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{
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"results": [
{
"id": "mp-1019525",
"created_at": "2022-09-04T14:41:08.870548Z",
"structure_string": "Ba6 Zn2 B10 P2 O28\n1.0\n7.183453 0.000000 0.000000\n0.000000 8.322833 0.000000\n0.000000 0.000000 10.491216\nBa Zn B P O\n6 2 10 2 28\ndirect\n0.563265 0.438663 0.730384 Ba\n0.563265 0.438663 0.269616 Ba\n0.436735 0.938663 0.769616 Ba\n0.436735 0.938663 0.230384 Ba\n0.972959 0.225346 0.500000 Ba\n0.027041 0.725346 0.000000 Ba\n0.240547 0.331705 0.000000 Zn\n0.759453 0.831705 0.500000 Zn\n0.052106 0.425079 0.763343 B\n0.052106 0.425079 0.236657 B\n0.947894 0.925079 0.736657 B\n0.947894 0.925079 0.263343 B\n0.898491 0.174607 0.877488 B\n0.898491 0.174607 0.122512 B\n0.101509 0.674607 0.622512 B\n0.101509 0.674607 0.377488 B\n0.594415 0.160977 0.000000 B\n0.405585 0.660977 0.500000 B\n0.435401 0.161067 0.500000 P\n0.564599 0.661067 0.000000 P\n0.320750 0.200779 0.622773 O\n0.320750 0.200779 0.377227 O\n0.679250 0.700779 0.877227 O\n0.679250 0.700779 0.122773 O\n0.971090 0.231613 0.000000 O\n0.028910 0.731613 0.500000 O\n0.310168 0.658951 0.615424 O\n0.310168 0.658951 0.384576 O\n0.689832 0.158951 0.884576 O\n0.689832 0.158951 0.115424 O\n0.611448 0.270260 0.500000 O\n0.388552 0.770260 0.000000 O\n0.405457 0.143267 0.000000 O\n0.594543 0.643267 0.500000 O\n0.480055 0.979006 0.500000 O\n0.519945 0.479006 0.000000 O\n0.188920 0.462508 0.846672 O\n0.188920 0.462508 0.153328 O\n0.811080 0.962508 0.653328 O\n0.811080 0.962508 0.346672 O\n0.929615 0.294495 0.773394 O\n0.929615 0.294495 0.226606 O\n0.070385 0.794495 0.726606 O\n0.070385 0.794495 0.273394 O\n0.013969 0.517663 0.655222 O\n0.013969 0.517663 0.344778 O\n0.986031 0.017663 0.844778 O\n0.986031 0.017663 0.155222 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"P",
"O"
],
"chemical_system": "B-Ba-O-P-Zn",
"density": 4.163878578073667,
"density_atomic": 0.07652634540450926,
"volume": 627.2349704703347,
"volume_molar": 7.869369337014164,
"formula_full": "Ba6 Zn2 B10 P2 O28",
"formula_reduced": "Ba3ZnB5PO14",
"formula_anonymous": "ABC3D5E14",
"energy": -375.03098657,
"energy_per_atom": -7.813145553541666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -355.79498657,
"band_gap": 4.8815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.570000Z",
"spacegroup": 31
},
{
"id": "mp-1214611",
"created_at": "2022-09-04T14:47:25.773724Z",
"structure_string": "Ba6 Pr2 B18 O36\n1.0\n3.666928 -6.351305 0.000000\n3.666928 6.351305 0.000000\n0.000000 0.000000 17.851760\nBa Pr B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.863860 Ba\n0.333333 0.666667 0.136140 Ba\n0.333333 0.666667 0.363860 Ba\n0.666667 0.333333 0.636140 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.546276 0.837048 0.916655 B\n0.453724 0.162952 0.083345 B\n0.290773 0.453724 0.916655 B\n0.453724 0.162952 0.416655 B\n0.709227 0.546276 0.083345 B\n0.546276 0.837048 0.583345 B\n0.162952 0.709227 0.916655 B\n0.709227 0.546276 0.416655 B\n0.837048 0.290773 0.083345 B\n0.290773 0.453724 0.583345 B\n0.837048 0.290773 0.416655 B\n0.162952 0.709227 0.583345 B\n0.503258 0.622319 0.750000 B\n0.496742 0.377681 0.250000 B\n0.119061 0.496742 0.750000 B\n0.880939 0.503258 0.250000 B\n0.377681 0.880939 0.750000 B\n0.622319 0.119061 0.250000 B\n0.540292 0.831436 0.750000 O\n0.459708 0.168564 0.250000 O\n0.291145 0.459708 0.750000 O\n0.708855 0.540292 0.250000 O\n0.168564 0.708855 0.750000 O\n0.831436 0.291145 0.250000 O\n0.922531 0.335161 0.750000 O\n0.077469 0.664839 0.250000 O\n0.412630 0.077469 0.750000 O\n0.587370 0.922531 0.250000 O\n0.664839 0.587370 0.750000 O\n0.335161 0.412630 0.250000 O\n0.743285 0.999197 0.915192 O\n0.256715 0.000803 0.084808 O\n0.255911 0.256715 0.915192 O\n0.256715 0.000803 0.415192 O\n0.744089 0.743285 0.084808 O\n0.743285 0.999197 0.584808 O\n0.000803 0.744089 0.915192 O\n0.744089 0.743285 0.415192 O\n0.999197 0.255911 0.084808 O\n0.255911 0.256715 0.584808 O\n0.999197 0.255911 0.415192 O\n0.000803 0.744089 0.584808 O\n0.498908 0.625519 0.917747 O\n0.501092 0.374481 0.082253 O\n0.126611 0.501092 0.917747 O\n0.501092 0.374481 0.417747 O\n0.873389 0.498908 0.082253 O\n0.498908 0.625519 0.582253 O\n0.374481 0.873389 0.917747 O\n0.873389 0.498908 0.417747 O\n0.625519 0.126611 0.082253 O\n0.126611 0.501092 0.582253 O\n0.625519 0.126611 0.417747 O\n0.374481 0.873389 0.582253 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"B",
"O"
],
"chemical_system": "B-Ba-O-Pr",
"density": 3.747032144576555,
"density_atomic": 0.07456161441791752,
"volume": 831.5270596541844,
"volume_molar": 8.076730643526478,
"formula_full": "Ba6 Pr2 B18 O36",
"formula_reduced": "Ba3Pr(BO2)9",
"formula_anonymous": "AB3C9D18",
"energy": -512.47236404,
"energy_per_atom": -8.265683290967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -487.74036404,
"band_gap": 5.0748,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.850000Z",
"spacegroup": 176
},
{
"id": "mp-1195127",
"created_at": "2022-09-04T14:46:29.504303Z",
"structure_string": "Ba12 Zn12 B42 Pb6 O93\n1.0\n3.592499 -6.222392 0.000000\n3.592499 6.222392 0.000000\n0.000000 0.000000 47.828570\nBa Zn B Pb O\n12 12 42 6 93\ndirect\n0.076661 0.240963 0.222893 Ba\n0.759037 0.835698 0.889560 Ba\n0.164302 0.923339 0.556227 Ba\n0.730972 0.812911 0.358781 Ba\n0.187089 0.918061 0.025448 Ba\n0.081939 0.269028 0.692115 Ba\n0.487056 0.238347 0.412973 Ba\n0.761653 0.248709 0.079639 Ba\n0.751291 0.512944 0.746306 Ba\n0.410093 0.814182 0.276340 Ba\n0.185818 0.595911 0.943007 Ba\n0.404089 0.589907 0.609673 Ba\n0.400816 0.144986 0.334427 Zn\n0.855014 0.255829 0.001094 Zn\n0.744171 0.599184 0.667760 Zn\n0.814564 0.902366 0.432015 Zn\n0.097634 0.912199 0.098681 Zn\n0.087801 0.185436 0.765348 Zn\n0.397441 0.889197 0.202798 Zn\n0.110803 0.508244 0.869465 Zn\n0.491756 0.602559 0.536132 Zn\n0.075049 0.144185 0.300715 Zn\n0.855815 0.930864 0.967382 Zn\n0.069136 0.924951 0.634049 Zn\n0.679956 0.730015 0.219462 B\n0.269985 0.949941 0.886128 B\n0.050059 0.320044 0.552795 B\n0.781407 0.676460 0.286368 B\n0.323540 0.104947 0.953034 B\n0.895053 0.218593 0.619701 B\n0.105596 0.288380 0.360599 B\n0.711620 0.817216 0.027266 B\n0.182784 0.894404 0.693932 B\n0.107251 0.333870 0.415330 B\n0.666130 0.773381 0.081996 B\n0.226619 0.892749 0.748663 B\n0.513638 0.290016 0.273859 B\n0.709984 0.223622 0.940525 B\n0.776378 0.486362 0.607192 B\n0.947829 0.614553 0.221697 B\n0.385447 0.333276 0.888364 B\n0.666724 0.052171 0.555031 B\n0.223200 0.674989 0.348202 B\n0.325011 0.548211 0.014868 B\n0.451789 0.776800 0.681535 B\n0.377448 0.733535 0.414734 B\n0.266465 0.643913 0.081401 B\n0.356087 0.622552 0.748068 B\n0.993947 0.619812 0.413835 B\n0.380188 0.374136 0.080502 B\n0.625864 0.006053 0.747169 B\n0.550410 0.329812 0.219286 B\n0.670188 0.220598 0.885953 B\n0.779402 0.449590 0.552620 B\n0.908933 0.418196 0.282037 B\n0.581804 0.490738 0.948703 B\n0.509262 0.091067 0.615370 B\n0.388545 0.040961 0.482755 B\n0.959039 0.347584 0.149422 B\n0.652416 0.611455 0.816089 B\n0.839153 0.417229 0.353316 B\n0.582771 0.421924 0.019983 B\n0.578076 0.160847 0.686650 B\n0.213963 0.758742 0.148921 B\n0.241258 0.455221 0.815587 B\n0.544779 0.786037 0.482254 B\n0.134973 0.240487 0.485064 Pb\n0.759513 0.894486 0.151731 Pb\n0.105514 0.865027 0.818397 Pb\n0.848710 0.560662 0.485965 Pb\n0.439338 0.288048 0.152632 Pb\n0.711952 0.151290 0.819299 Pb\n0.884524 0.254607 0.354012 O\n0.745393 0.629917 0.020678 O\n0.370083 0.115476 0.687345 O\n0.155640 0.662102 0.224200 O\n0.337898 0.493538 0.890867 O\n0.506462 0.844360 0.557533 O\n0.831722 0.665393 0.413396 O\n0.334607 0.166329 0.080063 O\n0.833671 0.168278 0.746729 O\n0.440121 0.220987 0.244983 O\n0.779013 0.219134 0.911650 O\n0.780866 0.559879 0.578317 O\n0.067855 0.182553 0.438365 O\n0.817447 0.885302 0.105032 O\n0.114698 0.932145 0.771698 O\n0.432321 0.175483 0.196442 O\n0.824517 0.256837 0.863109 O\n0.743163 0.567679 0.529776 O\n0.634861 0.384136 0.355121 O\n0.615864 0.250725 0.021788 O\n0.749275 0.365139 0.688454 O\n0.109379 0.222543 0.389693 O\n0.777457 0.886837 0.056359 O\n0.113163 0.890621 0.723026 O\n0.579570 0.900255 0.410238 O\n0.099745 0.679315 0.076905 O\n0.320685 0.420430 0.743572 O\n0.785646 0.403513 0.219034 O\n0.596487 0.382132 0.885701 O\n0.617868 0.214354 0.552368 O\n0.646575 0.899942 0.222113 O\n0.100058 0.746632 0.888779 O\n0.253368 0.353425 0.555446 O\n0.081284 0.386486 0.280749 O\n0.613514 0.694798 0.947415 O\n0.305202 0.918716 0.614082 O\n0.386699 0.865531 0.338708 O\n0.134469 0.521167 0.005374 O\n0.478833 0.613301 0.672041 O\n0.328507 0.526810 0.420195 O\n0.473190 0.801697 0.086862 O\n0.198303 0.671493 0.753529 O\n0.578266 0.520410 0.278284 O\n0.479590 0.057856 0.944950 O\n0.942144 0.421734 0.611617 O\n0.129351 0.142059 0.341909 O\n0.857941 0.987293 0.008576 O\n0.012707 0.870649 0.675243 O\n0.346039 0.145833 0.292979 O\n0.854167 0.200206 0.959646 O\n0.799794 0.653961 0.626313 O\n0.896478 0.779914 0.221805 O\n0.220086 0.116564 0.888472 O\n0.883436 0.103522 0.555139 O\n0.729666 0.791598 0.472172 O\n0.208402 0.938068 0.138838 O\n0.061932 0.270334 0.805505 O\n0.807733 0.867598 0.295502 O\n0.132402 0.940135 0.962168 O\n0.059865 0.192267 0.628835 O\n0.952255 0.632437 0.285129 O\n0.367563 0.319818 0.951795 O\n0.680182 0.047745 0.618462 O\n0.451803 0.248000 0.473368 O\n0.752000 0.203803 0.140035 O\n0.796197 0.548197 0.806702 O\n0.196551 0.927130 0.496791 O\n0.072870 0.269422 0.163458 O\n0.730578 0.803449 0.830125 O\n0.945220 0.407974 0.414783 O\n0.592026 0.537246 0.081450 O\n0.462754 0.054780 0.748117 O\n0.009266 0.632517 0.350710 O\n0.367483 0.376749 0.017376 O\n0.623251 0.990734 0.684043 O\n0.521977 0.522959 0.214199 O\n0.477041 0.999018 0.880866 O\n0.000982 0.478023 0.547533 O\n0.701708 0.255771 0.279950 O\n0.744229 0.445937 0.946616 O\n0.554063 0.298292 0.613283 O\n0.379945 0.772464 0.164311 O\n0.227536 0.607480 0.830978 O\n0.392520 0.620055 0.497644 O\n0.210610 0.784645 0.413655 O\n0.215355 0.425965 0.080322 O\n0.574035 0.789390 0.746989 O\n0.271054 0.517983 0.355495 O\n0.482017 0.753071 0.022161 O\n0.246929 0.728946 0.688828 O\n0.532623 0.969890 0.475760 O\n0.030110 0.562732 0.142426 O\n0.437268 0.467377 0.809093 O\n",
"nsites": 165,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"Pb",
"O"
],
"chemical_system": "B-Ba-O-Pb-Zn",
"density": 4.362770521112034,
"density_atomic": 0.07716360849025773,
"volume": 2138.313684757654,
"volume_molar": 7.804379393118095,
"formula_full": "Ba12 Zn12 B42 Pb6 O93",
"formula_reduced": "Ba4Zn4B14Pb2O31",
"formula_anonymous": "A2B4C4D14E31",
"energy": -1254.9432065,
"energy_per_atom": -7.6057164030303035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1191.0522065,
"band_gap": 3.6828,
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"is_magnetic": false,
"total_magnetization": 0.0145373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.867000Z",
"spacegroup": 145
},
{
"id": "mp-1194748",
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