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{
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{
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"structure_string": "Nd6 Te8\n1.0\n-4.772627 4.772627 4.772627\n4.772627 -4.772627 4.772627\n4.772627 4.772627 -4.772627\nNd Te\n6 8\ndirect\n0.875000 0.250000 0.125000 Nd\n0.125000 0.875000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.250000 0.125000 0.875000 Nd\n0.750000 0.375000 0.625000 Nd\n0.625000 0.750000 0.375000 Nd\n0.500000 0.000000 0.650025 Te\n0.150025 0.500000 0.000000 Te\n0.349975 0.349975 0.349975 Te\n0.000000 0.150025 0.500000 Te\n0.849975 0.849975 0.849975 Te\n0.000000 0.650025 0.500000 Te\n0.500000 0.000000 0.150025 Te\n0.650025 0.500000 0.000000 Te\n",
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{
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{
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{
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"created_at": "2022-09-04T14:41:16.372792Z",
"structure_string": "Cr12 N24\n1.0\n9.904011 0.000000 0.000000\n0.000000 9.904011 0.000000\n0.000000 0.000000 9.928002\nCr N\n12 24\ndirect\n0.810465 0.189535 0.750000 Cr\n0.189535 0.810465 0.250000 Cr\n0.689535 0.689535 0.500000 Cr\n0.310465 0.310465 0.000000 Cr\n0.866141 0.493227 0.649900 Cr\n0.133859 0.506773 0.149900 Cr\n0.993227 0.633859 0.399900 Cr\n0.006773 0.366141 0.899900 Cr\n0.506773 0.133859 0.850100 Cr\n0.493227 0.866141 0.350100 Cr\n0.633859 0.993227 0.600100 Cr\n0.366141 0.006773 0.100100 Cr\n0.006590 0.560692 0.550212 N\n0.993410 0.439308 0.050212 N\n0.060692 0.493410 0.300212 N\n0.939308 0.506590 0.800212 N\n0.439308 0.993410 0.949788 N\n0.560692 0.006590 0.449788 N\n0.493410 0.060692 0.699788 N\n0.506590 0.939308 0.199788 N\n0.701892 0.564970 0.617995 N\n0.298108 0.435030 0.117995 N\n0.064970 0.798108 0.367995 N\n0.935030 0.201892 0.867995 N\n0.435030 0.298108 0.882005 N\n0.564970 0.701892 0.382005 N\n0.798108 0.064970 0.632005 N\n0.201892 0.935030 0.132005 N\n0.821437 0.328252 0.635461 N\n0.178563 0.671748 0.135461 N\n0.828252 0.678563 0.385461 N\n0.171748 0.321437 0.885461 N\n0.671748 0.178563 0.864539 N\n0.328252 0.821437 0.364539 N\n0.678563 0.828252 0.614539 N\n0.321437 0.171748 0.114539 N\n",
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{
"id": "mp-560809",
"created_at": "2022-09-04T14:41:16.571604Z",
"structure_string": "Si24 O48\n1.0\n7.354637 -10.399680 0.000000\n7.354637 10.399680 0.000000\n0.000000 0.000000 8.643869\nSi O\n24 48\ndirect\n0.620428 0.760201 0.063536 Si\n0.239799 0.379572 0.436464 Si\n0.617995 0.994800 0.936877 Si\n0.005200 0.382005 0.936877 Si\n0.760201 0.620428 0.936464 Si\n0.382005 0.005200 0.063123 Si\n0.379572 0.239799 0.563536 Si\n0.994800 0.617995 0.063123 Si\n0.622818 0.377182 0.436649 Si\n0.772236 0.227764 0.437427 Si\n0.377182 0.622818 0.563351 Si\n0.227764 0.772236 0.562573 Si\n0.617995 0.994800 0.563123 Si\n0.994800 0.617995 0.436877 Si\n0.377182 0.622818 0.936649 Si\n0.239799 0.379572 0.063536 Si\n0.227764 0.772236 0.937427 Si\n0.005200 0.382005 0.563123 Si\n0.382005 0.005200 0.436877 Si\n0.760201 0.620428 0.563536 Si\n0.622818 0.377182 0.063351 Si\n0.772236 0.227764 0.062573 Si\n0.379572 0.239799 0.936464 Si\n0.620428 0.760201 0.436464 Si\n0.885527 0.639970 0.996162 O\n0.502922 0.675206 0.000570 O\n0.697373 0.302627 0.005667 O\n0.497078 0.324794 0.500570 O\n0.897076 0.280714 0.505678 O\n0.000000 0.500000 0.500000 O\n0.885527 0.639970 0.503838 O\n0.719286 0.102924 0.505678 O\n0.697373 0.302627 0.494333 O\n0.897076 0.280714 0.994322 O\n0.619229 0.757805 0.250000 O\n0.719286 0.102924 0.994322 O\n0.721843 0.721843 0.000000 O\n0.360030 0.114473 0.503838 O\n0.278157 0.278157 0.000000 O\n0.497078 0.324794 0.999430 O\n0.989588 0.614381 0.250000 O\n0.385619 0.010412 0.250000 O\n0.278157 0.278157 0.500000 O\n0.302627 0.697373 0.994333 O\n0.775900 0.224100 0.250000 O\n0.102924 0.719286 0.494322 O\n0.639970 0.885527 0.003838 O\n0.502922 0.675206 0.499430 O\n0.380771 0.242195 0.750000 O\n0.379311 0.620689 0.750000 O\n0.102924 0.719286 0.005678 O\n0.757805 0.619229 0.750000 O\n0.302627 0.697373 0.505667 O\n0.010412 0.385619 0.750000 O\n0.614381 0.989588 0.750000 O\n0.114473 0.360030 0.496162 O\n0.324794 0.497078 0.000570 O\n0.224100 0.775900 0.750000 O\n0.500000 0.000000 0.500000 O\n0.620689 0.379311 0.250000 O\n0.721843 0.721843 0.500000 O\n0.675206 0.502922 0.500570 O\n0.000000 0.500000 0.000000 O\n0.242195 0.380771 0.250000 O\n0.280714 0.897076 0.005678 O\n0.675206 0.502922 0.999430 O\n0.114473 0.360030 0.003838 O\n0.639970 0.885527 0.496162 O\n0.324794 0.497078 0.499430 O\n0.360030 0.114473 0.996162 O\n0.280714 0.897076 0.494322 O\n0.500000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:41:08.086998Z",
"structure_string": "V8 F40\n1.0\n7.805847 0.000000 0.000000\n0.000000 9.306406 0.000000\n0.000000 8.478025 10.619370\nV F\n8 40\ndirect\n0.206955 0.202438 0.817169 V\n0.224548 0.782199 0.336978 V\n0.724548 0.217801 0.163022 V\n0.706955 0.797562 0.682831 V\n0.293045 0.202438 0.317169 V\n0.275452 0.782199 0.836978 V\n0.775452 0.217801 0.663022 V\n0.793045 0.797562 0.182831 V\n0.237710 0.379773 0.653567 F\n0.776786 0.436289 0.621717 F\n0.404324 0.241042 0.856244 F\n0.827482 0.010775 0.032332 F\n0.016764 0.844286 0.234252 F\n0.330169 0.898566 0.190730 F\n0.083727 0.330253 0.844816 F\n0.410744 0.748747 0.419908 F\n0.080869 0.736592 0.453770 F\n0.704840 0.955301 0.221504 F\n0.583727 0.669747 0.655184 F\n0.204840 0.044699 0.278496 F\n0.580869 0.263408 0.046230 F\n0.910744 0.251253 0.080092 F\n0.904324 0.758958 0.643756 F\n0.276786 0.563711 0.878283 F\n0.737710 0.620227 0.846433 F\n0.830169 0.101434 0.309270 F\n0.516764 0.155714 0.265748 F\n0.327482 0.989225 0.467668 F\n0.672518 0.010775 0.532332 F\n0.483236 0.844286 0.734252 F\n0.169831 0.898566 0.690730 F\n0.262290 0.379773 0.153567 F\n0.723214 0.436289 0.121717 F\n0.095676 0.241042 0.356244 F\n0.089256 0.748747 0.919908 F\n0.419131 0.736592 0.953770 F\n0.795160 0.955301 0.721504 F\n0.416273 0.330253 0.344816 F\n0.295160 0.044699 0.778496 F\n0.919131 0.263408 0.546230 F\n0.589256 0.251253 0.580092 F\n0.916273 0.669747 0.155184 F\n0.669831 0.101434 0.809270 F\n0.983236 0.155714 0.765748 F\n0.172518 0.989225 0.967668 F\n0.595676 0.758958 0.143756 F\n0.223214 0.563711 0.378283 F\n0.762290 0.620227 0.346433 F\n",
"nsites": 48,
"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 2.5130049739914235,
"density_atomic": 0.062221496900765554,
"volume": 771.4375640392127,
"volume_molar": 9.678553329574276,
"formula_full": "V8 F40",
"formula_reduced": "VF5",
"formula_anonymous": "AB5",
"energy": -283.51831469,
"energy_per_atom": -5.906631556041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.43831469,
"band_gap": 2.8251,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.783000Z",
"spacegroup": 14
}
]
}