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{
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"results": [
{
"id": "mp-13199",
"created_at": "2022-09-04T14:43:13.355935Z",
"structure_string": "Zn18 Te6 O36\n1.0\n4.488091 7.562578 0.000000\n-4.488091 7.562578 0.000000\n0.000000 0.520268 10.528462\nZn Te O\n18 6 36\ndirect\n0.200908 0.799092 0.250000 Zn\n0.799092 0.200908 0.750000 Zn\n0.677246 0.377441 0.447703 Zn\n0.622559 0.322754 0.052297 Zn\n0.322754 0.622559 0.552297 Zn\n0.377441 0.677246 0.947703 Zn\n0.726849 0.001443 0.257464 Zn\n0.998557 0.273151 0.242536 Zn\n0.273151 0.998557 0.742536 Zn\n0.001443 0.726849 0.757464 Zn\n0.342814 0.064851 0.074679 Zn\n0.935149 0.657186 0.425321 Zn\n0.657186 0.935149 0.925321 Zn\n0.064851 0.342814 0.574679 Zn\n0.425789 0.898541 0.441312 Zn\n0.101459 0.574211 0.058688 Zn\n0.574211 0.101459 0.558688 Zn\n0.898541 0.425789 0.941312 Zn\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.662570 0.666138 0.194459 Te\n0.333862 0.337430 0.305541 Te\n0.337430 0.333862 0.805541 Te\n0.666138 0.662570 0.694459 Te\n0.768058 0.089292 0.428905 O\n0.910708 0.231942 0.071095 O\n0.231942 0.910708 0.571095 O\n0.089292 0.768058 0.928905 O\n0.430054 0.425644 0.427738 O\n0.574356 0.569946 0.072262 O\n0.569946 0.574356 0.572262 O\n0.425644 0.430054 0.927738 O\n0.547744 0.231722 0.200967 O\n0.768278 0.452256 0.299033 O\n0.452256 0.768278 0.799033 O\n0.231722 0.547744 0.700967 O\n0.430930 0.120978 0.405161 O\n0.879022 0.569070 0.094839 O\n0.444258 0.758894 0.294848 O\n0.569070 0.879022 0.594839 O\n0.740692 0.777223 0.317357 O\n0.222777 0.259309 0.182643 O\n0.259309 0.222777 0.682643 O\n0.777223 0.740692 0.817357 O\n0.586904 0.886619 0.099643 O\n0.113381 0.413096 0.400357 O\n0.413096 0.113381 0.900357 O\n0.886619 0.586904 0.599643 O\n0.047380 0.092793 0.842035 O\n0.907207 0.952620 0.657965 O\n0.952620 0.907207 0.157965 O\n0.092793 0.047380 0.342035 O\n0.909465 0.237469 0.559486 O\n0.762531 0.090535 0.940514 O\n0.090535 0.762531 0.440514 O\n0.237469 0.909465 0.059486 O\n0.758894 0.444258 0.794848 O\n0.555742 0.241106 0.705152 O\n0.241106 0.555742 0.205152 O\n0.120978 0.430930 0.905161 O\n",
"nsites": 60,
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"Te",
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],
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"density": 5.852488091670989,
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"volume": 714.7043915543904,
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"formula_full": "Zn18 Te6 O36",
"formula_reduced": "Zn3TeO6",
"formula_anonymous": "AB3C6",
"energy": -321.63730874000004,
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"updated_at": "2021-11-28T01:36:04.357000Z",
"spacegroup": 15
},
{
"id": "mp-775948",
"created_at": "2022-09-04T14:43:13.287228Z",
"structure_string": "Li2 V2 P4 H2 O16\n1.0\n4.860699 0.000000 0.000000\n2.005270 7.199517 0.000000\n0.009197 0.016846 7.992320\nLi V P H O\n2 2 4 2 16\ndirect\n0.396838 0.148896 0.869492 Li\n0.907676 0.647152 0.632557 Li\n0.491644 0.001685 0.490913 V\n0.989192 0.507496 0.010210 V\n0.135120 0.732594 0.349241 P\n0.368539 0.768648 0.847690 P\n0.627784 0.238343 0.155501 P\n0.870219 0.263885 0.654486 P\n0.513559 0.494990 0.504238 H\n0.964771 0.010436 0.010042 H\n0.132910 0.142997 0.555392 O\n0.045100 0.682922 0.174842 O\n0.157464 0.646260 0.829529 O\n0.260745 0.560343 0.455789 O\n0.359587 0.344703 0.052165 O\n0.541355 0.184151 0.328252 O\n0.239346 0.948825 0.940181 O\n0.331023 0.863827 0.328859 O\n0.653177 0.146949 0.673459 O\n0.747989 0.060725 0.048187 O\n0.489119 0.809374 0.676652 O\n0.634281 0.645706 0.946449 O\n0.742024 0.446669 0.559734 O\n0.832260 0.362157 0.171941 O\n0.986988 0.312590 0.822892 O\n0.861477 0.843814 0.449155 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9546932583102463,
"density_atomic": 0.09296048786893756,
"volume": 279.6887214776313,
"volume_molar": 6.4781724989335805,
"formula_full": "Li2 V2 P4 H2 O16",
"formula_reduced": "LiVP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -194.13447501,
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"updated_at": "2021-11-28T01:36:12.424000Z",
"spacegroup": 1
},
{
"id": "mp-1186194",
"created_at": "2022-09-04T14:43:13.290616Z",
"structure_string": "Np3 B1\n1.0\n-0.000178 3.123615 3.123605\n3.123790 -0.000329 3.123757\n3.123721 3.123698 -0.000261\nNp B\n3 1\ndirect\n0.000014 0.999985 0.000004 Np\n0.499993 0.500008 0.499991 Np\n0.249999 0.250001 0.250006 Np\n0.749995 0.750007 0.750001 B\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "B-Np",
"density": 19.659942074283105,
"density_atomic": 0.0656099386380612,
"volume": 60.96637312932262,
"volume_molar": 9.178702015286563,
"formula_full": "Np3 B1",
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"formula_anonymous": "AB3",
"energy": -44.34919501,
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"energy_uncorrected": -44.34919501,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:17.501000Z",
"spacegroup": 225
},
{
"id": "mp-1074195",
"created_at": "2022-09-04T14:43:13.292361Z",
"structure_string": "Mg8 Si14\n1.0\n4.620362 0.000000 0.000000\n0.000000 6.148912 0.000000\n0.000000 0.073255 13.845719\nMg Si\n8 14\ndirect\n0.000000 0.089604 0.088823 Mg\n0.000000 0.374719 0.539874 Mg\n0.500000 0.983547 0.726011 Mg\n0.500000 0.584586 0.321810 Mg\n0.000000 0.563248 0.172985 Mg\n0.500000 0.579506 0.861002 Mg\n0.500000 0.716675 0.541182 Mg\n0.500000 0.114721 0.420021 Mg\n0.000000 0.307313 0.916212 Si\n0.000000 0.683226 0.979175 Si\n0.500000 0.795343 0.045106 Si\n0.500000 0.168573 0.966067 Si\n0.000000 0.752712 0.426194 Si\n0.000000 0.958879 0.579175 Si\n0.000000 0.893271 0.833815 Si\n0.500000 0.972344 0.206637 Si\n0.000000 0.329829 0.346390 Si\n0.000000 0.258074 0.743320 Si\n0.500000 0.419815 0.680306 Si\n0.500000 0.336067 0.126442 Si\n0.000000 0.961364 0.282124 Si\n0.000000 0.660232 0.693729 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.480666809684857,
"density_atomic": 0.05592846326190967,
"volume": 393.3596368806936,
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"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -84.4142221,
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"total_magnetization": 8.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.303000Z",
"spacegroup": 6
},
{
"id": "mp-1017487",
"created_at": "2022-09-04T14:43:13.297281Z",
"structure_string": "Ba2 La2 Mg12\n1.0\n5.444897 0.000000 0.000000\n0.000000 7.248243 0.000000\n0.000000 0.000000 12.089391\nBa La Mg\n2 2 12\ndirect\n0.500000 0.500000 0.834893 Ba\n0.500000 0.000000 0.334893 Ba\n0.500000 0.500000 0.340176 La\n0.500000 0.000000 0.840176 La\n0.500000 0.253462 0.082469 Mg\n0.500000 0.746538 0.082469 Mg\n0.000000 0.237835 0.928870 Mg\n0.000000 0.762165 0.928870 Mg\n0.000000 0.500000 0.156165 Mg\n0.000000 0.500000 0.646094 Mg\n0.500000 0.753462 0.582469 Mg\n0.500000 0.246538 0.582469 Mg\n0.000000 0.737835 0.428870 Mg\n0.000000 0.262165 0.428870 Mg\n0.000000 0.000000 0.656165 Mg\n0.000000 0.000000 0.146094 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"La",
"Mg"
],
"chemical_system": "Ba-La-Mg",
"density": 2.937845765055135,
"density_atomic": 0.033534601139866206,
"volume": 477.1191383272208,
"volume_molar": 17.957991314352718,
"formula_full": "Ba2 La2 Mg12",
"formula_reduced": "BaLaMg6",
"formula_anonymous": "ABC6",
"energy": -31.5131642,
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"updated_at": "2021-11-28T01:36:05.012000Z",
"spacegroup": 38
},
{
"id": "mp-1651352",
"created_at": "2022-09-04T14:43:13.306585Z",
"structure_string": "Na12 Co4 Si4 B4 O28\n1.0\n0.078729 6.617160 5.240309\n0.086829 -6.613591 5.235811\n8.966349 -0.005455 0.171107\nNa Co Si B O\n12 4 4 4 28\ndirect\n0.505577 0.251604 0.083290 Na\n0.007945 0.761310 0.086510 Na\n0.494423 0.748395 0.916710 Na\n0.992052 0.238689 0.913497 Na\n0.127932 0.122817 0.259250 Na\n0.631200 0.624278 0.263369 Na\n0.375339 0.880802 0.261250 Na\n0.871438 0.377850 0.261252 Na\n0.624661 0.119198 0.738754 Na\n0.128561 0.622153 0.738748 Na\n0.872069 0.877184 0.740754 Na\n0.368797 0.375720 0.736630 Na\n0.268107 0.519195 0.336479 Co\n0.731889 0.480803 0.663524 Co\n0.768147 0.013842 0.344872 Co\n0.231849 0.986145 0.655088 Co\n0.488716 0.238410 0.422944 Si\n0.981630 0.730634 0.428199 Si\n0.511310 0.761614 0.577046 Si\n0.018364 0.269367 0.571793 Si\n0.743470 0.993314 0.065542 B\n0.238809 0.489277 0.069394 B\n0.256528 0.006687 0.934461 B\n0.761190 0.510722 0.930606 B\n0.275731 0.025288 0.082600 O\n0.776382 0.527344 0.077828 O\n0.724268 0.974714 0.917401 O\n0.223619 0.472656 0.922172 O\n0.861969 0.111524 0.130666 O\n0.356013 0.607616 0.137755 O\n0.138037 0.888475 0.869331 O\n0.643984 0.392384 0.862243 O\n0.643730 0.892649 0.173188 O\n0.140668 0.391571 0.179298 O\n0.356276 0.107360 0.826817 O\n0.859330 0.608425 0.820698 O\n0.333561 0.084061 0.476795 O\n0.825614 0.576529 0.475233 O\n0.666426 0.915930 0.523210 O\n0.174390 0.423473 0.524773 O\n0.431558 0.682189 0.423892 O\n0.934122 0.183796 0.422539 O\n0.568441 0.317814 0.576107 O\n0.065876 0.816201 0.577466 O\n0.419243 0.364213 0.314158 O\n0.913435 0.860762 0.320548 O\n0.614396 0.165795 0.316883 O\n0.111147 0.667241 0.318146 O\n0.385611 0.834196 0.683124 O\n0.888857 0.332755 0.681859 O\n0.580750 0.635787 0.685842 O\n0.086563 0.139242 0.679466 O\n",
"nsites": 52,
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"O"
],
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"density": 2.980947776881335,
"density_atomic": 0.08370741855336176,
"volume": 621.2113681041432,
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"formula_full": "Na12 Co4 Si4 B4 O28",
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"spacegroup": 2
},
{
"id": "mp-1041749",
"created_at": "2022-09-04T14:43:13.341125Z",
"structure_string": "Zn4 Mo8 O16\n1.0\n3.158533 0.000000 0.000000\n0.000000 10.301815 0.000000\n0.000000 0.000000 10.443763\nZn Mo O\n4 8 16\ndirect\n0.046673 0.353528 0.750000 Zn\n0.046673 0.146472 0.250000 Zn\n0.953327 0.853528 0.750000 Zn\n0.953327 0.646472 0.250000 Zn\n0.699692 0.117734 0.926986 Mo\n0.699692 0.382266 0.426986 Mo\n0.300308 0.882266 0.426986 Mo\n0.699692 0.382266 0.073014 Mo\n0.300308 0.882266 0.073014 Mo\n0.699692 0.117734 0.573014 Mo\n0.300308 0.617734 0.573014 Mo\n0.300308 0.617734 0.926986 Mo\n0.199038 0.981133 0.612073 O\n0.800962 0.018867 0.387927 O\n0.194106 0.250000 0.500000 O\n0.800962 0.481133 0.612073 O\n0.800962 0.481133 0.887927 O\n0.575844 0.274719 0.250000 O\n0.199038 0.518867 0.387927 O\n0.424156 0.774719 0.250000 O\n0.194106 0.250000 0.000000 O\n0.805894 0.750000 0.500000 O\n0.199038 0.981133 0.887927 O\n0.424156 0.725281 0.750000 O\n0.575844 0.225281 0.750000 O\n0.805894 0.750000 0.000000 O\n0.199038 0.518867 0.112073 O\n0.800962 0.018867 0.112073 O\n",
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"elements": [
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"Mo",
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],
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"formula_full": "Zn4 Mo8 O16",
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"formula_anonymous": "AB2C4",
"energy": -217.574414,
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{
"id": "mp-641010",
"created_at": "2022-09-04T14:43:13.357828Z",
"structure_string": "La16 Te12 N8\n1.0\n7.525031 0.000000 0.000000\n0.000000 11.705924 0.000000\n0.000000 0.000000 11.871232\nLa Te N\n16 12 8\ndirect\n0.647200 0.109184 0.949850 La\n0.852800 0.609184 0.050150 La\n0.224122 0.029656 0.750000 La\n0.275878 0.529656 0.250000 La\n0.775878 0.970344 0.250000 La\n0.352800 0.890816 0.449850 La\n0.352800 0.890816 0.050150 La\n0.910791 0.341326 0.250000 La\n0.724122 0.470344 0.750000 La\n0.147200 0.390816 0.949850 La\n0.089209 0.658674 0.750000 La\n0.589209 0.841326 0.750000 La\n0.852800 0.609184 0.449850 La\n0.647200 0.109184 0.550150 La\n0.410791 0.158674 0.250000 La\n0.147200 0.390816 0.550150 La\n0.933022 0.864457 0.577219 Te\n0.066978 0.135543 0.077219 Te\n0.433022 0.635543 0.577219 Te\n0.418370 0.270446 0.750000 Te\n0.566978 0.364457 0.422781 Te\n0.933022 0.864457 0.922781 Te\n0.081630 0.770446 0.250000 Te\n0.566978 0.364457 0.077219 Te\n0.066978 0.135543 0.422781 Te\n0.581630 0.729554 0.250000 Te\n0.433022 0.635543 0.922781 Te\n0.918370 0.229554 0.750000 Te\n0.054523 0.466089 0.378229 N\n0.554523 0.033911 0.121771 N\n0.445477 0.966089 0.621771 N\n0.945477 0.533911 0.621771 N\n0.445477 0.966089 0.878229 N\n0.945477 0.533911 0.878229 N\n0.554523 0.033911 0.378229 N\n0.054523 0.466089 0.121771 N\n",
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],
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"volume": 1045.706448203146,
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"formula_full": "La16 Te12 N8",
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"energy": -251.05004838,
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},
{
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}