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{
"id": "jvasp-110952",
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"updated_at": "2022-09-04T14:38:37.111917Z",
"structure_string": "Zn1 Hg1 Se2\n1.0\n4.059582 0.012701 6.175220\n1.857455 3.609740 6.175220\n0.020746 0.012701 7.390069\nZn Hg Se\n1 1 2\ndirect\n0.498937 0.498935 0.498935 Zn\n0.003196 0.003196 0.003196 Hg\n0.130996 0.130996 0.130996 Se\n0.616873 0.616872 0.616871 Se\n",
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{
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{
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"structure_string": "Nd2 Fe12 P7\n1.0\n4.510436 -7.812305 -0.000000\n4.510436 7.812305 0.000000\n0.000000 0.000000 3.687644\nNd Fe P\n2 12 7\ndirect\n0.333334 0.666667 0.000000 Nd\n0.666667 0.333334 0.499999 Nd\n0.885966 0.790499 0.499999 Fe\n0.209501 0.095467 0.499999 Fe\n0.904533 0.114035 0.499999 Fe\n0.382277 0.431110 0.499999 Fe\n0.568891 0.951168 0.499999 Fe\n0.048833 0.617723 0.499999 Fe\n0.150988 0.270695 0.000000 Fe\n0.729306 0.880293 0.000000 Fe\n0.632804 0.576350 0.000000 Fe\n0.423650 0.056453 0.000000 Fe\n0.943547 0.367197 0.000000 Fe\n0.119708 0.849013 0.000000 Fe\n0.289492 0.895638 0.499999 P\n0.699142 0.105521 0.000000 P\n0.406378 0.300858 0.000000 P\n0.894480 0.593623 0.000000 P\n0.606146 0.710509 0.499999 P\n0.104363 0.393854 0.499999 P\n0.000000 0.000000 0.000000 P\n",
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"formula_full": "Nd2 Fe12 P7",
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"formula_anonymous": "A2B7C12",
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},
{
"id": "jvasp-110280",
"created_at": "2022-09-04T14:38:37.106993Z",
"updated_at": "2022-09-04T14:38:37.107001Z",
"structure_string": "Bi2 Sb2 Te3\n1.0\n4.420726 0.021311 13.577788\n2.172392 3.850193 13.577788\n0.036293 0.021311 14.279280\nBi Sb Te\n2 2 3\ndirect\n0.853592 0.853590 0.853593 Bi\n0.146408 0.146408 0.146409 Bi\n0.712737 0.712735 0.712737 Sb\n0.287264 0.287263 0.287264 Sb\n0.580585 0.580583 0.580585 Te\n0.419416 0.419415 0.419416 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 7,
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],
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"density": 7.229982116504306,
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"volume": 239.84417069882366,
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"formula_full": "Bi2 Sb2 Te3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "jvasp-110715",
"created_at": "2022-09-04T14:38:37.106504Z",
"updated_at": "2022-09-04T14:38:37.106520Z",
"structure_string": "Rb3 Al1 Cl6\n1.0\n6.539345 -0.000000 3.775493\n2.179782 6.165354 3.775493\n-0.000000 -0.000000 7.550986\nRb Al Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.781723 0.218277 0.218277 Cl\n0.218277 0.218277 0.781723 Cl\n0.218277 0.781722 0.781723 Cl\n0.218277 0.781722 0.218277 Cl\n0.781723 0.218277 0.781723 Cl\n0.781723 0.781722 0.218277 Cl\n",
"nsites": 10,
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{
"id": "jvasp-110839",
"created_at": "2022-09-04T14:38:37.100526Z",
"updated_at": "2022-09-04T14:38:37.100555Z",
"structure_string": "Nd1 Ga1 Au2\n1.0\n4.306766 -0.000000 2.486512\n1.435589 4.060458 2.486512\n-0.000000 -0.000000 4.973025\nNd Ga Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500001 0.500000 0.499999 Ga\n0.750001 0.750000 0.749998 Au\n0.250000 0.250000 0.249999 Au\n",
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},
{
"id": "jvasp-111005",
"created_at": "2022-09-04T14:38:37.098314Z",
"updated_at": "2022-09-04T14:38:37.098323Z",
"structure_string": "Sn1 Te2 Pb1\n1.0\n4.391973 0.002587 6.625197\n1.998475 3.910951 6.625197\n0.004224 0.002587 7.948751\nSn Te Pb\n1 2 1\ndirect\n0.499998 0.500001 0.500001 Sn\n0.247680 0.247682 0.247682 Te\n0.752316 0.752320 0.752320 Te\n0.000000 0.000000 0.000000 Pb\n",
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"formula_full": "Sn1 Te2 Pb1",
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"spacegroup": 166
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{
"id": "jvasp-110890",
"created_at": "2022-09-04T14:38:37.097445Z",
"updated_at": "2022-09-04T14:38:37.097466Z",
"structure_string": "Zn1 Ag1 Pd2\n1.0\n3.845045 -0.000000 2.219938\n1.281682 3.625144 2.219938\n-0.000000 -0.000000 4.439876\nZn Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500001 0.500000 0.500001 Ag\n0.250000 0.250000 0.250000 Pd\n0.750001 0.749999 0.750001 Pd\n",
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{
"id": "jvasp-110800",
"created_at": "2022-09-04T14:38:37.096497Z",
"updated_at": "2022-09-04T14:38:37.096516Z",
"structure_string": "Hg3 Cl1\n1.0\n4.572475 -0.000000 2.639920\n1.524158 4.310971 2.639920\n-0.000000 -0.000000 5.279839\nHg Cl\n3 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750001 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "jvasp-111603",
"created_at": "2022-09-04T14:38:37.094854Z",
"updated_at": "2022-09-04T14:38:37.094876Z",
"structure_string": "Mg8 Si4\n1.0\n4.204488 -0.000000 0.000000\n-0.000000 7.053916 0.000000\n0.000000 0.000000 8.040913\nMg Si\n8 4\ndirect\n0.250000 0.032577 0.836075 Mg\n0.250000 0.532578 0.663925 Mg\n0.750000 0.967423 0.163925 Mg\n0.750000 0.467423 0.336075 Mg\n0.250000 0.139019 0.439146 Mg\n0.250000 0.639019 0.060854 Mg\n0.750000 0.860981 0.560853 Mg\n0.750000 0.360981 0.939146 Mg\n0.250000 0.253301 0.125792 Si\n0.250000 0.753301 0.374208 Si\n0.750000 0.746700 0.874208 Si\n0.750000 0.246700 0.625791 Si\n",
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{
"id": "jvasp-111134",
"created_at": "2022-09-04T14:38:37.088547Z",
"updated_at": "2022-09-04T14:38:37.088561Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.729164 0.098574 -0.406935\n-0.720264 5.634212 -0.646686\n0.125496 -0.101553 5.714478\nCo H Br O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.846281 0.214595 0.615691 H\n0.153720 0.384310 0.785403 H\n0.846280 0.615689 0.214597 H\n0.153722 0.785404 0.384309 H\n0.438961 0.755280 0.755279 Br\n0.561039 0.244719 0.244721 Br\n0.999999 0.767677 0.232322 O\n1.000000 0.232322 0.767678 O\n",
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"volume": 120.47711473007509,
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{
"id": "jvasp-110919",
"created_at": "2022-09-04T14:38:37.084693Z",
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"structure_string": "Sc3 Cu3 Ge3\n1.0\n6.718634 0.000000 0.000000\n-3.359317 5.818508 0.000000\n0.000000 0.000000 3.790207\nSc Cu Ge\n3 3 3\ndirect\n0.605005 -0.000000 -0.000000 Sc\n-0.000000 0.605006 -0.000000 Sc\n0.394994 0.394995 -0.000000 Sc\n0.333333 0.666667 0.500000 Cu\n0.666666 0.333333 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.270683 -0.000000 0.500000 Ge\n-0.000000 0.270684 0.500000 Ge\n0.729316 0.729317 0.500000 Ge\n",
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}