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{
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"structure_string": "Mn4 Cu2 O8\n1.0\n1.597566 4.970214 3.114564\n-5.227468 0.140223 3.139437\n3.508129 -4.967544 -0.189116\nMn Cu O\n4 2 8\ndirect\n0.500028 0.500047 0.000006 Mn\n0.999969 0.500078 0.000103 Mn\n0.999912 0.499993 0.499895 Mn\n0.999939 0.999852 0.499839 Mn\n0.374249 0.123062 0.251168 Cu\n0.625572 0.876825 0.748732 Cu\n0.221853 0.738113 0.484557 O\n0.239257 0.714093 0.975062 O\n0.239340 0.265557 0.525283 O\n0.217604 0.250051 0.968157 O\n0.760659 0.734624 0.475011 O\n0.782410 0.750063 0.031755 O\n0.778488 0.262005 0.515666 O\n0.760720 0.285637 0.024770 O\n",
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{
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{
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"created_at": "2022-09-04T14:40:13.923367Z",
"structure_string": "Nb1 N2 Cl6\n1.0\n0.000000 5.054857 5.054857\n5.054857 0.000000 5.054857\n5.054857 5.054857 0.000000\nNb N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.765328 0.234672 0.234672 Cl\n0.234672 0.765328 0.765328 Cl\n0.234672 0.765328 0.234672 Cl\n0.765328 0.234672 0.765328 Cl\n0.234672 0.234672 0.765328 Cl\n0.765328 0.765328 0.234672 Cl\n",
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{
"id": "mp-1097371",
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{
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{
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{
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"structure_string": "Cu14 H18 S8 N8\n1.0\n6.719389 0.000139 -1.244685\n-0.000199 8.192140 -0.000386\n-0.094369 -0.001213 10.493065\nCu H S N\n14 18 8 8\ndirect\n0.084705 0.398734 0.631137 Cu\n0.915216 0.898746 0.368838 Cu\n0.560204 0.615899 0.641282 Cu\n0.439613 0.115789 0.358699 Cu\n0.570723 0.138780 0.644040 Cu\n0.429263 0.638723 0.355841 Cu\n0.784584 0.547267 0.472530 Cu\n0.215198 0.047459 0.527518 Cu\n0.950175 0.896167 0.626582 Cu\n0.049798 0.396221 0.373438 Cu\n0.799480 0.218507 0.480414 Cu\n0.200569 0.718683 0.519469 Cu\n0.425193 0.376420 0.495599 Cu\n0.574777 0.876408 0.504354 Cu\n0.663510 0.877511 0.028440 H\n0.336704 0.377529 0.971632 H\n0.793154 0.292662 0.988790 H\n0.206831 0.792593 0.011243 H\n0.794855 0.644202 0.973886 H\n0.204992 0.144160 0.026029 H\n0.706149 0.974658 0.897366 H\n0.293874 0.474690 0.102671 H\n0.769437 0.413020 0.853677 H\n0.230534 0.912978 0.146376 H\n0.764861 0.112891 0.149726 H\n0.235175 0.612800 0.850306 H\n0.836780 0.542693 0.111922 H\n0.163693 0.042401 0.888090 H\n0.553098 0.124337 0.043117 H\n0.446866 0.624458 0.956974 H\n0.996229 0.418767 0.962332 H\n0.003795 0.918794 0.037661 H\n0.913122 0.151345 0.690933 S\n0.086868 0.651328 0.309008 S\n0.597973 0.376585 0.330117 S\n0.401964 0.876757 0.669829 S\n0.415834 0.377622 0.708413 S\n0.584110 0.877533 0.291536 S\n0.903845 0.635128 0.673606 S\n0.096020 0.135136 0.326385 S\n0.836750 0.407452 0.951076 N\n0.163275 0.907413 0.048961 N\n0.751123 0.965140 0.996621 N\n0.248963 0.465107 0.003410 N\n0.756160 0.540026 0.017560 N\n0.243997 0.039937 0.982530 N\n0.706196 0.120064 0.051606 N\n0.293769 0.620041 0.948432 N\n",
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"elements": [
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"H",
"S",
"N"
],
"chemical_system": "Cu-H-N-S",
"density": 3.6755053284222394,
"density_atomic": 0.08324072120765855,
"volume": 576.6408472153382,
"volume_molar": 7.2346090622842105,
"formula_full": "Cu14 H18 S8 N8",
"formula_reduced": "Cu7H9(SN)4",
"formula_anonymous": "A4B4C7D9",
"energy": -232.12357784,
"energy_per_atom": -4.835907871666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.21157784,
"band_gap": 0.7182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.538000Z",
"spacegroup": 4
},
{
"id": "mp-1111549",
"created_at": "2022-09-04T14:41:11.896790Z",
"structure_string": "Na2 Ta1 Au1 F6\n1.0\n0.000000 4.985084 4.985084\n4.985084 0.000000 4.985084\n4.985084 4.985084 0.000000\nNa Ta Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Au\n0.192958 0.192958 0.807042 F\n0.192958 0.807042 0.807042 F\n0.807042 0.807042 0.192958 F\n0.192958 0.807042 0.192958 F\n0.807042 0.192958 0.807042 F\n0.807042 0.192958 0.192958 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ta",
"Au",
"F"
],
"chemical_system": "Au-F-Na-Ta",
"density": 3.6048783533237216,
"density_atomic": 0.0403601305430315,
"volume": 247.7692679744461,
"volume_molar": 14.921014077442745,
"formula_full": "Na2 Ta1 Au1 F6",
"formula_reduced": "Na2TaAuF6",
"formula_anonymous": "ABC2D6",
"energy": -54.37469182,
"energy_per_atom": -5.437469182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.60269182,
"band_gap": 1.189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.136000Z",
"spacegroup": 225
}
]
}