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{
"id": "mp-1101434",
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{
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"structure_string": "Cu4 H32 C8 N4 Cl12\n1.0\n8.596704 0.000000 0.000000\n4.139481 8.787123 0.000000\n3.880545 1.552092 9.823705\nCu H C N Cl\n4 32 8 4 12\ndirect\n0.145846 0.856148 0.087092 Cu\n0.854154 0.143852 0.912908 Cu\n0.079252 0.651360 0.428589 Cu\n0.920748 0.348640 0.571411 Cu\n0.778466 0.982579 0.569350 H\n0.221534 0.017421 0.430650 H\n0.704866 0.059065 0.711060 H\n0.295134 0.940935 0.288940 H\n0.606180 0.490654 0.335376 H\n0.393820 0.509346 0.664624 H\n0.518897 0.587493 0.205023 H\n0.481103 0.412507 0.794977 H\n0.438091 0.994218 0.785850 H\n0.561909 0.005782 0.214150 H\n0.458638 0.122433 0.627766 H\n0.541362 0.877567 0.372234 H\n0.515228 0.922676 0.627897 H\n0.484772 0.077324 0.372103 H\n0.786767 0.731202 0.704405 H\n0.213233 0.268798 0.295595 H\n0.930519 0.805199 0.728684 H\n0.069481 0.194801 0.271316 H\n0.720327 0.816443 0.853431 H\n0.279673 0.183557 0.146569 H\n0.736151 0.251815 0.239542 H\n0.263849 0.748185 0.760458 H\n0.496402 0.334591 0.286039 H\n0.503598 0.665409 0.713961 H\n0.621941 0.358171 0.110928 H\n0.378059 0.641829 0.889072 H\n0.816264 0.520574 0.044598 H\n0.183736 0.479426 0.955402 H\n0.783012 0.632506 0.166191 H\n0.216988 0.367494 0.833809 H\n0.904697 0.430113 0.188289 H\n0.095303 0.569887 0.811711 H\n0.515461 0.005314 0.678873 C\n0.484539 0.994686 0.321127 C\n0.791484 0.820251 0.744973 C\n0.208516 0.179749 0.255027 C\n0.619976 0.348757 0.216035 C\n0.380024 0.651243 0.783965 C\n0.794279 0.521277 0.152047 C\n0.205721 0.478723 0.847953 C\n0.703947 0.973924 0.671071 N\n0.296053 0.026076 0.328929 N\n0.624999 0.493786 0.232793 N\n0.375001 0.506214 0.767207 N\n0.421065 0.831645 0.083218 Cl\n0.578935 0.168355 0.916782 Cl\n0.083487 0.117109 0.991594 Cl\n0.916513 0.882891 0.008406 Cl\n0.197187 0.600132 0.173346 Cl\n0.802813 0.399868 0.826654 Cl\n0.947536 0.912276 0.355172 Cl\n0.052464 0.087724 0.644828 Cl\n0.297067 0.686392 0.475406 Cl\n0.702933 0.313608 0.524594 Cl\n0.811278 0.611632 0.480107 Cl\n0.188722 0.388368 0.519893 Cl\n",
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"formula_full": "Cu4 H32 C8 N4 Cl12",
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{
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"created_at": "2022-09-04T14:46:11.843176Z",
"structure_string": "Y2 Co2\n1.0\n2.035167 -5.139792 0.000000\n2.035167 5.139792 0.000000\n0.000000 0.000000 3.885356\nY Co\n2 2\ndirect\n0.144209 0.855791 0.250000 Y\n0.855791 0.144209 0.750000 Y\n0.444105 0.555895 0.250000 Co\n0.555895 0.444105 0.750000 Co\n",
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{
"id": "mp-779088",
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"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n9.186099 -0.180393 0.211868\n-0.200521 8.320082 0.039803\n3.817769 4.079135 6.167047\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.139792 0.748843 0.172325 Li\n0.362774 0.189479 0.375463 Li\n0.861304 0.924670 0.407742 Li\n0.877792 0.242571 0.820409 Li\n0.569104 0.854026 0.285854 Mn\n0.438130 0.144651 0.710551 Mn\n0.046575 0.352136 0.299567 V\n0.957465 0.647198 0.704274 V\n0.249966 0.048438 0.206797 P\n0.246178 0.465042 0.493877 P\n0.259883 0.748439 0.777750 P\n0.750051 0.248903 0.215405 P\n0.759145 0.535965 0.502467 P\n0.747640 0.956879 0.788924 P\n0.094414 0.844627 0.371012 O\n0.272792 0.118217 0.986513 O\n0.187945 0.188611 0.279610 O\n0.195120 0.505302 0.324141 O\n0.089423 0.463836 0.685786 O\n0.124117 0.777583 0.709717 O\n0.410039 0.037114 0.216596 O\n0.267557 0.266068 0.584662 O\n0.416330 0.629370 0.367477 O\n0.187582 0.537684 0.983517 O\n0.266266 0.889347 0.847397 O\n0.437225 0.792055 0.586265 O\n0.567392 0.203623 0.405344 O\n0.740157 0.113354 0.140249 O\n0.816112 0.463038 0.021175 O\n0.587186 0.375564 0.627890 O\n0.749741 0.739791 0.392656 O\n0.581339 0.967524 0.797706 O\n0.880565 0.205187 0.288167 O\n0.913244 0.527412 0.318120 O\n0.810299 0.505129 0.671112 O\n0.821764 0.827401 0.706477 O\n0.733390 0.890624 0.004599 O\n0.896279 0.170252 0.618096 O\n",
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"formula_full": "Li4 Mn2 V2 P6 O24",
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{
"id": "mp-676499",
"created_at": "2022-09-04T14:45:23.945884Z",
"structure_string": "Cu6 Pb1 O8\n1.0\n-2.973350 3.094625 4.460108\n2.973350 -3.094625 4.460108\n2.973350 3.094625 -4.460108\nCu Pb O\n6 1 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Pb\n0.731245 0.231245 0.500000 O\n0.740244 0.740244 0.000000 O\n0.279524 0.752807 0.032332 O\n0.720476 0.752807 0.473283 O\n0.279524 0.247193 0.526717 O\n0.720476 0.247193 0.967668 O\n0.259756 0.259756 0.000000 O\n0.268755 0.768755 0.500000 O\n",
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{
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"structure_string": "La2 C2 Br2\n1.0\n2.059233 3.743695 0.000000\n-2.059233 3.743695 0.000000\n0.000000 0.740255 10.169777\nLa C Br\n2 2 2\ndirect\n0.855467 0.855467 0.150378 La\n0.144533 0.144533 0.849622 La\n0.573170 0.573170 0.032344 C\n0.426830 0.426830 0.967656 C\n0.824673 0.824673 0.660376 Br\n0.175327 0.175327 0.339624 Br\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:24.794148Z",
"structure_string": "Mg14 Co1 B1 O16\n1.0\n8.563800 0.000000 0.000000\n0.000000 8.425996 0.000000\n0.000000 0.000000 4.262272\nMg Co B O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.259076 0.500000 Mg\n0.000000 0.740924 0.500000 Mg\n0.500000 0.250310 0.500000 Mg\n0.500000 0.749690 0.500000 Mg\n0.245926 0.000000 0.500000 Mg\n0.247555 0.500000 0.500000 Mg\n0.754074 0.000000 0.500000 Mg\n0.752445 0.500000 0.500000 Mg\n0.251007 0.255181 0.000000 Mg\n0.251007 0.744819 0.000000 Mg\n0.748993 0.255181 0.000000 Mg\n0.748993 0.744819 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 B\n0.245887 0.000000 0.000000 O\n0.263399 0.500000 0.000000 O\n0.754113 0.000000 0.000000 O\n0.736601 0.500000 0.000000 O\n0.245410 0.249357 0.500000 O\n0.245410 0.750643 0.500000 O\n0.754590 0.249357 0.500000 O\n0.754590 0.750643 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.335483 0.000000 O\n0.000000 0.664517 0.000000 O\n0.500000 0.246078 0.000000 O\n0.500000 0.753922 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"B",
"O"
],
"chemical_system": "B-Co-Mg-O",
"density": 3.595815474967032,
"density_atomic": 0.10404496116593218,
"volume": 307.5593439740538,
"volume_molar": 5.788017692078155,
"formula_full": "Mg14 Co1 B1 O16",
"formula_reduced": "Mg14CoBO16",
"formula_anonymous": "ABC14D16",
"energy": -204.05488209,
"energy_per_atom": -6.3767150653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.42488209,
"band_gap": 1.8499000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.901000Z",
"spacegroup": 47
},
{
"id": "mp-1185342",
"created_at": "2022-09-04T14:45:26.558851Z",
"structure_string": "Li2 Ag6\n1.0\n2.894192 -5.012888 0.000000\n2.894192 5.012888 0.000000\n0.000000 0.000000 4.766370\nLi Ag\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831720 0.168280 0.750000 Ag\n0.336561 0.168280 0.750000 Ag\n0.831720 0.663439 0.750000 Ag\n0.168280 0.831720 0.250000 Ag\n0.663439 0.831720 0.250000 Ag\n0.168280 0.336561 0.250000 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Ag"
],
"chemical_system": "Ag-Li",
"density": 7.937383888746415,
"density_atomic": 0.05784381103328045,
"volume": 138.3034737354563,
"volume_molar": 10.41103733039851,
"formula_full": "Li2 Ag6",
"formula_reduced": "LiAg3",
"formula_anonymous": "AB3",
"energy": -21.93641547,
"energy_per_atom": -2.74205193375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.93641547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.661000Z",
"spacegroup": 194
}
]
}