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{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
"nsites": 100,
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"elements": [
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],
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"density": 4.387677692162994,
"density_atomic": 0.06311550783258221,
"volume": 1584.396663103087,
"volume_molar": 9.541459724881088,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.28643444,
"energy_per_atom": -5.6528643444,
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"updated_at": "2021-11-28T01:34:57.549000Z",
"spacegroup": 1
},
{
"id": "mp-567256",
"created_at": "2022-09-04T14:40:25.620927Z",
"structure_string": "P8 H76 C24 I8 N4 Cl16\n1.0\n11.149847 0.000000 0.000000\n0.000000 12.560099 0.000000\n0.000000 5.826021 14.290845\nP H C I N Cl\n8 76 24 8 4 16\ndirect\n0.749417 0.896359 0.162475 P\n0.250583 0.103641 0.837525 P\n0.617310 0.683955 0.152976 P\n0.750583 0.896359 0.662475 P\n0.882690 0.683955 0.652976 P\n0.382690 0.316045 0.847024 P\n0.117310 0.316045 0.347024 P\n0.249417 0.103641 0.337525 P\n0.194507 0.340863 0.914318 H\n0.738862 0.528012 0.161924 H\n0.978354 0.600932 0.554634 H\n0.862913 0.897559 0.292037 H\n0.445328 0.133922 0.870629 H\n0.654983 0.753918 0.796579 H\n0.558586 0.277005 0.943105 H\n0.086993 0.387780 0.181421 H\n0.382405 0.969824 0.810196 H\n0.150797 0.931125 0.432920 H\n0.739741 0.092216 0.643600 H\n0.160479 0.059111 0.987496 H\n0.029273 0.483040 0.233554 H\n0.021646 0.399068 0.445366 H\n0.423079 0.257032 0.010695 H\n0.058586 0.722995 0.556895 H\n0.916793 0.824255 0.100881 H\n0.154983 0.246082 0.703421 H\n0.970727 0.516960 0.766446 H\n0.436732 0.031411 0.405696 H\n0.054672 0.133922 0.370629 H\n0.051684 0.646413 0.754486 H\n0.305493 0.340863 0.414318 H\n0.239741 0.907784 0.856400 H\n0.849203 0.068875 0.567080 H\n0.554672 0.866078 0.129371 H\n0.882405 0.030176 0.689804 H\n0.845017 0.753918 0.296579 H\n0.076921 0.257032 0.510695 H\n0.083207 0.175745 0.899119 H\n0.345017 0.246082 0.203421 H\n0.941414 0.277005 0.443105 H\n0.760259 0.092216 0.143600 H\n0.936732 0.968589 0.094304 H\n0.721521 0.825402 0.327792 H\n0.278479 0.174598 0.672208 H\n0.650797 0.068875 0.067080 H\n0.923079 0.742968 0.489305 H\n0.913007 0.612220 0.818579 H\n0.260259 0.907784 0.356400 H\n0.948316 0.353587 0.245514 H\n0.362913 0.102441 0.207963 H\n0.583207 0.824255 0.600881 H\n0.470727 0.483040 0.733554 H\n0.586993 0.612220 0.318579 H\n0.529273 0.516960 0.266446 H\n0.805493 0.659137 0.085682 H\n0.349203 0.931125 0.932920 H\n0.416793 0.175745 0.399119 H\n0.815425 0.616596 0.211532 H\n0.660479 0.940889 0.512504 H\n0.137087 0.102441 0.707963 H\n0.441414 0.722995 0.056895 H\n0.563268 0.968589 0.594304 H\n0.945328 0.866078 0.629371 H\n0.413007 0.387780 0.681421 H\n0.448316 0.646413 0.254486 H\n0.261138 0.471988 0.838076 H\n0.839521 0.940889 0.012504 H\n0.238862 0.471988 0.338076 H\n0.478354 0.399068 0.945366 H\n0.339521 0.059111 0.487496 H\n0.063268 0.031411 0.905696 H\n0.761138 0.528012 0.661924 H\n0.521646 0.600932 0.054634 H\n0.684575 0.616596 0.711532 H\n0.315425 0.383404 0.288468 H\n0.778479 0.825402 0.827792 H\n0.694507 0.659137 0.585682 H\n0.221521 0.174598 0.172208 H\n0.637087 0.897559 0.792037 H\n0.117595 0.969824 0.310196 H\n0.617595 0.030176 0.189804 H\n0.184575 0.383404 0.788468 H\n0.576921 0.742968 0.989305 H\n0.551684 0.353587 0.745514 H\n0.812377 0.035707 0.638340 C\n0.037512 0.392566 0.241434 C\n0.531096 0.688488 0.053693 C\n0.799390 0.836523 0.281362 C\n0.740859 0.617400 0.652834 C\n0.259141 0.382600 0.347166 C\n0.962488 0.607434 0.758566 C\n0.031096 0.311512 0.446307 C\n0.687623 0.035707 0.138340 C\n0.872223 0.907348 0.084962 C\n0.968904 0.688488 0.553693 C\n0.200610 0.163477 0.718638 C\n0.127777 0.092652 0.915038 C\n0.759141 0.617400 0.152834 C\n0.187623 0.964293 0.361660 C\n0.537512 0.607434 0.258566 C\n0.240859 0.382600 0.847166 C\n0.299390 0.163477 0.218638 C\n0.627777 0.907348 0.584962 C\n0.462488 0.392566 0.741434 C\n0.312377 0.964293 0.861660 C\n0.372223 0.092652 0.415038 C\n0.468904 0.311512 0.946307 C\n0.700610 0.836523 0.781362 C\n0.218306 0.801598 0.191320 I\n0.781694 0.198402 0.808680 I\n0.140003 0.647255 0.980556 I\n0.640003 0.352745 0.519444 I\n0.718306 0.198402 0.308680 I\n0.859997 0.352745 0.019444 I\n0.281694 0.801598 0.691320 I\n0.359997 0.647255 0.480556 I\n0.136112 0.179040 0.357732 N\n0.863888 0.820960 0.642268 N\n0.636112 0.820960 0.142268 N\n0.363888 0.179040 0.857732 N\n0.384479 0.951601 0.100717 Cl\n0.718824 0.520634 0.935141 Cl\n0.999104 0.820826 0.893657 Cl\n0.281176 0.479366 0.064859 Cl\n0.440502 0.660592 0.781540 Cl\n0.059498 0.660592 0.281540 Cl\n0.500896 0.820826 0.393657 Cl\n0.615521 0.048399 0.899283 Cl\n0.000896 0.179174 0.106343 Cl\n0.559498 0.339408 0.218460 Cl\n0.499104 0.179174 0.606343 Cl\n0.781176 0.520634 0.435141 Cl\n0.940502 0.339408 0.718460 Cl\n0.884479 0.048399 0.399283 Cl\n0.218824 0.479366 0.564859 Cl\n0.115521 0.951601 0.600717 Cl\n",
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],
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"formula_full": "P8 H76 C24 I8 N4 Cl16",
"formula_reduced": "P2H19C6I2NCl4",
"formula_anonymous": "AB2C2D4E6F19",
"energy": -649.80547556,
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"updated_at": "2021-11-28T01:35:01.235000Z",
"spacegroup": 14
},
{
"id": "mp-1199579",
"created_at": "2022-09-04T14:40:25.650435Z",
"structure_string": "Bi4 H56 C16 S32 N20 O4\n1.0\n13.858593 0.000000 0.000000\n0.000000 8.538393 0.000000\n0.000000 1.725897 16.976645\nBi H C S N O\n4 56 16 32 20 4\ndirect\n0.741650 0.684789 0.353152 Bi\n0.241650 0.315211 0.146848 Bi\n0.258350 0.315211 0.646848 Bi\n0.758350 0.684789 0.853152 Bi\n0.453658 0.045403 0.424415 H\n0.953658 0.954597 0.075585 H\n0.546342 0.954597 0.575585 H\n0.046342 0.045403 0.924415 H\n0.436005 0.036562 0.322652 H\n0.936005 0.963438 0.177348 H\n0.563995 0.963438 0.677348 H\n0.063995 0.036562 0.822652 H\n0.961537 0.147020 0.441515 H\n0.461537 0.852980 0.058485 H\n0.038463 0.852980 0.558485 H\n0.538463 0.147020 0.941515 H\n0.906316 0.239090 0.356436 H\n0.406316 0.760910 0.143564 H\n0.093684 0.760910 0.643564 H\n0.593684 0.239090 0.856436 H\n0.960714 0.441448 0.147203 H\n0.460714 0.558552 0.352797 H\n0.039286 0.558552 0.852797 H\n0.539286 0.441448 0.647203 H\n0.857741 0.493562 0.088850 H\n0.357741 0.506438 0.411150 H\n0.142259 0.506438 0.911150 H\n0.642259 0.493562 0.588850 H\n0.725894 0.136459 0.526684 H\n0.225894 0.863541 0.973316 H\n0.274106 0.863541 0.473316 H\n0.774106 0.136459 0.026684 H\n0.647678 0.108488 0.449933 H\n0.147678 0.891512 0.050067 H\n0.352322 0.891512 0.550067 H\n0.852322 0.108488 0.949933 H\n0.651528 0.328812 0.142477 H\n0.151528 0.671188 0.357523 H\n0.348472 0.671188 0.857523 H\n0.848472 0.328812 0.642477 H\n0.639534 0.130693 0.152803 H\n0.139534 0.869307 0.347197 H\n0.360466 0.869307 0.847197 H\n0.860466 0.130693 0.652803 H\n0.662294 0.231417 0.233079 H\n0.162294 0.768583 0.266921 H\n0.337706 0.768583 0.766921 H\n0.837706 0.231417 0.733079 H\n0.553708 0.251404 0.189554 H\n0.053708 0.748596 0.310446 H\n0.446292 0.748596 0.810446 H\n0.946292 0.251404 0.689554 H\n0.723315 0.903188 0.126035 H\n0.223315 0.096812 0.373965 H\n0.276685 0.096812 0.873965 H\n0.776685 0.903188 0.626035 H\n0.656381 0.947386 0.053515 H\n0.156381 0.052614 0.446485 H\n0.343619 0.052614 0.946485 H\n0.843619 0.947386 0.553515 H\n0.540268 0.888289 0.371888 C\n0.040268 0.111711 0.128112 C\n0.459732 0.111711 0.628112 C\n0.959732 0.888289 0.871888 C\n0.880730 0.001632 0.378709 C\n0.380730 0.998368 0.121291 C\n0.119270 0.998368 0.621291 C\n0.619270 0.001632 0.878709 C\n0.852637 0.551848 0.202048 C\n0.352637 0.448152 0.297952 C\n0.147363 0.448152 0.797952 C\n0.647363 0.551848 0.702048 C\n0.703660 0.331345 0.446209 C\n0.203660 0.668655 0.053791 C\n0.296340 0.668655 0.553791 C\n0.796340 0.331345 0.946209 C\n0.599054 0.818827 0.457013 S\n0.099054 0.181173 0.042987 S\n0.400946 0.181173 0.542987 S\n0.900946 0.818827 0.957013 S\n0.567455 0.818151 0.283914 S\n0.067455 0.181849 0.216086 S\n0.432545 0.181849 0.716086 S\n0.932545 0.818151 0.783914 S\n0.901204 0.836795 0.443658 S\n0.401204 0.163205 0.056342 S\n0.098796 0.163205 0.556342 S\n0.598796 0.836795 0.943658 S\n0.812135 0.993243 0.295396 S\n0.312135 0.006757 0.204604 S\n0.187865 0.006757 0.704604 S\n0.687865 0.993243 0.795396 S\n0.910564 0.543623 0.291488 S\n0.410564 0.456377 0.208512 S\n0.089436 0.456377 0.708512 S\n0.589436 0.543623 0.791488 S\n0.739268 0.633862 0.189582 S\n0.239268 0.366138 0.310418 S\n0.260732 0.366138 0.810418 S\n0.760732 0.633862 0.689582 S\n0.647149 0.392308 0.358557 S\n0.147149 0.607692 0.141443 S\n0.352851 0.607692 0.641443 S\n0.852851 0.392308 0.858557 S\n0.777319 0.454467 0.492723 S\n0.277319 0.545533 0.007277 S\n0.222681 0.545533 0.507277 S\n0.722681 0.454467 0.992723 S\n0.472309 0.999393 0.373351 N\n0.972309 0.000607 0.126649 N\n0.527691 0.000607 0.626649 N\n0.027691 0.999393 0.873351 N\n0.918584 0.139442 0.393588 N\n0.418584 0.860558 0.106412 N\n0.081416 0.860558 0.606412 N\n0.581416 0.139442 0.893588 N\n0.894016 0.491717 0.141322 N\n0.394016 0.508283 0.358678 N\n0.105984 0.508283 0.858678 N\n0.605984 0.491717 0.641322 N\n0.688213 0.184537 0.478536 N\n0.188213 0.815463 0.021464 N\n0.311787 0.815463 0.521464 N\n0.811787 0.184537 0.978536 N\n0.626295 0.234731 0.179744 N\n0.126295 0.765269 0.320256 N\n0.373705 0.765269 0.820256 N\n0.873705 0.234731 0.679744 N\n0.692805 0.994233 0.095575 O\n0.192805 0.005767 0.404425 O\n0.307195 0.005767 0.904425 O\n0.807195 0.994233 0.595575 O\n",
"nsites": 132,
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"elements": [
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"formula_full": "Bi4 H56 C16 S32 N20 O4",
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"energy": -731.23341664,
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},
{
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{
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"created_at": "2022-09-04T14:40:25.737929Z",
"structure_string": "K8 Al8 Si16 O48\n1.0\n-6.582433 6.582433 7.008304\n6.582433 -6.582433 7.008304\n6.582433 6.582433 -7.008304\nK Al Si O\n8 8 16 48\ndirect\n0.131975 0.369695 0.978376 K\n0.630305 0.608681 0.762280 K\n0.119695 0.641319 0.737720 K\n0.903599 0.381975 0.262280 K\n0.391319 0.153599 0.021624 K\n0.358681 0.096401 0.478376 K\n0.618025 0.880305 0.521624 K\n0.846401 0.868025 0.237720 K\n0.577963 0.886004 0.970013 Al\n0.113996 0.084009 0.691958 Al\n0.357950 0.827963 0.191958 Al\n0.392050 0.422037 0.308042 Al\n0.915991 0.607950 0.029987 Al\n0.834009 0.642050 0.470013 Al\n0.172037 0.363996 0.529987 Al\n0.636004 0.165991 0.808042 Al\n0.321597 0.606861 0.507470 Si\n0.564127 0.571597 0.214736 Si\n0.650609 0.435873 0.007470 Si\n0.097941 0.188924 0.200964 Si\n0.428403 0.643139 0.992530 Si\n0.099391 0.814127 0.492530 Si\n0.987960 0.896977 0.799036 Si\n0.762040 0.353023 0.700964 Si\n0.103023 0.902059 0.090983 Si\n0.811076 0.012040 0.909017 Si\n0.185873 0.678403 0.285264 Si\n0.938924 0.237960 0.590983 Si\n0.652059 0.061076 0.299036 Si\n0.356861 0.349391 0.785264 Si\n0.646977 0.347941 0.409017 Si\n0.393139 0.900609 0.714736 Si\n0.419794 0.497931 0.207641 O\n0.735455 0.079203 0.828021 O\n0.892076 0.328824 0.692957 O\n0.158786 0.801677 0.381636 O\n0.222851 0.841214 0.642891 O\n0.829203 0.501182 0.843748 O\n0.251182 0.907434 0.171979 O\n0.330206 0.752069 0.292359 O\n0.198323 0.579959 0.357109 O\n0.421555 0.543133 0.474218 O\n0.962153 0.669794 0.421864 O\n0.920797 0.748818 0.656252 O\n0.459710 0.037847 0.707641 O\n0.290290 0.212153 0.792359 O\n0.092566 0.264545 0.343748 O\n0.973626 0.780778 0.069245 O\n0.671176 0.364133 0.563252 O\n0.219222 0.288467 0.192848 O\n0.857924 0.921176 0.807043 O\n0.502069 0.709710 0.921864 O\n0.014545 0.170797 0.671979 O\n0.498818 0.342566 0.328021 O\n0.052663 0.578445 0.121578 O\n0.527149 0.408786 0.857109 O\n0.800882 0.107924 0.436748 O\n0.247931 0.540290 0.578136 O\n0.657434 0.985455 0.156252 O\n0.551677 0.670041 0.142891 O\n0.095619 0.026374 0.807152 O\n0.591214 0.448323 0.118364 O\n0.420041 0.777149 0.618364 O\n0.456867 0.931085 0.878422 O\n0.776374 0.469222 0.430755 O\n0.329959 0.472851 0.881636 O\n0.038467 0.345619 0.569245 O\n0.114133 0.050882 0.192957 O\n0.328445 0.706867 0.025782 O\n0.697337 0.671555 0.378422 O\n0.787847 0.580206 0.078136 O\n0.635867 0.199118 0.307043 O\n0.078824 0.885867 0.936748 O\n0.949118 0.142076 0.063252 O\n0.654381 0.223626 0.692848 O\n0.711533 0.904381 0.930755 O\n0.293133 0.318915 0.621578 O\n0.530778 0.961533 0.307152 O\n0.068915 0.947337 0.525782 O\n0.681085 0.302663 0.974218 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.3869428668683805,
"density_atomic": 0.06586340348467001,
"volume": 1214.6350745239022,
"volume_molar": 9.143379238520035,
"formula_full": "K8 Al8 Si16 O48",
"formula_reduced": "KAl(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -620.9774508,
"energy_per_atom": -7.762218135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -588.0014508,
"band_gap": 4.7653,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.342000Z",
"spacegroup": 88
},
{
"id": "mp-1518106",
"created_at": "2022-09-04T14:40:25.179177Z",
"structure_string": "Na1 Sr1 Hf1 Bi1 O6\n1.0\n0.000000 -4.154558 -4.154558\n4.154558 0.000000 -4.154558\n4.154558 -4.154558 -0.000000\nNa Sr Hf Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Hf\n-0.000000 -0.000000 -0.000000 Bi\n0.747401 0.252599 0.252599 O\n0.252599 0.747401 0.747401 O\n0.747401 0.252599 0.747401 O\n0.252599 0.747401 0.252599 O\n0.747401 0.747401 0.252599 O\n0.252599 0.252599 0.747401 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Hf",
"Bi",
"O"
],
"chemical_system": "Bi-Hf-Na-O-Sr",
"density": 6.8783939638099465,
"density_atomic": 0.06972612422219485,
"volume": 143.4182684259518,
"volume_molar": 8.636850000165454,
"formula_full": "Na1 Sr1 Hf1 Bi1 O6",
"formula_reduced": "NaSrHfBiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.6785399,
"energy_per_atom": -7.267853990000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.5565399,
"band_gap": 1.3445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.364000Z",
"spacegroup": 216
},
{
"id": "mp-1233796",
"created_at": "2022-09-04T14:40:25.129793Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.560186 -0.131814 -0.019370\n-0.204450 12.752792 0.217923\n-0.030541 0.213663 12.865032\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.356509 0.972079 0.437235 Mg\n0.662422 0.749232 0.753124 Tl\n0.350478 0.282493 0.246670 Tl\n0.826171 0.334019 0.977841 Pb\n0.357262 0.203362 0.622752 Pb\n0.177666 0.663304 0.022215 Pb\n0.650447 0.391831 0.697006 Pb\n0.639002 0.116830 0.812330 Pb\n0.653968 0.800715 0.371824 Pb\n0.189639 0.731323 0.438573 Pb\n0.824514 0.972070 0.145114 Pb\n0.348569 0.561884 0.299332 Pb\n0.185937 0.479634 0.669550 Pb\n0.824446 0.172364 0.537939 Pb\n0.358287 0.876997 0.182977 Pb\n0.363465 0.305521 0.888733 Pb\n0.170889 0.022985 0.837025 Pb\n0.629129 0.684353 0.117507 Pb\n0.814930 0.522945 0.340963 Pb\n0.869564 0.865702 0.953421 Br\n0.117292 0.129155 0.031369 Br\n0.088427 0.464971 0.136554 Br\n0.621235 0.426779 0.125338 Br\n0.395649 0.567916 0.882080 Br\n0.431900 0.623651 0.579380 Br\n0.127134 0.382763 0.467886 Br\n0.129628 0.072977 0.369606 Br\n0.606771 0.076600 0.377067 Br\n0.992115 0.766042 0.234188 Br\n0.871616 0.973807 0.645717 Br\n0.385951 0.940635 0.630235 Br\n0.887328 0.537257 0.859762 Br\n0.603698 0.368448 0.439574 Br\n0.387261 0.868492 0.924409 Br\n0.870380 0.621453 0.541442 Br\n0.601306 0.129120 0.068271 Br\n0.004456 0.256197 0.746634 Br\n0.627410 0.209692 0.650179 O\n0.370614 0.145631 0.800345 O\n0.363718 0.693537 0.148913 O\n0.620264 0.639033 0.298086 O\n0.625765 0.853530 0.192646 O\n0.377907 0.362505 0.709643 O\n0.630277 0.299283 0.858956 O\n0.391415 0.844428 0.361881 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.287060785964643,
"density_atomic": 0.03205866944611969,
"volume": 1403.6764712157044,
"volume_molar": 18.78474953591347,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -186.94638341,
"energy_per_atom": -4.154364075777778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -181.45038341000003,
"band_gap": 0.8763999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.006000Z",
"spacegroup": 1
}
]
}