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{
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{
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{
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"structure_string": "Zn22 Ir4\n1.0\n-4.579810 4.579810 4.579810\n4.579810 -4.579810 4.579810\n4.579810 4.579810 -4.579810\nZn Ir\n22 4\ndirect\n0.736009 0.385713 0.736009 Zn\n0.614287 0.350295 0.350295 Zn\n0.350295 0.350295 0.614287 Zn\n0.649705 0.263991 0.000000 Zn\n0.209872 0.209872 0.209872 Zn\n0.000000 0.000000 0.790128 Zn\n0.790128 0.000000 0.000000 Zn\n0.000000 0.790128 0.000000 Zn\n0.356961 0.356961 0.000000 Zn\n0.000000 0.643039 0.643039 Zn\n0.000000 0.356961 0.356961 Zn\n0.356961 0.000000 0.356961 Zn\n0.643039 0.000000 0.643039 Zn\n0.643039 0.643039 0.000000 Zn\n0.350295 0.614287 0.350295 Zn\n0.263991 0.000000 0.649705 Zn\n0.649705 0.000000 0.263991 Zn\n0.263991 0.649705 0.000000 Zn\n0.736009 0.736009 0.385713 Zn\n0.385713 0.736009 0.736009 Zn\n0.000000 0.649705 0.263991 Zn\n0.000000 0.263991 0.649705 Zn\n0.000000 0.346457 0.000000 Ir\n0.346457 0.000000 0.000000 Ir\n0.000000 0.000000 0.346457 Ir\n0.653543 0.653543 0.653543 Ir\n",
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{
"id": "mp-1206819",
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"structure_string": "Zn1 Ir1\n1.0\n1.406065 -2.435377 0.000000\n1.406065 2.435377 0.000000\n0.000000 0.000000 4.180885\nZn Ir\n1 1\ndirect\n0.666667 0.333333 0.500000 Zn\n0.000000 0.000000 0.000000 Ir\n",
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},
{
"id": "mp-865362",
"created_at": "2022-09-04T14:44:21.130992Z",
"structure_string": "Zn3 Ir1\n1.0\n-1.863368 1.863368 4.078104\n1.863368 -1.863368 4.078104\n1.863368 1.863368 -4.078104\nZn Ir\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-644500",
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"structure_string": "Zn7 Mo1\n1.0\n0.000000 3.909590 3.909590\n3.909590 0.000000 3.909590\n3.909590 3.909590 0.000000\nZn Mo\n7 1\ndirect\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "mp-977997",
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{
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{
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"structure_string": "Zn12 N72\n1.0\n6.071790 0.000000 0.000000\n0.000000 13.031897 0.000000\n0.000000 0.000000 16.469681\nZn N\n12 72\ndirect\n0.195215 0.184831 0.578752 Zn\n0.804785 0.815169 0.421248 Zn\n0.304785 0.684831 0.421248 Zn\n0.804785 0.815169 0.078752 Zn\n0.695215 0.315169 0.578752 Zn\n0.195215 0.184831 0.921248 Zn\n0.695215 0.315169 0.921248 Zn\n0.304785 0.684831 0.078752 Zn\n0.589720 0.496989 0.750000 Zn\n0.410280 0.503011 0.250000 Zn\n0.910280 0.996989 0.250000 Zn\n0.089720 0.003011 0.750000 Zn\n0.086188 0.321033 0.114521 N\n0.913812 0.678967 0.885479 N\n0.413812 0.821033 0.885479 N\n0.913812 0.678967 0.614521 N\n0.586188 0.178967 0.114521 N\n0.086188 0.321033 0.385479 N\n0.586188 0.178967 0.385479 N\n0.413812 0.821033 0.614521 N\n0.288626 0.529159 0.553029 N\n0.711374 0.470841 0.446971 N\n0.211374 0.029159 0.446971 N\n0.711374 0.470841 0.053029 N\n0.788626 0.970841 0.553029 N\n0.288626 0.529159 0.946971 N\n0.788626 0.970841 0.946971 N\n0.211374 0.029159 0.053029 N\n0.562037 0.442690 0.630539 N\n0.437963 0.557310 0.369461 N\n0.937963 0.942690 0.369461 N\n0.437963 0.557310 0.130539 N\n0.062037 0.057310 0.630539 N\n0.562037 0.442690 0.869461 N\n0.062037 0.057310 0.869461 N\n0.937963 0.942690 0.130539 N\n0.421297 0.486829 0.590323 N\n0.578703 0.513171 0.409677 N\n0.078703 0.986829 0.409677 N\n0.578703 0.513171 0.090323 N\n0.921297 0.013171 0.590323 N\n0.421297 0.486829 0.909677 N\n0.921297 0.013171 0.909677 N\n0.078703 0.986829 0.090323 N\n0.027498 0.298421 0.050469 N\n0.972502 0.701579 0.949531 N\n0.472502 0.798421 0.949531 N\n0.972502 0.701579 0.550469 N\n0.527498 0.201579 0.050469 N\n0.027498 0.298421 0.449531 N\n0.527498 0.201579 0.449531 N\n0.472502 0.798421 0.550469 N\n0.102761 0.535604 0.750000 N\n0.897239 0.464396 0.250000 N\n0.397239 0.035604 0.250000 N\n0.602761 0.964396 0.750000 N\n0.285653 0.567099 0.750000 N\n0.714347 0.432901 0.250000 N\n0.214347 0.067099 0.250000 N\n0.785653 0.932901 0.750000 N\n0.273362 0.265069 0.678649 N\n0.726638 0.734931 0.321351 N\n0.226638 0.765069 0.321351 N\n0.726638 0.734931 0.178649 N\n0.773362 0.234931 0.678649 N\n0.273362 0.265069 0.821351 N\n0.773362 0.234931 0.821351 N\n0.226638 0.765069 0.178649 N\n0.268333 0.260270 0.750000 N\n0.731667 0.739730 0.250000 N\n0.231667 0.760270 0.250000 N\n0.768333 0.239730 0.750000 N\n0.970328 0.272443 0.517924 N\n0.029672 0.727557 0.482076 N\n0.529672 0.772443 0.482076 N\n0.029672 0.727557 0.017924 N\n0.470328 0.227557 0.517924 N\n0.970328 0.272443 0.982076 N\n0.470328 0.227557 0.982076 N\n0.529672 0.772443 0.017924 N\n0.420971 0.995234 0.750000 N\n0.579029 0.004766 0.250000 N\n0.079029 0.495234 0.250000 N\n0.920971 0.504766 0.750000 N\n",
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{
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"total_magnetization": 3.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.072000Z",
"spacegroup": 206
},
{
"id": "mp-999485",
"created_at": "2022-09-04T14:44:30.476237Z",
"structure_string": "Zn1 N1\n1.0\n0.000000 2.296291 2.296291\n2.296291 0.000000 2.296291\n2.296291 2.296291 0.000000\nZn N\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zn",
"N"
],
"chemical_system": "N-Zn",
"density": 5.44558697850123,
"density_atomic": 0.08258843356336452,
"volume": 24.21646608015074,
"volume_molar": 7.291748372221661,
"formula_full": "Zn1 N1",
"formula_reduced": "ZnN",
"formula_anonymous": "AB",
"energy": -8.7225131,
"energy_per_atom": -4.36125655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.3615131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.609000Z",
"spacegroup": 216
}
]
}