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{
"id": "mp-631255",
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{
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{
"id": "mp-28898",
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"structure_string": "Ba6 C6 N12\n1.0\n5.051895 -7.594571 0.000000\n5.051895 7.594571 0.000000\n-6.365109 0.000000 6.533340\nBa C N\n6 6 12\ndirect\n0.250000 0.460142 0.039858 Ba\n0.039858 0.250000 0.460142 Ba\n0.460142 0.039858 0.250000 Ba\n0.750000 0.539858 0.960142 Ba\n0.960142 0.750000 0.539858 Ba\n0.539858 0.960142 0.750000 Ba\n0.750000 0.966281 0.533719 C\n0.250000 0.033719 0.466281 C\n0.466281 0.250000 0.033719 C\n0.033719 0.466281 0.250000 C\n0.533719 0.750000 0.966281 C\n0.966281 0.533719 0.750000 C\n0.848924 0.417690 0.559988 N\n0.417690 0.559988 0.848924 N\n0.940012 0.082310 0.651076 N\n0.559988 0.848924 0.417690 N\n0.082310 0.651076 0.940012 N\n0.651076 0.940012 0.082310 N\n0.151076 0.582310 0.440012 N\n0.582310 0.440012 0.151076 N\n0.440012 0.151076 0.582310 N\n0.917690 0.348924 0.059988 N\n0.348924 0.059988 0.917690 N\n0.059988 0.917690 0.348924 N\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ba-C-N",
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"density_atomic": 0.04787275533490904,
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"formula_full": "Ba6 C6 N12",
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"spacegroup": 167
},
{
"id": "mp-1024955",
"created_at": "2022-09-04T14:43:23.037074Z",
"structure_string": "Pr2 Ni2 Sb2\n1.0\n2.191645 -3.796040 0.000000\n2.191645 3.796040 0.000000\n0.000000 0.000000 8.344849\nPr Ni Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 6,
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"spacegroup": 194
},
{
"id": "mp-1224526",
"created_at": "2022-09-04T14:43:33.997509Z",
"structure_string": "K12 Sb4 H36 S16 O18\n1.0\n7.808793 0.000000 0.000000\n0.000000 12.926923 0.000000\n0.000000 0.096012 13.968853\nK Sb H S O\n12 4 36 16 18\ndirect\n0.193782 0.076693 0.896138 K\n0.692705 0.924000 0.603758 K\n0.307295 0.924000 0.103758 K\n0.806218 0.076693 0.396138 K\n0.671855 0.186820 0.811290 K\n0.172960 0.813308 0.687742 K\n0.827040 0.813308 0.187742 K\n0.328145 0.186820 0.311290 K\n0.879990 0.499723 0.683766 K\n0.383424 0.499322 0.823466 K\n0.616576 0.499322 0.323466 K\n0.120010 0.499723 0.183766 K\n0.247376 0.243437 0.645910 Sb\n0.745988 0.757391 0.855182 Sb\n0.254012 0.757391 0.355182 Sb\n0.752624 0.243437 0.145910 Sb\n0.333216 0.191879 0.103656 H\n0.832372 0.808744 0.396059 H\n0.167628 0.808744 0.896059 H\n0.666784 0.191879 0.603656 H\n0.420384 0.306953 0.975327 H\n0.918507 0.696331 0.524208 H\n0.081493 0.696331 0.024208 H\n0.579616 0.306953 0.475327 H\n0.574869 0.060454 0.016275 H\n0.074708 0.939667 0.483492 H\n0.925292 0.939667 0.983492 H\n0.425131 0.060454 0.516275 H\n0.294709 0.297620 0.885170 H\n0.792951 0.703957 0.614948 H\n0.207049 0.703957 0.114948 H\n0.705291 0.297620 0.385170 H\n0.251164 0.599747 0.580267 H\n0.746138 0.400619 0.920714 H\n0.253862 0.400619 0.420714 H\n0.748836 0.599747 0.080267 H\n0.611649 0.992362 0.925752 H\n0.111481 0.006902 0.574708 H\n0.888519 0.006902 0.074708 H\n0.388351 0.992362 0.425752 H\n0.304993 0.488784 0.610693 H\n0.798263 0.512182 0.890235 H\n0.201737 0.512182 0.390235 H\n0.695007 0.488784 0.110693 H\n0.137480 0.175451 0.087230 H\n0.636642 0.824078 0.413304 H\n0.363358 0.824078 0.913304 H\n0.862520 0.175451 0.587230 H\n0.929430 0.400428 0.491147 H\n0.070570 0.400428 0.991147 H\n0.924541 0.517451 0.460739 H\n0.075459 0.517451 0.960739 H\n0.091643 0.254700 0.501153 S\n0.590507 0.743514 0.997911 S\n0.409493 0.743514 0.497911 S\n0.908357 0.254700 0.001153 S\n0.079453 0.298727 0.775907 S\n0.582411 0.699146 0.724216 S\n0.417589 0.699146 0.224216 S\n0.920547 0.298727 0.275907 S\n0.332713 0.069706 0.672139 S\n0.836557 0.929467 0.826254 S\n0.163443 0.929467 0.326254 S\n0.667287 0.069706 0.172139 S\n0.499079 0.344822 0.633124 S\n0.002211 0.656390 0.865685 S\n0.997789 0.656390 0.365685 S\n0.500921 0.344822 0.133124 S\n0.243401 0.138490 0.106463 O\n0.741961 0.861682 0.393777 O\n0.258039 0.861682 0.893777 O\n0.756599 0.138490 0.606463 O\n0.527790 0.041182 0.952960 O\n0.026895 0.958963 0.546577 O\n0.973105 0.958963 0.046577 O\n0.472210 0.041182 0.452960 O\n0.218643 0.542447 0.623403 O\n0.716926 0.456624 0.875465 O\n0.283074 0.456624 0.375465 O\n0.781357 0.542447 0.123403 O\n0.412340 0.283600 0.908334 O\n0.912171 0.714555 0.592502 O\n0.087829 0.714555 0.092502 O\n0.587660 0.283600 0.408334 O\n0.852949 0.461784 0.488056 O\n0.147051 0.461784 0.988056 O\n",
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"elements": [
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"H",
"S",
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],
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"volume": 1410.0672293154162,
"volume_molar": 9.873980623256553,
"formula_full": "K12 Sb4 H36 S16 O18",
"formula_reduced": "K6Sb2H18S8O9",
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},
{
"id": "mp-1244971",
"created_at": "2022-09-04T14:43:24.229705Z",
"structure_string": "Si100\n1.0\n11.612723 0.894010 1.033789\n0.797737 13.367272 -0.860489\n1.035306 -0.943403 12.596537\nSi\n100\ndirect\n0.896174 0.567279 0.240389 Si\n0.042727 0.517790 0.598924 Si\n0.370473 0.875167 0.563775 Si\n0.622126 0.452665 0.215703 Si\n0.415472 0.844047 0.123012 Si\n0.391354 0.186559 0.729428 Si\n0.861098 0.658758 0.859170 Si\n0.618161 0.016160 0.245526 Si\n0.633378 0.924571 0.385799 Si\n0.490634 0.564762 0.969985 Si\n0.713911 0.353448 0.891898 Si\n0.366679 0.402946 0.462089 Si\n0.833290 0.910272 0.391149 Si\n0.643164 0.744058 0.675995 Si\n0.636826 0.188643 0.310920 Si\n0.383949 0.131056 0.511531 Si\n0.178189 0.579562 0.394232 Si\n0.427649 0.357923 0.772473 Si\n0.497685 0.261563 0.475346 Si\n0.415112 0.766083 0.280060 Si\n0.965046 0.043898 0.372876 Si\n0.892306 0.120594 0.944717 Si\n0.925000 0.372727 0.649297 Si\n0.043011 0.893692 0.572745 Si\n0.312768 0.067723 0.349899 Si\n0.054923 0.711547 0.848966 Si\n0.896807 0.242639 0.827932 Si\n0.329230 0.116503 0.887564 Si\n0.507037 0.991707 0.551681 Si\n0.730729 0.650195 0.020640 Si\n0.848890 0.788925 0.655921 Si\n0.858537 0.507106 0.541766 Si\n0.763134 0.842658 0.896230 Si\n0.402010 0.542843 0.808246 Si\n0.083537 0.749543 0.236253 Si\n0.607217 0.757714 0.327094 Si\n0.718361 0.421134 0.724395 Si\n0.445763 0.015148 0.175541 Si\n0.276146 0.845515 0.740173 Si\n0.778131 0.701847 0.190157 Si\n0.413829 0.332134 0.088712 Si\n0.177933 0.987030 0.653506 Si\n0.631109 0.053927 0.668294 Si\n0.262811 0.904133 0.030323 Si\n0.071706 0.313641 0.331294 Si\n0.173467 0.076681 0.096754 Si\n0.209627 0.161047 0.655190 Si\n0.051108 0.496535 0.100881 Si\n0.178839 0.426537 0.791272 Si\n0.974397 0.482546 0.794998 Si\n0.199499 0.588704 0.890199 Si\n0.050003 0.214132 0.569496 Si\n0.542126 0.117935 0.853527 Si\n0.865526 0.354934 0.408259 Si\n0.297042 0.902579 0.400542 Si\n0.965148 0.410822 0.964966 Si\n0.528710 0.296023 0.906734 Si\n0.504383 0.619527 0.670888 Si\n0.095095 0.855482 0.957506 Si\n0.112462 0.122034 0.934057 Si\n0.661300 0.493278 0.031856 Si\n0.838212 0.171421 0.139867 Si\n0.746523 0.594501 0.718623 Si\n0.887264 0.151236 0.657432 Si\n0.875189 0.968126 0.832908 Si\n0.686939 0.183522 0.030471 Si\n0.574547 0.049105 0.014134 Si\n0.987824 0.066623 0.192931 Si\n0.478035 0.520178 0.379957 Si\n0.900622 0.825300 0.210595 Si\n0.103316 0.886434 0.380399 Si\n0.054750 0.745845 0.669275 Si\n0.356593 0.518680 0.107831 Si\n0.219708 0.639061 0.565834 Si\n0.272428 0.219312 0.065552 Si\n0.844109 0.977897 0.655930 Si\n0.803417 0.428755 0.266007 Si\n0.571326 0.837838 0.850979 Si\n0.412889 0.687903 0.537752 Si\n0.852072 0.758993 0.469703 Si\n0.618227 0.518877 0.507195 Si\n0.547262 0.730271 0.986024 Si\n0.930738 0.934929 0.085739 Si\n0.097035 0.332338 0.144961 Si\n0.095187 0.272543 0.843718 Si\n0.290100 0.492990 0.641178 Si\n0.733072 0.948601 0.069973 Si\n0.377305 0.933780 0.866982 Si\n0.707873 0.192179 0.598451 Si\n0.113917 0.153308 0.382399 Si\n0.671370 0.687721 0.477192 Si\n0.798207 0.189048 0.415987 Si\n0.180735 0.612650 0.083605 Si\n0.572789 0.291290 0.182013 Si\n0.350399 0.605489 0.282922 Si\n0.907025 0.321156 0.110006 Si\n0.170563 0.416711 0.438307 Si\n0.583002 0.346761 0.621298 Si\n0.002388 0.647954 0.355820 Si\n0.083342 0.967942 0.830215 Si\n",
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},
{
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