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{
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{
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{
"id": "mp-1196264",
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"structure_string": "Zr8 Mn16 P12\n1.0\n6.317636 -10.942466 0.000000\n6.317636 10.942466 0.000000\n0.000000 0.000000 3.584993\nZr Mn P\n8 16 12\ndirect\n0.000000 0.171650 0.500000 Zr\n0.828350 0.828350 0.500000 Zr\n0.171650 0.000000 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.000000 0.544410 0.000000 Zr\n0.455590 0.455590 0.000000 Zr\n0.544410 0.000000 0.000000 Zr\n0.000000 0.716191 0.500000 Mn\n0.283809 0.283809 0.500000 Mn\n0.716191 0.000000 0.500000 Mn\n0.801613 0.174279 0.000000 Mn\n0.825721 0.627334 0.000000 Mn\n0.372666 0.198387 0.000000 Mn\n0.174279 0.801613 0.000000 Mn\n0.627334 0.825721 0.000000 Mn\n0.198387 0.372666 0.000000 Mn\n0.874504 0.342642 0.500000 Mn\n0.657358 0.531861 0.500000 Mn\n0.468139 0.125496 0.500000 Mn\n0.342642 0.874504 0.500000 Mn\n0.531861 0.657358 0.500000 Mn\n0.125496 0.468139 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.825967 0.000000 P\n0.174033 0.174033 0.000000 P\n0.825967 0.000000 0.000000 P\n0.679397 0.170463 0.500000 P\n0.829537 0.508934 0.500000 P\n0.491066 0.320603 0.500000 P\n0.170463 0.679397 0.500000 P\n0.508934 0.829537 0.500000 P\n0.320603 0.491066 0.500000 P\n0.000000 0.336594 0.000000 P\n0.663406 0.663406 0.000000 P\n0.336594 0.000000 0.000000 P\n",
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"formula_full": "Zr8 Mn16 P12",
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"spacegroup": 189
},
{
"id": "mp-1216500",
"created_at": "2022-09-04T14:44:11.491287Z",
"structure_string": "Zr2 Mn12 Ga1 Sn11\n1.0\n-2.680279 -4.656039 0.000000\n-5.374460 0.008025 0.000000\n0.000000 0.000000 -17.858234\nZr Mn Ga Sn\n2 12 1 11\ndirect\n0.999829 0.000189 0.250000 Zr\n0.999898 0.000055 0.750000 Zr\n0.503944 0.992074 0.129760 Mn\n0.499882 0.000008 0.625491 Mn\n0.992030 0.503823 0.129756 Mn\n0.000019 0.500071 0.625474 Mn\n0.504010 0.503831 0.129768 Mn\n0.499900 0.500226 0.625489 Mn\n0.503944 0.992074 0.370240 Mn\n0.499882 0.000008 0.874509 Mn\n0.992030 0.503823 0.370244 Mn\n0.000019 0.500071 0.874526 Mn\n0.504010 0.503831 0.370232 Mn\n0.499900 0.500226 0.874511 Mn\n0.666503 0.666392 0.250000 Ga\n0.000089 0.999931 0.086314 Sn\n0.000190 0.999843 0.584783 Sn\n0.000089 0.999931 0.413686 Sn\n0.000190 0.999843 0.915217 Sn\n0.666449 0.666693 0.001455 Sn\n0.666449 0.666693 0.498545 Sn\n0.333475 0.333340 0.002948 Sn\n0.333475 0.333340 0.497052 Sn\n0.666244 0.667059 0.750000 Sn\n0.333419 0.333662 0.250000 Sn\n0.333735 0.332964 0.750000 Sn\n",
"nsites": 26,
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"volume": 447.2631243767331,
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"formula_full": "Zr2 Mn12 Ga1 Sn11",
"formula_reduced": "Zr2Mn12GaSn11",
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"energy": -177.09480884,
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"spacegroup": 187
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{
"id": "mp-1096183",
"created_at": "2022-09-04T14:43:40.710720Z",
"structure_string": "Zr2 Ir1 Rh1\n1.0\n-4.730370 5.464404 7.722857\n4.730370 -5.464404 7.722857\n4.730370 5.464404 -7.722857\nZr Ir Rh\n2 1 1\ndirect\n0.000000 0.249629 0.249629 Zr\n0.000000 0.750371 0.750371 Zr\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Zr2 Ir1 Rh1",
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{
"id": "mp-1096630",
"created_at": "2022-09-04T14:45:11.836194Z",
"structure_string": "Zr2 Ir1 Pd1\n1.0\n-4.920524 5.624477 7.929049\n4.920524 -5.624477 7.929049\n4.920524 5.624477 -7.929049\nZr Ir Pd\n2 1 1\ndirect\n0.000000 0.260565 0.260565 Zr\n0.000000 0.739435 0.739435 Zr\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-1097588",
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"structure_string": "Zr2 Ir1 Au1\n1.0\n-5.148146 5.751564 8.057513\n5.148146 -5.751564 8.057513\n5.148146 5.751564 -8.057513\nZr Ir Au\n2 1 1\ndirect\n0.000000 0.226420 0.226420 Zr\n0.000000 0.773580 0.773580 Zr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Zr16 Ir8\n1.0\n0.000000 6.274506 6.274506\n6.274506 0.000000 6.274506\n6.274506 6.274506 0.000000\nZr Ir\n16 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.812815 0.812815 0.187185 Zr\n0.187185 0.187185 0.812815 Zr\n0.812815 0.187185 0.812815 Zr\n0.187185 0.812815 0.187185 Zr\n0.187185 0.812815 0.812815 Zr\n0.812815 0.187185 0.187185 Zr\n0.437185 0.437185 0.062815 Zr\n0.062815 0.062815 0.437185 Zr\n0.437185 0.062815 0.437185 Zr\n0.062815 0.437185 0.062815 Zr\n0.062815 0.437185 0.437185 Zr\n0.437185 0.062815 0.062815 Zr\n0.793460 0.402180 0.402180 Ir\n0.402180 0.793460 0.402180 Ir\n0.402180 0.402180 0.793460 Ir\n0.402180 0.402180 0.402180 Ir\n0.456540 0.847820 0.847820 Ir\n0.847820 0.456540 0.847820 Ir\n0.847820 0.847820 0.456540 Ir\n0.847820 0.847820 0.847820 Ir\n",
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{
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{
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{
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"structure_string": "Zr8 In4 Pd8\n1.0\n8.019356 0.000000 0.000000\n0.000000 8.019356 0.000000\n0.000000 0.000000 7.250660\nZr In Pd\n8 4 8\ndirect\n0.657422 0.657422 0.500000 Zr\n0.814480 0.185520 0.500000 Zr\n0.685520 0.685520 0.000000 Zr\n0.842578 0.157422 0.000000 Zr\n0.185520 0.814480 0.500000 Zr\n0.314480 0.314480 0.000000 Zr\n0.157422 0.842578 0.000000 Zr\n0.342578 0.342578 0.500000 Zr\n0.000000 0.500000 0.250000 In\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.628016 0.371984 0.220535 Pd\n0.371984 0.628016 0.779465 Pd\n0.871984 0.871984 0.720535 Pd\n0.628016 0.371984 0.779465 Pd\n0.371984 0.628016 0.220535 Pd\n0.128016 0.128016 0.279465 Pd\n0.871984 0.871984 0.279465 Pd\n0.128016 0.128016 0.720535 Pd\n",
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{
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"structure_string": "Zr8 In4 Ni8\n1.0\n7.238733 0.000000 0.000000\n0.000000 7.238733 0.000000\n0.000000 0.000000 6.670605\nZr In Ni\n8 4 8\ndirect\n0.661284 0.338716 0.000000 Zr\n0.338716 0.661284 0.000000 Zr\n0.838716 0.838716 0.500000 Zr\n0.161284 0.161284 0.500000 Zr\n0.176920 0.176920 0.000000 Zr\n0.823080 0.823080 0.000000 Zr\n0.323080 0.676920 0.500000 Zr\n0.676920 0.323080 0.500000 Zr\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.500000 0.000000 0.750000 In\n0.375218 0.375218 0.269577 Ni\n0.624782 0.624782 0.269577 Ni\n0.124782 0.875218 0.230423 Ni\n0.875218 0.124782 0.230423 Ni\n0.624782 0.624782 0.730423 Ni\n0.375218 0.375218 0.730423 Ni\n0.124782 0.875218 0.769577 Ni\n0.875218 0.124782 0.769577 Ni\n",
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"formula_reduced": "Zr2InNi2",
"formula_anonymous": "AB2C2",
"energy": -135.65342093,
"energy_per_atom": -6.782671046500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.65342093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.679000Z",
"spacegroup": 136
}
]
}