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{
"id": "mp-31491",
"created_at": "2022-09-04T14:39:26.404114Z",
"structure_string": "Sm1 Ge2 Pd2\n1.0\n-2.161898 2.161898 5.095755\n2.161898 -2.161898 5.095755\n2.161898 2.161898 -5.095755\nSm Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.621494 0.621494 0.000000 Ge\n0.378506 0.378506 0.000000 Ge\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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{
"id": "mp-1179949",
"created_at": "2022-09-04T14:42:51.660656Z",
"structure_string": "Na4 H4 O4\n1.0\n-3.169760 3.169586 3.396675\n3.169717 -3.169647 3.396690\n3.169663 3.169550 -3.396886\nNa H O\n4 4 4\ndirect\n0.000010 0.999956 0.000005 Na\n0.499939 0.499994 0.999970 Na\n0.499942 0.999958 0.499958 Na\n0.000015 0.499997 0.500068 Na\n0.002159 0.002157 0.499940 H\n0.998025 0.498030 0.000060 H\n0.497875 0.997878 0.000063 H\n0.502053 0.502049 0.499941 H\n0.858856 0.858856 0.499991 O\n0.141222 0.641222 0.000004 O\n0.641089 0.141086 0.000007 O\n0.358815 0.358816 0.499992 O\n",
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},
{
"id": "mp-22979",
"created_at": "2022-09-04T14:42:23.144100Z",
"structure_string": "Ga1 Bi1 O3\n1.0\n3.894506 0.000000 0.000000\n0.000000 3.894506 0.000000\n0.000000 0.000000 3.894506\nGa Bi O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"volume": 59.0686617673901,
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"formula_full": "Ga1 Bi1 O3",
"formula_reduced": "GaBiO3",
"formula_anonymous": "ABC3",
"energy": -30.45098734,
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"updated_at": "2021-11-28T01:35:40.324000Z",
"spacegroup": 221
},
{
"id": "mp-1220449",
"created_at": "2022-09-04T14:42:45.614853Z",
"structure_string": "Nb2 Al2 O8\n1.0\n0.000000 -3.813083 0.000000\n-5.735064 -1.906541 1.759716\n-0.152097 0.000000 -6.678289\nNb Al O\n2 2 8\ndirect\n0.191188 0.617624 0.246388 Nb\n0.808812 0.382376 0.753612 Nb\n0.901337 0.197325 0.182681 Al\n0.098663 0.802675 0.817319 Al\n0.735815 0.528370 0.170633 O\n0.264185 0.471630 0.829367 O\n0.365822 0.268356 0.196191 O\n0.634178 0.731644 0.803809 O\n0.062178 0.875645 0.121578 O\n0.937822 0.124355 0.878422 O\n0.871649 0.256701 0.475036 O\n0.128351 0.743299 0.524964 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Al-Nb-O",
"density": 4.152623360453317,
"density_atomic": 0.0815975589560848,
"volume": 147.06322288952677,
"volume_molar": 7.380295240499867,
"formula_full": "Nb2 Al2 O8",
"formula_reduced": "NbAlO4",
"formula_anonymous": "ABC4",
"energy": -105.42008914,
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"spacegroup": 12
},
{
"id": "mp-1043033",
"created_at": "2022-09-04T14:41:25.791164Z",
"structure_string": "Ge8 Bi4 O24\n1.0\n9.635337 0.000000 0.000000\n0.000000 5.705976 0.000000\n0.000000 2.476035 10.413376\nGe Bi O\n8 4 24\ndirect\n0.677728 0.769460 0.047751 Ge\n0.177728 0.730540 0.952249 Ge\n0.322272 0.230540 0.952249 Ge\n0.822272 0.269460 0.047751 Ge\n0.667750 0.656345 0.474947 Ge\n0.167750 0.843655 0.525053 Ge\n0.332250 0.343655 0.525053 Ge\n0.832250 0.156345 0.474947 Ge\n0.376151 0.762950 0.239589 Bi\n0.876151 0.737050 0.760411 Bi\n0.623849 0.237050 0.760411 Bi\n0.123849 0.262950 0.239589 Bi\n0.749132 0.937149 0.409132 O\n0.249132 0.562851 0.590868 O\n0.250868 0.062851 0.590868 O\n0.750868 0.437149 0.409132 O\n0.694053 0.043497 0.100285 O\n0.194053 0.456503 0.899715 O\n0.305947 0.956503 0.899715 O\n0.805947 0.543497 0.100285 O\n0.006256 0.205049 0.420729 O\n0.506256 0.294951 0.579271 O\n0.993744 0.794951 0.579271 O\n0.493744 0.705049 0.420729 O\n0.982216 0.148295 0.107795 O\n0.482216 0.351705 0.892205 O\n0.017784 0.851705 0.892205 O\n0.517784 0.648295 0.107795 O\n0.694760 0.856221 0.874592 O\n0.194760 0.643779 0.125408 O\n0.305240 0.143779 0.125408 O\n0.805240 0.356221 0.874592 O\n0.694999 0.596613 0.648375 O\n0.194999 0.903387 0.351625 O\n0.305001 0.403387 0.351625 O\n0.805001 0.096613 0.648375 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Ge-O",
"density": 5.223732988250821,
"density_atomic": 0.06288022706796607,
"volume": 572.517016535075,
"volume_molar": 9.577161280748523,
"formula_full": "Ge8 Bi4 O24",
"formula_reduced": "Ge2BiO6",
"formula_anonymous": "AB2C6",
"energy": -236.11695999,
"energy_per_atom": -6.558804444166666,
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"updated_at": "2021-11-28T01:35:20.368000Z",
"spacegroup": 14
},
{
"id": "mp-1214554",
"created_at": "2022-09-04T14:46:33.883478Z",
"structure_string": "Ba12 Sm4 Ga8 O30\n1.0\n0.000000 -6.092386 0.000000\n-8.115622 0.000000 0.160507\n-0.021046 0.000000 -18.782663\nBa Sm Ga O\n12 4 8 30\ndirect\n0.755912 0.498770 0.420578 Ba\n0.244088 0.501230 0.579422 Ba\n0.755912 0.501230 0.079422 Ba\n0.244088 0.498770 0.920578 Ba\n0.741991 0.969209 0.409494 Ba\n0.258009 0.030791 0.590506 Ba\n0.741991 0.030791 0.090506 Ba\n0.258009 0.969209 0.909494 Ba\n0.723781 0.000000 0.750000 Ba\n0.276219 0.000000 0.250000 Ba\n0.666430 0.500000 0.750000 Ba\n0.333570 0.500000 0.250000 Ba\n0.744137 0.751457 0.590350 Sm\n0.255863 0.248543 0.409650 Sm\n0.744137 0.248543 0.909650 Sm\n0.255863 0.751457 0.090350 Sm\n0.754035 0.753661 0.940026 Ga\n0.245965 0.246339 0.059974 Ga\n0.754035 0.246339 0.559974 Ga\n0.245965 0.753661 0.440026 Ga\n0.777240 0.770895 0.235592 Ga\n0.222760 0.229105 0.764408 Ga\n0.777240 0.229105 0.264408 Ga\n0.222760 0.770895 0.735592 Ga\n0.210623 0.000000 0.750000 O\n0.789377 0.000000 0.250000 O\n0.494208 0.765231 0.499589 O\n0.505792 0.234768 0.500411 O\n0.494208 0.234768 0.000411 O\n0.505792 0.765231 0.999589 O\n0.759768 0.950507 0.889780 O\n0.240232 0.049493 0.110220 O\n0.759768 0.049493 0.610220 O\n0.240232 0.950507 0.389780 O\n0.998258 0.763003 0.501141 O\n0.001742 0.236997 0.498859 O\n0.998258 0.236997 0.998859 O\n0.001742 0.763003 0.001141 O\n0.323544 0.690222 0.819598 O\n0.676456 0.309778 0.180402 O\n0.323544 0.309778 0.680402 O\n0.676456 0.690222 0.319598 O\n0.443624 0.746846 0.665773 O\n0.556376 0.253154 0.334227 O\n0.443624 0.253154 0.834227 O\n0.556376 0.746846 0.165773 O\n0.953198 0.727296 0.693806 O\n0.046802 0.272704 0.306194 O\n0.953198 0.272704 0.806194 O\n0.046802 0.727296 0.193806 O\n0.757049 0.535648 0.905656 O\n0.242951 0.464352 0.094344 O\n0.757049 0.464352 0.594344 O\n0.242951 0.535648 0.405656 O\n",
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"density": 5.877463822402931,
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"formula_full": "Ba12 Sm4 Ga8 O30",
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"energy": -374.59799502,
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"spacegroup": 13
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{
"id": "mp-31216",
"created_at": "2022-09-04T14:41:25.159952Z",
"structure_string": "Ba2 Cd22\n1.0\n-6.125469 6.125469 3.950602\n6.125469 -6.125469 3.950602\n6.125469 6.125469 -3.950602\nBa Cd\n2 22\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.922277 0.005959 0.325581 Cd\n0.680378 0.596697 0.674419 Cd\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.125000 0.875000 0.250000 Cd\n0.125000 0.375000 0.250000 Cd\n0.125000 0.875000 0.750000 Cd\n0.625000 0.875000 0.750000 Cd\n0.922277 0.596697 0.916319 Cd\n0.846697 0.430378 0.174419 Cd\n0.255959 0.672277 0.825581 Cd\n0.680378 0.005959 0.083681 Cd\n0.403303 0.077723 0.083681 Cd\n0.994041 0.319622 0.916319 Cd\n0.569622 0.153303 0.825581 Cd\n0.327723 0.744041 0.174419 Cd\n0.327723 0.153303 0.583681 Cd\n0.403303 0.319622 0.325581 Cd\n0.994041 0.077723 0.674419 Cd\n0.569622 0.744041 0.416319 Cd\n0.846697 0.672277 0.416319 Cd\n0.255959 0.430378 0.583681 Cd\n",
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"formula_full": "Ba2 Cd22",
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{
"id": "mp-541459",
"created_at": "2022-09-04T14:40:19.039397Z",
"structure_string": "K8 Sn8 P8 O40\n1.0\n6.636296 0.000000 0.000000\n0.000000 10.901011 0.000000\n0.000000 0.000000 13.379128\nK Sn P O\n8 8 8 40\ndirect\n0.306189 0.439957 0.890803 K\n0.224050 0.199436 0.625337 K\n0.193811 0.439957 0.390803 K\n0.693811 0.939957 0.109197 K\n0.775950 0.699436 0.374663 K\n0.806189 0.939957 0.609197 K\n0.724050 0.699436 0.874663 K\n0.275950 0.199436 0.125337 K\n0.745129 0.250466 0.751573 Sn\n0.754871 0.250466 0.251573 Sn\n0.997717 0.501505 0.127554 Sn\n0.497717 0.001505 0.372446 Sn\n0.002283 0.001505 0.872446 Sn\n0.502283 0.501505 0.627554 Sn\n0.254871 0.750466 0.248427 Sn\n0.245129 0.750466 0.748427 Sn\n0.341664 0.751719 0.501231 P\n0.498497 0.998562 0.824320 P\n0.158336 0.751719 0.001231 P\n0.501503 0.498562 0.175680 P\n0.998497 0.498562 0.675680 P\n0.001503 0.998562 0.324320 P\n0.658336 0.251719 0.498769 P\n0.841664 0.251719 0.998769 P\n0.794041 0.229543 0.591342 O\n0.034271 0.625769 0.236934 O\n0.471552 0.884833 0.755369 O\n0.705959 0.229543 0.091342 O\n0.013952 0.863951 0.771456 O\n0.205959 0.729543 0.408658 O\n0.682416 0.976085 0.894260 O\n0.487398 0.863252 0.486956 O\n0.465729 0.625769 0.736934 O\n0.182416 0.476085 0.605740 O\n0.012602 0.863252 0.986956 O\n0.817584 0.976085 0.394260 O\n0.520545 0.136026 0.485470 O\n0.534271 0.125769 0.263066 O\n0.969429 0.107403 0.251322 O\n0.513952 0.363951 0.728544 O\n0.294041 0.729543 0.908658 O\n0.030571 0.607403 0.748678 O\n0.202105 0.774138 0.592057 O\n0.028448 0.884833 0.255369 O\n0.317584 0.476085 0.105740 O\n0.315005 0.022357 0.893208 O\n0.702105 0.274138 0.907943 O\n0.965729 0.125769 0.763066 O\n0.530571 0.107403 0.751322 O\n0.987398 0.363252 0.013044 O\n0.020545 0.636026 0.014530 O\n0.184995 0.022357 0.393208 O\n0.986048 0.363951 0.228544 O\n0.684995 0.522357 0.106792 O\n0.797895 0.274138 0.407943 O\n0.979455 0.136026 0.985470 O\n0.469429 0.607403 0.248678 O\n0.971552 0.384833 0.744631 O\n0.815005 0.522357 0.606792 O\n0.528448 0.384833 0.244631 O\n0.479455 0.636026 0.514530 O\n0.297895 0.774138 0.092057 O\n0.512602 0.363252 0.513044 O\n0.486048 0.863951 0.271456 O\n",
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"formula_full": "K8 Sn8 P8 O40",
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{
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"created_at": "2022-09-04T14:47:05.641101Z",
"structure_string": "Sr1 Ge1 O3\n1.0\n3.856810 0.000000 0.000000\n0.000000 3.856810 0.000000\n0.000000 0.000000 3.856810\nSr Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Sr1 Ge1 O3",
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{
"id": "mp-685156",
"created_at": "2022-09-04T14:44:10.260580Z",
"structure_string": "Mo4 O12\n1.0\n5.395316 0.000000 0.000000\n0.000000 5.552053 0.000000\n0.000000 1.806385 7.628514\nMo O\n4 12\ndirect\n0.252437 0.012975 0.012917 Mo\n0.747563 0.512975 0.012917 Mo\n0.722993 0.349454 0.507472 Mo\n0.277007 0.849454 0.507472 Mo\n0.436377 0.118386 0.560155 O\n0.493135 0.251721 0.953263 O\n0.675297 0.427845 0.260679 O\n0.324703 0.927845 0.260679 O\n0.506865 0.751721 0.953263 O\n0.563623 0.618386 0.560155 O\n0.053215 0.532503 0.498482 O\n0.911917 0.087100 0.672783 O\n0.990641 0.271216 0.013448 O\n0.009359 0.771216 0.013448 O\n0.088083 0.587100 0.672783 O\n0.946785 0.032503 0.498482 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.1838366427068445,
"density_atomic": 0.07001797490293342,
"volume": 228.512750078547,
"volume_molar": 8.600849665173193,
"formula_full": "Mo4 O12",
"formula_reduced": "MoO3",
"formula_anonymous": "AB3",
"energy": -121.26299723,
"energy_per_atom": -7.578937326875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.52299723,
"band_gap": 0.5196000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0001808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.858000Z",
"spacegroup": 7
},
{
"id": "mp-13376",
"created_at": "2022-09-04T14:39:08.017429Z",
"structure_string": "Sm4 Zn4 Rh4\n1.0\n4.118619 0.000000 0.000000\n0.000000 7.053297 0.000000\n0.000000 0.000000 8.217947\nSm Zn Rh\n4 4 4\ndirect\n0.250000 0.537592 0.186364 Sm\n0.750000 0.462408 0.813636 Sm\n0.250000 0.037592 0.313636 Sm\n0.750000 0.962408 0.686364 Sm\n0.250000 0.138121 0.935952 Zn\n0.750000 0.861879 0.064048 Zn\n0.250000 0.638121 0.564048 Zn\n0.750000 0.361879 0.435952 Zn\n0.750000 0.742022 0.379402 Rh\n0.250000 0.257978 0.620598 Rh\n0.750000 0.242022 0.120598 Rh\n0.250000 0.757978 0.879402 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Zn",
"Rh"
],
"chemical_system": "Rh-Sm-Zn",
"density": 8.866439922122693,
"density_atomic": 0.050265976037830236,
"volume": 238.7300704350948,
"volume_molar": 11.980550731707128,
"formula_full": "Sm4 Zn4 Rh4",
"formula_reduced": "SmZnRh",
"formula_anonymous": "ABC",
"energy": -61.58402399,
"energy_per_atom": -5.1320019991666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.58402399,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.770000Z",
"spacegroup": 62
},
{
"id": "mp-550547",
"created_at": "2022-09-04T14:41:33.311439Z",
"structure_string": "K4 C1 O4\n1.0\n3.889811 4.101805 0.000000\n-3.889811 4.101805 0.000000\n0.000000 2.697390 5.904264\nK C O\n4 1 4\ndirect\n0.026629 0.564464 0.097648 K\n0.931299 0.427317 0.625648 K\n0.427317 0.931299 0.625648 K\n0.564464 0.026629 0.097648 K\n0.019425 0.019425 0.413132 C\n0.205518 0.205518 0.360522 O\n0.824894 0.124516 0.325498 O\n0.915902 0.915902 0.667381 O\n0.124516 0.824894 0.325498 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.0482772920948054,
"density_atomic": 0.04776867944265567,
"volume": 188.4079716041581,
"volume_molar": 12.606881392292477,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
"energy": -47.55981006,
"energy_per_atom": -5.28442334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -44.81181006,
"band_gap": 0.908,
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"total_magnetization": 0.0001808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.256000Z",
"spacegroup": 8
}
]
}