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{
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{
"id": "mp-861557",
"created_at": "2022-09-04T14:47:41.860666Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n6.039483 0.000000 0.000000\n-1.056763 6.012529 0.000000\n-1.124458 -1.355987 5.849712\nLi Mn O F\n4 3 1 11\ndirect\n0.869710 0.675645 0.402019 Li\n0.669439 0.384000 0.851613 Li\n0.396961 0.876039 0.683724 Li\n0.142236 0.319936 0.596433 Li\n0.578856 0.144979 0.334385 Mn\n0.287576 0.626301 0.112109 Mn\n0.003391 0.990328 0.001645 Mn\n0.315986 0.949425 0.122830 O\n0.901070 0.657442 0.040018 F\n0.966294 0.104159 0.296860 F\n0.560243 0.399961 0.189565 F\n0.816123 0.373550 0.566584 F\n0.617674 0.852305 0.408990 F\n0.405761 0.183171 0.598245 F\n0.702884 0.046386 0.896857 F\n0.198107 0.609660 0.393075 F\n0.395846 0.607954 0.837645 F\n0.045301 0.881109 0.705779 F\n0.126544 0.317652 0.961623 F\n",
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"formula_full": "Li4 Mn3 O1 F11",
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"spacegroup": 1
},
{
"id": "mp-1033042",
"created_at": "2022-09-04T14:46:30.492495Z",
"structure_string": "Rb1 Mg6 Al1 O8\n1.0\n8.679286 0.000000 0.000000\n0.000000 4.539786 0.000000\n-0.000000 -0.000000 4.539786\nRb Mg Al O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250857 0.000000 0.500000 Mg\n0.749143 -0.000000 0.500000 Mg\n0.250857 0.500000 0.000000 Mg\n0.749143 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.221838 0.000000 0.000000 O\n0.778162 -0.000000 -0.000000 O\n0.281635 0.500000 0.500000 O\n0.718365 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": "Al-Mg-O-Rb",
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"volume": 178.87710682086427,
"volume_molar": 6.732644475105005,
"formula_full": "Rb1 Mg6 Al1 O8",
"formula_reduced": "RbMg6AlO8",
"formula_anonymous": "ABC6D8",
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"updated_at": "2021-11-28T01:37:34.260000Z",
"spacegroup": 123
},
{
"id": "mp-859111",
"created_at": "2022-09-04T14:46:08.265126Z",
"structure_string": "Li3 Fe3 Si6 O18\n1.0\n7.062201 0.000000 0.000000\n1.633863 7.236647 0.000000\n3.445583 0.455354 6.562585\nLi Fe Si O\n3 3 6 18\ndirect\n0.611894 0.774740 0.755182 Li\n0.500000 0.500000 0.500000 Li\n0.388106 0.225260 0.244818 Li\n0.058299 0.785288 0.739797 Fe\n0.000000 0.500000 0.500000 Fe\n0.941701 0.214712 0.260203 Fe\n0.754728 0.831058 0.285513 Si\n0.315976 0.836758 0.248455 Si\n0.799774 0.390792 0.973930 Si\n0.200226 0.609208 0.026070 Si\n0.684024 0.163242 0.751545 Si\n0.245272 0.168942 0.714487 Si\n0.793030 0.949600 0.764813 O\n0.241022 0.961083 0.681766 O\n0.548551 0.833651 0.241562 O\n0.970360 0.759830 0.069276 O\n0.752429 0.681754 0.473648 O\n0.854539 0.562487 0.798045 O\n0.172890 0.710112 0.451866 O\n0.283012 0.578485 0.790045 O\n0.365260 0.724450 0.048811 O\n0.634740 0.275550 0.951189 O\n0.716988 0.421515 0.209955 O\n0.827110 0.289888 0.548134 O\n0.145461 0.437513 0.201955 O\n0.247571 0.318246 0.526352 O\n0.029640 0.240170 0.930724 O\n0.451449 0.166349 0.758438 O\n0.758978 0.038917 0.318234 O\n0.206970 0.050400 0.235187 O\n",
"nsites": 30,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.192730544099067,
"density_atomic": 0.08944763261227986,
"volume": 335.39177196604123,
"volume_molar": 6.732588201751074,
"formula_full": "Li3 Fe3 Si6 O18",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -234.5311056,
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"updated_at": "2021-11-28T01:37:24.155000Z",
"spacegroup": 2
},
{
"id": "mp-27843",
"created_at": "2022-09-04T14:43:05.505504Z",
"structure_string": "Zn8 Ge12 O32\n1.0\n8.345988 0.000000 0.000000\n0.000000 8.345988 0.000000\n0.000000 0.000000 8.345988\nZn Ge O\n8 12 32\ndirect\n0.248317 0.248317 0.248317 Zn\n0.998317 0.501683 0.498317 Zn\n0.501683 0.498317 0.998317 Zn\n0.498317 0.998317 0.501683 Zn\n0.748317 0.251683 0.751683 Zn\n0.251683 0.751683 0.748317 Zn\n0.751683 0.748317 0.251683 Zn\n0.001683 0.001683 0.001683 Zn\n0.625000 0.129264 0.120736 Ge\n0.620736 0.875000 0.870736 Ge\n0.629264 0.379264 0.375000 Ge\n0.370736 0.879264 0.125000 Ge\n0.879264 0.125000 0.370736 Ge\n0.120736 0.625000 0.129264 Ge\n0.379264 0.375000 0.629264 Ge\n0.870736 0.620736 0.875000 Ge\n0.129264 0.120736 0.625000 Ge\n0.375000 0.629264 0.379264 Ge\n0.875000 0.870736 0.620736 Ge\n0.125000 0.370736 0.879264 Ge\n0.861706 0.861706 0.861706 O\n0.611706 0.888294 0.111706 O\n0.888294 0.111706 0.611706 O\n0.111706 0.611706 0.888294 O\n0.361706 0.638294 0.138294 O\n0.638294 0.138294 0.361706 O\n0.138294 0.361706 0.638294 O\n0.388294 0.388294 0.388294 O\n0.151451 0.854381 0.110393 O\n0.651451 0.645619 0.889607 O\n0.854381 0.110393 0.151451 O\n0.145619 0.610393 0.348549 O\n0.110393 0.151451 0.854381 O\n0.389607 0.848549 0.354381 O\n0.401451 0.860393 0.895619 O\n0.901451 0.639607 0.104381 O\n0.598549 0.360393 0.604381 O\n0.639607 0.104381 0.901451 O\n0.604381 0.598549 0.360393 O\n0.104381 0.901451 0.639607 O\n0.098549 0.139607 0.395619 O\n0.848549 0.354381 0.389607 O\n0.348549 0.145619 0.610393 O\n0.645619 0.889607 0.651451 O\n0.354381 0.389607 0.848549 O\n0.610393 0.348549 0.145619 O\n0.889607 0.651451 0.645619 O\n0.395619 0.098549 0.139607 O\n0.139607 0.395619 0.098549 O\n0.360393 0.604381 0.598549 O\n0.895619 0.401451 0.860393 O\n0.860393 0.895619 0.401451 O\n",
"nsites": 52,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-Zn",
"density": 5.446922781096103,
"density_atomic": 0.08944788493927262,
"volume": 581.3440981338296,
"volume_molar": 6.732569209533029,
"formula_full": "Zn8 Ge12 O32",
"formula_reduced": "Zn2Ge3O8",
"formula_anonymous": "A2B3C8",
"energy": -328.76820786,
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"updated_at": "2021-11-28T01:35:58.117000Z",
"spacegroup": 212
},
{
"id": "mp-1200508",
"created_at": "2022-09-04T14:42:18.031894Z",
"structure_string": "Rb2 P2 H12 C4 N8 O8\n1.0\n0.000000 -5.338267 -5.824048\n0.000000 -5.338267 5.824048\n-6.472439 5.338267 0.000000\nRb P H C N O\n2 2 12 4 8 8\ndirect\n0.263376 0.736624 0.500000 Rb\n0.013376 0.986624 0.000000 Rb\n0.586299 0.413701 0.500000 P\n0.336299 0.663701 0.000000 P\n0.093639 0.111656 0.473784 H\n0.888344 0.906361 0.526216 H\n0.869855 0.387872 0.026216 H\n0.612128 0.130145 0.973784 H\n0.174161 0.371522 0.600956 H\n0.628478 0.825839 0.399044 H\n0.823205 0.520566 0.899044 H\n0.479434 0.176795 0.100956 H\n0.311895 0.418584 0.086385 H\n0.581416 0.688105 0.913615 H\n0.475510 0.082199 0.413615 H\n0.917801 0.524490 0.586385 H\n0.203057 0.248828 0.779709 C\n0.751172 0.796943 0.220291 C\n0.673348 0.219119 0.720291 C\n0.780881 0.326652 0.279709 C\n0.176625 0.246289 0.608446 N\n0.753711 0.823375 0.391554 N\n0.818179 0.387843 0.891554 N\n0.612157 0.181821 0.108446 N\n0.279144 0.429763 0.959007 N\n0.570237 0.720856 0.040993 N\n0.570138 0.220756 0.540993 N\n0.779244 0.429862 0.459007 N\n0.162508 0.088395 0.777027 O\n0.911605 0.837492 0.222973 O\n0.635480 0.061367 0.722973 O\n0.938633 0.364520 0.277027 O\n0.651204 0.606343 0.696208 O\n0.393657 0.348796 0.303792 O\n0.204996 0.660136 0.803792 O\n0.339864 0.795004 0.196208 O\n",
"nsites": 36,
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"elements": [
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"H",
"C",
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],
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"density": 2.1994299957259194,
"density_atomic": 0.08944978511711173,
"volume": 402.4604413847072,
"volume_molar": 6.732426189862322,
"formula_full": "Rb2 P2 H12 C4 N8 O8",
"formula_reduced": "RbPH6C2(NO)4",
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"energy": -237.65570338,
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"updated_at": "2021-11-28T01:35:42.845000Z",
"spacegroup": 43
},
{
"id": "mp-1077663",
"created_at": "2022-09-04T14:39:25.894991Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O24\n1.0\n5.407863 -5.406677 0.000000\n5.407863 5.406677 0.000000\n0.002371 0.000000 7.647034\nSr Ca Ti Mn O\n1 7 1 7 24\ndirect\n0.248150 0.248150 0.248150 Sr\n0.752274 0.247760 0.752274 Ca\n0.752091 0.247758 0.247758 Ca\n0.752293 0.752293 0.752293 Ca\n0.752274 0.752274 0.247760 Ca\n0.247758 0.247758 0.752091 Ca\n0.247760 0.752274 0.752274 Ca\n0.247758 0.752091 0.247758 Ca\n0.501234 0.501234 0.501234 Ti\n0.500560 0.999423 0.999423 Mn\n0.500733 0.999651 0.500733 Mn\n0.500733 0.500733 0.999651 Mn\n0.999246 0.999246 0.999246 Mn\n0.999423 0.999423 0.500560 Mn\n0.999423 0.500560 0.999423 Mn\n0.999651 0.500733 0.500733 Mn\n0.750071 0.999618 0.999618 O\n0.750055 0.999695 0.500312 O\n0.750055 0.500312 0.999695 O\n0.753143 0.500536 0.500536 O\n0.249916 0.996677 0.996677 O\n0.249929 0.996544 0.503402 O\n0.249929 0.503402 0.996544 O\n0.246887 0.502543 0.502543 O\n0.503402 0.249929 0.996544 O\n0.502543 0.246887 0.502543 O\n0.500312 0.750055 0.999695 O\n0.500536 0.753143 0.500536 O\n0.996677 0.249916 0.996677 O\n0.996544 0.249929 0.503402 O\n0.999618 0.750071 0.999618 O\n0.999695 0.750055 0.500312 O\n0.500312 0.999695 0.750055 O\n0.503402 0.996544 0.249929 O\n0.500536 0.500536 0.753143 O\n0.502543 0.502543 0.246887 O\n0.999618 0.999618 0.750071 O\n0.996677 0.996677 0.249916 O\n0.999695 0.500312 0.750055 O\n0.996544 0.503402 0.249929 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Sr1 Ca7 Ti1 Mn7 O24",
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{
"id": "mp-1176987",
"created_at": "2022-09-04T14:41:26.270453Z",
"structure_string": "Li9 Cr4 P4 C4 O28\n1.0\n8.178994 0.000000 0.000000\n-1.950229 7.994750 0.000000\n-2.564801 -3.379577 8.377331\nLi Cr P C O\n9 4 4 4 28\ndirect\n0.435180 0.679908 0.894605 Li\n0.939202 0.178762 0.896393 Li\n0.495325 0.961063 0.718903 Li\n0.001951 0.465623 0.718714 Li\n0.796584 0.739116 0.287169 Li\n0.279776 0.256199 0.271527 Li\n0.511277 0.032742 0.272643 Li\n0.559816 0.305939 0.092269 Li\n0.057830 0.808389 0.103637 Li\n0.061144 0.812042 0.674526 Cr\n0.560935 0.314585 0.674080 Cr\n0.937588 0.190886 0.325047 Cr\n0.432948 0.684365 0.325482 Cr\n0.799894 0.055601 0.580737 P\n0.303840 0.552453 0.581381 P\n0.696295 0.440122 0.417356 P\n0.198312 0.951676 0.413636 P\n0.752691 0.510143 0.952924 C\n0.265541 0.005385 0.971390 C\n0.736930 0.996904 0.046026 C\n0.240880 0.491874 0.043829 C\n0.125571 0.876436 0.950274 O\n0.609438 0.369865 0.917574 O\n0.620247 0.903971 0.908488 O\n0.792168 0.520136 0.829119 O\n0.122530 0.402696 0.905986 O\n0.297881 0.024031 0.847882 O\n0.913204 0.983977 0.689079 O\n0.427566 0.486136 0.691674 O\n0.706827 0.149315 0.688985 O\n0.214032 0.641869 0.692331 O\n0.848003 0.568469 0.572055 O\n0.916874 0.199837 0.537154 O\n0.419357 0.699226 0.538565 O\n0.347746 0.082368 0.574645 O\n0.656977 0.908595 0.420063 O\n0.550190 0.308809 0.451247 O\n0.048513 0.823421 0.436247 O\n0.169253 0.400558 0.424118 O\n0.602645 0.538290 0.316373 O\n0.760007 0.321973 0.297077 O\n0.283663 0.846731 0.301606 O\n0.111024 0.050266 0.308884 O\n0.721219 0.967534 0.174267 O\n0.841287 0.627245 0.092469 O\n0.231814 0.452616 0.168730 O\n0.374729 0.119426 0.114588 O\n0.382221 0.634683 0.079978 O\n0.882232 0.132937 0.079380 O\n",
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"formula_full": "Li9 Cr4 P4 C4 O28",
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"energy": -371.40937622,
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{
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