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{
"id": "mp-1213335",
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"elements": [
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"formula_full": "Sr4 Al4 Si2 O14",
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"spacegroup": 4
},
{
"id": "mp-1222990",
"created_at": "2022-09-04T14:48:08.628390Z",
"structure_string": "La4 Mg1\n1.0\n-2.694409 -1.906910 1.906910\n-2.694409 1.906910 -1.906910\n2.694409 -8.427043 -8.427043\nLa Mg\n4 1\ndirect\n0.588415 0.588415 0.176830 La\n0.193867 0.193867 0.387734 La\n0.806133 0.806133 0.612266 La\n0.411585 0.411585 0.823170 La\n0.000000 0.000000 0.000000 Mg\n",
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"spacegroup": 139
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{
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"structure_string": "Mn4 Fe8 Si1 Ge3\n1.0\n13.199073 -2.010355 0.000000\n13.199073 2.010355 0.000000\n12.892875 0.000000 3.468547\nMn Fe Si Ge\n4 8 1 3\ndirect\n0.624369 0.624369 0.624369 Mn\n0.375631 0.375631 0.375631 Mn\n0.874686 0.874686 0.874686 Mn\n0.125314 0.125314 0.125314 Mn\n0.937284 0.937284 0.937284 Fe\n0.687137 0.687137 0.687137 Fe\n0.186103 0.186103 0.186103 Fe\n0.439166 0.439166 0.439166 Fe\n0.560834 0.560834 0.560834 Fe\n0.312863 0.312863 0.312863 Fe\n0.813897 0.813897 0.813897 Fe\n0.062716 0.062716 0.062716 Fe\n0.500000 0.500000 0.500000 Si\n0.750391 0.750391 0.750391 Ge\n0.000000 0.000000 0.000000 Ge\n0.249609 0.249609 0.249609 Ge\n",
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"formula_full": "Mn4 Fe8 Si1 Ge3",
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{
"id": "mp-1219822",
"created_at": "2022-09-04T14:48:08.635584Z",
"structure_string": "Ni7 Sn8\n1.0\n0.000000 4.088433 0.000000\n0.026923 0.000000 5.257998\n12.250452 0.000000 2.287320\nNi Sn\n7 8\ndirect\n0.500000 0.372267 0.291013 Ni\n0.000000 0.873419 0.785676 Ni\n0.000000 0.126581 0.214324 Ni\n0.500000 0.627733 0.708987 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.857607 0.331830 Sn\n0.000000 0.353500 0.816711 Sn\n0.000000 0.646500 0.183289 Sn\n0.500000 0.142393 0.668170 Sn\n0.500000 0.220698 0.079613 Sn\n0.000000 0.742496 0.569661 Sn\n0.000000 0.257504 0.430339 Sn\n0.500000 0.779302 0.920387 Sn\n",
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"density": 8.587058499745128,
"density_atomic": 0.05701344025891564,
"volume": 263.09585830780196,
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"formula_full": "Ni7 Sn8",
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{
"id": "mp-10967",
"created_at": "2022-09-04T14:48:08.635649Z",
"structure_string": "Cd1 Cu2 Ge1 Se4\n1.0\n-2.917194 2.917194 5.617492\n2.917194 -2.917194 5.617492\n2.917194 2.917194 -5.617492\nCd Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.404615 0.867695 0.000000 Se\n0.595385 0.595385 0.463081 Se\n0.132305 0.132305 0.536919 Se\n0.867695 0.404615 0.000000 Se\n",
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{
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"structure_string": "Sr1 Nb1 O3\n1.0\n4.089082 0.000000 0.000000\n0.000000 4.089082 0.000000\n0.000000 0.000000 4.089082\nSr Nb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ag6 As2 S8\n1.0\n6.689885 0.000000 0.000000\n0.000000 7.032463 0.000000\n0.000000 0.000000 7.954204\nAg As S\n6 2 8\ndirect\n0.988529 0.149157 0.500000 Ag\n0.012965 0.683558 0.240676 Ag\n0.512965 0.316442 0.259324 Ag\n0.488529 0.850843 0.000000 Ag\n0.512965 0.316442 0.740676 Ag\n0.012965 0.683558 0.759324 Ag\n0.497735 0.819521 0.500000 As\n0.997735 0.180479 0.000000 As\n0.390691 0.665281 0.729572 S\n0.890691 0.334719 0.770428 S\n0.890691 0.334719 0.229572 S\n0.390691 0.665281 0.270428 S\n0.329836 0.183527 0.000000 S\n0.874489 0.886544 0.000000 S\n0.829836 0.816473 0.500000 S\n0.374489 0.113456 0.500000 S\n",
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{
"id": "mp-1047769",
"created_at": "2022-09-04T14:48:08.645983Z",
"structure_string": "Mg6 Mn6 As8 O32\n1.0\n5.267858 0.000000 0.000000\n0.000000 8.713788 0.000000\n0.000000 6.281230 15.211014\nMg Mn As O\n6 6 8 32\ndirect\n0.551636 0.316724 0.210361 Mg\n0.051636 0.683276 0.289639 Mg\n0.448364 0.683276 0.789639 Mg\n0.948364 0.316724 0.710361 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.496897 0.195326 0.625436 Mn\n0.503103 0.804674 0.374564 Mn\n0.996897 0.804674 0.874564 Mn\n0.003103 0.195326 0.125436 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.982319 0.031923 0.352810 As\n0.503976 0.417072 0.392543 As\n0.003976 0.582928 0.107457 As\n0.996024 0.417072 0.892543 As\n0.017681 0.968077 0.647190 As\n0.496024 0.582928 0.607457 As\n0.517681 0.031923 0.852810 As\n0.482319 0.968077 0.147190 As\n0.390531 0.820091 0.248130 O\n0.954242 0.751961 0.012248 O\n0.421129 0.394920 0.299195 O\n0.401133 0.162572 0.150309 O\n0.578871 0.605080 0.700805 O\n0.109469 0.820091 0.748130 O\n0.921129 0.605080 0.200805 O\n0.700414 0.504680 0.890131 O\n0.687101 0.072416 0.928465 O\n0.609469 0.179909 0.751870 O\n0.098867 0.162572 0.650309 O\n0.299586 0.495320 0.109869 O\n0.294320 0.569351 0.401885 O\n0.312899 0.927584 0.071535 O\n0.693923 0.977456 0.629212 O\n0.193923 0.022544 0.870788 O\n0.794320 0.430649 0.098115 O\n0.078871 0.394920 0.799195 O\n0.187101 0.927584 0.571535 O\n0.200414 0.495320 0.609869 O\n0.806077 0.977456 0.129212 O\n0.306077 0.022544 0.370788 O\n0.045758 0.248039 0.987752 O\n0.454242 0.248039 0.487752 O\n0.705680 0.430649 0.598115 O\n0.890531 0.179909 0.251870 O\n0.598867 0.837428 0.849691 O\n0.812899 0.072416 0.428465 O\n0.545758 0.751961 0.512248 O\n0.799586 0.504680 0.390131 O\n0.205680 0.569351 0.901885 O\n0.901133 0.837428 0.349691 O\n",
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{
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{
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"structure_string": "Ga2 Ir1 Rh1\n1.0\n0.000000 3.052004 3.052004\n3.052004 0.000000 3.052004\n3.052004 3.052004 0.000000\nGa Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-567472",
"created_at": "2022-09-04T14:48:08.654235Z",
"structure_string": "Cu12 P48 I12\n1.0\n13.957393 0.000000 0.000000\n0.000000 9.841236 0.000000\n0.000000 4.309782 12.443573\nCu P I\n12 48 12\ndirect\n0.040432 0.790791 0.848086 Cu\n0.107630 0.005744 0.076439 Cu\n0.317403 0.904401 0.938738 Cu\n0.763684 0.795083 0.709938 Cu\n0.540432 0.209209 0.151914 Cu\n0.817403 0.095599 0.061262 Cu\n0.213716 0.789022 0.512312 Cu\n0.489721 0.793583 0.642266 Cu\n0.989721 0.206417 0.357734 Cu\n0.607630 0.994256 0.923561 Cu\n0.263684 0.204917 0.290062 Cu\n0.713716 0.210978 0.487688 Cu\n0.118991 0.589323 0.558237 P\n0.393562 0.308374 0.511928 P\n0.060174 0.385858 0.902542 P\n0.197164 0.385437 0.652181 P\n0.730045 0.450469 0.662516 P\n0.798234 0.675884 0.031421 P\n0.344697 0.467047 0.590305 P\n0.135085 0.590726 0.898384 P\n0.994500 0.307741 0.174764 P\n0.522856 0.456303 0.859979 P\n0.912376 0.466729 0.923518 P\n0.171431 0.563944 0.068367 P\n0.494500 0.692259 0.825236 P\n0.281378 0.546402 0.850677 P\n0.363237 0.695277 0.922251 P\n0.719353 0.667008 0.881616 P\n0.473428 0.458633 0.369961 P\n0.807698 0.349619 0.553757 P\n0.219353 0.332992 0.118384 P\n0.230045 0.549531 0.337484 P\n0.091917 0.233464 0.070465 P\n0.863237 0.304723 0.077749 P\n0.037709 0.330038 0.467663 P\n0.560174 0.614142 0.097458 P\n0.844697 0.532953 0.409695 P\n0.591917 0.766536 0.929535 P\n0.412376 0.533271 0.076482 P\n0.167073 0.231403 0.560003 P\n0.973428 0.541367 0.630039 P\n0.455829 0.681026 0.379578 P\n0.581672 0.435920 0.598102 P\n0.307698 0.650381 0.446243 P\n0.947142 0.648745 0.981072 P\n0.022856 0.543697 0.140021 P\n0.618991 0.410677 0.441763 P\n0.955829 0.318974 0.620422 P\n0.671431 0.436056 0.931633 P\n0.635085 0.409274 0.101616 P\n0.537709 0.669962 0.532337 P\n0.447142 0.351255 0.018928 P\n0.260329 0.314348 0.417702 P\n0.298234 0.324116 0.968579 P\n0.760329 0.685652 0.582298 P\n0.081672 0.564080 0.401898 P\n0.781378 0.453598 0.149323 P\n0.667073 0.768597 0.439997 P\n0.893562 0.691626 0.488072 P\n0.697164 0.614563 0.347819 P\n0.941286 0.896783 0.675099 I\n0.814715 0.103896 0.369721 I\n0.281954 0.901768 0.137733 I\n0.138727 0.003014 0.871915 I\n0.441286 0.103217 0.324901 I\n0.638727 0.996986 0.128085 I\n0.441321 0.110647 0.846909 I\n0.941321 0.889353 0.153091 I\n0.314715 0.896104 0.630279 I\n0.626530 0.997391 0.633095 I\n0.781954 0.098232 0.862267 I\n0.126530 0.002609 0.366905 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cu",
"P",
"I"
],
"chemical_system": "Cu-I-P",
"density": 3.664701131638503,
"density_atomic": 0.042124372326539844,
"volume": 1709.2242809428749,
"volume_molar": 14.296096125344137,
"formula_full": "Cu12 P48 I12",
"formula_reduced": "CuP4I",
"formula_anonymous": "ABC4",
"energy": -338.14076836,
"energy_per_atom": -4.696399560555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.59276836,
"band_gap": 0.5692999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.540000Z",
"spacegroup": 4
}
]
}