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{
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"nsites": 80,
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"formula_full": "Mg16 Si16 O48",
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{
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"structure_string": "Rb1 Sr1 O3\n1.0\n4.852875 0.000000 0.000000\n0.000000 4.852875 0.000000\n0.000000 0.000000 4.852875\nRb Sr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "H3 Br1 O1\n1.0\n2.476209 3.486419 0.000000\n-2.476209 3.486419 0.000000\n0.000000 1.714341 4.084576\nH Br O\n3 1 1\ndirect\n0.685528 0.685528 0.352441 H\n0.357325 0.692058 0.680036 H\n0.692058 0.357325 0.680036 H\n0.983913 0.983913 0.988660 Br\n0.539758 0.539758 0.536286 O\n",
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{
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{
"id": "mp-754513",
"created_at": "2022-09-04T14:46:54.946516Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n2.759135 -4.725546 -0.000077\n5.805890 0.221869 0.158163\n-2.759216 1.556972 4.461558\nZr Mn O\n2 2 6\ndirect\n0.796186 0.611392 0.203742 Zr\n0.296090 0.111710 0.703857 Zr\n0.512189 0.463540 0.487835 Mn\n0.012365 0.962613 0.987435 Mn\n0.186206 0.308748 0.415155 O\n0.920368 0.308747 0.813916 O\n0.420311 0.808560 0.914979 O\n0.584984 0.308554 0.079655 O\n0.084747 0.808795 0.313934 O\n0.685953 0.808545 0.579493 O\n",
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"formula_full": "Zr2 Mn2 O6",
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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:46:36.552164Z",
"structure_string": "Pr3 Al1 C1\n1.0\n5.137283 0.000000 0.000000\n0.000000 5.137283 0.000000\n0.000000 0.000000 5.137283\nPr Al C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Pr",
"density": 5.654872105865764,
"density_atomic": 0.03687818448895807,
"volume": 135.58151165215526,
"volume_molar": 16.32981895245718,
"formula_full": "Pr3 Al1 C1",
"formula_reduced": "Pr3AlC",
"formula_anonymous": "ABC3",
"energy": -28.04960487,
"energy_per_atom": -5.609920974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.04960487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.455000Z",
"spacegroup": 221
},
{
"id": "mp-1194078",
"created_at": "2022-09-04T14:46:41.991698Z",
"structure_string": "Cs6 Ni6 F18\n1.0\n3.054584 -5.290694 0.000000\n3.054584 5.290694 0.000000\n0.000000 0.000000 14.715549\nCs Ni F\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.406034 Cs\n0.666667 0.333333 0.593966 Cs\n0.666667 0.333333 0.906034 Cs\n0.333333 0.666667 0.093966 Cs\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.653610 Ni\n0.666667 0.333333 0.346390 Ni\n0.666667 0.333333 0.153610 Ni\n0.333333 0.666667 0.846390 Ni\n0.524469 0.475531 0.250000 F\n0.524469 0.048937 0.250000 F\n0.951063 0.475531 0.250000 F\n0.475531 0.524469 0.750000 F\n0.475531 0.951063 0.750000 F\n0.048937 0.524469 0.750000 F\n0.834398 0.165602 0.420922 F\n0.834398 0.668795 0.420922 F\n0.331205 0.165602 0.420922 F\n0.165602 0.834398 0.579078 F\n0.165602 0.331205 0.579078 F\n0.668795 0.834398 0.579078 F\n0.165602 0.834398 0.920922 F\n0.165602 0.331205 0.920922 F\n0.668795 0.834398 0.920922 F\n0.834398 0.165602 0.079078 F\n0.834398 0.668795 0.079078 F\n0.331205 0.165602 0.079078 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Ni",
"F"
],
"chemical_system": "Cs-F-Ni",
"density": 5.207387742686004,
"density_atomic": 0.06307395639294262,
"volume": 475.63212640576825,
"volume_molar": 9.547745383978832,
"formula_full": "Cs6 Ni6 F18",
"formula_reduced": "CsNiF3",
"formula_anonymous": "ABC3",
"energy": -151.86751088,
"energy_per_atom": -5.062250362666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.30551088,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.661000Z",
"spacegroup": 194
}
]
}