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{
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{
"id": "mp-736330",
"created_at": "2022-09-04T14:44:55.429202Z",
"structure_string": "Fe1 Ge4 H24 C8 S10 N2\n1.0\n-4.790718 4.790718 7.312322\n4.790718 -4.790718 7.312322\n4.790718 4.790718 -7.312322\nFe Ge H C S N\n1 4 24 8 10 2\ndirect\n0.750000 0.250000 0.500000 Fe\n0.976053 0.732043 0.887507 Ge\n0.844537 0.088547 0.112493 Ge\n0.911453 0.023947 0.755990 Ge\n0.267957 0.155463 0.244010 Ge\n0.417705 0.519578 0.770644 H\n0.748934 0.647061 0.229356 H\n0.352939 0.582295 0.101873 H\n0.480422 0.251066 0.898127 H\n0.323236 0.616367 0.897258 H\n0.719109 0.425978 0.102742 H\n0.574022 0.676764 0.293131 H\n0.383633 0.280891 0.706869 H\n0.534763 0.714741 0.012597 H\n0.702144 0.522167 0.987403 H\n0.477833 0.465237 0.179977 H\n0.285259 0.297856 0.820023 H\n0.257808 0.919058 0.431876 H\n0.487182 0.825932 0.568124 H\n0.174068 0.742192 0.661250 H\n0.080942 0.512818 0.338750 H\n0.101584 0.914554 0.468317 H\n0.446237 0.633267 0.531683 H\n0.366733 0.898416 0.812970 H\n0.085446 0.553763 0.187030 H\n0.315553 0.012194 0.674573 H\n0.337621 0.640980 0.325427 H\n0.359020 0.684447 0.696641 H\n0.987806 0.662379 0.303359 H\n0.438835 0.595497 0.913570 C\n0.681928 0.525265 0.086430 C\n0.474735 0.561165 0.156662 C\n0.404503 0.318072 0.843338 C\n0.229688 0.910476 0.519557 C\n0.390918 0.710131 0.480443 C\n0.289869 0.770312 0.680787 C\n0.089524 0.609082 0.319213 C\n0.249464 0.886276 0.135270 S\n0.751006 0.114193 0.864730 S\n0.885807 0.750536 0.636813 S\n0.113724 0.248994 0.363187 S\n0.817515 0.817515 0.000000 S\n0.182485 0.182485 0.000000 S\n0.976076 0.475023 0.794112 S\n0.680911 0.181964 0.205888 S\n0.818035 0.023924 0.498946 S\n0.524977 0.319089 0.501054 S\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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"elements": [
"Fe",
"Ge",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Fe-Ge-H-N-S",
"density": 2.016850754353999,
"density_atomic": 0.07299272319945752,
"volume": 671.2997933520608,
"volume_molar": 8.250330301479636,
"formula_full": "Fe1 Ge4 H24 C8 S10 N2",
"formula_reduced": "FeGe4H24C8(S5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -255.7501716,
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"updated_at": "2021-11-28T01:36:46.273000Z",
"spacegroup": 82
},
{
"id": "mp-1044922",
"created_at": "2022-09-04T14:44:18.053096Z",
"structure_string": "Al4 V13 Si2 Sb2 O28\n1.0\n5.621003 0.000000 0.000000\n1.587328 8.794420 0.000000\n2.761606 0.081708 11.786271\nAl V Si Sb O\n4 13 2 2 28\ndirect\n0.503269 0.328642 0.434877 Al\n0.062573 0.672386 0.434509 Al\n0.494489 0.673371 0.564445 Al\n0.941179 0.326690 0.566045 Al\n0.371657 0.358015 0.710947 V\n0.208049 0.648283 0.138092 V\n0.921352 0.641092 0.710300 V\n0.629393 0.640754 0.289493 V\n0.790425 0.351133 0.861170 V\n0.285401 0.001272 0.425059 V\n0.652478 0.351969 0.137777 V\n0.001335 0.999937 0.998656 V\n0.428446 0.998219 0.147463 V\n0.344869 0.648704 0.862324 V\n0.078256 0.359218 0.291671 V\n0.571183 0.001314 0.853468 V\n0.711808 0.000180 0.573645 V\n0.762689 0.685417 0.999350 Si\n0.234786 0.314815 0.001123 Si\n0.859640 0.000122 0.279732 Sb\n0.137116 0.998445 0.716689 Sb\n0.017391 0.609678 0.303253 O\n0.378404 0.626287 0.448365 O\n0.056714 0.649547 0.999697 O\n0.681476 0.872709 0.999535 O\n0.626511 0.367059 0.551225 O\n0.982599 0.392037 0.696977 O\n0.418037 0.878922 0.560997 O\n0.559617 0.122751 0.432518 O\n0.317940 0.127459 0.001937 O\n0.711785 0.113600 0.134706 O\n0.605135 0.609406 0.115332 O\n0.678117 0.392163 0.303425 O\n0.014109 0.121003 0.566251 O\n0.147765 0.886346 0.137000 O\n0.275620 0.390148 0.117355 O\n0.941440 0.349311 0.000117 O\n0.849714 0.113883 0.864096 O\n0.287304 0.885082 0.867890 O\n0.009524 0.878912 0.435085 O\n0.531586 0.878763 0.280119 O\n0.462356 0.121437 0.722392 O\n0.720039 0.609569 0.883714 O\n0.823174 0.878298 0.719491 O\n0.823754 0.633290 0.550643 O\n0.392928 0.390946 0.885357 O\n0.182747 0.120254 0.288362 O\n0.323851 0.608280 0.696243 O\n0.173049 0.372649 0.449884 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
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"V",
"Si",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb-Si-V",
"density": 4.32591127009315,
"density_atomic": 0.08410051161494458,
"volume": 582.6361702096084,
"volume_molar": 7.1606469976930205,
"formula_full": "Al4 V13 Si2 Sb2 O28",
"formula_reduced": "Al4V13Si2(SbO14)2",
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"energy": -411.30881212,
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"updated_at": "2021-11-28T01:36:25.714000Z",
"spacegroup": 1
},
{
"id": "mp-1205126",
"created_at": "2022-09-04T14:43:52.329020Z",
"structure_string": "Ba9 Pr6 Br34\n1.0\n-6.021133 6.021133 11.518488\n6.021133 -6.021133 11.518488\n6.021133 6.021133 -11.518488\nBa Pr Br\n9 6 34\ndirect\n0.000000 0.000000 0.000000 Ba\n0.158620 0.705039 0.179354 Ba\n0.525685 0.979266 0.820646 Ba\n0.979266 0.158620 0.453581 Ba\n0.705039 0.525685 0.546419 Ba\n0.841380 0.294961 0.820646 Ba\n0.474315 0.020734 0.179354 Ba\n0.020734 0.841380 0.546419 Ba\n0.294961 0.474315 0.453581 Ba\n0.687601 0.687601 0.000000 Pr\n0.312399 0.312399 0.000000 Pr\n0.178218 0.608027 0.786246 Pr\n0.821782 0.391973 0.213754 Pr\n0.391973 0.178218 0.570191 Pr\n0.608027 0.821782 0.429809 Pr\n0.921833 0.421833 0.500000 Br\n0.421833 0.921833 0.500000 Br\n0.078167 0.578167 0.500000 Br\n0.578167 0.078167 0.500000 Br\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.004006 0.708001 0.873591 Br\n0.834410 0.130415 0.126409 Br\n0.130415 0.004006 0.296004 Br\n0.708001 0.834410 0.703996 Br\n0.995994 0.291999 0.126409 Br\n0.165590 0.869585 0.873591 Br\n0.869585 0.995994 0.703996 Br\n0.291999 0.165590 0.296004 Br\n0.954759 0.851012 0.284913 Br\n0.566099 0.669846 0.715087 Br\n0.669846 0.954759 0.103747 Br\n0.851012 0.566099 0.896253 Br\n0.045241 0.148988 0.715087 Br\n0.433901 0.330154 0.284913 Br\n0.330154 0.045241 0.896253 Br\n0.148988 0.433901 0.103747 Br\n0.357223 0.781753 0.138977 Br\n0.642777 0.218247 0.861023 Br\n0.218247 0.357223 0.575470 Br\n0.781753 0.642777 0.424530 Br\n0.550441 0.411183 0.716832 Br\n0.694351 0.833609 0.283168 Br\n0.833609 0.550441 0.139258 Br\n0.411183 0.694351 0.860742 Br\n0.449559 0.588817 0.283168 Br\n0.305649 0.166391 0.716832 Br\n0.166391 0.449559 0.860742 Br\n0.588817 0.305649 0.139258 Br\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Pr",
"Br"
],
"chemical_system": "Ba-Br-Pr",
"density": 4.769894133171995,
"density_atomic": 0.029334870391121898,
"volume": 1670.3670187283217,
"volume_molar": 20.528949607435734,
"formula_full": "Ba9 Pr6 Br34",
"formula_reduced": "Ba9Pr6Br34",
"formula_anonymous": "A6B9C34",
"energy": -219.79731157,
"energy_per_atom": -4.485659419795918,
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"updated_at": "2021-11-28T01:36:21.662000Z",
"spacegroup": 87
},
{
"id": "mp-1200158",
"created_at": "2022-09-04T14:43:38.982209Z",
"structure_string": "K2 Ba1 Na2 Ti4 Si8 O32\n1.0\n7.043110 7.218483 0.000000\n-7.043110 7.218483 0.000000\n0.000000 3.659329 6.963217\nK Ba Na Ti Si O\n2 1 2 4 8 32\ndirect\n0.581472 0.581472 0.687529 K\n0.419942 0.419942 0.297173 K\n0.913058 0.913058 0.367179 Ba\n0.689182 0.190361 0.967584 Na\n0.190361 0.689182 0.967584 Na\n0.993687 0.478958 0.501964 Ti\n0.478958 0.993687 0.501964 Ti\n0.232042 0.776003 0.497218 Ti\n0.776003 0.232042 0.497218 Ti\n0.889795 0.666076 0.808448 Si\n0.666076 0.889795 0.808448 Si\n0.318095 0.101790 0.190367 Si\n0.101790 0.318095 0.190367 Si\n0.788809 0.566484 0.249445 Si\n0.566484 0.788809 0.249445 Si\n0.439927 0.218264 0.739064 Si\n0.218264 0.439927 0.739064 Si\n0.028135 0.775417 0.654502 O\n0.775417 0.028135 0.654502 O\n0.203658 0.961654 0.313034 O\n0.961654 0.203658 0.313034 O\n0.117900 0.681364 0.390034 O\n0.681364 0.117900 0.390034 O\n0.312534 0.883145 0.597290 O\n0.883145 0.312534 0.597290 O\n0.751609 0.397490 0.308146 O\n0.397490 0.751609 0.308146 O\n0.607203 0.249057 0.699384 O\n0.249057 0.607203 0.699384 O\n0.858177 0.602428 0.390488 O\n0.602428 0.858177 0.390488 O\n0.416029 0.145306 0.594742 O\n0.145306 0.416029 0.594742 O\n0.636419 0.636419 0.271531 O\n0.374795 0.374795 0.696418 O\n0.894781 0.637878 0.023286 O\n0.637878 0.894781 0.023286 O\n0.362152 0.122506 0.963476 O\n0.122506 0.362152 0.963476 O\n0.749985 0.749985 0.780653 O\n0.244094 0.244094 0.222408 O\n0.889802 0.526690 0.747525 O\n0.526690 0.889802 0.747525 O\n0.457826 0.092851 0.253726 O\n0.092851 0.457826 0.253726 O\n0.141390 0.843399 0.140287 O\n0.843399 0.141390 0.140287 O\n0.688420 0.425961 0.982194 O\n0.425961 0.688420 0.982194 O\n",
"nsites": 49,
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"elements": [
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],
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"volume": 708.0278398717566,
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"formula_full": "K2 Ba1 Na2 Ti4 Si8 O32",
"formula_reduced": "K2BaNa2Ti4(SiO4)8",
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"updated_at": "2021-11-28T01:36:14.303000Z",
"spacegroup": 8
},
{
"id": "mp-676252",
"created_at": "2022-09-04T14:43:34.254561Z",
"structure_string": "Li9 Ru10 O30\n1.0\n7.980283 0.000000 0.000000\n3.528952 8.484667 0.000000\n2.528458 0.572035 9.215837\nLi Ru O\n9 10 30\ndirect\n0.596819 0.700952 0.601755 Li\n0.195702 0.901304 0.205191 Li\n0.804298 0.098696 0.794809 Li\n0.403181 0.299048 0.398245 Li\n0.702721 0.898580 0.201493 Li\n0.000000 0.500000 0.000000 Li\n0.297279 0.101420 0.798507 Li\n0.898460 0.303233 0.400246 Li\n0.101540 0.696767 0.599754 Li\n0.783626 0.770846 0.809841 Ru\n0.387326 0.966663 0.411272 Ru\n0.016902 0.831277 0.987141 Ru\n0.983098 0.168723 0.012859 Ru\n0.612674 0.033337 0.588728 Ru\n0.581116 0.373764 0.611748 Ru\n0.216374 0.229154 0.190159 Ru\n0.206233 0.565266 0.193908 Ru\n0.793767 0.434734 0.806092 Ru\n0.418884 0.626236 0.388252 Ru\n0.798513 0.819645 0.599248 O\n0.995451 0.844901 0.785841 O\n0.231659 0.841518 0.431520 O\n0.573125 0.753190 0.374169 O\n0.399881 0.014819 0.200918 O\n0.597887 0.043481 0.386698 O\n0.802040 0.761337 0.011493 O\n0.011629 0.778162 0.196727 O\n0.827319 0.043412 0.037563 O\n0.172681 0.956588 0.962437 O\n0.988371 0.221838 0.803273 O\n0.197960 0.238663 0.988507 O\n0.402113 0.956519 0.613302 O\n0.600119 0.985181 0.799082 O\n0.426875 0.246810 0.625831 O\n0.768341 0.158482 0.568480 O\n0.610175 0.417120 0.395291 O\n0.783933 0.450303 0.598155 O\n0.004549 0.155099 0.214159 O\n0.201487 0.180355 0.400752 O\n0.037337 0.445564 0.225451 O\n0.374575 0.348316 0.166610 O\n0.196349 0.621631 0.991570 O\n0.398995 0.646510 0.190186 O\n0.601005 0.353490 0.809814 O\n0.803651 0.378369 0.008430 O\n0.625425 0.651684 0.833390 O\n0.962663 0.554436 0.774549 O\n0.216067 0.549697 0.401845 O\n0.389825 0.582880 0.604709 O\n",
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"elements": [
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"Ru",
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],
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"volume": 624.0047271149906,
"volume_molar": 7.669070003248698,
"formula_full": "Li9 Ru10 O30",
"formula_reduced": "Li9(RuO3)10",
"formula_anonymous": "A9B10C30",
"energy": -335.13324912,
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"updated_at": "2021-11-28T01:36:28.624000Z",
"spacegroup": 2
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{
"id": "mp-1228057",
"created_at": "2022-09-04T14:43:21.260420Z",
"structure_string": "Ba1 Na4 Ti2 Si10 B2 O30\n1.0\n7.302542 0.000000 0.000000\n-0.245013 9.873942 0.000000\n-0.280437 -4.908260 8.571210\nBa Na Ti Si B O\n1 4 2 10 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.505871 0.276680 0.722071 Na\n0.494129 0.723320 0.277929 Na\n0.502117 0.698303 0.697343 Na\n0.497883 0.301697 0.302657 Na\n0.504307 0.915683 0.085821 Ti\n0.495693 0.084317 0.914179 Ti\n0.808337 0.620972 0.924997 Si\n0.809886 0.936537 0.628362 Si\n0.191663 0.379028 0.075003 Si\n0.190114 0.063463 0.371638 Si\n0.233571 0.588967 0.924253 Si\n0.233662 0.910541 0.582328 Si\n0.766429 0.411033 0.075747 Si\n0.766338 0.089459 0.417672 Si\n0.801713 0.588044 0.426879 Si\n0.198287 0.411956 0.573121 Si\n0.788602 0.422149 0.594585 B\n0.211398 0.577851 0.405415 B\n0.781457 0.566855 0.056440 O\n0.782720 0.063853 0.570756 O\n0.218543 0.433145 0.943560 O\n0.217280 0.936147 0.429244 O\n0.983688 0.413471 0.588732 O\n0.016312 0.586529 0.411268 O\n0.731527 0.476855 0.756152 O\n0.730137 0.765230 0.484334 O\n0.268473 0.523145 0.243848 O\n0.269863 0.234770 0.515666 O\n0.031617 0.663086 0.929935 O\n0.031751 0.928425 0.661842 O\n0.968383 0.336914 0.070065 O\n0.968249 0.071575 0.338158 O\n0.695821 0.267165 0.487165 O\n0.694590 0.477562 0.254845 O\n0.304179 0.732835 0.512835 O\n0.305410 0.522438 0.745155 O\n0.722120 0.533673 0.545193 O\n0.277880 0.466327 0.454807 O\n0.375639 0.907457 0.907944 O\n0.624361 0.092543 0.092056 O\n0.713098 0.783968 0.970213 O\n0.714527 0.973340 0.787395 O\n0.286902 0.216032 0.029787 O\n0.285473 0.026660 0.212605 O\n0.379600 0.716182 0.048672 O\n0.377870 0.038867 0.711428 O\n0.620400 0.283818 0.951328 O\n0.622130 0.961133 0.288572 O\n",
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"volume": 618.0260355961877,
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"formula_full": "Ba1 Na4 Ti2 Si10 B2 O30",
"formula_reduced": "BaNa4Ti2Si10(BO15)2",
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"spacegroup": 2
},
{
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