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{
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"structure_string": "Fe2 W4 O16\n1.0\n5.930843 4.735590 0.000000\n-5.930843 4.735590 0.000000\n0.000000 0.230123 5.064343\nFe W O\n2 4 16\ndirect\n0.325948 0.674052 0.750000 Fe\n0.674052 0.325948 0.250000 Fe\n0.660816 0.838848 0.230927 W\n0.838848 0.660816 0.730927 W\n0.339184 0.161152 0.769073 W\n0.161152 0.339184 0.269073 W\n0.216301 0.557818 0.082255 O\n0.191487 0.112809 0.469902 O\n0.808513 0.887191 0.530098 O\n0.887191 0.808513 0.030098 O\n0.326451 0.929012 0.871502 O\n0.929012 0.326451 0.371502 O\n0.571601 0.701544 0.912981 O\n0.701544 0.571601 0.412981 O\n0.783699 0.442182 0.917745 O\n0.442182 0.783699 0.417745 O\n0.557818 0.216301 0.582255 O\n0.112809 0.191487 0.969902 O\n0.298456 0.428399 0.587019 O\n0.428399 0.298456 0.087019 O\n0.070988 0.673549 0.628498 O\n0.673549 0.070988 0.128498 O\n",
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{
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"structure_string": "Li9 Co7 O16\n1.0\n2.898044 4.929980 0.000000\n-2.898044 4.929980 0.000000\n0.000000 1.737471 9.540966\nLi Co O\n9 7 16\ndirect\n0.378127 0.869888 0.753870 Li\n0.621873 0.130112 0.246130 Li\n0.869888 0.378127 0.753870 Li\n0.874559 0.874559 0.755718 Li\n0.125441 0.125441 0.244282 Li\n0.376645 0.376645 0.755547 Li\n0.623355 0.623355 0.244453 Li\n0.130112 0.621873 0.246130 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.250144 0.250144 0.499400 Co\n0.749856 0.749856 0.500600 Co\n0.750089 0.249911 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.249911 0.750089 0.500000 Co\n0.163993 0.700708 0.891976 O\n0.434082 0.932100 0.381756 O\n0.700708 0.163993 0.891976 O\n0.696507 0.696507 0.894179 O\n0.928538 0.928538 0.384892 O\n0.185123 0.185123 0.893304 O\n0.429792 0.429792 0.382920 O\n0.932100 0.434082 0.381756 O\n0.565918 0.067900 0.618244 O\n0.836007 0.299292 0.108024 O\n0.067900 0.565918 0.618244 O\n0.071462 0.071462 0.615108 O\n0.303493 0.303493 0.105821 O\n0.570208 0.570208 0.617080 O\n0.814877 0.814877 0.106696 O\n0.299292 0.836007 0.108024 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.4523480388031835,
"density_atomic": 0.11737551264566641,
"volume": 272.62926720159857,
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"formula_full": "Li9 Co7 O16",
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"energy": -201.4207081,
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"updated_at": "2021-11-28T01:35:53.966000Z",
"spacegroup": 12
},
{
"id": "mp-764005",
"created_at": "2022-09-04T14:42:49.028902Z",
"structure_string": "Li4 Ti1 V3 O8\n1.0\n3.004096 5.154327 0.000000\n-3.004096 5.154327 0.000000\n0.000000 3.457196 4.909835\nLi Ti V O\n4 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.235097 0.750455 0.270201 O\n0.750455 0.235097 0.270201 O\n0.236784 0.236784 0.267481 O\n0.250265 0.250265 0.728823 O\n0.749735 0.749735 0.271177 O\n0.763216 0.763216 0.732519 O\n0.249545 0.764903 0.729799 O\n0.764903 0.249545 0.729799 O\n",
"nsites": 16,
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"density_atomic": 0.10522945350932338,
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"formula_full": "Li4 Ti1 V3 O8",
"formula_reduced": "Li4TiV3O8",
"formula_anonymous": "AB3C4D8",
"energy": -124.14980199,
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"updated_at": "2021-11-28T01:35:51.083000Z",
"spacegroup": 12
},
{
"id": "mp-1205636",
"created_at": "2022-09-04T14:42:49.085095Z",
"structure_string": "Ba2 Dy1 Pa1 O6\n1.0\n-4.433416 -4.433416 0.000000\n-4.433416 0.000000 -4.433416\n0.000000 -4.433416 -4.433416\nBa Dy Pa O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Pa\n0.754055 0.754055 0.245945 O\n0.245945 0.245945 0.754055 O\n0.754055 0.245945 0.754055 O\n0.245945 0.754055 0.245945 O\n0.245945 0.754055 0.754055 O\n0.754055 0.245945 0.245945 O\n",
"nsites": 10,
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"elements": [
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"Dy",
"Pa",
"O"
],
"chemical_system": "Ba-Dy-O-Pa",
"density": 7.281198737787418,
"density_atomic": 0.057379208267967385,
"volume": 174.2791561936315,
"volume_molar": 10.495336101320747,
"formula_full": "Ba2 Dy1 Pa1 O6",
"formula_reduced": "Ba2DyPaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.10681374,
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"total_magnetization": 3.32e-05,
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"updated_at": "2021-11-28T01:35:51.468000Z",
"spacegroup": 225
},
{
"id": "mp-982780",
"created_at": "2022-09-04T14:42:49.240253Z",
"structure_string": "K3 Cd1\n1.0\n5.952904 0.000000 0.000000\n0.000000 5.952904 0.000000\n0.000000 0.000000 5.952904\nK Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-K",
"density": 1.8081506460964707,
"density_atomic": 0.018961528998325032,
"volume": 210.9534521373957,
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"formula_full": "K3 Cd1",
"formula_reduced": "K3Cd",
"formula_anonymous": "AB3",
"energy": -4.14668731,
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"updated_at": "2021-11-28T01:35:52.093000Z",
"spacegroup": 221
},
{
"id": "mp-1202471",
"created_at": "2022-09-04T14:42:49.087505Z",
"structure_string": "Rb8 Mo4 C8 O32\n1.0\n13.527747 0.000000 0.000000\n0.000000 7.739852 0.000000\n0.000000 0.910772 9.175463\nRb Mo C O\n8 4 8 32\ndirect\n0.985697 0.774232 0.366307 Rb\n0.485697 0.725768 0.633693 Rb\n0.014303 0.225768 0.633693 Rb\n0.514303 0.274232 0.366307 Rb\n0.863948 0.334747 0.110306 Rb\n0.363948 0.165253 0.889694 Rb\n0.136052 0.665253 0.889694 Rb\n0.636052 0.834747 0.110306 Rb\n0.764437 0.061354 0.460748 Mo\n0.264437 0.438646 0.539252 Mo\n0.235563 0.938646 0.539252 Mo\n0.735563 0.561354 0.460748 Mo\n0.638051 0.034359 0.739569 C\n0.138051 0.465641 0.260431 C\n0.361949 0.965641 0.260431 C\n0.861949 0.534359 0.739569 C\n0.745711 0.066463 0.792975 C\n0.245711 0.433537 0.207025 C\n0.254289 0.933537 0.207025 C\n0.754289 0.566463 0.792975 C\n0.693115 0.087960 0.299597 O\n0.193115 0.412040 0.700403 O\n0.306885 0.912040 0.700403 O\n0.806885 0.587960 0.299597 O\n0.628776 0.034238 0.600187 O\n0.128776 0.465762 0.399813 O\n0.371224 0.965762 0.399813 O\n0.871224 0.534238 0.600187 O\n0.810816 0.082483 0.689610 O\n0.310816 0.417517 0.310390 O\n0.189184 0.917517 0.310390 O\n0.689184 0.582483 0.689610 O\n0.776653 0.825850 0.489184 O\n0.276653 0.674150 0.510816 O\n0.223347 0.174150 0.510816 O\n0.723347 0.325850 0.489184 O\n0.885669 0.122930 0.402920 O\n0.385669 0.377070 0.597080 O\n0.114331 0.877070 0.597080 O\n0.614331 0.622930 0.402920 O\n0.569390 0.006628 0.829186 O\n0.069390 0.493372 0.170814 O\n0.430610 0.993372 0.170814 O\n0.930610 0.506628 0.829186 O\n0.762953 0.072614 0.924650 O\n0.262953 0.427386 0.075350 O\n0.237047 0.927386 0.075350 O\n0.737047 0.572614 0.924650 O\n0.965204 0.947805 0.010536 O\n0.465204 0.552195 0.989464 O\n0.034796 0.052195 0.989464 O\n0.534796 0.447805 0.010536 O\n",
"nsites": 52,
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"elements": [
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"Mo",
"C",
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],
"chemical_system": "C-Mo-O-Rb",
"density": 2.8961779687914886,
"density_atomic": 0.05412740752902704,
"volume": 960.6962973815776,
"volume_molar": 11.125862173928228,
"formula_full": "Rb8 Mo4 C8 O32",
"formula_reduced": "Rb2Mo(CO4)2",
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"energy": -363.21704597,
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"spacegroup": 14
},
{
"id": "mp-1263350",
"created_at": "2022-09-04T14:42:49.097769Z",
"structure_string": "Mg6 Si8 W4 O28\n1.0\n3.831695 8.730362 0.000000\n-3.831695 8.730362 0.000000\n0.000000 5.617228 8.398776\nMg Si W O\n6 8 4 28\ndirect\n0.069157 0.283749 0.102792 Mg\n0.716251 0.930843 0.397208 Mg\n0.283749 0.069157 0.602792 Mg\n0.378716 0.621284 0.750000 Mg\n0.930843 0.716251 0.897208 Mg\n0.621284 0.378716 0.250000 Mg\n0.533606 0.087632 0.713680 Si\n0.087632 0.533606 0.213680 Si\n0.511975 0.246189 0.100886 Si\n0.246189 0.511975 0.600886 Si\n0.912368 0.466394 0.786320 Si\n0.488025 0.753811 0.899114 Si\n0.753811 0.488025 0.399114 Si\n0.466394 0.912368 0.286320 Si\n0.806244 0.193756 0.750000 W\n0.193756 0.806244 0.250000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.837428 0.306992 0.334069 O\n0.915462 0.920226 0.411184 O\n0.477404 0.627952 0.084930 O\n0.920226 0.915462 0.911184 O\n0.255061 0.969995 0.297373 O\n0.064854 0.509597 0.620490 O\n0.627952 0.477404 0.584930 O\n0.030005 0.744939 0.202627 O\n0.935146 0.490403 0.379510 O\n0.629559 0.684366 0.267936 O\n0.084538 0.079774 0.588816 O\n0.744939 0.030005 0.702627 O\n0.490403 0.935146 0.879510 O\n0.306992 0.837428 0.834069 O\n0.684366 0.629559 0.767936 O\n0.969995 0.255061 0.797373 O\n0.920110 0.494396 0.928093 O\n0.370441 0.315634 0.732064 O\n0.505604 0.079890 0.571907 O\n0.315634 0.370441 0.232064 O\n0.509597 0.064854 0.120490 O\n0.079774 0.084538 0.088816 O\n0.494396 0.920110 0.428093 O\n0.522596 0.372048 0.915070 O\n0.079890 0.505604 0.071907 O\n0.372048 0.522596 0.415070 O\n0.693008 0.162572 0.165931 O\n0.162572 0.693008 0.665931 O\n",
"nsites": 46,
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],
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"density": 4.591885218050638,
"density_atomic": 0.08186318799020553,
"volume": 561.9131276136429,
"volume_molar": 7.356347716046089,
"formula_full": "Mg6 Si8 W4 O28",
"formula_reduced": "Mg3Si4(WO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -368.48463407,
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"updated_at": "2021-11-28T01:35:50.625000Z",
"spacegroup": 15
},
{
"id": "mp-1191500",
"created_at": "2022-09-04T14:42:49.114542Z",
"structure_string": "Rb2 Mg2 Br6 O12\n1.0\n-5.634438 -3.729123 -2.162719\n-5.634438 3.729123 -2.162719\n-5.802607 0.000000 -13.192224\nRb Mg Br O\n2 2 6 12\ndirect\n0.690360 0.309640 0.750000 Rb\n0.309640 0.690360 0.250000 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.537022 0.891963 0.717771 Br\n0.108037 0.462977 0.782229 Br\n0.462977 0.108037 0.282229 Br\n0.891963 0.537022 0.217771 Br\n0.349825 0.831175 0.928555 O\n0.168825 0.650175 0.571445 O\n0.650175 0.168825 0.071445 O\n0.831175 0.349825 0.428555 O\n0.124066 0.305326 0.931158 O\n0.694674 0.875934 0.568842 O\n0.875934 0.694674 0.068842 O\n0.305326 0.124066 0.431158 O\n0.219631 0.056638 0.301092 O\n0.943362 0.780369 0.198908 O\n0.780369 0.943362 0.698908 O\n0.056638 0.219631 0.801092 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Br-Mg-O-Rb",
"density": 3.21080778470843,
"density_atomic": 0.047745067768179744,
"volume": 460.7805796154332,
"volume_molar": 12.613115954175115,
"formula_full": "Rb2 Mg2 Br6 O12",
"formula_reduced": "RbMg(BrO2)3",
"formula_anonymous": "ABC3D6",
"energy": -93.31612907,
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"spacegroup": 15
},
{
"id": "mp-1227224",
"created_at": "2022-09-04T14:42:49.100978Z",
"structure_string": "Ca4 La4 Nb4 Co4 O24\n1.0\n5.567872 -0.001072 -0.008902\n-0.003143 11.489772 0.001377\n-0.032635 0.000373 7.982530\nCa La Nb Co O\n4 4 4 4 24\ndirect\n0.485442 0.277334 0.252520 Ca\n0.485542 0.777326 0.252520 Ca\n0.985322 0.472719 0.752632 Ca\n0.985398 0.972755 0.752664 Ca\n0.511841 0.223936 0.747488 La\n0.512298 0.723806 0.747385 La\n0.011898 0.026076 0.247472 La\n0.011891 0.526016 0.247515 La\n0.999813 0.252573 0.498545 Nb\n0.000343 0.752644 0.498495 Nb\n0.499753 0.497382 0.998431 Nb\n0.499747 0.997438 0.998531 Nb\n0.000609 0.749583 0.000241 Co\n0.500806 0.500416 0.500112 Co\n0.000549 0.249555 0.000194 Co\n0.501034 0.000503 0.500203 Co\n0.292942 0.153435 0.452882 O\n0.293370 0.653427 0.452673 O\n0.793458 0.096474 0.952636 O\n0.793222 0.596230 0.952548 O\n0.709103 0.350799 0.547010 O\n0.709716 0.850841 0.547091 O\n0.208412 0.399387 0.047019 O\n0.208812 0.899482 0.047214 O\n0.196965 0.394759 0.446740 O\n0.197354 0.894716 0.446714 O\n0.696085 0.354942 0.947160 O\n0.696245 0.855081 0.947001 O\n0.808442 0.107236 0.554731 O\n0.808720 0.607111 0.554467 O\n0.309011 0.143065 0.054528 O\n0.308820 0.642881 0.054347 O\n0.593362 0.482093 0.243248 O\n0.593789 0.982081 0.243106 O\n0.093378 0.268049 0.743318 O\n0.093684 0.767892 0.743327 O\n0.400514 0.015278 0.756917 O\n0.400731 0.515063 0.756721 O\n0.900682 0.234846 0.256841 O\n0.900896 0.734770 0.256812 O\n",
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