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{
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{
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{
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{
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"structure_string": "Mg40 O40\n1.0\n10.087641 0.530525 -0.158604\n0.557810 10.822716 -0.469985\n-0.133250 -0.397650 9.159759\nMg O\n40 40\ndirect\n0.717239 0.657224 0.005672 Mg\n0.181726 0.642893 0.726105 Mg\n0.698679 0.357571 0.063034 Mg\n0.550142 0.910750 0.579494 Mg\n0.354731 0.603032 0.507577 Mg\n0.274242 0.769819 0.103142 Mg\n0.505831 0.214085 0.895444 Mg\n0.595814 0.629531 0.633997 Mg\n0.132654 0.394284 0.383301 Mg\n0.815611 0.838557 0.741293 Mg\n0.279638 0.370200 0.710846 Mg\n0.279256 0.870966 0.561508 Mg\n0.944798 0.597901 0.614752 Mg\n0.137387 0.015516 0.245447 Mg\n0.006396 0.590197 0.928560 Mg\n0.896530 0.773903 0.153367 Mg\n0.978666 0.341019 0.042656 Mg\n0.872750 0.030435 0.073983 Mg\n0.733047 0.454176 0.799943 Mg\n0.402571 0.962125 0.297033 Mg\n0.890418 0.036327 0.579662 Mg\n0.730862 0.906764 0.352862 Mg\n0.607207 0.932074 0.020767 Mg\n0.414884 0.601585 0.898195 Mg\n0.601249 0.288582 0.614919 Mg\n0.637371 0.195406 0.240378 Mg\n0.094897 0.766213 0.349722 Mg\n0.388150 0.863771 0.852187 Mg\n0.312287 0.248164 0.124878 Mg\n0.359375 0.192815 0.466519 Mg\n0.505781 0.422040 0.321603 Mg\n0.231434 0.526144 0.176002 Mg\n0.025667 0.312811 0.659983 Mg\n0.817971 0.351274 0.446596 Mg\n0.357110 0.088299 0.731574 Mg\n0.080627 0.877254 0.855798 Mg\n0.524865 0.709868 0.248645 Mg\n0.743103 0.579491 0.384540 Mg\n0.137798 0.110040 0.902237 Mg\n0.845151 0.180894 0.839491 Mg\n0.784043 0.822491 0.973317 O\n0.511779 0.291719 0.103917 O\n0.079137 0.486869 0.748687 O\n0.701838 0.023528 0.183032 O\n0.444074 0.775078 0.651622 O\n0.534074 0.595450 0.413140 O\n0.552421 0.861927 0.366221 O\n0.769596 0.688875 0.591891 O\n0.241570 0.861625 0.304113 O\n0.992411 0.725662 0.783897 O\n0.078149 0.668998 0.139289 O\n0.850440 0.494851 0.976340 O\n0.376312 0.017581 0.526702 O\n0.140880 0.369893 0.155470 O\n0.288730 0.121125 0.260932 O\n0.950703 0.474272 0.442533 O\n0.219510 0.967859 0.761322 O\n0.674828 0.292146 0.841027 O\n0.351171 0.529572 0.705659 O\n0.301014 0.196124 0.916803 O\n0.071323 0.992394 0.046821 O\n0.843912 0.214088 0.069732 O\n0.449853 0.850229 0.075046 O\n0.943388 0.899388 0.318802 O\n0.601818 0.597062 0.854722 O\n0.534225 0.251823 0.411875 O\n0.915011 0.001282 0.793703 O\n0.735812 0.951241 0.568993 O\n0.387645 0.603371 0.114955 O\n0.175867 0.714227 0.531521 O\n0.739851 0.692344 0.219285 O\n0.185578 0.283712 0.541459 O\n0.709045 0.398407 0.274620 O\n0.521614 0.001545 0.838552 O\n0.695690 0.441266 0.594376 O\n0.303622 0.468685 0.362666 O\n0.252196 0.743839 0.892650 O\n0.436041 0.244156 0.689853 O\n0.015332 0.251254 0.850838 O\n0.878573 0.213627 0.566767 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.68981320454016,
"density_atomic": 0.08038047330537285,
"volume": 995.2665953592062,
"volume_molar": 7.492044413723879,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.89736547,
"energy_per_atom": -5.986217068375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.41736547,
"band_gap": 1.8772999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.790000Z",
"spacegroup": 1
},
{
"id": "mp-1035923",
"created_at": "2022-09-04T14:46:53.036740Z",
"structure_string": "Sr1 Y1 Mg14 O16\n1.0\n4.479592 0.000000 0.000000\n0.000000 8.800004 0.000000\n0.000000 0.000000 8.940880\nSr Y Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.254392 Mg\n0.500000 0.000000 0.745608 Mg\n0.500000 0.500000 0.251449 Mg\n0.500000 0.500000 0.748551 Mg\n0.500000 0.264048 0.000000 Mg\n0.500000 0.262269 0.500000 Mg\n0.500000 0.735952 0.000000 Mg\n0.500000 0.737731 0.500000 Mg\n0.000000 0.263598 0.252606 Mg\n0.000000 0.263598 0.747394 Mg\n0.000000 0.736402 0.252606 Mg\n0.000000 0.736402 0.747394 Mg\n0.000000 0.261309 0.000000 O\n0.000000 0.273022 0.500000 O\n0.000000 0.738691 0.000000 O\n0.000000 0.726978 0.500000 O\n0.500000 0.249942 0.250652 O\n0.500000 0.249942 0.749348 O\n0.500000 0.750058 0.250652 O\n0.500000 0.750058 0.749348 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.241112 O\n0.000000 0.000000 0.758888 O\n0.000000 0.500000 0.246513 O\n0.000000 0.500000 0.753487 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sr-Y",
"density": 3.6408843798612724,
"density_atomic": 0.09079216710799198,
"volume": 352.4533119904261,
"volume_molar": 6.632885800420443,
"formula_full": "Sr1 Y1 Mg14 O16",
"formula_reduced": "SrYMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -202.86092959,
"energy_per_atom": -6.3394040496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.86892959,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0054253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.853000Z",
"spacegroup": 47
}
]
}