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{
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{
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{
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{
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{
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"structure_string": "Mg4 V8 O24\n1.0\n0.000000 0.000000 -4.898719\n0.000000 -5.610922 0.000000\n-13.731525 0.000000 0.000000\nMg V O\n4 8 24\ndirect\n0.250000 0.176774 0.000000 Mg\n0.750000 0.323226 0.500000 Mg\n0.750000 0.823226 0.000000 Mg\n0.250000 0.676774 0.500000 Mg\n0.740434 0.322380 0.836736 V\n0.240434 0.177620 0.663264 V\n0.259566 0.177620 0.336736 V\n0.759566 0.322380 0.163264 V\n0.259566 0.677620 0.163264 V\n0.759566 0.822380 0.336736 V\n0.740434 0.822380 0.663264 V\n0.240434 0.677620 0.836736 V\n0.048187 0.398135 0.901503 O\n0.548187 0.101865 0.598497 O\n0.951813 0.101865 0.401503 O\n0.451813 0.398135 0.098497 O\n0.951813 0.601865 0.098497 O\n0.451813 0.898135 0.401503 O\n0.048187 0.898135 0.598497 O\n0.548187 0.601865 0.901503 O\n0.600177 0.124789 0.917103 O\n0.100177 0.375211 0.582897 O\n0.399823 0.375211 0.417103 O\n0.899823 0.124789 0.082897 O\n0.399823 0.875211 0.082897 O\n0.899823 0.624789 0.417103 O\n0.600177 0.624789 0.582897 O\n0.100177 0.875211 0.917103 O\n0.898022 0.135604 0.745061 O\n0.398022 0.364396 0.754939 O\n0.101978 0.364396 0.245061 O\n0.601978 0.135604 0.254939 O\n0.101978 0.864396 0.254939 O\n0.601978 0.635604 0.245061 O\n0.898022 0.635604 0.754939 O\n0.398022 0.864396 0.745061 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.9100932990966664,
"density_atomic": 0.09538211960888013,
"volume": 377.4292304220128,
"volume_molar": 6.313699868166208,
"formula_full": "Mg4 V8 O24",
"formula_reduced": "MgV2O6",
"formula_anonymous": "AB2C6",
"energy": -288.42499642000007,
"energy_per_atom": -8.011805456111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.33699642,
"band_gap": 2.1572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.440000Z",
"spacegroup": 60
},
{
"id": "mp-1074061",
"created_at": "2022-09-04T14:45:41.035984Z",
"structure_string": "Mg18 Si10\n1.0\n7.133619 0.000000 0.000000\n-3.488978 6.238119 0.000000\n-0.023833 -0.929429 12.461288\nMg Si\n18 10\ndirect\n0.567243 0.439201 0.352182 Mg\n0.890938 0.229297 0.353734 Mg\n0.107460 0.760110 0.355921 Mg\n0.540331 0.094316 0.515842 Mg\n0.790147 0.811483 0.183360 Mg\n0.786577 0.835454 0.511957 Mg\n0.823173 0.800587 0.859607 Mg\n0.569854 0.414638 0.023754 Mg\n0.198402 0.328005 0.877399 Mg\n0.153455 0.916212 0.658502 Mg\n0.411977 0.008318 0.877560 Mg\n0.814977 0.155222 0.019772 Mg\n0.943909 0.246667 0.659304 Mg\n0.067104 0.658615 0.010131 Mg\n0.534870 0.449472 0.676724 Mg\n0.248978 0.488477 0.178950 Mg\n0.289390 0.590740 0.525111 Mg\n0.464986 0.020710 0.181668 Mg\n0.148860 0.074258 0.040997 Si\n0.571465 0.863240 0.691357 Si\n0.206446 0.174960 0.496877 Si\n0.178712 0.125385 0.268796 Si\n0.786097 0.386278 0.843820 Si\n0.519502 0.809180 0.349460 Si\n0.484569 0.741383 0.016232 Si\n0.837413 0.440945 0.185874 Si\n0.871043 0.507908 0.518337 Si\n0.191985 0.629103 0.767019 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.151075588755215,
"density_atomic": 0.050493041587272414,
"volume": 554.5318546834749,
"volume_molar": 11.926674588599111,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -83.13292526000001,
"energy_per_atom": -2.969033045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.84292526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.207000Z",
"spacegroup": 1
}
]
}