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{
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{
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{
"id": "mp-1220978",
"created_at": "2022-09-04T14:46:16.000240Z",
"structure_string": "Na1 Mn1 Cu1 Se2\n1.0\n2.067764 -3.581472 0.000000\n2.067764 3.581472 0.000000\n0.000000 0.000000 7.193204\nNa Mn Cu Se\n1 1 1 2\ndirect\n0.666667 0.333333 0.987915 Na\n0.333333 0.666667 0.392531 Mn\n0.000000 0.000000 0.626006 Cu\n0.000000 0.000000 0.257891 Se\n0.333333 0.666667 0.735658 Se\n",
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"formula_full": "Na1 Mn1 Cu1 Se2",
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{
"id": "mp-1204461",
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"structure_string": "Cs8 V8 S8 O48\n1.0\n6.662432 0.000000 0.000000\n0.000000 10.742270 0.000000\n0.000000 0.000000 17.970356\nCs V S O\n8 8 8 48\ndirect\n0.749415 0.476614 0.411617 Cs\n0.249415 0.023386 0.588383 Cs\n0.250585 0.976614 0.088383 Cs\n0.750585 0.523386 0.911617 Cs\n0.250585 0.523386 0.588383 Cs\n0.750585 0.976614 0.411617 Cs\n0.749415 0.023386 0.911617 Cs\n0.249415 0.476614 0.088383 Cs\n0.506084 0.223993 0.247746 V\n0.006084 0.276007 0.752254 V\n0.493916 0.723993 0.252254 V\n0.993916 0.776007 0.747746 V\n0.493916 0.776007 0.752254 V\n0.993916 0.723993 0.247746 V\n0.506084 0.276007 0.747746 V\n0.006084 0.223993 0.252254 V\n0.762340 0.279606 0.597524 S\n0.262340 0.220394 0.402476 S\n0.237660 0.779606 0.902476 S\n0.737660 0.720394 0.097524 S\n0.237660 0.720394 0.402476 S\n0.737660 0.779606 0.597524 S\n0.762340 0.220394 0.097524 S\n0.262340 0.279606 0.902476 S\n0.769633 0.206458 0.529688 O\n0.269633 0.293542 0.470312 O\n0.230367 0.706458 0.970312 O\n0.730367 0.793542 0.029688 O\n0.230367 0.793542 0.470312 O\n0.730367 0.706458 0.529688 O\n0.769633 0.293542 0.029688 O\n0.269633 0.206458 0.970312 O\n0.757140 0.414252 0.587081 O\n0.257140 0.085748 0.412919 O\n0.242860 0.914252 0.912919 O\n0.742860 0.585748 0.087081 O\n0.242860 0.585748 0.412919 O\n0.742860 0.914252 0.587081 O\n0.757140 0.085748 0.087081 O\n0.257140 0.414252 0.912919 O\n0.258123 0.283041 0.227549 O\n0.758123 0.216959 0.772451 O\n0.741877 0.783041 0.272451 O\n0.241877 0.716959 0.727549 O\n0.741877 0.716959 0.772451 O\n0.241877 0.783041 0.227549 O\n0.258123 0.216959 0.727549 O\n0.758123 0.283041 0.272451 O\n0.576809 0.238427 0.642775 O\n0.076809 0.261573 0.357225 O\n0.423191 0.738427 0.857225 O\n0.923191 0.761573 0.142775 O\n0.423191 0.761573 0.357225 O\n0.923191 0.738427 0.642775 O\n0.576809 0.261573 0.142775 O\n0.076809 0.238427 0.857225 O\n0.946436 0.244613 0.645098 O\n0.446436 0.255387 0.354902 O\n0.053564 0.744613 0.854902 O\n0.553564 0.755387 0.145098 O\n0.053564 0.755387 0.354902 O\n0.553564 0.744613 0.645098 O\n0.946436 0.255387 0.145098 O\n0.446436 0.244613 0.854902 O\n0.502685 0.073287 0.245734 O\n0.002685 0.426713 0.754266 O\n0.497315 0.573287 0.254266 O\n0.997315 0.926713 0.745734 O\n0.497315 0.926713 0.754266 O\n0.997315 0.573287 0.245734 O\n0.502685 0.426713 0.745734 O\n0.002685 0.073287 0.254266 O\n",
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{
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"structure_string": "Y2 Al9 Si27 N45 O3\n1.0\n7.897910 0.000000 0.000000\n-3.919287 -6.887710 0.000000\n-0.054861 0.017245 -17.235833\nY Al Si N O\n2 9 27 45 3\ndirect\n0.322771 0.652297 0.610662 Y\n0.342472 0.673075 0.265659 Y\n0.903311 0.481251 0.618251 Al\n0.586369 0.096980 0.280865 Al\n0.429176 0.504177 0.108944 Al\n0.081222 0.564255 0.783086 Al\n0.072001 0.560402 0.445601 Al\n0.079352 0.572273 0.106969 Al\n0.076742 0.245670 0.347495 Al\n0.076309 0.244118 0.683298 Al\n0.087457 0.255942 0.010385 Al\n0.832837 0.761236 0.852605 Si\n0.830229 0.754782 0.518065 Si\n0.824828 0.763443 0.182094 Si\n0.915112 0.486571 0.946641 Si\n0.909661 0.486845 0.280352 Si\n0.910694 0.173143 0.846530 Si\n0.919184 0.173868 0.515085 Si\n0.915539 0.174723 0.176537 Si\n0.512426 0.432559 0.943992 Si\n0.513854 0.418709 0.614205 Si\n0.516672 0.426127 0.280957 Si\n0.569802 0.083044 0.944394 Si\n0.572462 0.082681 0.613945 Si\n0.754105 0.827111 0.685761 Si\n0.750148 0.825506 0.353013 Si\n0.749365 0.833161 0.015838 Si\n0.485804 0.914876 0.782370 Si\n0.489212 0.915245 0.448567 Si\n0.491073 0.924887 0.109830 Si\n0.256096 0.091639 0.849284 Si\n0.251038 0.079420 0.515885 Si\n0.252965 0.083698 0.182978 Si\n0.167992 0.913186 0.685199 Si\n0.162789 0.915532 0.012842 Si\n0.167157 0.912322 0.347750 Si\n0.439572 0.515905 0.780253 Si\n0.434932 0.509369 0.447071 Si\n0.996883 0.983744 0.679325 N\n0.994536 0.981946 0.350113 N\n0.684589 0.682749 0.932651 N\n0.675803 0.673945 0.600686 N\n0.669579 0.683340 0.266731 N\n0.995838 0.328581 0.924257 N\n0.017389 0.334606 0.592253 N\n0.004745 0.337275 0.259484 N\n0.667413 0.334652 0.957730 N\n0.651441 0.317493 0.635951 N\n0.674917 0.349961 0.306534 N\n0.396164 0.345608 0.851076 N\n0.390621 0.339009 0.522876 N\n0.387460 0.336990 0.195978 N\n0.653084 0.039156 0.854968 N\n0.655458 0.038373 0.525394 N\n0.659247 0.041318 0.186276 N\n0.598693 0.936055 0.686062 N\n0.596673 0.928234 0.358435 N\n0.605979 0.952470 0.019689 N\n0.691992 0.682987 0.767930 N\n0.685333 0.677301 0.436558 N\n0.692736 0.694359 0.100288 N\n0.320493 0.008204 0.932081 N\n0.318097 0.987583 0.598733 N\n0.314086 0.986447 0.265967 N\n0.317509 0.998453 0.767281 N\n0.312178 0.988544 0.434632 N\n0.310378 0.996200 0.099552 N\n0.346334 0.668645 0.795544 N\n0.340121 0.681505 0.138210 N\n0.341102 0.665240 0.474595 N\n0.003295 0.006347 0.847141 N\n0.000821 0.999545 0.517055 N\n0.002484 0.005933 0.185771 N\n0.994350 0.990783 0.011832 N\n0.354362 0.413886 0.354530 N\n0.355983 0.410955 0.685590 N\n0.353123 0.391648 0.015028 N\n0.072886 0.666529 0.684364 N\n0.067597 0.658795 0.347294 N\n0.046283 0.662772 0.014013 N\n0.976378 0.306519 0.764377 N\n0.997398 0.316644 0.098791 N\n0.981485 0.303821 0.432960 N\n0.950955 0.624449 0.858033 O\n0.948574 0.623471 0.523070 O\n0.941093 0.620245 0.194586 O\n",
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{
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{
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"structure_string": "Th4 Se8 O28\n1.0\n9.667370 0.000000 0.000000\n0.000000 7.141572 0.000000\n0.000000 2.104415 8.921054\nTh Se O\n4 8 28\ndirect\n0.460430 0.207770 0.134154 Th\n0.039570 0.207770 0.634154 Th\n0.539570 0.792230 0.865846 Th\n0.960430 0.792230 0.365846 Th\n0.595866 0.672188 0.248640 Se\n0.904134 0.672188 0.748640 Se\n0.182064 0.879058 0.017514 Se\n0.682064 0.120942 0.482486 Se\n0.404134 0.327812 0.751360 Se\n0.317936 0.879058 0.517514 Se\n0.817936 0.120942 0.982486 Se\n0.095866 0.327812 0.251360 Se\n0.085561 0.953585 0.865082 O\n0.810188 0.254250 0.525021 O\n0.940382 0.895961 0.624986 O\n0.939203 0.550617 0.607183 O\n0.414439 0.953585 0.365082 O\n0.060797 0.449383 0.392817 O\n0.773209 0.663110 0.257145 O\n0.689812 0.254250 0.025021 O\n0.912592 0.269113 0.851740 O\n0.310188 0.745750 0.974979 O\n0.726791 0.663110 0.757145 O\n0.273209 0.336890 0.242855 O\n0.264830 0.059853 0.592426 O\n0.764830 0.940147 0.907574 O\n0.059618 0.104039 0.375014 O\n0.189812 0.745750 0.474979 O\n0.439203 0.449383 0.892817 O\n0.087408 0.730887 0.148260 O\n0.412592 0.730887 0.648260 O\n0.559618 0.895961 0.124986 O\n0.587408 0.269113 0.351740 O\n0.560797 0.550617 0.107183 O\n0.440382 0.104039 0.875014 O\n0.585561 0.046415 0.634918 O\n0.735170 0.940147 0.407574 O\n0.914439 0.046415 0.134918 O\n0.235170 0.059853 0.092426 O\n0.226791 0.336890 0.742855 O\n",
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"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
"energy_per_atom": -1.6257329740666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.85994611000004,
"band_gap": 0.5787,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"id": "mp-560545",
"created_at": "2022-09-04T14:46:15.956666Z",
"structure_string": "Na4 Ca2 As8 O24\n1.0\n10.131248 0.000000 0.000000\n0.000000 10.131248 0.000000\n0.000000 0.000000 5.239611\nNa Ca As O\n4 2 8 24\ndirect\n0.750000 0.250000 0.000000 Na\n0.250000 0.250000 0.000000 Na\n0.250000 0.750000 0.000000 Na\n0.750000 0.750000 0.000000 Na\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.727080 0.500000 As\n0.772920 0.500000 0.500000 As\n0.500000 0.772920 0.500000 As\n0.727080 0.000000 0.500000 As\n0.500000 0.227080 0.500000 As\n0.000000 0.272920 0.500000 As\n0.272920 0.000000 0.500000 As\n0.227080 0.500000 0.500000 As\n0.884137 0.615863 0.348138 O\n0.194438 0.928417 0.743931 O\n0.615863 0.884137 0.651862 O\n0.694438 0.571583 0.743931 O\n0.305562 0.428417 0.743931 O\n0.928417 0.805562 0.743931 O\n0.615863 0.115863 0.348138 O\n0.305562 0.571583 0.256069 O\n0.571583 0.305562 0.743931 O\n0.071583 0.805562 0.256069 O\n0.571583 0.694438 0.256069 O\n0.884137 0.384137 0.651862 O\n0.928417 0.194438 0.256069 O\n0.384137 0.115863 0.651862 O\n0.071583 0.194438 0.743931 O\n0.428417 0.305562 0.256069 O\n0.428417 0.694438 0.743931 O\n0.805562 0.071583 0.743931 O\n0.115863 0.615863 0.651862 O\n0.805562 0.928417 0.256069 O\n0.194438 0.071583 0.256069 O\n0.115863 0.384137 0.348138 O\n0.694438 0.428417 0.256069 O\n0.384137 0.884137 0.348138 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Ca",
"As",
"O"
],
"chemical_system": "As-Ca-Na-O",
"density": 3.567665596249697,
"density_atomic": 0.0706575636608837,
"volume": 537.8051270261523,
"volume_molar": 8.522995201055709,
"formula_full": "Na4 Ca2 As8 O24",
"formula_reduced": "Na2Ca(AsO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -242.6238845,
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"band_gap": 2.6021,
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"updated_at": "2021-11-28T01:37:29.373000Z",
"spacegroup": 125
}
]
}