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{
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{
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n10.083041 0.000000 0.000000\n0.000000 5.086080 0.000000\n0.000000 5.027524 6.785209\nLi Co Si O\n4 4 4 16\ndirect\n0.140487 0.793038 0.508405 Li\n0.640487 0.206962 0.991595 Li\n0.359513 0.793038 0.008405 Li\n0.859513 0.206962 0.491595 Li\n0.176391 0.301075 0.004473 Co\n0.676391 0.698925 0.495527 Co\n0.323609 0.301075 0.504473 Co\n0.823609 0.698925 0.995527 Co\n0.407181 0.029339 0.272099 Si\n0.907181 0.970661 0.227901 Si\n0.092819 0.029339 0.772099 Si\n0.592819 0.970661 0.727901 Si\n0.624228 0.659606 0.720818 O\n0.825024 0.289201 0.047208 O\n0.850232 0.870554 0.440399 O\n0.066338 0.037063 0.222531 O\n0.566338 0.962937 0.277469 O\n0.350232 0.129446 0.059601 O\n0.325024 0.710799 0.452792 O\n0.124228 0.340394 0.779182 O\n0.875772 0.659606 0.220818 O\n0.674976 0.289201 0.547208 O\n0.649768 0.870554 0.940399 O\n0.433662 0.037063 0.722531 O\n0.933662 0.962937 0.777469 O\n0.149768 0.129446 0.559601 O\n0.174976 0.710799 0.952792 O\n0.375772 0.340394 0.279182 O\n",
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{
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{
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"structure_string": "V4 Co4 As4\n1.0\n3.728762 0.000000 0.000000\n0.000000 6.010145 0.000000\n0.000000 0.000000 6.952545\nV Co As\n4 4 4\ndirect\n0.250000 0.527975 0.178757 V\n0.750000 0.472025 0.821243 V\n0.750000 0.972025 0.678757 V\n0.250000 0.027975 0.321243 V\n0.250000 0.641278 0.559665 Co\n0.750000 0.358722 0.440335 Co\n0.750000 0.858722 0.059665 Co\n0.250000 0.141278 0.940335 Co\n0.250000 0.758840 0.877833 As\n0.750000 0.241160 0.122167 As\n0.750000 0.741160 0.377833 As\n0.250000 0.258840 0.622167 As\n",
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{
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"structure_string": "Ba4 H8\n1.0\n4.174695 0.000000 0.000000\n0.000000 6.849297 0.000000\n0.000000 0.000000 7.882580\nBa H\n4 8\ndirect\n0.250000 0.760803 0.387562 Ba\n0.750000 0.239197 0.612438 Ba\n0.250000 0.260803 0.112438 Ba\n0.750000 0.739197 0.887562 Ba\n0.250000 0.528149 0.680514 H\n0.750000 0.471851 0.319486 H\n0.250000 0.028149 0.819486 H\n0.750000 0.971851 0.180514 H\n0.750000 0.355000 0.928381 H\n0.250000 0.645000 0.071619 H\n0.750000 0.855000 0.571619 H\n0.250000 0.145000 0.428381 H\n",
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{
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{
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"id": "mp-1028408",
"created_at": "2022-09-04T14:40:29.669816Z",
"structure_string": "Mg14 Ga1 Co1\n1.0\n6.259377 -0.000000 -0.000000\n-3.129688 5.420779 0.000000\n-0.000000 -0.000000 9.969284\nMg Ga Co\n14 1 1\ndirect\n0.163555 0.831777 0.125000 Mg\n0.168959 0.834479 0.625000 Mg\n0.668223 0.336445 0.125000 Mg\n0.665521 0.331041 0.625000 Mg\n0.668223 0.831777 0.125000 Mg\n0.665521 0.834479 0.625000 Mg\n0.325240 0.174760 0.365023 Mg\n0.325240 0.174760 0.884977 Mg\n0.325240 0.650482 0.365023 Mg\n0.325240 0.650482 0.884977 Mg\n0.849518 0.174760 0.365023 Mg\n0.849518 0.174760 0.884977 Mg\n0.833333 0.666667 0.375783 Mg\n0.833333 0.666667 0.874217 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Mg",
"density": 2.301954904701118,
"density_atomic": 0.04730022459614795,
"volume": 338.2647785842229,
"volume_molar": 12.731738192402647,
"formula_full": "Mg14 Ga1 Co1",
"formula_reduced": "Mg14GaCo",
"formula_anonymous": "ABC14",
"energy": -31.85609819,
"energy_per_atom": -1.991006136875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.85609819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0021812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.151000Z",
"spacegroup": 187
}
]
}