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{
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"formula_full": "Nd1 Eu2 Sb1 O6",
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{
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"structure_string": "Cu2 W2 O8\n1.0\n4.733088 0.000000 0.000000\n0.293494 4.969397 0.000000\n0.696033 0.262067 5.879169\nCu W O\n2 2 8\ndirect\n0.501426 0.253038 0.339262 Cu\n0.498574 0.746962 0.660738 Cu\n0.991871 0.253145 0.829640 W\n0.008129 0.746855 0.170360 W\n0.749185 0.427292 0.646625 O\n0.250815 0.572708 0.353375 O\n0.783718 0.430487 0.119495 O\n0.216282 0.569513 0.880505 O\n0.270155 0.092228 0.616298 O\n0.729845 0.907772 0.383702 O\n0.215565 0.056424 0.090059 O\n0.784435 0.943576 0.909941 O\n",
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{
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.115958 0.000000 0.000000\n2.444495 7.326176 0.000000\n0.878931 0.719512 7.650804\nLi Mn Co O\n9 2 5 16\ndirect\n0.511325 0.804485 0.061492 Li\n0.500621 0.444382 0.184023 Li\n0.507729 0.679700 0.447395 Li\n0.492271 0.320300 0.552605 Li\n0.499379 0.555618 0.815977 Li\n0.488675 0.195515 0.938508 Li\n0.487312 0.069174 0.311450 Li\n0.512688 0.930826 0.688550 Li\n0.000000 0.500000 0.000000 Li\n0.013452 0.867951 0.876406 Mn\n0.986548 0.132049 0.123594 Mn\n0.998422 0.740736 0.246769 Co\n0.995270 0.377131 0.371042 Co\n0.000000 0.000000 0.500000 Co\n0.004730 0.622869 0.628958 Co\n0.001578 0.259264 0.753231 Co\n0.221804 0.033512 0.917565 O\n0.236317 0.675158 0.025269 O\n0.204335 0.923315 0.280978 O\n0.232980 0.538927 0.407633 O\n0.245296 0.779999 0.673362 O\n0.236811 0.396420 0.770657 O\n0.213734 0.276304 0.161356 O\n0.215027 0.156896 0.524470 O\n0.763189 0.603580 0.229343 O\n0.754704 0.220001 0.326638 O\n0.767020 0.461073 0.592367 O\n0.795665 0.076685 0.719022 O\n0.763683 0.324842 0.974731 O\n0.778196 0.966488 0.082435 O\n0.784973 0.843104 0.475530 O\n0.786266 0.723696 0.838644 O\n",
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{
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"structure_string": "V1 Se2\n1.0\n1.676903 -2.904481 0.000000\n1.676903 2.904481 0.000000\n0.000000 0.000000 7.000427\nV Se\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.774935 Se\n0.333333 0.666667 0.225065 Se\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.15064572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7305515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.883000Z",
"spacegroup": 164
},
{
"id": "mp-1214786",
"created_at": "2022-09-04T14:48:30.990563Z",
"structure_string": "As4 Ru4 S4\n1.0\n5.950923 0.000000 0.000000\n0.000000 5.964659 0.000000\n0.000000 2.173931 5.600368\nAs Ru S\n4 4 4\ndirect\n0.873658 0.649031 0.628571 As\n0.126342 0.350969 0.371429 As\n0.373658 0.350969 0.871429 As\n0.626342 0.649031 0.128571 As\n0.494574 0.784326 0.703745 Ru\n0.505426 0.215674 0.296255 Ru\n0.994574 0.215674 0.796255 Ru\n0.005426 0.784326 0.203745 Ru\n0.127658 0.842849 0.815824 S\n0.872342 0.157151 0.184176 S\n0.627658 0.157151 0.684176 S\n0.372342 0.842849 0.315824 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"Ru",
"S"
],
"chemical_system": "As-Ru-S",
"density": 6.951908854591133,
"density_atomic": 0.06036632390537857,
"volume": 198.78633025276554,
"volume_molar": 9.975993849550004,
"formula_full": "As4 Ru4 S4",
"formula_reduced": "AsRuS",
"formula_anonymous": "ABC",
"energy": -80.31820804,
"energy_per_atom": -6.693184003333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.30620804,
"band_gap": 0.9146,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.981000Z",
"spacegroup": 14
}
]
}