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{
"id": "mp-1112997",
"created_at": "2022-09-04T14:45:30.851338Z",
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{
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"formula_full": "Cu1 Ni3 C8 O24",
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{
"id": "mp-15902",
"created_at": "2022-09-04T14:45:30.679560Z",
"structure_string": "Li2 Ca2 Ta3 O10\n1.0\n-1.993611 1.993611 13.266014\n1.993611 -1.993611 13.266014\n1.993611 1.993611 -13.266014\nLi Ca Ta O\n2 2 3 10\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.415070 0.415070 0.000000 Ca\n0.584930 0.584930 0.000000 Ca\n0.845500 0.845500 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.154500 0.154500 0.000000 Ta\n0.355523 0.855523 0.500000 O\n0.773945 0.773945 0.000000 O\n0.226055 0.226055 0.000000 O\n0.500000 0.000000 0.500000 O\n0.855523 0.355523 0.500000 O\n0.000000 0.500000 0.500000 O\n0.925175 0.925175 0.000000 O\n0.074825 0.074825 0.000000 O\n0.144477 0.644477 0.500000 O\n0.644477 0.144477 0.500000 O\n",
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"formula_full": "Li2 Ca2 Ta3 O10",
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"energy": -147.44900781,
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{
"id": "mp-1213908",
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"structure_string": "Ce6 Ge10\n1.0\n0.000000 7.079528 8.868113\n2.948132 0.000000 8.868113\n2.948132 7.079528 0.000000\nCe Ge\n6 10\ndirect\n0.035727 0.128300 0.346714 Ce\n0.346714 0.489259 0.035727 Ce\n0.121700 0.214273 0.760741 Ce\n0.760741 0.903286 0.121700 Ce\n0.449002 0.550998 0.449002 Ce\n0.699002 0.800998 0.699002 Ce\n0.525709 0.800263 0.196541 Ge\n0.196541 0.477488 0.525709 Ge\n0.449737 0.724291 0.772512 Ge\n0.772512 0.053459 0.449737 Ge\n0.302829 0.329572 0.783705 Ge\n0.783705 0.583893 0.302829 Ge\n0.920428 0.947171 0.666107 Ge\n0.666107 0.466295 0.920428 Ge\n0.001273 0.998727 0.001273 Ge\n0.251273 0.248727 0.251273 Ge\n",
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"formula_full": "Ce6 Ge10",
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{
"id": "mp-16684",
"created_at": "2022-09-04T14:45:30.696591Z",
"structure_string": "Pr4 Cu4 S8\n1.0\n7.250737 0.000000 0.000000\n0.000000 6.546887 0.000000\n0.000000 0.914857 6.859450\nPr Cu S\n4 4 8\ndirect\n0.949318 0.809508 0.799777 Pr\n0.449318 0.190492 0.700223 Pr\n0.050682 0.190492 0.200223 Pr\n0.550682 0.809508 0.299777 Pr\n0.664728 0.426886 0.048059 Cu\n0.335272 0.573114 0.951941 Cu\n0.164728 0.573114 0.451941 Cu\n0.835272 0.426886 0.548059 Cu\n0.725797 0.087001 0.001193 S\n0.225797 0.912999 0.498807 S\n0.274203 0.912999 0.998807 S\n0.774203 0.087001 0.501193 S\n0.114678 0.410789 0.776912 S\n0.385322 0.410789 0.276912 S\n0.885322 0.589211 0.223088 S\n0.614678 0.589211 0.723088 S\n",
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"density": 5.478761154878079,
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"formula_full": "Pr4 Cu4 S8",
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{
"id": "mp-1191920",
"created_at": "2022-09-04T14:45:30.707015Z",
"structure_string": "Pr2 Mn3 Cu9 As7\n1.0\n4.963653 -8.597299 0.000000\n4.963653 8.597299 0.000000\n0.000000 0.000000 4.007440\nPr Mn Cu As\n2 3 9 7\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.500000 Pr\n0.430324 0.542873 0.500000 Mn\n0.112549 0.569676 0.500000 Mn\n0.457127 0.887451 0.500000 Mn\n0.380785 0.291199 0.000000 Cu\n0.910414 0.619215 0.000000 Cu\n0.708801 0.089586 0.000000 Cu\n0.616077 0.787076 0.000000 Cu\n0.170999 0.383923 0.000000 Cu\n0.212924 0.829001 0.000000 Cu\n0.757557 0.710094 0.500000 Cu\n0.952537 0.242443 0.500000 Cu\n0.289906 0.047463 0.500000 Cu\n0.627743 0.544332 0.000000 As\n0.916589 0.372257 0.000000 As\n0.455668 0.083411 0.000000 As\n0.746467 0.960451 0.500000 As\n0.213983 0.253533 0.500000 As\n0.039549 0.786017 0.500000 As\n0.333333 0.666667 0.000000 As\n",
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"formula_full": "Pr2 Mn3 Cu9 As7",
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{
"id": "mp-1215396",
"created_at": "2022-09-04T14:45:30.710144Z",
"structure_string": "Zr4 B15 Ir12\n1.0\n3.548591 0.000000 0.000000\n-0.005220 7.593939 0.000000\n-0.019131 -0.007228 13.147076\nZr B Ir\n4 15 12\ndirect\n0.249999 0.498986 0.831397 Zr\n0.249081 0.000792 0.335094 Zr\n0.750919 0.999208 0.664906 Zr\n0.750001 0.501014 0.168603 Zr\n0.500000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.761049 0.327120 0.722459 B\n0.753487 0.826178 0.225136 B\n0.751240 0.750873 0.799796 B\n0.759377 0.251295 0.303043 B\n0.750165 0.423885 0.974579 B\n0.764489 0.920857 0.475292 B\n0.246513 0.173822 0.774864 B\n0.238951 0.672880 0.277541 B\n0.240623 0.748705 0.696957 B\n0.248760 0.249127 0.200204 B\n0.235511 0.079143 0.524708 B\n0.249835 0.576115 0.025421 B\n0.740265 0.591983 0.663542 Ir\n0.750849 0.091485 0.163876 Ir\n0.750584 0.707444 0.963017 Ir\n0.735553 0.209948 0.465010 Ir\n0.748500 0.199869 0.872417 Ir\n0.739930 0.699001 0.372116 Ir\n0.249151 0.908515 0.836124 Ir\n0.259735 0.408017 0.336458 Ir\n0.264447 0.790052 0.534990 Ir\n0.249416 0.292556 0.036983 Ir\n0.260070 0.300999 0.627884 Ir\n0.251500 0.800131 0.127583 Ir\n",
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"volume": 354.28455888861237,
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{
"id": "mp-766713",
"created_at": "2022-09-04T14:45:30.711341Z",
"structure_string": "Zn2 Fe4 As4 H4 O20\n1.0\n7.811269 0.000000 0.000000\n0.000000 6.752001 0.000000\n0.000000 6.572493 7.476167\nZn Fe As H O\n2 4 4 4 20\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.362781 0.966210 0.263620 Fe\n0.862781 0.033790 0.236380 Fe\n0.137219 0.966210 0.763620 Fe\n0.637219 0.033790 0.736380 Fe\n0.625710 0.609130 0.632688 As\n0.125710 0.390870 0.867312 As\n0.874290 0.609130 0.132688 As\n0.374290 0.390870 0.367312 As\n0.618744 0.107017 0.047537 H\n0.118744 0.892983 0.452463 H\n0.881256 0.107017 0.547537 H\n0.381256 0.892983 0.952463 H\n0.118593 0.293654 0.745026 O\n0.634132 0.270657 0.787362 O\n0.445326 0.717485 0.505744 O\n0.809629 0.727674 0.504685 O\n0.309629 0.272326 0.995315 O\n0.115161 0.886028 0.356822 O\n0.945326 0.282515 0.994256 O\n0.615161 0.113972 0.143178 O\n0.134132 0.729343 0.712638 O\n0.618593 0.706346 0.754974 O\n0.381407 0.293654 0.245026 O\n0.865868 0.270657 0.287362 O\n0.384839 0.886028 0.856822 O\n0.054674 0.717485 0.005744 O\n0.884839 0.113972 0.643178 O\n0.690371 0.727674 0.004685 O\n0.190371 0.272326 0.495315 O\n0.554674 0.282515 0.494256 O\n0.365868 0.729343 0.212638 O\n0.881407 0.706346 0.254974 O\n",
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{
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"created_at": "2022-09-04T14:45:30.682776Z",
"structure_string": "Li3 Cu4 Sb1 O8\n1.0\n2.954073 5.454250 0.000000\n-2.954073 5.454250 0.000000\n0.000000 2.966604 5.025987\nLi Cu Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.716973 0.716973 0.764398 O\n0.291801 0.752335 0.234771 O\n0.752335 0.291801 0.234771 O\n0.283027 0.283027 0.235602 O\n0.208723 0.208723 0.759322 O\n0.708199 0.247665 0.765229 O\n0.247665 0.708199 0.765229 O\n0.791277 0.791277 0.240678 O\n",
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{
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"structure_string": "Cs1 Mg14 Cd1\n1.0\n6.625164 0.042246 0.000000\n-3.275996 5.674191 0.000000\n0.000000 0.000000 10.841980\nCs Mg Cd\n1 14 1\ndirect\n0.166203 0.333101 0.125000 Cs\n0.166630 0.333315 0.625000 Mg\n0.161139 0.830569 0.625000 Mg\n0.662025 0.322910 0.125000 Mg\n0.668530 0.338201 0.625000 Mg\n0.662025 0.839114 0.125000 Mg\n0.668530 0.830327 0.625000 Mg\n0.340538 0.161221 0.395887 Mg\n0.340538 0.161221 0.854113 Mg\n0.340538 0.679317 0.395887 Mg\n0.340538 0.679317 0.854113 Mg\n0.820213 0.160107 0.394879 Mg\n0.820213 0.160107 0.855121 Mg\n0.833751 0.666876 0.371644 Mg\n0.833751 0.666876 0.878356 Mg\n0.174838 0.837419 0.125000 Cd\n",
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},
{
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"structure_string": "Tm2 Cu1 Ge6\n1.0\n0.000000 4.021898 0.000000\n4.037806 0.000000 0.000000\n0.000000 -2.010949 -10.606568\nTm Cu Ge\n2 1 6\ndirect\n0.777345 0.500000 0.554690 Tm\n0.112572 0.500000 0.225144 Tm\n0.558841 0.000000 0.117681 Cu\n0.496481 0.500000 0.992962 Ge\n0.379299 0.500000 0.758599 Ge\n0.996730 0.000000 0.993460 Ge\n0.878499 0.000000 0.756997 Ge\n0.667249 0.000000 0.334498 Ge\n0.239985 0.000000 0.479969 Ge\n",
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"elements": [
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],
"chemical_system": "Cu-Ge-Tm",
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"volume": 172.24688706432897,
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"formula_full": "Tm2 Cu1 Ge6",
"formula_reduced": "Tm2CuGe6",
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},
{
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"structure_string": "Mg4 Cr6 O16\n1.0\n2.929104 -5.073357 0.000000\n2.929104 5.073357 0.000000\n0.000000 0.000000 9.496309\nMg Cr O\n4 6 16\ndirect\n0.666667 0.333333 0.020247 Mg\n0.333333 0.666667 0.520247 Mg\n0.666667 0.333333 0.422489 Mg\n0.333333 0.666667 0.922489 Mg\n0.672805 0.836403 0.243790 Cr\n0.836403 0.163597 0.743790 Cr\n0.163597 0.327195 0.243790 Cr\n0.836403 0.672805 0.743790 Cr\n0.327195 0.163597 0.743790 Cr\n0.163597 0.836403 0.243790 Cr\n0.836548 0.163452 0.148753 O\n0.673096 0.836548 0.648753 O\n0.163452 0.326904 0.648753 O\n0.836548 0.673096 0.148753 O\n0.326904 0.163452 0.148753 O\n0.163452 0.836548 0.648753 O\n0.519137 0.480863 0.863037 O\n0.038274 0.519137 0.363037 O\n0.480863 0.961726 0.363037 O\n0.519137 0.038274 0.863037 O\n0.000000 0.000000 0.352528 O\n0.000000 0.000000 0.852528 O\n0.333333 0.666667 0.131501 O\n0.961726 0.480863 0.863037 O\n0.480863 0.519137 0.363037 O\n0.666667 0.333333 0.631501 O\n",
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"formula_full": "Mg4 Cr6 O16",
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"updated_at": "2021-11-28T01:37:11.758000Z",
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}
]
}