018 0.725047 0.218881 W\n0.114018 0.274953 0.781119 W\n0.614018 0.774953 0.718881 W\n0.718881 0.614018 0.774953 W\n0.774953 0.718881 0.614018 W\n0.225047 0.281119 0.614018 W\n0.718881 0.385982 0.225047 W\n0.225047 0.718881 0.385982 W\n0.281119 0.385982 0.774953 W\n0.281119 0.614018 0.225047 W\n0.774953 0.281119 0.385982 W\n0.614018 0.225047 0.281119 W\n0.385982 0.774953 0.281119 W\n0.385982 0.225047 0.718881 W\n0.885739 0.885739 0.885739 Cl\n0.114261 0.114261 0.885739 Cl\n0.885739 0.114261 0.114261 Cl\n0.114261 0.885739 0.114261 Cl\n0.614261 0.614261 0.614261 Cl\n0.385739 0.385739 0.614261 Cl\n0.614261 0.385739 0.385739 Cl\n0.385739 0.614261 0.385739 Cl\n0.932670 0.825030 0.625323 Cl\n0.625323 0.932670 0.825030 Cl\n0.825030 0.625323 0.932670 Cl\n0.174970 0.374677 0.932670 Cl\n0.625323 0.067330 0.174970 Cl\n0.174970 0.625323 0.067330 Cl\n0.374677 0.067330 0.825030 Cl\n0.374677 0.932670 0.174970 Cl\n0.825030 0.374677 0.067330 Cl\n0.932670 0.174970 0.374677 Cl\n0.067330 0.825030 0.374677 Cl\n0.067330 0.174970 0.625323 Cl\n0.567330 0.674970 0.874677 Cl\n0.874677 0.567330 0.674970 Cl\n0.674970 0.874677 0.567330 Cl\n0.325030 0.125323 0.567330 Cl\n0.874677 0.432670 0.325030 Cl\n0.325030 0.874677 0.432670 Cl\n0.125323 0.432670 0.674970 Cl\n0.125323 0.567330 0.325030 Cl\n0.674970 0.125323 0.432670 Cl\n0.567330 0.325030 0.125323 Cl\n0.432670 0.674970 0.125323 Cl\n0.432670 0.325030 0.874677 Cl\n0.066113 0.691265 0.827875 Cl\n0.827875 0.066113 0.691265 Cl\n0.691265 0.827875 0.066113 Cl\n0.308735 0.172125 0.066113 Cl\n0.827875 0.933887 0.308735 Cl\n0.308735 0.827875 0.933887 Cl\n0.172125 0.933887 0.691265 Cl\n0.172125 0.066113 0.308735 Cl\n0.691265 0.172125 0.933887 Cl\n0.066113 0.308735 0.172125 Cl\n0.933887 0.691265 0.172125 Cl\n0.933887 0.308735 0.827875 Cl\n0.433887 0.808735 0.672125 Cl\n0.672125 0.433887 0.808735 Cl\n0.808735 0.672125 0.433887 Cl\n0.191265 0.327875 0.433887 Cl\n0.672125 0.566113 0.191265 Cl\n0.191265 0.672125 0.566113 Cl\n0.327875 0.566113 0.808735 Cl\n0.327875 0.433887 0.191265 Cl\n0.808735 0.327875 0.566113 Cl\n0.433887 0.191265 0.327875 Cl\n0.566113 0.808735 0.327875 Cl\n0.566113 0.191265 0.672125 Cl\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Cu",
"W",
"Cl"
],
"chemical_system": "Cl-Cu-W",
"density": 5.055378011240318,
"density_atomic": 0.03879423355131999,
"volume": 2268.3783630777716,
"volume_molar": 15.523288408400829,
"formula_full": "Cu8 W24 Cl56",
"formula_reduced": "CuW3Cl7",
"formula_anonymous": "AB3C7",
"energy": -541.94618895,
"energy_per_atom": -6.158479419886363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.56218895,
"band_gap": 2.3749,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0267435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.594000Z",
"spacegroup": 201
},
{
"id": "mp-1025587",
"created_at": "2022-09-04T14:47:26.478001Z",
"structure_string": "Te4 W3 S2\n1.0\n1.710746 -2.963100 0.000000\n1.710746 2.963100 0.000000\n0.000000 0.000000 31.749362\nTe W S\n4 3 2\ndirect\n0.000000 0.000000 0.405890 Te\n0.333333 0.666667 0.519380 Te\n0.333333 0.666667 0.637340 Te\n0.000000 0.000000 0.287946 Te\n0.000000 0.000000 0.115659 W\n0.000000 0.000000 0.578391 W\n0.333333 0.666667 0.346915 W\n0.333333 0.666667 0.068393 S\n0.333333 0.666667 0.162925 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"W",
"S"
],
"chemical_system": "S-Te-W",
"density": 5.809114442749192,
"density_atomic": 0.02796054739092107,
"volume": 321.882110323861,
"volume_molar": 21.537993072179333,
"formula_full": "Te4 W3 S2",
"formula_reduced": "Te4W3S2",
"formula_anonymous": "A2B3C4",
"energy": -64.66649208,
"energy_per_atom": -7.1851657866666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -61.97249208,
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"updated_at": "2021-11-28T01:38:09.908000Z",
"spacegroup": 156
}
]
}