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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:34.315524Z",
"structure_string": "Cr3 Ni1 Sn8\n1.0\n0.000000 0.000000 -5.479641\n-3.392265 3.392265 2.739820\n6.622322 6.622322 0.000000\nCr Ni Sn\n3 1 8\ndirect\n0.250000 0.000000 0.500000 Cr\n0.250000 0.000000 0.000000 Cr\n0.750000 0.000000 0.500000 Cr\n0.750000 0.000000 0.000000 Ni\n0.250000 0.500000 0.412045 Sn\n0.750000 0.500000 0.915813 Sn\n0.250000 0.500000 0.084187 Sn\n0.750000 0.500000 0.587955 Sn\n0.912179 0.824302 0.248028 Sn\n0.412123 0.824302 0.751972 Sn\n0.587821 0.175698 0.248028 Sn\n0.087877 0.175698 0.751972 Sn\n",
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{
"id": "mp-27891",
"created_at": "2022-09-04T14:39:34.320432Z",
"structure_string": "Bi4 S2 O4\n1.0\n3.875121 0.000000 0.000000\n0.000000 3.908666 0.000000\n0.000000 0.000000 12.095819\nBi S O\n4 2 4\ndirect\n0.500000 0.419766 0.856347 Bi\n0.500000 0.580234 0.143653 Bi\n0.000000 0.919766 0.643653 Bi\n0.000000 0.080234 0.356347 Bi\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.000000 0.440602 0.749255 O\n0.000000 0.559398 0.250745 O\n0.500000 0.940602 0.750745 O\n0.500000 0.059398 0.249255 O\n",
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{
"id": "mp-4769",
"created_at": "2022-09-04T14:39:34.321316Z",
"structure_string": "Si4 P8 O28\n1.0\n6.400358 0.000000 0.000000\n0.000000 4.815550 0.000000\n0.000000 0.005536 14.980785\nSi P O\n4 8 28\ndirect\n0.914762 0.749649 0.135012 Si\n0.414762 0.250351 0.364988 Si\n0.085238 0.250351 0.864988 Si\n0.585238 0.749649 0.635012 Si\n0.310935 0.253128 0.572879 P\n0.810935 0.746872 0.927121 P\n0.689065 0.746872 0.427121 P\n0.189065 0.253128 0.072879 P\n0.603041 0.260777 0.168800 P\n0.103041 0.739223 0.331200 P\n0.396959 0.739223 0.831200 P\n0.896959 0.260777 0.668800 P\n0.010332 0.170401 0.753126 O\n0.510332 0.829599 0.746874 O\n0.989668 0.829599 0.246874 O\n0.489668 0.170401 0.253126 O\n0.797335 0.546620 0.677656 O\n0.297335 0.453380 0.822344 O\n0.202665 0.453380 0.322344 O\n0.702665 0.546620 0.177656 O\n0.745629 0.044880 0.633752 O\n0.245629 0.955120 0.866248 O\n0.254371 0.955120 0.366248 O\n0.754371 0.044880 0.133752 O\n0.434195 0.283079 0.089892 O\n0.934195 0.716921 0.410108 O\n0.565805 0.716921 0.910108 O\n0.065805 0.283079 0.589892 O\n0.168553 0.332024 0.975164 O\n0.668553 0.667976 0.524836 O\n0.831447 0.667976 0.024836 O\n0.331447 0.332024 0.475164 O\n0.081065 0.457794 0.135403 O\n0.581065 0.542206 0.364597 O\n0.918935 0.542206 0.864597 O\n0.418935 0.457794 0.635403 O\n0.130515 0.952000 0.093058 O\n0.630515 0.048000 0.406942 O\n0.869485 0.048000 0.906942 O\n0.369485 0.952000 0.593058 O\n",
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{
"id": "mp-778822",
"created_at": "2022-09-04T14:39:34.323745Z",
"structure_string": "Mn4 S6 O24\n1.0\n8.019219 -4.182347 0.000000\n8.019219 4.182347 0.000000\n5.837956 0.000000 6.907834\nMn S O\n4 6 24\ndirect\n0.144326 0.144326 0.144326 Mn\n0.345923 0.345923 0.345923 Mn\n0.654077 0.654077 0.654077 Mn\n0.855674 0.855674 0.855674 Mn\n0.744001 0.043642 0.456712 S\n0.956358 0.543288 0.255999 S\n0.543288 0.255999 0.956358 S\n0.456712 0.744001 0.043642 S\n0.043642 0.456712 0.744001 S\n0.255999 0.956358 0.543288 S\n0.527411 0.218353 0.149912 O\n0.218353 0.149912 0.527411 O\n0.786200 0.020550 0.604429 O\n0.870489 0.126725 0.259630 O\n0.149912 0.527411 0.218353 O\n0.740370 0.129511 0.873275 O\n0.979450 0.395571 0.213800 O\n0.536082 0.172251 0.487839 O\n0.827749 0.512161 0.463918 O\n0.395571 0.213800 0.979450 O\n0.873275 0.740370 0.129511 O\n0.512161 0.463918 0.827749 O\n0.487839 0.536082 0.172251 O\n0.126725 0.259630 0.870489 O\n0.604429 0.786200 0.020550 O\n0.172251 0.487839 0.536082 O\n0.463918 0.827749 0.512161 O\n0.020550 0.604429 0.786200 O\n0.259630 0.870489 0.126725 O\n0.850088 0.472589 0.781647 O\n0.129511 0.873275 0.740370 O\n0.213800 0.979450 0.395571 O\n0.781647 0.850088 0.472589 O\n0.472589 0.781647 0.850088 O\n",
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{
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{
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{
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{
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"structure_string": "Mn8 O12 F4\n1.0\n-4.585832 0.090274 0.000000\n-0.180001 9.189911 -3.023407\n0.000000 0.000000 -6.046815\nMn O F\n8 12 4\ndirect\n0.475297 0.237487 0.631256 Mn\n0.524703 0.262513 0.118744 Mn\n0.500000 0.750000 0.375000 Mn\n0.500000 0.750000 0.875000 Mn\n0.001265 0.001198 0.495175 Mn\n0.998735 0.498802 0.746373 Mn\n0.001265 0.001198 0.003627 Mn\n0.998735 0.498802 0.254825 Mn\n0.810506 0.407477 0.046261 O\n0.811287 0.906169 0.296915 O\n0.692763 0.154971 0.923037 O\n0.692763 0.154971 0.421992 O\n0.692013 0.654326 0.673813 O\n0.692013 0.654326 0.171861 O\n0.307237 0.345029 0.826963 O\n0.307987 0.845674 0.578139 O\n0.307987 0.845674 0.076187 O\n0.307237 0.345029 0.328008 O\n0.188713 0.593831 0.453085 O\n0.189494 0.092523 0.703739 O\n0.777584 0.388351 0.555824 F\n0.786302 0.893132 0.803435 F\n0.213698 0.606868 0.946565 F\n0.222416 0.111649 0.194176 F\n",
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"is_magnetic": true,
"total_magnetization": 27.9973962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.297000Z",
"spacegroup": 12
},
{
"id": "mp-1192326",
"created_at": "2022-09-04T14:39:34.360048Z",
"structure_string": "Y6 Al2 Ni16\n1.0\n-2.537491 -4.397478 0.000000\n-2.537491 4.397478 0.000000\n0.000000 0.000000 -16.555420\nY Al Ni\n6 2 16\ndirect\n0.000015 0.999985 0.750000 Y\n0.999985 0.000015 0.250000 Y\n0.666654 0.333346 0.047257 Y\n0.333346 0.666654 0.952743 Y\n0.333346 0.666654 0.547257 Y\n0.666654 0.333346 0.452743 Y\n0.666712 0.333288 0.250000 Al\n0.333288 0.666712 0.750000 Al\n0.825743 0.651452 0.618139 Ni\n0.825739 0.174261 0.618149 Ni\n0.348548 0.174257 0.618139 Ni\n0.174257 0.348548 0.381861 Ni\n0.174261 0.825739 0.381851 Ni\n0.651452 0.825743 0.381861 Ni\n0.174257 0.348548 0.118139 Ni\n0.174261 0.825739 0.118149 Ni\n0.651452 0.825743 0.118139 Ni\n0.825743 0.651452 0.881861 Ni\n0.825739 0.174261 0.881851 Ni\n0.348548 0.174257 0.881861 Ni\n0.666724 0.333276 0.750000 Ni\n0.333276 0.666724 0.250000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Y",
"density": 6.8606522991004395,
"density_atomic": 0.0649580317367743,
"volume": 369.46932285839296,
"volume_molar": 9.2708177864797,
"formula_full": "Y6 Al2 Ni16",
"formula_reduced": "Y3AlNi8",
"formula_anonymous": "AB3C8",
"energy": -145.71869321,
"energy_per_atom": -6.0716122170833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.71869321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8300455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.953000Z",
"spacegroup": 194
}
]
}