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{
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{
"id": "mp-570482",
"created_at": "2022-09-04T14:42:42.975482Z",
"structure_string": "Ba4 Al8 Ge8\n1.0\n4.324749 0.000000 0.000000\n0.000000 10.293518 0.000000\n0.000000 0.000000 11.089052\nBa Al Ge\n4 8 8\ndirect\n0.750000 0.251829 0.674901 Ba\n0.750000 0.751829 0.825099 Ba\n0.250000 0.748171 0.325099 Ba\n0.250000 0.248171 0.174901 Ba\n0.250000 0.042909 0.881594 Al\n0.750000 0.898861 0.546999 Al\n0.750000 0.457091 0.381594 Al\n0.750000 0.398861 0.953001 Al\n0.250000 0.601139 0.046999 Al\n0.250000 0.542909 0.618406 Al\n0.750000 0.957091 0.118406 Al\n0.250000 0.101139 0.453001 Al\n0.250000 0.354371 0.459746 Ge\n0.750000 0.645629 0.540254 Ge\n0.250000 0.475645 0.843213 Ge\n0.750000 0.524355 0.156787 Ge\n0.750000 0.024355 0.343213 Ge\n0.250000 0.854371 0.040254 Ge\n0.250000 0.975645 0.656787 Ge\n0.750000 0.145629 0.959746 Ge\n",
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{
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},
{
"id": "mp-1227440",
"created_at": "2022-09-04T14:48:05.721803Z",
"structure_string": "Bi2 Sb2 Te3 Se3\n1.0\n20.418077 -2.127710 0.000000\n20.418077 2.127710 0.000000\n20.196354 0.000000 3.678626\nBi Sb Te Se\n2 2 3 3\ndirect\n0.198537 0.198537 0.198537 Bi\n0.696124 0.696124 0.696124 Bi\n0.302001 0.302001 0.302001 Sb\n0.804600 0.804600 0.804600 Sb\n0.392659 0.392659 0.392659 Te\n0.606993 0.606993 0.606993 Te\n0.109476 0.109476 0.109476 Te\n0.998507 0.998507 0.998507 Se\n0.500774 0.500774 0.500774 Se\n0.890329 0.890329 0.890329 Se\n",
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"density_atomic": 0.031286508259640446,
"volume": 319.62659166091686,
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"formula_full": "Bi2 Sb2 Te3 Se3",
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"spacegroup": 160
},
{
"id": "mp-1068773",
"created_at": "2022-09-04T14:41:15.648294Z",
"structure_string": "Lu1 Au4\n1.0\n-3.375511 3.375511 2.091508\n3.375511 -3.375511 2.091508\n3.375511 3.375511 -2.091508\nLu Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.600113 0.200375 0.800489 Au\n0.399887 0.799625 0.199511 Au\n0.200375 0.399887 0.600262 Au\n0.799625 0.600113 0.399738 Au\n",
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"formula_full": "Lu1 Au4",
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{
"id": "mp-1207054",
"created_at": "2022-09-04T14:42:52.750272Z",
"structure_string": "Ce2 Zn4 Co2\n1.0\n2.523991 -6.202320 0.000000\n2.523991 6.202320 0.000000\n0.000000 0.000000 4.402902\nCe Zn Co\n2 4 2\ndirect\n0.800003 0.199997 0.250000 Ce\n0.199997 0.800003 0.750000 Ce\n0.800576 0.687318 0.250000 Zn\n0.199424 0.312682 0.750000 Zn\n0.312682 0.199424 0.250000 Zn\n0.687318 0.800576 0.750000 Zn\n0.364338 0.635662 0.250000 Co\n0.635662 0.364338 0.750000 Co\n",
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"Zn",
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"density": 7.9470735910802315,
"density_atomic": 0.058033531721276704,
"volume": 137.85133805783835,
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"formula_full": "Ce2 Zn4 Co2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:52.874000Z",
"spacegroup": 63
},
{
"id": "mp-567620",
"created_at": "2022-09-04T14:39:44.372369Z",
"structure_string": "Tl8 Co8 Cl24\n1.0\n5.889281 0.000000 0.000000\n0.000000 12.200245 0.000000\n0.000000 0.000000 14.016409\nTl Co Cl\n8 8 24\ndirect\n0.750738 0.581535 0.876829 Tl\n0.250738 0.918465 0.876829 Tl\n0.249262 0.418465 0.123171 Tl\n0.749262 0.581535 0.376829 Tl\n0.249262 0.918465 0.376829 Tl\n0.750738 0.081535 0.623171 Tl\n0.749262 0.081535 0.123171 Tl\n0.250738 0.418465 0.623171 Tl\n0.542819 0.250264 0.874513 Co\n0.542819 0.750264 0.625487 Co\n0.457181 0.749736 0.125487 Co\n0.457181 0.249736 0.374513 Co\n0.042819 0.249736 0.874513 Co\n0.957181 0.250264 0.374513 Co\n0.957181 0.750264 0.125487 Co\n0.042819 0.749736 0.625487 Co\n0.794496 0.591466 0.625326 Cl\n0.704081 0.328867 0.255880 Cl\n0.794696 0.328433 0.994448 Cl\n0.795919 0.328867 0.755880 Cl\n0.205304 0.171567 0.494448 Cl\n0.205504 0.908534 0.125326 Cl\n0.705504 0.591466 0.125326 Cl\n0.705304 0.828433 0.005552 Cl\n0.794696 0.828433 0.505552 Cl\n0.705304 0.328433 0.494448 Cl\n0.294496 0.908534 0.625326 Cl\n0.204081 0.671133 0.244120 Cl\n0.294696 0.171567 0.994448 Cl\n0.205304 0.671567 0.005552 Cl\n0.295919 0.171133 0.755880 Cl\n0.205504 0.408534 0.374674 Cl\n0.795919 0.828867 0.744120 Cl\n0.294496 0.408534 0.874674 Cl\n0.794496 0.091466 0.874674 Cl\n0.705504 0.091466 0.374674 Cl\n0.294696 0.671567 0.505552 Cl\n0.704081 0.828867 0.244120 Cl\n0.204081 0.171133 0.255880 Cl\n0.295919 0.671133 0.744120 Cl\n",
"nsites": 40,
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"elements": [
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"formula_full": "Tl8 Co8 Cl24",
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"energy": -165.0907992,
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},
{
"id": "mp-1212374",
"created_at": "2022-09-04T14:40:51.980322Z",
"structure_string": "K3 Ru1 F12\n1.0\n-0.126300 -0.218758 -6.832642\n-4.487982 -7.773412 -0.566582\n-3.540704 7.226501 0.283291\nK Ru F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ru\n0.950210 0.484818 0.804251 F\n0.049790 0.515182 0.195749 F\n0.833948 0.963340 0.174567 F\n0.049790 0.319433 0.804251 F\n0.166052 0.036660 0.825433 F\n0.950210 0.680566 0.195749 F\n0.178071 0.778141 0.824576 F\n0.166052 0.211228 0.174567 F\n0.821929 0.221859 0.175424 F\n0.833948 0.788772 0.825433 F\n0.821929 0.046435 0.824576 F\n0.178071 0.953565 0.175424 F\n",
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"formula_full": "K3 Ru1 F12",
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{
"id": "mp-558456",
"created_at": "2022-09-04T14:40:56.364541Z",
"structure_string": "Hg6 Se8 O10\n1.0\n7.908418 0.000000 0.000000\n-2.338065 7.593361 0.000000\n-3.310792 -1.771096 8.731726\nHg Se O\n6 8 10\ndirect\n0.013622 0.476791 0.717852 Hg\n0.270518 0.803779 0.089173 Hg\n0.015780 0.989140 0.771567 Hg\n0.729482 0.196221 0.910827 Hg\n0.986378 0.523209 0.282148 Hg\n0.984220 0.010860 0.228433 Hg\n0.221470 0.847515 0.340937 Se\n0.652246 0.638023 0.908281 Se\n0.240183 0.806632 0.811792 Se\n0.347754 0.361977 0.091719 Se\n0.759817 0.193368 0.188208 Se\n0.627256 0.663990 0.389633 Se\n0.778530 0.152485 0.659063 Se\n0.372744 0.336010 0.610367 Se\n0.430709 0.438037 0.304489 O\n0.171955 0.391227 0.543226 O\n0.790343 0.853488 0.924487 O\n0.183108 0.464185 0.026995 O\n0.209657 0.146512 0.075513 O\n0.816892 0.535815 0.973005 O\n0.626707 0.742604 0.228123 O\n0.569291 0.561963 0.695511 O\n0.828045 0.608773 0.456774 O\n0.373293 0.257396 0.771877 O\n",
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"volume": 524.3530064986746,
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"formula_full": "Hg6 Se8 O10",
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{
"id": "mp-559000",
"created_at": "2022-09-04T14:43:34.026171Z",
"structure_string": "Sb2 Se12 I2 F12\n1.0\n7.258565 0.000000 0.000000\n0.000000 9.496302 0.000000\n0.000000 5.963392 10.435303\nSb Se I F\n2 12 2 12\ndirect\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.742954 0.338604 0.611587 Se\n0.257046 0.661396 0.388413 Se\n0.245401 0.556934 0.890150 Se\n0.754599 0.443066 0.109850 Se\n0.432296 0.241684 0.616198 Se\n0.742954 0.661396 0.888413 Se\n0.567704 0.758316 0.383802 Se\n0.754599 0.556934 0.390150 Se\n0.245401 0.443066 0.609850 Se\n0.257046 0.338604 0.111587 Se\n0.567704 0.241684 0.116198 Se\n0.432296 0.758316 0.883802 Se\n0.723279 0.500000 0.750000 I\n0.276721 0.500000 0.250000 I\n0.102738 0.210976 0.886363 F\n0.779366 0.943663 0.602122 F\n0.220634 0.943663 0.102122 F\n0.895163 0.083023 0.102711 F\n0.897262 0.789024 0.113637 F\n0.220634 0.056337 0.397878 F\n0.897262 0.210976 0.386363 F\n0.104837 0.916977 0.897289 F\n0.104837 0.083023 0.602711 F\n0.102738 0.789024 0.613637 F\n0.895163 0.916977 0.397289 F\n0.779366 0.056337 0.897878 F\n",
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"formula_full": "Sb2 Se12 I2 F12",
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{
"id": "mp-1113494",
"created_at": "2022-09-04T14:41:17.514001Z",
"structure_string": "Rb2 Lu1 Au1 Cl6\n1.0\n0.000000 5.338783 5.338783\n5.338783 0.000000 5.338783\n5.338783 5.338783 0.000000\nRb Lu Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Au\n0.758261 0.241739 0.241739 Cl\n0.241739 0.241739 0.758261 Cl\n0.241739 0.758261 0.758261 Cl\n0.241739 0.758261 0.241739 Cl\n0.758261 0.241739 0.758261 Cl\n0.758261 0.758261 0.241739 Cl\n",
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{
"id": "mp-1212802",
"created_at": "2022-09-04T14:41:54.231323Z",
"structure_string": "K8 Pd12 S8\n1.0\n8.243487 0.000000 0.000000\n4.121744 5.241829 0.000000\n4.121744 0.000000 15.921045\nK Pd S\n8 12 8\ndirect\n0.647772 0.158308 0.093503 K\n0.258725 0.841692 0.093503 K\n0.193920 0.158308 0.906497 K\n0.102228 0.341692 0.406497 K\n0.899583 0.841692 0.906497 K\n0.491275 0.658308 0.406497 K\n0.556080 0.341692 0.593503 K\n0.850417 0.658308 0.593503 K\n0.509211 0.249258 0.786038 Pd\n0.704751 0.750742 0.786038 Pd\n0.241531 0.249258 0.213962 Pd\n0.240789 0.250742 0.713962 Pd\n0.544507 0.750742 0.213962 Pd\n0.045249 0.749258 0.713962 Pd\n0.508469 0.250742 0.286038 Pd\n0.205493 0.749258 0.286038 Pd\n0.875000 0.250000 0.250000 Pd\n0.875000 0.750000 0.250000 Pd\n0.875000 0.250000 0.750000 Pd\n0.375000 0.750000 0.750000 Pd\n0.831120 0.457965 0.117224 S\n0.051655 0.542035 0.117224 S\n0.710914 0.457965 0.882776 S\n0.918880 0.042035 0.382776 S\n0.406310 0.542035 0.882776 S\n0.698345 0.957965 0.382776 S\n0.039086 0.042035 0.617224 S\n0.343690 0.957965 0.617224 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Pd",
"S"
],
"chemical_system": "K-Pd-S",
"density": 4.456530724078958,
"density_atomic": 0.04069983559241095,
"volume": 687.9634669880826,
"volume_molar": 14.79647441407088,
"formula_full": "K8 Pd12 S8",
"formula_reduced": "K2Pd3S2",
"formula_anonymous": "A2B2C3",
"energy": -115.55212017,
"energy_per_atom": -4.126861434642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.52812017,
"band_gap": 0.0202999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.084000Z",
"spacegroup": 70
},
{
"id": "mp-23125",
"created_at": "2022-09-04T14:40:32.689061Z",
"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n5.815673 -6.106995 0.000000\n5.815673 6.106995 0.000000\n-0.597237 0.000000 8.411940\nK Na Fe Cl\n6 2 2 12\ndirect\n0.373727 0.750000 0.126273 K\n0.126273 0.373727 0.750000 K\n0.750000 0.126273 0.373727 K\n0.626273 0.250000 0.873727 K\n0.873727 0.626273 0.250000 K\n0.250000 0.873727 0.626273 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.420710 0.215679 0.544637 Cl\n0.544637 0.420710 0.215679 Cl\n0.215679 0.544637 0.420710 Cl\n0.079290 0.955363 0.284321 Cl\n0.284321 0.079290 0.955363 Cl\n0.955363 0.284321 0.079290 Cl\n0.044637 0.715679 0.920710 Cl\n0.715679 0.920710 0.044637 Cl\n0.920710 0.044637 0.715679 Cl\n0.784321 0.455363 0.579290 Cl\n0.455363 0.579290 0.784321 Cl\n0.579290 0.784321 0.455363 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Na",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-K-Na",
"density": 2.2724111613498823,
"density_atomic": 0.03681874449175667,
"volume": 597.5217325763394,
"volume_molar": 16.356181730608156,
"formula_full": "K6 Na2 Fe2 Cl12",
"formula_reduced": "K3NaFeCl6",
"formula_anonymous": "ABC3D6",
"energy": -90.79036047,
"energy_per_atom": -4.126834566818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.42236047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.489000Z",
"spacegroup": 167
}
]
}