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{
"id": "mp-1194009",
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"structure_string": "Mg1 U8 Se17\n1.0\n6.844311 4.376311 -1.450839\n6.844311 -4.376311 -1.450839\n0.006253 0.000000 -10.988146\nMg U Se\n1 8 17\ndirect\n0.000000 0.000000 0.000000 Mg\n0.182055 0.697076 0.699537 U\n0.697076 0.182055 0.699537 U\n0.817945 0.302924 0.300463 U\n0.302924 0.817945 0.300463 U\n0.798741 0.798741 0.460140 U\n0.201259 0.201259 0.539860 U\n0.320175 0.320175 0.011228 U\n0.679825 0.679825 0.988772 U\n0.181027 0.565256 0.464666 Se\n0.565256 0.181027 0.464666 Se\n0.818973 0.434744 0.535334 Se\n0.434744 0.818973 0.535334 Se\n0.056092 0.671315 0.963904 Se\n0.671315 0.056092 0.963904 Se\n0.943908 0.328685 0.036096 Se\n0.328685 0.943908 0.036096 Se\n0.786368 0.786368 0.723331 Se\n0.213632 0.213632 0.276669 Se\n0.940620 0.940620 0.234286 Se\n0.059380 0.059380 0.765714 Se\n0.699834 0.699834 0.247899 Se\n0.300166 0.300166 0.752101 Se\n0.479344 0.479344 0.171218 Se\n0.520656 0.520656 0.828782 Se\n0.000000 0.000000 0.500000 Se\n",
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{
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"structure_string": "Li4 V4 P8 H4 O32\n1.0\n7.460577 0.000000 0.000000\n-0.012647 7.982478 0.000000\n-2.487387 -0.027867 9.421727\nLi V P H O\n4 4 8 4 32\ndirect\n0.652063 0.629604 0.052925 Li\n0.144625 0.869527 0.290002 Li\n0.854505 0.127791 0.704948 Li\n0.351588 0.369029 0.950060 Li\n0.006799 0.488165 0.254978 V\n0.497312 0.000202 0.500985 V\n0.997268 0.508813 0.746124 V\n0.498438 0.999736 0.999306 V\n0.265106 0.653944 0.063289 P\n0.230690 0.148813 0.181834 P\n0.760598 0.849228 0.312083 P\n0.734142 0.347761 0.437272 P\n0.268653 0.648394 0.565150 P\n0.233313 0.147873 0.687918 P\n0.765996 0.846182 0.816909 P\n0.737576 0.343662 0.937335 P\n0.513636 0.487219 0.270158 H\n0.988864 0.993144 0.485181 H\n0.492345 0.508365 0.740517 H\n0.994599 0.994286 0.991637 H\n0.846648 0.446203 0.071264 O\n0.315604 0.829036 0.020610 O\n0.357710 0.173402 0.078075 O\n0.440504 0.549987 0.121285 O\n0.650973 0.948522 0.180444 O\n0.808998 0.676300 0.261123 O\n0.059299 0.042187 0.120446 O\n0.140086 0.668698 0.168037 O\n0.859831 0.327891 0.335268 O\n0.947232 0.939520 0.379251 O\n0.179758 0.325247 0.223881 O\n0.340614 0.050921 0.314396 O\n0.554016 0.445193 0.373914 O\n0.639009 0.842202 0.418657 O\n0.685043 0.177251 0.493307 O\n0.849467 0.444384 0.571280 O\n0.156053 0.549744 0.430396 O\n0.315784 0.818775 0.506907 O\n0.362341 0.154968 0.584108 O\n0.447240 0.553888 0.634256 O\n0.658444 0.946559 0.686205 O\n0.820225 0.671762 0.774817 O\n0.052086 0.060402 0.618623 O\n0.137091 0.670826 0.662882 O\n0.862514 0.327422 0.832929 O\n0.939970 0.953949 0.877511 O\n0.195457 0.323760 0.741448 O\n0.348348 0.049202 0.820066 O\n0.561734 0.447839 0.878379 O\n0.642766 0.823690 0.922759 O\n0.683393 0.169678 0.979806 O\n0.153642 0.553157 0.929056 O\n",
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"elements": [
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"H",
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],
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"volume": 561.100510042659,
"volume_molar": 6.498127407662859,
"formula_full": "Li4 V4 P8 H4 O32",
"formula_reduced": "LiVP2HO8",
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"spacegroup": 1
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{
"id": "mp-937876",
"created_at": "2022-09-04T14:45:08.316516Z",
"structure_string": "Re12 Pb12 O40\n1.0\n-3.732078 3.732078 15.919134\n3.732078 -3.732078 15.919134\n3.732078 3.732078 -15.919134\nRe Pb O\n12 12 40\ndirect\n0.456725 0.206681 0.749956 Re\n0.456681 0.206725 0.249956 Re\n0.793275 0.043231 0.249956 Re\n0.793275 0.543319 0.750044 Re\n0.956769 0.206725 0.750044 Re\n0.125000 0.375000 0.250000 Re\n0.125000 0.875000 0.750000 Re\n0.293231 0.543275 0.749956 Re\n0.456725 0.706769 0.250044 Re\n0.793319 0.543275 0.250044 Re\n0.625000 0.875000 0.750000 Re\n0.125000 0.875000 0.250000 Re\n0.789101 0.038182 0.750919 Pb\n0.287263 0.038182 0.249081 Pb\n0.125000 0.375000 0.750000 Pb\n0.625000 0.375000 0.250000 Pb\n0.460899 0.711818 0.749081 Pb\n0.961818 0.210899 0.249081 Pb\n0.625000 0.875000 0.250000 Pb\n0.625000 0.375000 0.750000 Pb\n0.962737 0.711818 0.250919 Pb\n0.288182 0.539101 0.250919 Pb\n0.961818 0.712737 0.750919 Pb\n0.288182 0.037263 0.749081 Pb\n0.223220 0.106177 0.497787 O\n0.324278 0.324278 0.000000 O\n0.608390 0.106177 0.882957 O\n0.556532 0.056532 0.113064 O\n0.556532 0.443468 0.500000 O\n0.812845 0.312845 0.500000 O\n0.675722 0.675722 0.000000 O\n0.687155 0.187155 0.500000 O\n0.943468 0.056532 0.500000 O\n0.943468 0.443468 0.886936 O\n0.893823 0.391610 0.117043 O\n0.975433 0.358390 0.002213 O\n0.893823 0.776780 0.502213 O\n0.143421 0.643421 0.500000 O\n0.230090 0.230090 0.000000 O\n0.106579 0.106579 0.000000 O\n0.019910 0.519910 0.500000 O\n0.274567 0.391610 0.497787 O\n0.356177 0.358390 0.382957 O\n0.274567 0.776780 0.882957 O\n0.223220 0.725433 0.117043 O\n0.306532 0.306532 0.613064 O\n0.306532 0.693468 0.000000 O\n0.480090 0.980090 0.500000 O\n0.574278 0.074278 0.500000 O\n0.562845 0.562845 0.000000 O\n0.437155 0.437155 0.000000 O\n0.353385 0.853385 0.500000 O\n0.608390 0.725433 0.502213 O\n0.693468 0.306532 0.000000 O\n0.693468 0.693468 0.386936 O\n0.641610 0.643823 0.617043 O\n0.641610 0.024567 0.997787 O\n0.893421 0.893421 0.000000 O\n0.925722 0.425722 0.500000 O\n0.769910 0.769910 0.000000 O\n0.026780 0.643823 0.002213 O\n0.026780 0.024567 0.382957 O\n0.975433 0.973220 0.617043 O\n0.356177 0.973220 0.997787 O\n",
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"elements": [
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],
"chemical_system": "O-Pb-Re",
"density": 10.036971931004272,
"density_atomic": 0.07216043132609609,
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"formula_full": "Re12 Pb12 O40",
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"updated_at": "2021-11-28T01:36:54.542000Z",
"spacegroup": 44
},
{
"id": "mp-1147523",
"created_at": "2022-09-04T14:45:11.217995Z",
"structure_string": "Ba4 Cu3 Re1 O12\n1.0\n-4.084406 4.084406 4.084406\n4.084406 -4.084406 4.084406\n4.084406 4.084406 -4.084406\nBa Cu Re O\n4 3 1 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Re\n0.250000 0.750000 0.500000 O\n0.768051 0.000000 0.768051 O\n0.000000 0.768051 0.768051 O\n0.000000 0.231949 0.231949 O\n0.231949 0.231949 0.000000 O\n0.231949 0.000000 0.231949 O\n0.768051 0.768051 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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"formula_full": "Ba4 Cu3 Re1 O12",
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{
"id": "mp-731858",
"created_at": "2022-09-04T14:45:03.943381Z",
"structure_string": "W4 N10 Cl12\n1.0\n8.094867 0.000000 0.000000\n-3.145234 -7.680575 0.000000\n0.966609 2.913845 -9.849478\nW N Cl\n4 10 12\ndirect\n0.652660 0.234101 0.737790 W\n0.347340 0.765899 0.262210 W\n0.431227 0.722498 0.597542 W\n0.568773 0.277502 0.402458 W\n0.713434 0.121817 0.920927 N\n0.286566 0.878183 0.079073 N\n0.807844 0.035986 0.902008 N\n0.192156 0.964014 0.097992 N\n0.900007 0.950740 0.882058 N\n0.099993 0.049260 0.117942 N\n0.610039 0.289661 0.595510 N\n0.389961 0.710339 0.404490 N\n0.538332 0.957078 0.662464 N\n0.461668 0.042922 0.337536 N\n0.914729 0.191101 0.657993 Cl\n0.085271 0.808899 0.342007 Cl\n0.384278 0.199266 0.848772 Cl\n0.615722 0.800734 0.151228 Cl\n0.804456 0.514793 0.885223 Cl\n0.195544 0.485207 0.114777 Cl\n0.698157 0.665217 0.514403 Cl\n0.301843 0.334783 0.485597 Cl\n0.139056 0.694796 0.633656 Cl\n0.860944 0.305204 0.366344 Cl\n0.445147 0.636659 0.789224 Cl\n0.554853 0.363341 0.210776 Cl\n",
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{
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"structure_string": "Sn4 C16 N12 O28\n1.0\n8.298085 0.000000 0.000000\n0.695470 12.125839 0.000000\n0.237159 1.457520 12.144689\nSn C N O\n4 16 12 28\ndirect\n0.306531 0.943598 0.311138 Sn\n0.693469 0.056402 0.688862 Sn\n0.685110 0.058773 0.188298 Sn\n0.314890 0.941227 0.811702 Sn\n0.022971 0.199982 0.564056 C\n0.977029 0.800018 0.435944 C\n0.537928 0.046401 0.459677 C\n0.462072 0.953599 0.540323 C\n0.989862 0.273556 0.291969 C\n0.010138 0.726444 0.708031 C\n0.355633 0.400651 0.206535 C\n0.644367 0.599349 0.793465 C\n0.420419 0.007364 0.033957 C\n0.579581 0.992636 0.966043 C\n0.469565 0.347189 0.940239 C\n0.530435 0.652811 0.059761 C\n0.332156 0.424174 0.569474 C\n0.667844 0.575826 0.430526 C\n0.956587 0.333719 0.990302 C\n0.043413 0.666281 0.009698 C\n0.275234 0.437201 0.455786 N\n0.724766 0.562799 0.544214 N\n0.345516 0.345000 0.489205 N\n0.654484 0.655000 0.510795 N\n0.352590 0.455861 0.658289 N\n0.647410 0.544139 0.341711 N\n0.904346 0.382973 0.060947 N\n0.095654 0.617027 0.939053 N\n0.010713 0.290268 0.898227 N\n0.989287 0.709732 0.101773 N\n0.057287 0.197011 0.887792 N\n0.942713 0.802989 0.112208 N\n0.084240 0.126676 0.520632 O\n0.915760 0.873324 0.479368 O\n0.479172 0.064464 0.362030 O\n0.520828 0.935536 0.637970 O\n0.073623 0.212823 0.244831 O\n0.926377 0.787177 0.755169 O\n0.349980 0.902401 0.506313 O\n0.650020 0.097599 0.493687 O\n0.443275 0.322334 0.230462 O\n0.556725 0.677666 0.769538 O\n0.431314 0.049831 0.124761 O\n0.568686 0.950169 0.875239 O\n0.563595 0.272772 0.965469 O\n0.436405 0.727228 0.034531 O\n0.707818 0.021855 0.003490 O\n0.292182 0.978145 0.996510 O\n0.908389 0.333123 0.341454 O\n0.091611 0.666877 0.658546 O\n0.960385 0.273688 0.606200 O\n0.039615 0.726312 0.393800 O\n0.265892 0.478015 0.182609 O\n0.734108 0.521985 0.817391 O\n0.374886 0.421815 0.917281 O\n0.625114 0.578185 0.082719 O\n0.497695 0.152139 0.737126 O\n0.502305 0.847861 0.262874 O\n0.336270 0.106379 0.746152 O\n0.663730 0.893621 0.253848 O\n",
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"formula_full": "Sn4 C16 N12 O28",
"formula_reduced": "SnC4N3O7",
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"energy": -440.14120046,
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{
"id": "mp-1217809",
"created_at": "2022-09-04T14:45:03.610281Z",
"structure_string": "Ta12 Ga3 Te8 Se16\n1.0\n-7.627842 0.000000 0.000000\n3.806947 6.710494 0.000000\n-0.003031 -0.233149 -18.786853\nTa Ga Te Se\n12 3 8 16\ndirect\n0.208574 0.798241 0.197014 Ta\n0.544123 0.471172 0.866979 Ta\n0.873803 0.131213 0.532073 Ta\n0.593274 0.805717 0.198288 Ta\n0.926264 0.472040 0.866391 Ta\n0.259074 0.138670 0.532533 Ta\n0.340423 0.681462 0.065939 Ta\n0.669037 0.345371 0.737090 Ta\n0.001494 0.011864 0.401487 Ta\n0.191104 0.396939 0.202513 Ta\n0.528046 0.059036 0.872212 Ta\n0.856521 0.729240 0.537193 Ta\n0.681062 0.327819 0.330087 Ga\n0.990397 0.983550 0.993596 Ga\n0.348532 0.661528 0.664003 Ga\n0.971839 0.482913 0.622188 Te\n0.304763 0.149187 0.287198 Te\n0.333803 0.663846 0.803295 Te\n0.666234 0.330257 0.469331 Te\n0.997666 0.995722 0.133844 Te\n0.180115 0.360745 0.954125 Te\n0.515605 0.031173 0.621806 Te\n0.849666 0.696959 0.286812 Te\n0.497930 0.490734 0.124050 Se\n0.831831 0.156192 0.792415 Se\n0.162686 0.823304 0.458327 Se\n0.986422 0.489279 0.120195 Se\n0.318604 0.154931 0.793291 Se\n0.648079 0.820268 0.455932 Se\n0.332608 0.664459 0.299002 Se\n0.666170 0.331262 0.967178 Se\n0.999483 0.997624 0.633439 Se\n0.515508 0.030825 0.120659 Se\n0.847777 0.698737 0.789322 Se\n0.179709 0.362804 0.455074 Se\n0.180724 0.813839 0.953644 Se\n0.517826 0.480063 0.621129 Se\n0.851493 0.147531 0.286588 Se\n0.631732 0.813486 0.953756 Se\n",
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"formula_full": "Ta12 Ga3 Te8 Se16",
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