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{
"id": "mp-1014995",
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"structure_string": "Cr12 N24\n1.0\n6.834257 -7.394775 0.000000\n6.834257 7.394775 0.000000\n-1.167008 0.000000 10.001393\nCr N\n12 24\ndirect\n0.667596 0.123820 0.895857 Cr\n0.895857 0.667596 0.123820 Cr\n0.123820 0.895857 0.667596 Cr\n0.895857 0.123820 0.667596 Cr\n0.667596 0.895857 0.123820 Cr\n0.123820 0.667596 0.895857 Cr\n0.332404 0.876180 0.104143 Cr\n0.104143 0.332404 0.876180 Cr\n0.876180 0.104143 0.332404 Cr\n0.104143 0.876180 0.332404 Cr\n0.332404 0.104143 0.876180 Cr\n0.876180 0.332404 0.104143 Cr\n0.754941 0.108694 0.754941 N\n0.754941 0.754941 0.108694 N\n0.108694 0.754941 0.754941 N\n0.245059 0.891306 0.245059 N\n0.245059 0.245059 0.891306 N\n0.891306 0.245059 0.245059 N\n0.500000 0.142545 0.857455 N\n0.857455 0.500000 0.142545 N\n0.142545 0.857455 0.500000 N\n0.857455 0.142545 0.500000 N\n0.500000 0.857455 0.142545 N\n0.142545 0.500000 0.857455 N\n0.678952 0.985388 0.985388 N\n0.985388 0.678952 0.985388 N\n0.985388 0.985388 0.678952 N\n0.321048 0.014612 0.014612 N\n0.014612 0.321048 0.014612 N\n0.014612 0.014612 0.321048 N\n0.741634 0.258366 0.000000 N\n0.000000 0.741634 0.258366 N\n0.258366 0.000000 0.741634 N\n0.000000 0.258366 0.741634 N\n0.741634 0.000000 0.258366 N\n0.258366 0.741634 0.000000 N\n",
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{
"id": "mp-1015",
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"structure_string": "Zr8 Mn16\n1.0\n2.472598 -4.282665 0.000000\n2.472598 4.282665 0.000000\n0.000000 0.000000 16.415286\nZr Mn\n8 16\ndirect\n0.000000 0.000000 0.093023 Zr\n0.000000 0.000000 0.593023 Zr\n0.000000 0.000000 0.906977 Zr\n0.000000 0.000000 0.406977 Zr\n0.333333 0.666667 0.843349 Zr\n0.666667 0.333333 0.343349 Zr\n0.666667 0.333333 0.156651 Zr\n0.333333 0.666667 0.656651 Zr\n0.333333 0.666667 0.125057 Mn\n0.666667 0.333333 0.625057 Mn\n0.666667 0.333333 0.874943 Mn\n0.333333 0.666667 0.374943 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.163941 0.327883 0.250000 Mn\n0.836059 0.163941 0.750000 Mn\n0.327883 0.163941 0.750000 Mn\n0.672117 0.836059 0.250000 Mn\n0.163941 0.836059 0.250000 Mn\n0.836059 0.672117 0.750000 Mn\n",
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"spacegroup": 194
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{
"id": "mp-1015026",
"created_at": "2022-09-04T14:47:25.514853Z",
"structure_string": "Cr4 N8\n1.0\n4.435130 3.592933 0.000000\n-4.435130 3.592933 0.000000\n0.000000 1.039871 5.756982\nCr N\n4 8\ndirect\n0.044367 0.963851 0.997401 Cr\n0.963851 0.044367 0.497401 Cr\n0.372820 0.543609 0.915512 Cr\n0.543609 0.372820 0.415512 Cr\n0.278465 0.153565 0.466081 N\n0.153565 0.278465 0.966081 N\n0.898174 0.863076 0.281168 N\n0.863076 0.898174 0.781168 N\n0.480501 0.550357 0.625773 N\n0.550357 0.480501 0.125773 N\n0.262126 0.798810 0.963595 N\n0.798810 0.262126 0.463595 N\n",
"nsites": 12,
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"volume": 183.47645485194536,
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"formula_full": "Cr4 N8",
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{
"id": "mp-1015061",
"created_at": "2022-09-04T14:43:40.189623Z",
"structure_string": "Na1 Li2 Sn1\n1.0\n-1.725301 2.617749 5.665330\n1.725301 -2.617749 5.665330\n1.725301 2.617749 -5.665330\nNa Li Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.258108 0.258108 0.000000 Li\n0.741892 0.741892 0.000000 Li\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 4,
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"formula_full": "Na1 Li2 Sn1",
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"spacegroup": 71
},
{
"id": "mp-1015065",
"created_at": "2022-09-04T14:39:08.138875Z",
"structure_string": "Cr12 N16\n1.0\n3.835934 -6.644032 0.000000\n3.835934 6.644032 0.000000\n0.000000 0.000000 6.655438\nCr N\n12 16\ndirect\n0.463940 0.099942 0.269947 Cr\n0.636002 0.536060 0.269947 Cr\n0.900058 0.363998 0.269947 Cr\n0.363998 0.900058 0.769947 Cr\n0.099942 0.463940 0.769947 Cr\n0.536060 0.636002 0.769947 Cr\n0.196457 0.241449 0.515060 Cr\n0.044992 0.803543 0.515060 Cr\n0.758551 0.955008 0.515060 Cr\n0.955008 0.758551 0.015060 Cr\n0.241449 0.196457 0.015060 Cr\n0.803543 0.044992 0.015060 Cr\n0.000000 0.000000 0.363147 N\n0.000000 0.000000 0.863147 N\n0.000000 0.000000 0.669071 N\n0.000000 0.000000 0.169071 N\n0.322709 0.954491 0.502262 N\n0.631782 0.677291 0.502262 N\n0.045509 0.368218 0.502262 N\n0.368218 0.045509 0.002262 N\n0.954491 0.322709 0.002262 N\n0.677291 0.631782 0.002262 N\n0.383340 0.303417 0.285325 N\n0.920077 0.616660 0.285325 N\n0.696583 0.079923 0.285325 N\n0.079923 0.696583 0.785325 N\n0.303417 0.383340 0.785325 N\n0.616660 0.920077 0.785325 N\n",
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"elements": [
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"formula_full": "Cr12 N16",
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{
"id": "mp-1015076",
"created_at": "2022-09-04T14:43:08.478549Z",
"structure_string": "Cr4 N8\n1.0\n4.568379 0.000000 0.000000\n0.000000 4.676576 0.000000\n0.000000 3.665275 7.578857\nCr N\n4 8\ndirect\n0.482880 0.011447 0.508801 Cr\n0.517120 0.011447 0.008801 Cr\n0.127572 0.305665 0.130700 Cr\n0.872428 0.305665 0.630700 Cr\n0.257980 0.295814 0.929792 N\n0.742020 0.295814 0.429792 N\n0.270704 0.655769 0.101100 N\n0.729296 0.655769 0.601100 N\n0.223058 0.143749 0.610229 N\n0.776942 0.143749 0.110229 N\n0.293671 0.034925 0.324188 N\n0.706329 0.034925 0.824188 N\n",
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"formula_full": "Cr4 N8",
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{
"id": "mp-10152",
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"structure_string": "La2 Si4 Ir4\n1.0\n4.212803 0.000000 0.000000\n0.000000 4.212803 0.000000\n0.000000 0.000000 10.061702\nLa Si Ir\n2 4 4\ndirect\n0.500000 0.000000 0.257156 La\n0.000000 0.500000 0.742844 La\n0.000000 0.500000 0.127781 Si\n0.500000 0.000000 0.872219 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.372995 Ir\n0.500000 0.000000 0.627005 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n",
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"density": 10.777713314726839,
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{
"id": "mp-10154",
"created_at": "2022-09-04T14:42:05.560209Z",
"structure_string": "Mn1 Sb1 Ir1\n1.0\n0.000000 3.058001 3.058001\n3.058001 0.000000 3.058001\n3.058001 3.058001 0.000000\nMn Sb Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ir\n",
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{
"id": "mp-10155",
"created_at": "2022-09-04T14:41:49.256865Z",
"structure_string": "P8 Ir4\n1.0\n5.837716 0.000000 0.000000\n0.000000 5.795391 0.000000\n0.000000 2.144100 5.497402\nP Ir\n8 4\ndirect\n0.118930 0.842099 0.870911 P\n0.618930 0.157901 0.629089 P\n0.881070 0.157901 0.129089 P\n0.381070 0.842099 0.370911 P\n0.623566 0.665894 0.188990 P\n0.123566 0.334106 0.311010 P\n0.376434 0.334106 0.811010 P\n0.876434 0.665894 0.688990 P\n0.500708 0.728324 0.791801 Ir\n0.000708 0.271676 0.708199 Ir\n0.499292 0.271676 0.208199 Ir\n0.999292 0.728324 0.291801 Ir\n",
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{
"id": "mp-1015567",
"created_at": "2022-09-04T14:41:11.245438Z",
"structure_string": "Cr4 N8\n1.0\n4.608549 0.000000 0.000000\n0.000000 4.588368 0.000000\n0.000000 0.813126 8.243782\nCr N\n4 8\ndirect\n0.016224 0.167386 0.319178 Cr\n0.016224 0.832614 0.680822 Cr\n0.419687 0.407589 0.811478 Cr\n0.419687 0.592411 0.188522 Cr\n0.242783 0.083217 0.784754 N\n0.242783 0.916783 0.215246 N\n0.312886 0.500000 0.000000 N\n0.267753 0.395771 0.370237 N\n0.267753 0.604229 0.629763 N\n0.877795 0.000000 0.500000 N\n0.755053 0.579336 0.778237 N\n0.755053 0.420664 0.221763 N\n",
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{
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"structure_string": "Cr4 N8\n1.0\n4.405213 0.000000 0.000000\n0.000000 4.817742 0.000000\n0.000000 0.000000 5.576425\nCr N\n4 8\ndirect\n0.000000 0.250000 0.916700 Cr\n0.500000 0.750000 0.583300 Cr\n0.000000 0.750000 0.083300 Cr\n0.500000 0.250000 0.416700 Cr\n0.280256 0.424744 0.636462 N\n0.219744 0.924744 0.863538 N\n0.780256 0.575256 0.863538 N\n0.719744 0.075256 0.636462 N\n0.719744 0.575256 0.363538 N\n0.780256 0.075256 0.136462 N\n0.219744 0.424744 0.136462 N\n0.280256 0.924744 0.363538 N\n",
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{
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"structure_string": "Cr3 N6\n1.0\n1.980714 -3.430697 0.000000\n1.980714 3.430697 0.000000\n0.000000 0.000000 7.763650\nCr N\n3 6\ndirect\n0.500000 0.500000 0.833333 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.166667 Cr\n0.406328 0.593672 0.333333 N\n0.406328 0.812657 0.000000 N\n0.187343 0.593672 0.666667 N\n0.593672 0.406328 0.333333 N\n0.593672 0.187343 0.000000 N\n0.812657 0.406328 0.666667 N\n",
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"volume": 105.51156822116907,
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"formula_full": "Cr3 N6",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -78.027609,
"energy_per_atom": -8.669734333333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.861609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0594364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.042000Z",
"spacegroup": 180
}
]
}