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{
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{
"id": "mp-20800",
"created_at": "2022-09-04T14:45:42.680345Z",
"structure_string": "Zr4 In8\n1.0\n-2.221176 2.221176 13.791690\n2.221176 -2.221176 13.791690\n2.221176 2.221176 -13.791690\nZr In\n4 8\ndirect\n0.827377 0.327377 0.500000 Zr\n0.077377 0.077377 0.000000 Zr\n0.922623 0.922623 0.000000 Zr\n0.672623 0.172623 0.500000 Zr\n0.000509 0.500509 0.500000 In\n0.250509 0.250509 0.000000 In\n0.749491 0.749491 0.000000 In\n0.499491 0.999491 0.500000 In\n0.162120 0.662120 0.500000 In\n0.412120 0.412120 0.000000 In\n0.587880 0.587880 0.000000 In\n0.337880 0.837880 0.500000 In\n",
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"spacegroup": 141
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{
"id": "mp-1094015",
"created_at": "2022-09-04T14:43:05.384656Z",
"structure_string": "Zr4 In8 O20\n1.0\n3.706228 0.000000 0.000000\n0.000000 7.502727 0.000000\n0.000000 0.000000 15.620891\nZr In O\n4 8 20\ndirect\n0.250000 0.111479 0.579379 Zr\n0.250000 0.611479 0.920621 Zr\n0.750000 0.888521 0.420621 Zr\n0.750000 0.388521 0.079379 Zr\n0.250000 0.094876 0.914349 In\n0.250000 0.594876 0.585651 In\n0.750000 0.905124 0.085651 In\n0.750000 0.405124 0.414349 In\n0.750000 0.321059 0.761075 In\n0.750000 0.821059 0.738925 In\n0.250000 0.678941 0.238925 In\n0.250000 0.178941 0.261075 In\n0.250000 0.248683 0.688929 O\n0.250000 0.748683 0.811071 O\n0.750000 0.751317 0.311071 O\n0.750000 0.251317 0.188929 O\n0.250000 0.356490 0.502645 O\n0.250000 0.856490 0.997355 O\n0.750000 0.643510 0.497355 O\n0.750000 0.143510 0.002645 O\n0.250000 0.359328 0.852022 O\n0.250000 0.859328 0.647978 O\n0.750000 0.640672 0.147978 O\n0.750000 0.140672 0.352022 O\n0.750000 0.056684 0.823780 O\n0.750000 0.556684 0.676220 O\n0.250000 0.943316 0.176220 O\n0.250000 0.443316 0.323780 O\n0.750000 0.067127 0.542173 O\n0.750000 0.567127 0.957827 O\n0.250000 0.932873 0.457827 O\n0.250000 0.432873 0.042173 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "In-O-Zr",
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"density_atomic": 0.07367037820550458,
"volume": 434.36725559811214,
"volume_molar": 8.17443985858353,
"formula_full": "Zr4 In8 O20",
"formula_reduced": "ZrIn2O5",
"formula_anonymous": "AB2C5",
"energy": -237.06575096,
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"energy_uncorrected": -223.32575096,
"band_gap": 1.5216999999999996,
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"updated_at": "2021-11-28T01:35:54.062000Z",
"spacegroup": 62
},
{
"id": "mp-1077297",
"created_at": "2022-09-04T14:48:07.617329Z",
"structure_string": "Zr4 Ir2\n1.0\n-3.271627 3.271627 2.889464\n3.271627 -3.271627 2.889464\n3.271627 3.271627 -2.889464\nZr Ir\n4 2\ndirect\n0.671607 0.171607 0.843214 Zr\n0.328393 0.828393 0.156786 Zr\n0.828393 0.671607 0.500000 Zr\n0.171607 0.328393 0.500000 Zr\n0.750000 0.750000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ir-Zr",
"density": 10.058132932088222,
"density_atomic": 0.048500520988690426,
"volume": 123.71001130893228,
"volume_molar": 12.4166516920597,
"formula_full": "Zr4 Ir2",
"formula_reduced": "Zr2Ir",
"formula_anonymous": "AB2",
"energy": -55.87750611,
"energy_per_atom": -9.312917685,
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"updated_at": "2021-11-28T01:38:28.203000Z",
"spacegroup": 140
},
{
"id": "mp-568992",
"created_at": "2022-09-04T14:42:51.243046Z",
"structure_string": "Zr4 Ir4\n1.0\n1.720109 -9.917572 0.000000\n1.720109 9.917572 0.000000\n0.000000 0.000000 4.380778\nZr Ir\n4 4\ndirect\n0.304835 0.695165 0.250000 Zr\n0.561073 0.438927 0.250000 Zr\n0.695165 0.304835 0.750000 Zr\n0.438927 0.561073 0.750000 Zr\n0.943195 0.056805 0.250000 Ir\n0.167970 0.832030 0.250000 Ir\n0.056805 0.943195 0.750000 Ir\n0.832030 0.167970 0.750000 Ir\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ir-Zr",
"density": 12.595899561828572,
"density_atomic": 0.053523858712301746,
"volume": 149.4660548112034,
"volume_molar": 11.251320261436778,
"formula_full": "Zr4 Ir4",
"formula_reduced": "ZrIr",
"formula_anonymous": "AB",
"energy": -76.43930323,
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"total_magnetization": 8.85e-05,
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"updated_at": "2021-11-28T01:35:48.616000Z",
"spacegroup": 63
},
{
"id": "mp-1215277",
"created_at": "2022-09-04T14:43:10.980114Z",
"structure_string": "Zr4 Mn4 Al4\n1.0\n-2.520524 -4.485758 0.000000\n-2.624286 4.545669 0.000000\n0.000000 0.000000 -8.454265\nZr Mn Al\n4 4 4\ndirect\n0.667998 0.334006 0.556838 Zr\n0.336603 0.668301 0.428899 Zr\n0.336603 0.668301 0.071101 Zr\n0.667998 0.334006 0.943162 Zr\n0.664445 0.832214 0.750000 Mn\n0.822979 0.650583 0.250000 Mn\n0.822983 0.172373 0.250000 Mn\n0.347767 0.173903 0.250000 Mn\n0.992326 0.996166 0.491094 Al\n0.992326 0.996166 0.008906 Al\n0.173984 0.343015 0.750000 Al\n0.173987 0.830966 0.750000 Al\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Zr",
"density": 5.8560128445209365,
"density_atomic": 0.06110373758186467,
"volume": 196.38733201750244,
"volume_molar": 9.855601307418787,
"formula_full": "Zr4 Mn4 Al4",
"formula_reduced": "ZrMnAl",
"formula_anonymous": "ABC",
"energy": -90.08454181,
"energy_per_atom": -7.507045150833334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:54.359000Z",
"spacegroup": 38
},
{
"id": "mp-1215296",
"created_at": "2022-09-04T14:47:23.472354Z",
"structure_string": "Zr4 Mn4 Cr4\n1.0\n2.510875 -4.377134 0.000000\n2.510875 4.377134 0.000000\n0.000000 0.000000 8.103221\nZr Mn Cr\n4 4 4\ndirect\n0.333508 0.666492 0.190462 Zr\n0.666923 0.333077 0.313982 Zr\n0.666923 0.333077 0.686018 Zr\n0.333508 0.666492 0.809538 Zr\n0.833015 0.166985 0.000000 Mn\n0.171318 0.340380 0.500000 Mn\n0.659620 0.828682 0.500000 Mn\n0.170219 0.829781 0.500000 Mn\n0.999226 0.000774 0.259540 Cr\n0.999226 0.000774 0.740460 Cr\n0.833593 0.665028 0.000000 Cr\n0.334972 0.166407 0.000000 Cr\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Cr"
],
"chemical_system": "Cr-Mn-Zr",
"density": 7.389556989710073,
"density_atomic": 0.0673718746632209,
"volume": 178.11586897330233,
"volume_molar": 8.938656954557862,
"formula_full": "Zr4 Mn4 Cr4",
"formula_reduced": "ZrMnCr",
"formula_anonymous": "ABC",
"energy": -110.70439314,
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"updated_at": "2021-11-28T01:38:09.328000Z",
"spacegroup": 38
},
{
"id": "mp-1215321",
"created_at": "2022-09-04T14:46:27.506545Z",
"structure_string": "Zr4 Mn4 Fe4\n1.0\n2.473143 -4.326735 0.000000\n2.473143 4.326735 0.000000\n0.000000 0.000000 8.058108\nZr Mn Fe\n4 4 4\ndirect\n0.333414 0.666586 0.315293 Zr\n0.666468 0.333532 0.188338 Zr\n0.666468 0.333532 0.811662 Zr\n0.333414 0.666586 0.684707 Zr\n0.663316 0.829453 0.000000 Mn\n0.170547 0.336684 0.000000 Mn\n0.999206 0.000794 0.254362 Mn\n0.999206 0.000794 0.745638 Mn\n0.830962 0.169038 0.500000 Fe\n0.340227 0.169848 0.500000 Fe\n0.830152 0.659773 0.500000 Fe\n0.168368 0.831632 0.000000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Fe"
],
"chemical_system": "Fe-Mn-Zr",
"density": 7.780419252743843,
"density_atomic": 0.06958387999987245,
"volume": 172.4537349745659,
"volume_molar": 8.65450555503809,
"formula_full": "Zr4 Mn4 Fe4",
"formula_reduced": "ZrMnFe",
"formula_anonymous": "ABC",
"energy": -107.01118677,
"energy_per_atom": -8.9175988975,
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"updated_at": "2021-11-28T01:37:38.435000Z",
"spacegroup": 38
},
{
"id": "mp-1215286",
"created_at": "2022-09-04T14:45:18.874089Z",
"structure_string": "Zr4 Mn4 Fe4\n1.0\n-2.495280 -4.296018 0.000000\n-4.969048 -0.012416 0.000000\n0.000000 0.000000 -8.164464\nZr Mn Fe\n4 4 4\ndirect\n0.333226 0.333149 0.563993 Zr\n0.666416 0.666392 0.437227 Zr\n0.666416 0.666392 0.062773 Zr\n0.333226 0.333149 0.936007 Zr\n0.833936 0.833902 0.750000 Mn\n0.169383 0.661381 0.250000 Mn\n0.661304 0.169427 0.250000 Mn\n0.169268 0.169262 0.250000 Mn\n0.000076 0.000160 0.495820 Fe\n0.000076 0.000160 0.004180 Fe\n0.833765 0.332887 0.750000 Fe\n0.332908 0.833740 0.750000 Fe\n",
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"chemical_system": "Fe-Mn-Zr",
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"volume": 174.034843396941,
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"formula_full": "Zr4 Mn4 Fe4",
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"formula_anonymous": "ABC",
"energy": -107.36034185,
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"updated_at": "2021-11-28T01:36:58.433000Z",
"spacegroup": 38
},
{
"id": "mp-1216045",
"created_at": "2022-09-04T14:39:14.729185Z",
"structure_string": "Zr4 Mn4 Ga4\n1.0\n2.569793 -4.394457 0.000000\n2.569793 4.394457 0.000000\n0.000000 0.000000 8.460991\nZr Mn Ga\n4 4 4\ndirect\n0.334587 0.665413 0.192175 Zr\n0.670411 0.329589 0.323783 Zr\n0.670411 0.329589 0.676217 Zr\n0.334587 0.665413 0.807825 Zr\n0.835264 0.164736 0.000000 Mn\n0.185108 0.375070 0.500000 Mn\n0.624930 0.814892 0.500000 Mn\n0.175312 0.824688 0.500000 Mn\n0.994551 0.005449 0.267334 Ga\n0.994551 0.005449 0.732666 Ga\n0.832989 0.654158 0.000000 Ga\n0.345842 0.167011 0.000000 Ga\n",
"nsites": 12,
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"elements": [
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"Ga"
],
"chemical_system": "Ga-Mn-Zr",
"density": 7.503727558685975,
"density_atomic": 0.06279523011709442,
"volume": 191.09731706729266,
"volume_molar": 9.590124518646556,
"formula_full": "Zr4 Mn4 Ga4",
"formula_reduced": "ZrMnGa",
"formula_anonymous": "ABC",
"energy": -87.23961086,
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"updated_at": "2021-11-28T01:34:42.940000Z",
"spacegroup": 38
},
{
"id": "mp-20059",
"created_at": "2022-09-04T14:40:20.845354Z",
"structure_string": "Zr4 Mn4 Ge4\n1.0\n3.799786 0.000000 0.000000\n0.000000 6.743137 0.000000\n0.000000 0.000000 7.839903\nZr Mn Ge\n4 4 4\ndirect\n0.250000 0.533069 0.678969 Zr\n0.250000 0.033069 0.821031 Zr\n0.750000 0.966931 0.178969 Zr\n0.750000 0.466931 0.321031 Zr\n0.750000 0.866275 0.561781 Mn\n0.250000 0.133725 0.438219 Mn\n0.750000 0.366275 0.938219 Mn\n0.250000 0.633725 0.061781 Mn\n0.750000 0.737992 0.875819 Ge\n0.250000 0.762008 0.375819 Ge\n0.250000 0.262008 0.124181 Ge\n0.750000 0.237992 0.624181 Ge\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ge-Mn-Zr",
"density": 7.234835394317547,
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"volume": 200.87773875814273,
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"formula_full": "Zr4 Mn4 Ge4",
"formula_reduced": "ZrMnGe",
"formula_anonymous": "ABC",
"energy": -96.18132561,
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"updated_at": "2021-11-28T01:34:54.213000Z",
"spacegroup": 62
},
{
"id": "mp-1247538",
"created_at": "2022-09-04T14:45:22.921584Z",
"structure_string": "Zr4 Mn4 N8\n1.0\n6.383050 0.000000 0.000000\n0.000000 7.390480 0.000000\n0.000000 0.000000 4.441506\nZr Mn N\n4 4 8\ndirect\n0.594869 0.370302 0.935534 Zr\n0.405131 0.629698 0.435534 Zr\n0.905131 0.870302 0.435534 Zr\n0.094869 0.129698 0.935534 Zr\n0.578225 0.873032 0.935808 Mn\n0.421775 0.126968 0.435808 Mn\n0.921775 0.373032 0.435808 Mn\n0.078225 0.626968 0.935808 Mn\n0.582457 0.378251 0.435605 N\n0.417543 0.621749 0.935605 N\n0.917543 0.878251 0.935605 N\n0.082457 0.121749 0.435605 N\n0.571818 0.878853 0.434052 N\n0.428182 0.121147 0.934052 N\n0.928182 0.378853 0.934052 N\n0.071818 0.621147 0.434052 N\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mn-N-Zr",
"density": 5.521599110907156,
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"volume": 209.52273068402621,
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"formula_full": "Zr4 Mn4 N8",
"formula_reduced": "ZrMnN2",
"formula_anonymous": "ABC2",
"energy": -154.60137887000002,
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"updated_at": "2021-11-28T01:37:03.402000Z",
"spacegroup": 62
},
{
"id": "mp-1215315",
"created_at": "2022-09-04T14:48:24.080553Z",
"structure_string": "Zr4 Mn4 Ni4\n1.0\n2.433147 -4.372490 0.000000\n2.433147 4.372490 0.000000\n0.000000 0.000000 8.054999\nZr Mn Ni\n4 4 4\ndirect\n0.335112 0.664888 0.188053 Zr\n0.664142 0.335858 0.310532 Zr\n0.664142 0.335858 0.689468 Zr\n0.335112 0.664888 0.811947 Zr\n0.004481 0.995519 0.244447 Mn\n0.004481 0.995519 0.755553 Mn\n0.827767 0.666584 0.000000 Mn\n0.333416 0.172233 0.000000 Mn\n0.828523 0.171477 0.000000 Ni\n0.167626 0.331884 0.500000 Ni\n0.668116 0.832374 0.500000 Ni\n0.165652 0.834348 0.500000 Ni\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mn-Ni-Zr",
"density": 7.938965988349907,
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"volume": 171.39283374052147,
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"formula_full": "Zr4 Mn4 Ni4",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy": -97.31647838,
"energy_per_atom": -8.109706531666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.31647838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4917325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.634000Z",
"spacegroup": 38
}
]
}