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{
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{
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"structure_string": "Ca3 Bi1 Au14\n1.0\n2.776122 -4.808384 0.000000\n2.776122 4.808384 0.000000\n0.000000 0.000000 14.132127\nCa Bi Au\n3 1 14\ndirect\n0.333333 0.666667 0.666921 Ca\n0.000000 0.000000 0.994449 Ca\n0.666667 0.333333 0.340166 Ca\n0.000000 0.000000 0.250175 Bi\n0.666667 0.333333 0.583857 Au\n0.333333 0.666667 0.913393 Au\n0.499226 0.500774 0.119458 Au\n0.167358 0.832642 0.464158 Au\n0.833211 0.166789 0.791673 Au\n0.499226 0.998452 0.119458 Au\n0.167358 0.334716 0.464158 Au\n0.833211 0.666422 0.791673 Au\n0.333333 0.666667 0.292981 Au\n0.000000 0.000000 0.626935 Au\n0.666667 0.333333 0.955261 Au\n0.001548 0.500774 0.119458 Au\n0.665284 0.832642 0.464158 Au\n0.333578 0.166789 0.791673 Au\n",
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{
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{
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"structure_string": "Er4 Cu4 S8\n1.0\n3.961510 0.000000 0.000000\n0.000000 6.243261 0.000000\n0.000000 0.000000 13.333505\nEr Cu S\n4 4 8\ndirect\n0.227375 0.250132 0.133688 Er\n0.772625 0.750132 0.366312 Er\n0.272625 0.749868 0.633688 Er\n0.727375 0.249868 0.866312 Er\n0.297674 0.851524 0.946171 Cu\n0.797674 0.648476 0.053829 Cu\n0.702326 0.351524 0.553829 Cu\n0.202326 0.148476 0.446171 Cu\n0.770363 0.512341 0.705670 S\n0.729637 0.487659 0.205670 S\n0.270363 0.987659 0.294330 S\n0.228645 0.488029 0.959852 S\n0.771355 0.988029 0.540148 S\n0.728645 0.011971 0.040148 S\n0.271355 0.511971 0.459852 S\n0.229637 0.012341 0.794330 S\n",
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{
"id": "mp-1226118",
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"structure_string": "Cs4 Bi1 Sb1 Cl12\n1.0\n7.765975 0.000000 0.000000\n0.000000 7.765975 0.000000\n0.000000 0.000000 10.723518\nCs Bi Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.779309 Cs\n0.000000 0.500000 0.220691 Cs\n0.500000 0.000000 0.220691 Cs\n0.000000 0.500000 0.779309 Cs\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.745539 Cl\n0.500000 0.500000 0.274072 Cl\n0.720205 0.720205 0.500000 Cl\n0.247853 0.247853 0.000000 Cl\n0.720205 0.279795 0.500000 Cl\n0.247853 0.752147 0.000000 Cl\n0.000000 0.000000 0.254461 Cl\n0.500000 0.500000 0.725928 Cl\n0.279795 0.279795 0.500000 Cl\n0.752147 0.752147 0.000000 Cl\n0.279795 0.720205 0.500000 Cl\n0.752147 0.247853 0.000000 Cl\n",
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{
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"structure_string": "Bi8 S4\n1.0\n-0.045490 0.000000 4.168119\n7.297542 0.000000 -1.839048\n0.000000 11.884725 0.000000\nBi S\n8 4\ndirect\n0.537229 0.009054 0.347451 Bi\n0.962771 0.990946 0.847451 Bi\n0.462771 0.990946 0.652549 Bi\n0.037229 0.009054 0.152549 Bi\n0.202828 0.374648 0.379110 Bi\n0.297172 0.625352 0.879110 Bi\n0.797172 0.625352 0.620890 Bi\n0.702828 0.374648 0.120890 Bi\n0.675143 0.346944 0.899662 S\n0.824857 0.653056 0.399662 S\n0.324857 0.653056 0.100338 S\n0.175143 0.346944 0.600338 S\n",
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"elements": [
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"formula_full": "Na6 Mo8 P10 O48",
"formula_reduced": "Na3Mo4P5O24",
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"formation_energy": null,
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"energy_uncorrected": -502.27101816,
"band_gap": 2.4775,
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"updated_at": "2021-11-28T01:35:14.817000Z",
"spacegroup": 9
},
{
"id": "mp-1095725",
"created_at": "2022-09-04T14:41:07.364724Z",
"structure_string": "In1 Hg1 Pb2\n1.0\n-5.736310 6.043410 8.564927\n5.736310 -6.043410 8.564927\n5.736310 6.043410 -8.564927\nIn Hg Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Hg\n0.000000 0.244667 0.244667 Pb\n0.000000 0.755333 0.755333 Pb\n",
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],
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"density": 1.0203740094064706,
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"volume": 1187.6769536908666,
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"formula_full": "In1 Hg1 Pb2",
"formula_reduced": "InHgPb2",
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"updated_at": "2021-11-28T01:35:13.369000Z",
"spacegroup": 71
},
{
"id": "mp-978989",
"created_at": "2022-09-04T14:41:07.368963Z",
"structure_string": "Tc14 B6\n1.0\n3.758515 -6.509939 0.000000\n3.758515 6.509939 0.000000\n0.000000 0.000000 4.866513\nTc B\n14 6\ndirect\n0.545647 0.454353 0.048915 Tc\n0.454353 0.545647 0.548915 Tc\n0.545647 0.091293 0.048915 Tc\n0.908707 0.454353 0.048915 Tc\n0.091293 0.545647 0.548915 Tc\n0.454353 0.908707 0.548915 Tc\n0.123641 0.876359 0.254315 Tc\n0.876359 0.123641 0.754315 Tc\n0.123641 0.247282 0.254315 Tc\n0.752718 0.876359 0.254315 Tc\n0.247282 0.123641 0.754315 Tc\n0.876359 0.752718 0.754315 Tc\n0.333333 0.666667 0.082829 Tc\n0.666667 0.333333 0.582829 Tc\n0.810558 0.621116 0.339820 B\n0.189442 0.810558 0.839820 B\n0.810558 0.189442 0.339820 B\n0.378884 0.189442 0.339820 B\n0.621116 0.810558 0.839820 B\n0.189442 0.378884 0.839820 B\n",
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]
}