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{
"id": "mp-695062",
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"structure_string": "Ca12 Zr8 Fe8 Si4 O48\n1.0\n-6.432902 6.432902 6.310449\n6.432902 -6.432902 6.310449\n6.432902 6.432902 -6.310449\nCa Zr Fe Si O\n12 8 8 4 48\ndirect\n0.250000 0.250000 0.000000 Ca\n0.375000 0.749388 0.874388 Ca\n0.999388 0.625000 0.874388 Ca\n0.750000 0.750000 0.000000 Ca\n0.375000 0.249388 0.374388 Ca\n0.750612 0.125000 0.125612 Ca\n0.499388 0.625000 0.374388 Ca\n0.500000 0.000000 0.500000 Ca\n0.875000 0.500612 0.125612 Ca\n0.250612 0.125000 0.625612 Ca\n0.875000 0.000612 0.625612 Ca\n0.000000 0.500000 0.500000 Ca\n0.125000 0.875000 0.750000 Zr\n0.625000 0.875000 0.750000 Zr\n0.625000 0.375000 0.750000 Zr\n0.125000 0.875000 0.250000 Zr\n0.125000 0.375000 0.250000 Zr\n0.625000 0.875000 0.250000 Zr\n0.625000 0.375000 0.250000 Zr\n0.125000 0.375000 0.750000 Zr\n0.500746 0.125000 0.875746 Fe\n0.875000 0.250746 0.875746 Fe\n0.375000 0.999254 0.124254 Fe\n0.249254 0.625000 0.124254 Fe\n0.000746 0.125000 0.375746 Fe\n0.875000 0.750746 0.375746 Fe\n0.375000 0.499254 0.624254 Fe\n0.749254 0.625000 0.624254 Fe\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.327091 0.376685 0.864564 O\n0.547162 0.975041 0.876261 O\n0.530209 0.693965 0.780302 O\n0.306035 0.086337 0.836244 O\n0.030209 0.249907 0.836244 O\n0.037473 0.987879 0.864564 O\n0.225041 0.848780 0.927879 O\n0.413663 0.193965 0.163756 O\n0.537473 0.672909 0.049594 O\n0.524959 0.952838 0.123739 O\n0.920901 0.297162 0.072121 O\n0.750093 0.586337 0.780302 O\n0.202838 0.579099 0.927879 O\n0.827091 0.962527 0.950406 O\n0.123315 0.172909 0.135436 O\n0.651220 0.274959 0.072121 O\n0.012121 0.876685 0.049594 O\n0.829099 0.401220 0.876261 O\n0.512121 0.462527 0.135436 O\n0.336337 0.000093 0.280302 O\n0.443965 0.780209 0.280302 O\n0.098780 0.670901 0.123739 O\n0.999907 0.280209 0.336244 O\n0.623315 0.487879 0.950406 O\n0.626685 0.262121 0.549594 O\n0.250093 0.469791 0.163756 O\n0.151220 0.079099 0.376261 O\n0.806035 0.969791 0.219698 O\n0.913663 0.749907 0.219698 O\n0.737879 0.287473 0.364564 O\n0.420901 0.348780 0.623739 O\n0.237879 0.873315 0.450406 O\n0.598780 0.475041 0.427879 O\n0.126685 0.577091 0.364564 O\n0.422909 0.787473 0.549594 O\n0.047162 0.170901 0.572121 O\n0.499907 0.163663 0.719698 O\n0.329099 0.452838 0.427879 O\n0.725041 0.797162 0.376261 O\n0.712527 0.077091 0.450406 O\n0.836337 0.556035 0.336244 O\n0.024959 0.901220 0.572121 O\n0.212527 0.762121 0.635436 O\n0.219791 0.500093 0.663756 O\n0.943965 0.663663 0.663756 O\n0.719791 0.056035 0.719698 O\n0.702838 0.774959 0.623739 O\n0.922909 0.373315 0.635436 O\n",
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"elements": [
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"Zr",
"Fe",
"Si",
"O"
],
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"density_atomic": 0.07658714209543875,
"volume": 1044.5617607758275,
"volume_molar": 7.86312244488185,
"formula_full": "Ca12 Zr8 Fe8 Si4 O48",
"formula_reduced": "Ca3Zr2Fe2SiO12",
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"updated_at": "2021-11-28T01:36:12.440000Z",
"spacegroup": 142
},
{
"id": "mp-569897",
"created_at": "2022-09-04T14:48:21.796084Z",
"structure_string": "Cs4 B24 Br24\n1.0\n16.450640 -5.074581 0.000000\n16.450640 5.074581 0.000000\n14.885268 0.000000 8.648914\nCs B Br\n4 24 24\ndirect\n0.373386 0.373386 0.373386 Cs\n0.791521 0.791521 0.791521 Cs\n0.208479 0.208479 0.208479 Cs\n0.626614 0.626614 0.626614 Cs\n0.917400 0.118650 0.047810 B\n0.815322 0.138942 0.025774 B\n0.676826 0.446141 0.357150 B\n0.138942 0.025774 0.815322 B\n0.642850 0.323174 0.553859 B\n0.082600 0.881350 0.952190 B\n0.323174 0.553859 0.642850 B\n0.501565 0.556272 0.358631 B\n0.025774 0.815322 0.138942 B\n0.357150 0.676826 0.446141 B\n0.553859 0.642850 0.323174 B\n0.974226 0.184678 0.861058 B\n0.184678 0.861058 0.974226 B\n0.952190 0.082600 0.881350 B\n0.047810 0.917400 0.118650 B\n0.861058 0.974226 0.184678 B\n0.881350 0.952190 0.082600 B\n0.443728 0.641369 0.498435 B\n0.556272 0.358631 0.501565 B\n0.446141 0.357150 0.676826 B\n0.498435 0.443728 0.641369 B\n0.358631 0.501565 0.556272 B\n0.118650 0.047810 0.917400 B\n0.641369 0.498435 0.443728 B\n0.804494 0.497534 0.377918 Br\n0.377918 0.804494 0.497534 Br\n0.054883 0.601250 0.298587 Br\n0.177513 0.743940 0.898405 Br\n0.808957 0.121925 0.614796 Br\n0.743940 0.898405 0.177513 Br\n0.497534 0.377918 0.804494 Br\n0.878075 0.385204 0.191043 Br\n0.701413 0.945117 0.398750 Br\n0.256060 0.101595 0.822487 Br\n0.398750 0.701413 0.945117 Br\n0.502466 0.622082 0.195506 Br\n0.191043 0.878075 0.385204 Br\n0.101595 0.822487 0.256060 Br\n0.121925 0.614796 0.808957 Br\n0.614796 0.808957 0.121925 Br\n0.898405 0.177513 0.743940 Br\n0.822487 0.256060 0.101595 Br\n0.195506 0.502466 0.622082 Br\n0.298587 0.054883 0.601250 Br\n0.622082 0.195506 0.502466 Br\n0.945117 0.398750 0.701413 Br\n0.385204 0.191043 0.878075 Br\n0.601250 0.298587 0.054883 Br\n",
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"volume": 1444.024500857377,
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"formula_full": "Cs4 B24 Br24",
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"updated_at": "2021-11-28T01:39:06.458000Z",
"spacegroup": 148
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{
"id": "mp-1208305",
"created_at": "2022-09-04T14:40:05.625676Z",
"structure_string": "Tl20 V12 O40\n1.0\n8.459367 0.000000 0.000000\n0.000000 8.459367 0.000000\n0.000000 0.000000 19.582813\nTl V O\n20 12 40\ndirect\n0.477913 0.007149 0.130522 Tl\n0.522087 0.992851 0.630522 Tl\n0.492851 0.977913 0.380522 Tl\n0.022087 0.507149 0.119478 Tl\n0.507149 0.022087 0.880522 Tl\n0.977913 0.492851 0.619478 Tl\n0.007149 0.477913 0.869478 Tl\n0.992851 0.522087 0.369478 Tl\n0.999595 0.028662 0.106287 Tl\n0.000405 0.971338 0.606287 Tl\n0.471338 0.499595 0.356287 Tl\n0.500405 0.528662 0.143713 Tl\n0.528662 0.500405 0.856287 Tl\n0.499595 0.471338 0.643713 Tl\n0.028662 0.999595 0.893713 Tl\n0.971338 0.000405 0.393713 Tl\n0.759028 0.759028 0.000000 Tl\n0.240972 0.240972 0.500000 Tl\n0.740972 0.259028 0.250000 Tl\n0.259028 0.740972 0.750000 Tl\n0.230070 0.232116 0.267147 V\n0.769930 0.767884 0.767147 V\n0.267884 0.730070 0.517147 V\n0.269930 0.732116 0.982853 V\n0.732116 0.269930 0.017147 V\n0.730070 0.267884 0.482853 V\n0.232116 0.230070 0.732853 V\n0.767884 0.769930 0.232853 V\n0.309770 0.309770 0.000000 V\n0.690230 0.690230 0.500000 V\n0.190230 0.809770 0.250000 V\n0.809770 0.190230 0.750000 V\n0.065973 0.326906 0.236548 O\n0.934027 0.673094 0.736548 O\n0.173094 0.565973 0.486548 O\n0.434027 0.826906 0.013452 O\n0.826906 0.434027 0.986548 O\n0.565973 0.173094 0.513452 O\n0.326906 0.065973 0.763452 O\n0.673094 0.934027 0.263452 O\n0.239674 0.218645 0.070649 O\n0.760326 0.781355 0.570649 O\n0.281355 0.739674 0.320649 O\n0.260326 0.718645 0.179351 O\n0.718645 0.260326 0.820649 O\n0.739674 0.281355 0.679351 O\n0.218645 0.239674 0.929351 O\n0.781355 0.760326 0.429351 O\n0.230503 0.244692 0.354684 O\n0.769497 0.755308 0.854684 O\n0.255308 0.730503 0.604684 O\n0.269497 0.744692 0.895316 O\n0.744692 0.269497 0.104684 O\n0.730503 0.255308 0.395316 O\n0.244692 0.230503 0.645316 O\n0.755308 0.769497 0.145316 O\n0.227181 0.019382 0.240766 O\n0.772819 0.980618 0.740766 O\n0.480618 0.727181 0.490766 O\n0.272819 0.519382 0.009234 O\n0.519382 0.272819 0.990766 O\n0.727181 0.480618 0.509234 O\n0.019382 0.227181 0.759234 O\n0.980618 0.772819 0.259234 O\n0.400809 0.320923 0.238273 O\n0.599191 0.679077 0.738273 O\n0.179077 0.900809 0.488273 O\n0.099191 0.820923 0.011727 O\n0.820923 0.099191 0.988273 O\n0.900809 0.179077 0.511727 O\n0.320923 0.400809 0.761727 O\n0.679077 0.599191 0.261727 O\n",
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"spacegroup": 92
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{
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"created_at": "2022-09-04T14:47:03.324619Z",
"structure_string": "Ni4 H16 I8 O32\n1.0\n6.915130 0.000000 0.000000\n0.000000 9.140627 0.000000\n0.000000 0.000000 12.323418\nNi H I O\n4 16 8 32\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.231784 0.604519 0.352034 H\n0.731784 0.895481 0.647966 H\n0.768216 0.104519 0.147966 H\n0.268216 0.395481 0.852034 H\n0.768216 0.395481 0.647966 H\n0.268216 0.104519 0.352034 H\n0.231784 0.895481 0.852034 H\n0.731784 0.604519 0.147966 H\n0.263839 0.432117 0.352581 H\n0.763839 0.067883 0.647419 H\n0.736161 0.932117 0.147419 H\n0.236161 0.567883 0.852581 H\n0.736161 0.567883 0.647419 H\n0.236161 0.932117 0.352581 H\n0.263839 0.067883 0.852581 H\n0.763839 0.432117 0.147419 H\n0.221368 0.275939 0.136750 I\n0.721368 0.224061 0.863250 I\n0.778632 0.775939 0.363250 I\n0.278632 0.724061 0.636750 I\n0.778632 0.724061 0.863250 I\n0.278632 0.775939 0.136750 I\n0.221368 0.224061 0.636750 I\n0.721368 0.275939 0.363250 I\n0.441110 0.291442 0.053851 O\n0.941110 0.208558 0.946149 O\n0.558890 0.791442 0.446149 O\n0.058890 0.708558 0.553851 O\n0.558890 0.708558 0.946149 O\n0.058890 0.791442 0.053851 O\n0.441110 0.208558 0.553851 O\n0.941110 0.291442 0.446149 O\n0.324939 0.276646 0.273530 O\n0.824939 0.223354 0.726470 O\n0.675061 0.776646 0.226470 O\n0.175061 0.723354 0.773530 O\n0.675061 0.723354 0.726470 O\n0.175061 0.776646 0.273530 O\n0.324939 0.223354 0.773530 O\n0.824939 0.276646 0.226470 O\n0.178567 0.078569 0.123993 O\n0.678567 0.421431 0.876007 O\n0.821433 0.578569 0.376007 O\n0.321433 0.921431 0.623993 O\n0.821433 0.921431 0.876007 O\n0.321433 0.578569 0.123993 O\n0.178567 0.421431 0.623993 O\n0.678567 0.078569 0.376007 O\n0.240893 0.518204 0.400059 O\n0.740893 0.981796 0.599941 O\n0.759107 0.018204 0.099941 O\n0.259107 0.481796 0.900059 O\n0.759107 0.481796 0.599941 O\n0.259107 0.018204 0.400059 O\n0.240893 0.981796 0.900059 O\n0.740893 0.518204 0.099941 O\n",
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"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:43:00.301506Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n12.370837 3.864345 0.000000\n-12.370837 3.864345 0.000000\n0.000000 2.429589 8.496108\nRb Cd Cl\n8 2 12\ndirect\n0.526308 0.473692 0.250000 Rb\n0.473692 0.526308 0.750000 Rb\n0.011158 0.652786 0.107140 Rb\n0.357144 0.642856 0.250000 Rb\n0.347214 0.988842 0.392860 Rb\n0.988842 0.347214 0.892860 Rb\n0.642856 0.357144 0.750000 Rb\n0.652786 0.011158 0.607140 Rb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.296792 0.174955 0.585107 Cl\n0.755212 0.327709 0.450722 Cl\n0.900574 0.742710 0.450998 Cl\n0.703208 0.825045 0.414893 Cl\n0.244788 0.672291 0.549278 Cl\n0.099426 0.257290 0.549002 Cl\n0.327709 0.755212 0.950722 Cl\n0.742710 0.900574 0.950998 Cl\n0.174955 0.296792 0.085107 Cl\n0.672291 0.244788 0.049278 Cl\n0.257290 0.099426 0.049002 Cl\n0.825045 0.703208 0.914893 Cl\n",
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{
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"id": "mp-558923",
"created_at": "2022-09-04T14:47:26.555854Z",
"structure_string": "K4 Tb4 Cr8 O32\n1.0\n5.811857 0.000000 0.000000\n0.000000 9.213665 0.000000\n0.000000 0.000000 13.910261\nK Tb Cr O\n4 4 8 32\ndirect\n0.737155 0.091023 0.587375 K\n0.762845 0.908977 0.087375 K\n0.262845 0.591023 0.912625 K\n0.237155 0.408977 0.412625 K\n0.223159 0.042082 0.857845 Tb\n0.723159 0.457918 0.142155 Tb\n0.276841 0.957918 0.357845 Tb\n0.776841 0.542082 0.642155 Tb\n0.732590 0.152956 0.337753 Cr\n0.267410 0.652956 0.162247 Cr\n0.271745 0.815707 0.617370 Cr\n0.728255 0.315707 0.882630 Cr\n0.232590 0.347044 0.662247 Cr\n0.767410 0.847044 0.837753 Cr\n0.228255 0.184293 0.117370 Cr\n0.771745 0.684293 0.382630 Cr\n0.484047 0.696904 0.603820 O\n0.980491 0.232087 0.892747 O\n0.015953 0.303096 0.103820 O\n0.254038 0.190806 0.720765 O\n0.792886 0.554999 0.466245 O\n0.984047 0.803096 0.396180 O\n0.172107 0.484734 0.733431 O\n0.292886 0.945001 0.533755 O\n0.794652 0.610418 0.273943 O\n0.327893 0.515266 0.233431 O\n0.754038 0.309194 0.279235 O\n0.672107 0.015266 0.266569 O\n0.207114 0.054999 0.033755 O\n0.495160 0.656720 0.087411 O\n0.028238 0.620316 0.098131 O\n0.705348 0.389582 0.773943 O\n0.019509 0.732087 0.607253 O\n0.519509 0.767913 0.392747 O\n0.504840 0.156720 0.412589 O\n0.205348 0.110418 0.226057 O\n0.004840 0.343280 0.587411 O\n0.515953 0.196904 0.896180 O\n0.707114 0.445001 0.966245 O\n0.745962 0.690806 0.779235 O\n0.971762 0.120316 0.401869 O\n0.995160 0.843280 0.912589 O\n0.294652 0.889582 0.726057 O\n0.471762 0.379684 0.598131 O\n0.245962 0.809194 0.220765 O\n0.827893 0.984734 0.766569 O\n0.480491 0.267913 0.107253 O\n0.528238 0.879684 0.901869 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Tb",
"Cr",
"O"
],
"chemical_system": "Cr-K-O-Tb",
"density": 3.834476567378497,
"density_atomic": 0.0644404583677232,
"volume": 744.8736588137327,
"volume_molar": 9.345279212067737,
"formula_full": "K4 Tb4 Cr8 O32",
"formula_reduced": "KTbCr2O8",
"formula_anonymous": "ABC2D8",
"energy": -370.82700212,
"energy_per_atom": -7.725562544166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.85100212,
"band_gap": 2.596,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.152000Z",
"spacegroup": 19
}
]
}