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{
"id": "mp-20713",
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{
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"structure_string": "Ta4 Cu2 O12\n1.0\n4.794611 0.000000 0.000000\n0.000000 4.794611 0.000000\n0.000000 0.000000 9.164897\nTa Cu O\n4 2 12\ndirect\n0.000000 0.000000 0.668477 Ta\n0.500000 0.500000 0.168477 Ta\n0.500000 0.500000 0.831523 Ta\n0.000000 0.000000 0.331523 Ta\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.203979 0.796021 0.824118 O\n0.703979 0.703979 0.324118 O\n0.812457 0.187543 0.500000 O\n0.296021 0.296021 0.675882 O\n0.796021 0.203979 0.824118 O\n0.187543 0.812457 0.500000 O\n0.312457 0.312457 0.000000 O\n0.687543 0.687543 0.000000 O\n0.296021 0.296021 0.324118 O\n0.203979 0.796021 0.175882 O\n0.703979 0.703979 0.675882 O\n0.796021 0.203979 0.175882 O\n",
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"formula_full": "Ta4 Cu2 O12",
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},
{
"id": "mp-558875",
"created_at": "2022-09-04T14:45:27.060344Z",
"structure_string": "Ho4 Te8 Cl4 O20\n1.0\n7.662876 0.000000 0.000000\n-0.275388 8.010430 0.000000\n-1.662656 -2.008640 10.080465\nHo Te Cl O\n4 8 4 20\ndirect\n0.261990 0.511933 0.052722 Ho\n0.754643 0.006995 0.020379 Ho\n0.738010 0.488067 0.947278 Ho\n0.245357 0.993005 0.979621 Ho\n0.054903 0.244751 0.741719 Te\n0.945097 0.755249 0.258281 Te\n0.328829 0.622981 0.740598 Te\n0.503571 0.076141 0.737644 Te\n0.123409 0.207548 0.262763 Te\n0.671171 0.377019 0.259402 Te\n0.496429 0.923859 0.262356 Te\n0.876591 0.792452 0.737237 Te\n0.670134 0.425505 0.661440 Cl\n0.329866 0.574495 0.338560 Cl\n0.837085 0.107058 0.416899 Cl\n0.162915 0.892942 0.583101 Cl\n0.825385 0.586985 0.340165 O\n0.438946 0.544924 0.892247 O\n0.784908 0.743618 0.887729 O\n0.671723 0.913698 0.663234 O\n0.561054 0.455076 0.107753 O\n0.275215 0.195843 0.843327 O\n0.724785 0.804157 0.156673 O\n0.987969 0.597962 0.108834 O\n0.845182 0.275293 0.158305 O\n0.667833 0.202634 0.884920 O\n0.012031 0.402038 0.891166 O\n0.174615 0.413015 0.659835 O\n0.328277 0.086302 0.336766 O\n0.533195 0.076621 0.142384 O\n0.970132 0.006803 0.855779 O\n0.466805 0.923379 0.857616 O\n0.215092 0.256382 0.112271 O\n0.154818 0.724707 0.841695 O\n0.332167 0.797366 0.115080 O\n0.029868 0.993197 0.144221 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 5.749174697961192,
"density_atomic": 0.05818007907240837,
"volume": 618.7684955738198,
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"formula_full": "Ho4 Te8 Cl4 O20",
"formula_reduced": "HoTe2ClO5",
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},
{
"id": "mp-15748",
"created_at": "2022-09-04T14:45:27.043930Z",
"structure_string": "Sr4 Cu2 Si4 O14\n1.0\n8.206475 0.000000 0.000000\n0.000000 8.206475 0.000000\n0.000000 0.000000 5.111436\nSr Cu Si O\n4 2 4 14\ndirect\n0.666534 0.166534 0.991154 Sr\n0.833466 0.666534 0.008846 Sr\n0.166534 0.333466 0.008846 Sr\n0.333466 0.833466 0.991154 Sr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.863777 0.363777 0.536529 Si\n0.636223 0.863777 0.463471 Si\n0.363777 0.136223 0.463471 Si\n0.136223 0.636223 0.536529 Si\n0.693260 0.418522 0.679605 O\n0.306740 0.581478 0.679605 O\n0.418522 0.306740 0.320395 O\n0.581478 0.693260 0.320395 O\n0.918522 0.193260 0.679605 O\n0.806740 0.918522 0.320395 O\n0.193260 0.081478 0.320395 O\n0.081478 0.806740 0.679605 O\n0.864999 0.364999 0.220503 O\n0.635001 0.864999 0.779497 O\n0.000000 0.500000 0.652542 O\n0.500000 0.000000 0.347458 O\n0.135001 0.635001 0.220503 O\n0.364999 0.135001 0.779497 O\n",
"nsites": 24,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Cu-O-Si-Sr",
"density": 3.9261501546490205,
"density_atomic": 0.06971962021452012,
"volume": 344.2359543289889,
"volume_molar": 8.637655715092093,
"formula_full": "Sr4 Cu2 Si4 O14",
"formula_reduced": "Sr2CuSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -177.42505212,
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"spacegroup": 113
},
{
"id": "mp-652961",
"created_at": "2022-09-04T14:45:27.047970Z",
"structure_string": "La6 Ga2 Ge10 O32\n1.0\n-4.888958 0.000000 0.000000\n-0.005554 -8.213026 0.000000\n1.183606 0.205445 15.820488\nLa Ga Ge O\n6 2 10 32\ndirect\n0.022274 0.134707 0.249482 La\n0.026919 0.735811 0.454940 La\n0.973081 0.264189 0.545060 La\n0.021330 0.737675 0.035403 La\n0.977726 0.865293 0.750518 La\n0.978670 0.262325 0.964597 La\n0.506364 0.193325 0.743405 Ga\n0.493636 0.806675 0.256595 Ga\n0.520165 0.944408 0.911496 Ge\n0.009743 0.567382 0.243872 Ge\n0.484224 0.944135 0.585649 Ge\n0.478615 0.437867 0.126080 Ge\n0.552997 0.433273 0.361343 Ge\n0.990257 0.432618 0.756128 Ge\n0.515776 0.055865 0.414351 Ge\n0.447003 0.566727 0.638657 Ge\n0.479835 0.055592 0.088504 Ge\n0.521385 0.562133 0.873920 Ge\n0.129013 0.918806 0.594668 O\n0.207165 0.720764 0.186481 O\n0.689940 0.065642 0.663677 O\n0.189122 0.282713 0.692501 O\n0.810878 0.717287 0.307499 O\n0.238356 0.523310 0.546412 O\n0.118749 0.062831 0.094750 O\n0.748460 0.521845 0.961941 O\n0.744902 0.584239 0.147172 O\n0.792835 0.279236 0.813519 O\n0.761644 0.476690 0.453588 O\n0.667974 0.251567 0.109719 O\n0.870987 0.081194 0.405332 O\n0.551082 0.854427 0.481635 O\n0.713908 0.417957 0.658219 O\n0.310060 0.934358 0.336323 O\n0.546489 0.864627 0.033266 O\n0.795776 0.393420 0.282600 O\n0.448918 0.145573 0.518365 O\n0.453511 0.135373 0.966734 O\n0.332026 0.748433 0.890281 O\n0.604361 0.992355 0.196681 O\n0.204224 0.606580 0.717400 O\n0.255098 0.415761 0.852828 O\n0.762502 0.607533 0.796596 O\n0.395639 0.007645 0.803319 O\n0.371312 0.244866 0.360746 O\n0.286092 0.582043 0.341781 O\n0.881251 0.937169 0.905250 O\n0.237498 0.392467 0.203404 O\n0.251540 0.478155 0.038059 O\n0.628688 0.755134 0.639254 O\n",
"nsites": 50,
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],
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"formula_full": "La6 Ga2 Ge10 O32",
"formula_reduced": "La3GaGe5O16",
"formula_anonymous": "AB3C5D16",
"energy": -376.93796728,
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"spacegroup": 2
},
{
"id": "mp-1104358",
"created_at": "2022-09-04T14:45:27.551688Z",
"structure_string": "Al2 N6 Cl6\n1.0\n4.701386 0.000000 0.000000\n0.200284 7.095565 0.000000\n1.166472 0.587509 9.257875\nAl N Cl\n2 6 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.727013 0.707793 0.012609 N\n0.272987 0.292207 0.987391 N\n0.281536 0.190816 0.466971 N\n0.718464 0.809184 0.533029 N\n0.031513 0.990079 0.706450 N\n0.968487 0.009921 0.293550 N\n0.992791 0.502279 0.764999 Cl\n0.007209 0.497721 0.235001 Cl\n0.571427 0.240209 0.049114 Cl\n0.428573 0.759791 0.950886 Cl\n0.530576 0.234642 0.561971 Cl\n0.469424 0.765358 0.438029 Cl\n",
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"spacegroup": 2
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{
"id": "mp-672267",
"created_at": "2022-09-04T14:45:27.052528Z",
"structure_string": "Ce2 Sn4 Pt4\n1.0\n4.630607 0.000000 0.000000\n0.000000 4.630607 0.000000\n0.000000 0.000000 10.586392\nCe Sn Pt\n2 4 4\ndirect\n0.000000 0.500000 0.243724 Ce\n0.500000 0.000000 0.756276 Ce\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.874417 Sn\n0.500000 0.000000 0.125583 Sn\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.630071 Pt\n0.500000 0.000000 0.369929 Pt\n",
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"formula_full": "Ce2 Sn4 Pt4",
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{
"id": "mp-561093",
"created_at": "2022-09-04T14:45:26.973349Z",
"structure_string": "Rb8 Cr8 O28\n1.0\n7.822825 0.000000 0.000000\n0.000000 7.888487 0.000000\n0.000000 6.945531 13.987116\nRb Cr O\n8 8 28\ndirect\n0.275553 0.061144 0.633159 Rb\n0.224447 0.061144 0.133159 Rb\n0.117702 0.516344 0.841709 Rb\n0.724447 0.938856 0.366841 Rb\n0.617702 0.483656 0.658291 Rb\n0.882298 0.483656 0.158291 Rb\n0.775553 0.938856 0.866841 Rb\n0.382298 0.516344 0.341709 Rb\n0.665378 0.396967 0.920667 Cr\n0.783947 0.007019 0.612175 Cr\n0.165378 0.603033 0.579333 Cr\n0.834622 0.396967 0.420667 Cr\n0.216053 0.992981 0.387825 Cr\n0.283947 0.992981 0.887825 Cr\n0.334622 0.603033 0.079333 Cr\n0.716053 0.007019 0.112175 Cr\n0.913305 0.862738 0.694410 O\n0.151550 0.898881 0.839612 O\n0.675887 0.894445 0.563883 O\n0.589732 0.190453 0.023048 O\n0.348450 0.898881 0.339612 O\n0.497207 0.476315 0.138153 O\n0.824113 0.894445 0.063883 O\n0.724892 0.329632 0.351561 O\n0.410268 0.809547 0.976952 O\n0.775108 0.329632 0.851561 O\n0.208306 0.478417 0.045334 O\n0.651550 0.101119 0.660388 O\n0.502793 0.523685 0.861847 O\n0.002793 0.476315 0.638153 O\n0.586695 0.862738 0.194410 O\n0.708306 0.521583 0.454666 O\n0.224892 0.670368 0.148439 O\n0.175887 0.105555 0.936117 O\n0.291694 0.478417 0.545334 O\n0.910268 0.190453 0.523048 O\n0.997207 0.523685 0.361847 O\n0.413305 0.137262 0.805590 O\n0.086695 0.137262 0.305590 O\n0.791694 0.521583 0.954666 O\n0.324113 0.105555 0.436117 O\n0.089732 0.809547 0.476952 O\n0.275108 0.670368 0.648439 O\n0.848450 0.101119 0.160388 O\n",
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"formula_full": "Rb8 Cr8 O28",
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{
"id": "mp-4417",
"created_at": "2022-09-04T14:45:27.215171Z",
"structure_string": "Al4 S6 O24\n1.0\n7.591506 -4.070878 0.000000\n7.591506 4.070878 0.000000\n5.408533 0.000000 6.704534\nAl S O\n4 6 24\ndirect\n0.144191 0.144191 0.144191 Al\n0.855809 0.855809 0.855809 Al\n0.351663 0.351663 0.351663 Al\n0.648337 0.648337 0.648337 Al\n0.539263 0.963321 0.248675 S\n0.248675 0.539263 0.963321 S\n0.963321 0.248674 0.539263 S\n0.751325 0.460737 0.036679 S\n0.460737 0.036679 0.751325 S\n0.036679 0.751325 0.460737 S\n0.187726 0.549251 0.470450 O\n0.470450 0.187726 0.549251 O\n0.549251 0.470450 0.187726 O\n0.812274 0.450749 0.529550 O\n0.529550 0.812274 0.450749 O\n0.450749 0.529550 0.812274 O\n0.106894 0.899342 0.266683 O\n0.266683 0.106894 0.899342 O\n0.899342 0.266683 0.106894 O\n0.893106 0.100658 0.733317 O\n0.209540 0.377138 0.991586 O\n0.377138 0.991586 0.209540 O\n0.991586 0.209540 0.377138 O\n0.790460 0.622862 0.008414 O\n0.622862 0.008414 0.790460 O\n0.008414 0.790460 0.622862 O\n0.232309 0.518941 0.153914 O\n0.518941 0.153914 0.232309 O\n0.153914 0.232309 0.518941 O\n0.767691 0.481059 0.846086 O\n0.481059 0.846086 0.767691 O\n0.846086 0.767691 0.481059 O\n0.100658 0.733317 0.893106 O\n0.733317 0.893106 0.100658 O\n",
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"formula_full": "Al4 S6 O24",
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},
{
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{
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"structure_string": "Tb6 Cu6 Sb8\n1.0\n-4.804821 4.804821 4.804821\n4.804821 -4.804821 4.804821\n4.804821 4.804821 -4.804821\nTb Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 Tb\n0.625000 0.750000 0.375000 Tb\n0.250000 0.125000 0.875000 Tb\n0.750000 0.375000 0.625000 Tb\n0.125000 0.875000 0.250000 Tb\n0.375000 0.625000 0.750000 Tb\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.660072 0.500000 0.000000 Sb\n0.500000 0.000000 0.660072 Sb\n0.000000 0.660072 0.500000 Sb\n0.839928 0.839928 0.839928 Sb\n0.500000 0.000000 0.160072 Sb\n0.160072 0.500000 0.000000 Sb\n0.000000 0.160072 0.500000 Sb\n0.339928 0.339928 0.339928 Sb\n",
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]
}