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{
"id": "mp-1033909",
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"structure_string": "Hf1 Mg14 B1 O15\n1.0\n8.479499 0.000000 0.000000\n0.000000 8.915618 0.000000\n0.000000 0.000000 4.333028\nHf Mg B O\n1 14 1 15\ndirect\n0.019681 0.500000 -0.000000 Hf\n0.507319 -0.000000 -0.000000 Mg\n0.491527 0.500000 -0.000000 Mg\n0.000263 0.230188 0.500000 Mg\n0.000263 0.769812 0.500000 Mg\n0.499154 0.244982 0.500000 Mg\n0.499154 0.755018 0.500000 Mg\n0.240041 -0.000000 0.500000 Mg\n0.255173 0.500000 0.500000 Mg\n0.754520 -0.000000 0.500000 Mg\n0.746323 0.500000 0.500000 Mg\n0.248622 0.223661 -0.000000 Mg\n0.248622 0.776339 -0.000000 Mg\n0.748990 0.263640 -0.000000 Mg\n0.748990 0.736360 0.000000 Mg\n-0.064254 -0.000000 -0.000000 B\n0.279351 -0.000000 -0.000000 O\n0.768257 -0.000000 -0.000000 O\n0.744127 0.500000 -0.000000 O\n0.249139 0.236433 0.500000 O\n0.249139 0.763567 0.500000 O\n0.751576 0.252507 0.500000 O\n0.751576 0.747493 0.500000 O\n0.987603 -0.000000 0.500000 O\n0.001460 0.500000 0.500000 O\n0.517578 -0.000000 0.500000 O\n0.499355 0.500000 0.500000 O\n0.996660 0.273982 -0.000000 O\n0.996660 0.726018 -0.000000 O\n0.506567 0.248436 -0.000000 O\n0.506567 0.751564 -0.000000 O\n",
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"formula_full": "Hf1 Mg14 B1 O15",
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"updated_at": "2021-11-28T01:35:39.011000Z",
"spacegroup": 25
},
{
"id": "mp-1031755",
"created_at": "2022-09-04T14:42:05.974388Z",
"structure_string": "Ca1 Hf1 Mg6 O8\n1.0\n8.948420 -0.000000 0.000000\n0.000000 4.452038 0.000000\n0.000000 0.000000 4.452038\nCa Hf Mg O\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 -0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245666 -0.000000 0.500000 Mg\n0.754334 0.000000 0.500000 Mg\n0.245666 0.500000 0.000000 Mg\n0.754334 0.500000 -0.000000 Mg\n0.257891 0.000000 0.000000 O\n0.742109 -0.000000 -0.000000 O\n0.247004 0.500000 0.500000 O\n0.752996 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Hf-Mg-O",
"density": 4.6099589607685125,
"density_atomic": 0.09021025235658069,
"volume": 177.36343244840538,
"volume_molar": 6.675672224256554,
"formula_full": "Ca1 Hf1 Mg6 O8",
"formula_reduced": "CaHfMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -106.13803913,
"energy_per_atom": -6.633627445625,
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"updated_at": "2021-11-28T01:35:31.006000Z",
"spacegroup": 123
},
{
"id": "mp-1203000",
"created_at": "2022-09-04T14:42:01.603796Z",
"structure_string": "Nd4 H44 S12 O64\n1.0\n7.164680 0.000000 0.000000\n0.000000 11.691246 0.000000\n0.000000 9.890985 15.902158\nNd H S O\n4 44 12 64\ndirect\n0.557139 0.398028 0.679434 Nd\n0.942861 0.398028 0.179434 Nd\n0.442861 0.601972 0.320566 Nd\n0.057139 0.601972 0.820566 Nd\n0.336725 0.882474 0.583108 H\n0.163275 0.882474 0.083108 H\n0.663275 0.117526 0.416892 H\n0.836725 0.117526 0.916892 H\n0.489785 0.751784 0.626632 H\n0.010215 0.751784 0.126632 H\n0.510215 0.248216 0.373368 H\n0.989785 0.248216 0.873368 H\n0.438587 0.832180 0.523535 H\n0.061413 0.832180 0.023535 H\n0.561413 0.167820 0.476465 H\n0.938587 0.167820 0.976465 H\n0.940238 0.345291 0.550583 H\n0.559762 0.345291 0.050583 H\n0.059762 0.654709 0.449417 H\n0.440238 0.654709 0.949417 H\n0.172302 0.329977 0.568316 H\n0.327698 0.329977 0.068316 H\n0.827698 0.670023 0.431684 H\n0.672302 0.670023 0.931684 H\n0.088154 0.285473 0.500817 H\n0.411846 0.285473 0.000817 H\n0.911846 0.714527 0.499183 H\n0.588154 0.714527 0.999183 H\n0.737871 0.892729 0.703253 H\n0.762129 0.892729 0.203253 H\n0.262129 0.107271 0.296747 H\n0.237871 0.107271 0.796747 H\n0.585173 0.944713 0.753297 H\n0.914827 0.944713 0.253297 H\n0.414827 0.055287 0.246703 H\n0.085173 0.055287 0.746703 H\n0.600378 0.029134 0.648585 H\n0.899622 0.029134 0.148585 H\n0.399622 0.970866 0.351415 H\n0.100378 0.970866 0.851415 H\n0.383186 0.113710 0.005671 H\n0.116814 0.113710 0.505671 H\n0.616814 0.886290 0.994329 H\n0.883186 0.886290 0.494329 H\n0.432822 0.245487 0.913721 H\n0.067178 0.245487 0.413721 H\n0.567178 0.754513 0.086279 H\n0.932822 0.754513 0.586279 H\n0.556798 0.527944 0.791306 S\n0.943202 0.527944 0.291306 S\n0.443202 0.472056 0.208694 S\n0.056798 0.472056 0.708694 S\n0.550132 0.305202 0.546404 S\n0.949868 0.305202 0.046404 S\n0.449868 0.694798 0.453596 S\n0.050132 0.694798 0.953596 S\n0.586164 0.088270 0.826518 S\n0.913836 0.088270 0.326518 S\n0.413836 0.911730 0.173482 S\n0.086164 0.911730 0.673482 S\n0.219362 0.425191 0.682817 O\n0.280638 0.425191 0.182817 O\n0.780638 0.574809 0.317183 O\n0.719362 0.574809 0.817183 O\n0.505536 0.601348 0.541472 O\n0.994464 0.601348 0.041472 O\n0.494464 0.398652 0.458528 O\n0.005536 0.398652 0.958528 O\n0.543925 0.601861 0.696383 O\n0.956075 0.601861 0.196383 O\n0.456075 0.398139 0.303617 O\n0.043925 0.398139 0.803617 O\n0.578638 0.382953 0.817617 O\n0.921362 0.382953 0.317617 O\n0.421362 0.617047 0.182383 O\n0.078638 0.617047 0.682383 O\n0.724094 0.179445 0.762484 O\n0.775906 0.179445 0.262484 O\n0.275906 0.820555 0.237516 O\n0.224094 0.820555 0.737516 O\n0.399435 0.291790 0.606118 O\n0.100565 0.291790 0.106118 O\n0.600565 0.708210 0.393882 O\n0.899435 0.708210 0.893882 O\n0.589892 0.170988 0.557110 O\n0.910108 0.170988 0.057110 O\n0.410108 0.829012 0.442890 O\n0.089892 0.829012 0.942890 O\n0.456870 0.843294 0.574291 O\n0.043130 0.843294 0.074291 O\n0.543130 0.156706 0.425709 O\n0.956870 0.156706 0.925709 O\n0.068430 0.350829 0.527438 O\n0.431570 0.350829 0.027438 O\n0.931570 0.649171 0.472562 O\n0.568430 0.649171 0.972562 O\n0.406873 0.170289 0.802820 O\n0.093127 0.170289 0.302820 O\n0.593127 0.829711 0.197180 O\n0.906873 0.829711 0.697180 O\n0.716612 0.354181 0.570751 O\n0.783388 0.354181 0.070751 O\n0.283388 0.645819 0.429249 O\n0.216612 0.645819 0.929249 O\n0.385666 0.546199 0.827604 O\n0.114334 0.546199 0.327604 O\n0.614334 0.453801 0.172396 O\n0.885666 0.453801 0.672396 O\n0.608795 0.936966 0.701749 O\n0.891205 0.936966 0.201749 O\n0.391205 0.063034 0.298251 O\n0.108795 0.063034 0.798251 O\n0.647284 0.054879 0.912085 O\n0.852716 0.054879 0.412085 O\n0.352716 0.945121 0.087915 O\n0.147284 0.945121 0.587915 O\n0.553565 0.962663 0.827913 O\n0.946435 0.962663 0.327913 O\n0.446435 0.037337 0.172087 O\n0.053565 0.037337 0.672087 O\n0.370303 0.212962 0.967853 O\n0.129697 0.212962 0.467853 O\n0.629697 0.787038 0.032147 O\n0.870303 0.787038 0.532147 O\n",
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"elements": [
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],
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"formula_full": "Nd4 H44 S12 O64",
"formula_reduced": "NdH11S3O16",
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"energy": -752.5793881999999,
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"updated_at": "2021-11-28T01:35:33.076000Z",
"spacegroup": 14
},
{
"id": "mp-1197352",
"created_at": "2022-09-04T14:42:05.979215Z",
"structure_string": "In4 Si16 H164 C60 O4\n1.0\n0.000000 -9.596400 0.000000\n-17.001747 0.000000 2.632518\n0.004918 0.000000 -17.314828\nIn Si H C O\n4 16 164 60 4\ndirect\n0.469914 0.904653 0.530430 In\n0.030086 0.404653 0.030430 In\n0.530086 0.095347 0.469570 In\n0.969914 0.595347 0.969570 In\n0.285701 0.765394 0.388917 Si\n0.214299 0.265394 0.888917 Si\n0.714299 0.234606 0.611083 Si\n0.785701 0.734606 0.111083 Si\n0.564192 0.712044 0.466281 Si\n0.935808 0.212044 0.966281 Si\n0.435808 0.287956 0.533719 Si\n0.064192 0.787956 0.033719 Si\n0.294197 0.870989 0.701009 Si\n0.205803 0.370989 0.201009 Si\n0.705803 0.129011 0.298991 Si\n0.794197 0.629011 0.798991 Si\n0.408199 0.045594 0.276425 Si\n0.091801 0.545594 0.776425 Si\n0.591801 0.954406 0.723575 Si\n0.908199 0.454406 0.223575 Si\n0.519730 0.816361 0.391762 H\n0.980270 0.316361 0.891762 H\n0.480270 0.183639 0.608238 H\n0.019730 0.683639 0.108238 H\n0.092612 0.671587 0.395970 H\n0.407388 0.171587 0.895970 H\n0.907388 0.328413 0.604030 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