HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=63",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=61",
"results": [
{
"id": "mp-1182698",
"created_at": "2022-09-04T14:47:46.613401Z",
"structure_string": "Fe16 H20 O34\n1.0\n-6.146424 0.000000 0.000000\n0.350287 10.106579 0.000000\n-0.012116 -0.792342 -11.015660\nFe H O\n16 20 34\ndirect\n0.013772 0.686551 0.087189 Fe\n0.015303 0.847214 0.606980 Fe\n0.272114 0.182461 0.580205 Fe\n0.247979 0.274971 0.077844 Fe\n0.009073 0.310772 0.806942 Fe\n0.004511 0.135301 0.263910 Fe\n0.259835 0.831621 0.316510 Fe\n0.265753 0.669983 0.803381 Fe\n0.499601 0.687758 0.087449 Fe\n0.521831 0.832981 0.604502 Fe\n0.749791 0.192255 0.552113 Fe\n0.712093 0.135177 0.975502 Fe\n0.493653 0.316397 0.793169 Fe\n0.519818 0.142737 0.264872 Fe\n0.759117 0.834612 0.322929 Fe\n0.763177 0.671305 0.799633 Fe\n0.988902 0.610971 0.331476 H\n0.038348 0.590342 0.597834 H\n0.260995 0.475705 0.921832 H\n0.261400 0.297310 0.377693 H\n0.996998 0.397373 0.561733 H\n0.010914 0.016088 0.467555 H\n0.913904 0.361800 0.208273 H\n0.236315 0.499038 0.158198 H\n0.355592 0.922761 0.811968 H\n0.513141 0.610876 0.331902 H\n0.511169 0.549920 0.621632 H\n0.755003 0.467374 0.915913 H\n0.715663 0.081232 0.749913 H\n0.510412 0.008481 0.465131 H\n0.774830 0.906015 0.097996 H\n0.717543 0.496837 0.143174 H\n0.871665 0.931442 0.847683 H\n0.396529 0.981822 0.002015 H\n0.078446 0.015639 0.911478 H\n0.599668 0.329948 0.132360 H\n0.999111 0.688505 0.284106 O\n0.015983 0.957716 0.331652 O\n0.021874 0.648727 0.670596 O\n0.014075 0.692742 0.909524 O\n0.242048 0.193166 0.755411 O\n0.255023 0.459381 0.831676 O\n0.258317 0.109676 0.153564 O\n0.269709 0.203766 0.394553 O\n0.005763 0.318384 0.606534 O\n0.008670 0.047183 0.558629 O\n0.062490 0.338919 0.226355 O\n0.990148 0.265025 0.971147 O\n0.263082 0.805739 0.130758 O\n0.248729 0.540409 0.080312 O\n0.291759 0.859560 0.741826 O\n0.262146 0.802404 0.498088 O\n0.509599 0.688804 0.285022 O\n0.512993 0.958828 0.332772 O\n0.511367 0.635189 0.669900 O\n0.515575 0.691613 0.910475 O\n0.740898 0.177067 0.768083 O\n0.761631 0.452403 0.825623 O\n0.755516 0.104468 0.146171 O\n0.768130 0.195655 0.382341 O\n0.518809 0.316307 0.607811 O\n0.514432 0.041703 0.557514 O\n0.502676 0.282567 0.967473 O\n0.764528 0.817057 0.129640 O\n0.747923 0.556112 0.078704 O\n0.775423 0.854885 0.731485 O\n0.766929 0.798391 0.494748 O\n0.475342 0.003237 0.928044 O\n0.926374 0.987588 0.923234 O\n0.507410 0.336780 0.205327 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.5372653767132665,
"density_atomic": 0.10229651204961492,
"volume": 684.2853055053259,
"volume_molar": 5.886946328218108,
"formula_full": "Fe16 H20 O34",
"formula_reduced": "Fe8H10O17",
"formula_anonymous": "A8B10C17",
"energy": -470.0131739700001,
"energy_per_atom": -6.714473913857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.55917397,
"band_gap": 1.7452,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9999265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.198000Z",
"spacegroup": 1
},
{
"id": "mp-715572",
"created_at": "2022-09-04T14:39:24.854271Z",
"structure_string": "Fe16 O24\n1.0\n-3.877005 6.738987 -2.717384\n3.845197 6.736810 2.757270\n7.743987 -0.026597 -2.768267\nFe O\n16 24\ndirect\n0.786070 0.968219 0.249597 Fe\n0.462866 0.751243 0.213078 Fe\n0.212963 0.037702 0.750711 Fe\n0.247812 0.784010 0.465117 Fe\n0.291592 0.460191 0.251467 Fe\n0.751887 0.216628 0.539392 Fe\n0.243335 0.288806 0.961015 Fe\n0.747662 0.717625 0.033882 Fe\n0.712504 0.537876 0.749767 Fe\n0.040149 0.249047 0.288938 Fe\n0.961328 0.749139 0.712990 Fe\n0.535806 0.252130 0.785641 Fe\n0.999183 0.501284 0.495860 Fe\n0.000091 0.996605 0.000820 Fe\n0.501697 0.499565 0.001037 Fe\n0.500053 0.998447 0.498233 Fe\n0.992539 0.046123 0.231404 O\n0.224486 0.727548 0.229768 O\n0.730953 0.775220 0.773762 O\n0.724298 0.001499 0.452217 O\n0.225637 0.042742 0.004683 O\n0.952545 0.275457 0.494503 O\n0.549583 0.457408 0.272909 O\n0.454774 0.773320 0.952206 O\n0.766956 0.959737 0.992139 O\n0.050567 0.499563 0.274707 O\n0.223886 0.544915 0.960233 O\n0.494896 0.235823 0.539434 O\n0.274923 0.995468 0.547272 O\n0.507140 0.763478 0.459274 O\n0.773702 0.274438 0.767323 O\n0.451433 0.543447 0.724120 O\n0.545846 0.230037 0.046046 O\n0.957885 0.492353 0.732873 O\n0.776056 0.458427 0.042057 O\n0.277293 0.262062 0.732619 O\n0.048368 0.723635 0.508514 O\n0.727391 0.732186 0.270630 O\n0.004288 0.954221 0.768091 O\n0.269555 0.222373 0.225675 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.93694656501417,
"density_atomic": 0.09309074543199879,
"volume": 429.6882554154572,
"volume_molar": 6.469107892576789,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -319.46795557,
"energy_per_atom": -7.98669888925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.88395557,
"band_gap": 1.3464999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.130000Z",
"spacegroup": 5
},
{
"id": "mp-1249697",
"created_at": "2022-09-04T14:39:40.797077Z",
"structure_string": "Mn8 Fe12 Si12 O48\n1.0\n9.741893 0.161406 -3.345438\n-4.824353 8.356025 -3.609013\n0.093188 -0.161406 10.299892\nMn Fe Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.371734 0.121734 0.250000 Fe\n0.371734 0.750000 0.121734 Fe\n0.628266 0.250000 0.878266 Fe\n0.128266 0.378266 0.750000 Fe\n0.250000 0.875000 0.625000 Fe\n0.871734 0.750000 0.621734 Fe\n0.871734 0.621734 0.250000 Fe\n0.628266 0.878266 0.750000 Fe\n0.750000 0.125000 0.375000 Fe\n0.750000 0.625000 0.875000 Fe\n0.250000 0.375000 0.125000 Fe\n0.128266 0.250000 0.378266 Fe\n0.125645 0.875645 0.250000 Si\n0.874355 0.124355 0.750000 Si\n0.625645 0.750000 0.375645 Si\n0.750000 0.375000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.374355 0.624355 0.750000 Si\n0.750000 0.875000 0.125000 Si\n0.374355 0.250000 0.624355 Si\n0.874355 0.250000 0.124355 Si\n0.250000 0.125000 0.875000 Si\n0.625645 0.375645 0.250000 Si\n0.125645 0.750000 0.875645 Si\n0.621614 0.406920 0.103368 O\n0.803552 0.518246 0.396632 O\n0.415440 0.104670 0.619060 O\n0.584560 0.895330 0.380940 O\n0.378386 0.285305 0.481754 O\n0.378386 0.593080 0.896632 O\n0.196448 0.214695 0.593080 O\n0.894614 0.022294 0.306757 O\n0.284463 0.477706 0.372320 O\n0.985610 0.689230 0.104670 O\n0.485610 0.380940 0.296379 O\n0.215537 0.127680 0.022294 O\n0.014390 0.203621 0.119060 O\n0.084560 0.880940 0.395330 O\n0.915440 0.296379 0.310770 O\n0.784463 0.412144 0.806757 O\n0.878386 0.396632 0.093080 O\n0.284463 0.306757 0.912144 O\n0.621614 0.714695 0.518246 O\n0.303552 0.896632 0.018246 O\n0.105386 0.627680 0.412144 O\n0.303552 0.906920 0.285305 O\n0.121614 0.018246 0.214695 O\n0.784463 0.872320 0.977706 O\n0.605386 0.193243 0.477706 O\n0.415440 0.810770 0.796379 O\n0.514390 0.619060 0.703621 O\n0.514390 0.395330 0.810770 O\n0.696448 0.093080 0.714695 O\n0.084560 0.703621 0.689230 O\n0.394614 0.806757 0.522294 O\n0.878386 0.981754 0.785305 O\n0.696448 0.103368 0.981754 O\n0.803552 0.785305 0.406920 O\n0.715537 0.522294 0.627680 O\n0.196448 0.481754 0.603368 O\n0.485610 0.604670 0.189230 O\n0.894614 0.372320 0.587856 O\n0.584560 0.189230 0.203621 O\n0.215537 0.587856 0.193243 O\n0.985610 0.796379 0.880940 O\n0.915440 0.119060 0.604670 O\n0.715537 0.693243 0.087856 O\n0.121614 0.603368 0.906920 O\n0.605386 0.912144 0.127680 O\n0.014390 0.310770 0.895330 O\n0.394614 0.087856 0.872320 O\n0.105386 0.977706 0.693243 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mn-O-Si",
"density": 4.37412921459072,
"density_atomic": 0.09515443877715964,
"volume": 840.7384986774025,
"volume_molar": 6.32880697673299,
"formula_full": "Mn8 Fe12 Si12 O48",
"formula_reduced": "Mn2Fe3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -667.5745755999999,
"energy_per_atom": -8.344682194999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.1825756,
"band_gap": 1.1566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.999888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.125000Z",
"spacegroup": 142
},
{
"id": "mp-684844",
"created_at": "2022-09-04T14:41:07.988277Z",
"structure_string": "Pu16 Te24\n1.0\n19.743772 -0.031663 13.938566\n6.570703 6.570703 0.000000\n0.000000 0.000000 9.292377\nPu Te\n16 24\ndirect\n0.999148 0.381835 0.247531 Pu\n0.081664 0.627504 0.377504 Pu\n0.166667 0.250000 0.629867 Pu\n0.251669 0.872496 0.122496 Pu\n0.334185 0.379280 0.252469 Pu\n0.334185 0.118165 0.744976 Pu\n0.166667 0.750000 0.870133 Pu\n0.499148 0.255024 0.620720 Pu\n0.581664 0.877504 0.127504 Pu\n0.666667 0.370133 0.250000 Pu\n0.666667 0.129867 0.750000 Pu\n0.499148 0.747531 0.881835 Pu\n0.751669 0.622496 0.372496 Pu\n0.834185 0.244976 0.618165 Pu\n0.999148 0.120720 0.755024 Pu\n0.834185 0.752469 0.879280 Pu\n0.049346 0.000928 0.351798 Te\n0.120234 0.495832 0.997724 Te\n0.049346 0.351033 0.500163 Te\n0.283987 0.148967 0.148202 Te\n0.283987 0.499072 -0.000163 Te\n0.120234 0.643463 0.641572 Te\n0.383400 0.001669 0.348099 Te\n0.213099 0.856537 0.502276 Te\n0.449934 0.498297 0.998331 Te\n0.383400 0.348133 0.501703 Te\n0.213099 0.004168 0.858428 Te\n0.620234 0.141572 0.143463 Te\n0.620234 0.497724 0.995832 Te\n0.449934 0.651901 0.651867 Te\n0.713099 0.002276 0.356537 Te\n0.549346 0.851798 0.500928 Te\n0.783987 0.499837 0.999072 Te\n0.713099 0.358428 0.504168 Te\n0.549346 0.000163 0.851033 Te\n0.949934 0.151867 0.151901 Te\n0.949934 0.498331 0.998297 Te\n0.783987 0.648202 0.648967 Te\n0.883400 0.848099 0.501669 Te\n0.883400 0.001703 0.848133 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pu",
"Te"
],
"chemical_system": "Pu-Te",
"density": 9.580602043619258,
"density_atomic": 0.03312800533541413,
"volume": 1207.4376224891405,
"volume_molar": 18.178398303873365,
"formula_full": "Pu16 Te24",
"formula_reduced": "Pu2Te3",
"formula_anonymous": "A2B3",
"energy": -356.30160138,
"energy_per_atom": -8.9075400345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.1736013799999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9998873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.271000Z",
"spacegroup": 122
},
{
"id": "mp-685434",
"created_at": "2022-09-04T14:41:02.527059Z",
"structure_string": "Mg16 Fe16 O40\n1.0\n5.381498 -0.067116 3.019310\n1.737072 4.884067 3.006802\n0.076073 -0.002073 30.032359\nMg Fe O\n16 16 40\ndirect\n0.986159 0.986938 0.004050 Mg\n0.121926 0.625725 0.125587 Mg\n0.624192 0.122788 0.125890 Mg\n0.123907 0.624347 0.325057 Mg\n0.627506 0.122816 0.324617 Mg\n0.139040 0.620315 0.523445 Mg\n0.652903 0.124840 0.518003 Mg\n0.626625 0.627311 0.422427 Mg\n0.633952 0.120905 0.624326 Mg\n0.124477 0.625985 0.724744 Mg\n0.625733 0.124444 0.725199 Mg\n0.631658 0.623237 0.623435 Mg\n0.107131 0.632340 0.926402 Mg\n0.617500 0.127702 0.826343 Mg\n0.597241 0.125817 0.931825 Mg\n0.616523 0.627675 0.827147 Mg\n0.242231 0.255723 0.052397 Fe\n0.253187 0.260252 0.248734 Fe\n0.629203 0.627443 0.025376 Fe\n0.626842 0.628383 0.125884 Fe\n0.998166 0.989444 0.201747 Fe\n0.260824 0.260337 0.447757 Fe\n0.100241 0.976493 0.585372 Fe\n0.625788 0.625632 0.225351 Fe\n0.627962 0.624675 0.324670 Fe\n0.011446 0.996706 0.395306 Fe\n0.168507 0.289913 0.655239 Fe\n0.659639 0.634428 0.515869 Fe\n0.152034 0.278411 0.861967 Fe\n0.626270 0.625064 0.725018 Fe\n0.082016 0.961955 0.793663 Fe\n0.592831 0.616812 0.934131 Fe\n0.386265 0.386835 0.074367 O\n0.385369 0.387727 0.170771 O\n0.387163 0.858685 0.075092 O\n0.854116 0.387115 0.075336 O\n0.386587 0.385996 0.274825 O\n0.391068 0.863743 0.175259 O\n0.862444 0.389805 0.175356 O\n0.385954 0.382415 0.371158 O\n0.854852 0.855699 0.083372 O\n0.389092 0.856633 0.275415 O\n0.856733 0.387811 0.275186 O\n0.865269 0.865478 0.175502 O\n0.382706 0.370214 0.478812 O\n0.394257 0.863910 0.372823 O\n0.378344 0.367000 0.579301 O\n0.864932 0.389019 0.373199 O\n0.865593 0.862374 0.279363 O\n0.384660 0.854170 0.480244 O\n0.865583 0.378941 0.476848 O\n0.868789 0.867003 0.373990 O\n0.376104 0.368589 0.675324 O\n0.457757 0.845327 0.569039 O\n0.878818 0.357026 0.577276 O\n0.374488 0.380575 0.776433 O\n0.889405 0.855397 0.477401 O\n0.377137 0.881649 0.676231 O\n0.806467 0.398666 0.679700 O\n0.877595 0.870901 0.577378 O\n0.370619 0.378915 0.872743 O\n0.444298 0.850370 0.770382 O\n0.872909 0.368654 0.773774 O\n0.358302 0.395543 0.972446 O\n0.369649 0.895923 0.872670 O\n0.875933 0.869688 0.673389 O\n0.794481 0.403038 0.881272 O\n0.874008 0.880657 0.774764 O\n0.393114 0.864562 0.973776 O\n0.854785 0.405685 0.970938 O\n0.876416 0.884379 0.869312 O\n0.854276 0.869028 0.972556 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.031827699208029,
"density_atomic": 0.09093834105202969,
"volume": 791.745254719412,
"volume_molar": 6.6222241249754905,
"formula_full": "Mg16 Fe16 O40",
"formula_reduced": "Mg2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -516.8905778,
"energy_per_atom": -7.179035802777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.3145778,
"band_gap": 0.1531000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9998466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.885000Z",
"spacegroup": 1
},
{
"id": "mp-15282",
"created_at": "2022-09-04T14:43:01.803576Z",
"structure_string": "Rb4 Mn16 As12 O48\n1.0\n6.658850 0.000000 0.000000\n0.000000 10.336374 0.000000\n0.000000 0.000000 17.687114\nRb Mn As O\n4 16 12 48\ndirect\n0.500000 0.199982 0.964705 Rb\n0.500000 0.800018 0.035295 Rb\n0.000000 0.699982 0.535295 Rb\n0.000000 0.300018 0.464705 Rb\n0.752381 0.745896 0.298488 Mn\n0.752381 0.254104 0.701512 Mn\n0.747619 0.245896 0.201512 Mn\n0.747619 0.754104 0.798488 Mn\n0.247618 0.254104 0.701512 Mn\n0.247618 0.745896 0.298488 Mn\n0.252382 0.754104 0.798488 Mn\n0.252382 0.245896 0.201512 Mn\n0.500000 0.522117 0.644483 Mn\n0.500000 0.477883 0.355516 Mn\n0.000000 0.022117 0.855517 Mn\n0.000000 0.977883 0.144483 Mn\n0.500000 0.964659 0.592275 Mn\n0.500000 0.035341 0.407725 Mn\n0.000000 0.464659 0.907725 Mn\n0.000000 0.535341 0.092275 Mn\n0.500000 0.293666 0.536692 As\n0.500000 0.706334 0.463307 As\n0.000000 0.793666 0.963308 As\n0.000000 0.206334 0.036693 As\n0.500000 0.045282 0.778126 As\n0.500000 0.954718 0.221873 As\n0.000000 0.545282 0.721874 As\n0.000000 0.454718 0.278126 As\n0.500000 0.458878 0.834444 As\n0.500000 0.541122 0.165555 As\n0.000000 0.958878 0.665556 As\n0.000000 0.041122 0.334445 As\n0.500000 0.129147 0.519510 O\n0.500000 0.870853 0.480490 O\n0.000000 0.629147 0.980490 O\n0.000000 0.370853 0.019510 O\n0.715072 0.892153 0.183271 O\n0.715072 0.107847 0.816729 O\n0.784929 0.392153 0.316729 O\n0.784929 0.607847 0.683271 O\n0.284929 0.107847 0.816729 O\n0.284929 0.892153 0.183271 O\n0.215071 0.607847 0.683271 O\n0.215071 0.392153 0.316729 O\n0.702251 0.656682 0.408154 O\n0.702251 0.343318 0.591846 O\n0.797748 0.156682 0.091846 O\n0.797748 0.843318 0.908154 O\n0.297749 0.343318 0.591846 O\n0.297749 0.656682 0.408154 O\n0.202251 0.843318 0.908154 O\n0.708072 0.591958 0.118758 O\n0.500000 0.635523 0.549471 O\n0.500000 0.364477 0.450529 O\n0.000000 0.135523 0.950529 O\n0.000000 0.864477 0.049471 O\n0.500000 0.386062 0.743173 O\n0.500000 0.613938 0.256827 O\n0.000000 0.886062 0.756827 O\n0.000000 0.113938 0.243173 O\n0.500000 0.113337 0.686823 O\n0.500000 0.886663 0.313177 O\n0.000000 0.613337 0.813177 O\n0.000000 0.386663 0.186824 O\n0.000000 0.125676 0.678479 O\n0.000000 0.874324 0.321522 O\n0.500000 0.625676 0.821521 O\n0.500000 0.374324 0.178479 O\n0.000000 0.621032 0.271096 O\n0.000000 0.378969 0.728905 O\n0.500000 0.121031 0.228905 O\n0.500000 0.878969 0.771095 O\n0.208073 0.091958 0.381242 O\n0.208073 0.908042 0.618759 O\n0.291927 0.591958 0.118758 O\n0.291927 0.408042 0.881241 O\n0.791927 0.908042 0.618759 O\n0.791927 0.091958 0.381242 O\n0.708072 0.408042 0.881241 O\n0.202251 0.156682 0.091846 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Rb",
"density": 3.9392031476148843,
"density_atomic": 0.0657151593138664,
"volume": 1217.3751206765985,
"volume_molar": 9.164005418045578,
"formula_full": "Rb4 Mn16 As12 O48",
"formula_reduced": "RbMn4(AsO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -602.5331911,
"energy_per_atom": -7.531664888749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.8691911,
"band_gap": 1.723,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9997258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.127000Z",
"spacegroup": 58
},
{
"id": "mp-1182431",
"created_at": "2022-09-04T14:48:16.151794Z",
"structure_string": "Fe16 H16 O32\n1.0\n5.997349 0.000000 0.000000\n0.041230 11.083852 0.000000\n0.035854 0.946006 11.946389\nFe H O\n16 16 32\ndirect\n0.024394 0.664982 0.089586 Fe\n0.996641 0.859861 0.646185 Fe\n0.213049 0.157344 0.564215 Fe\n0.253913 0.330526 0.130318 Fe\n0.031797 0.331703 0.868765 Fe\n0.974538 0.141103 0.315365 Fe\n0.208361 0.826445 0.378457 Fe\n0.239443 0.639214 0.808224 Fe\n0.515909 0.657744 0.086913 Fe\n0.475086 0.834463 0.641850 Fe\n0.712041 0.157617 0.577474 Fe\n0.745180 0.289148 0.131266 Fe\n0.521297 0.339080 0.862215 Fe\n0.489874 0.112156 0.310587 Fe\n0.714454 0.821961 0.389921 Fe\n0.761918 0.655772 0.823066 Fe\n0.970603 0.989594 0.465815 H\n0.981305 0.611396 0.626447 H\n0.321686 0.202366 0.761860 H\n0.232914 0.093413 0.123999 H\n0.936824 0.309632 0.651879 H\n0.001264 0.371482 0.317593 H\n0.252254 0.504145 0.996304 H\n0.426209 0.699387 0.281342 H\n0.541619 0.593767 0.642005 H\n0.444956 0.781246 0.904491 H\n0.764355 0.481376 0.966523 H\n0.476391 0.991124 0.498011 H\n0.504851 0.338032 0.320504 H\n0.785645 0.811488 0.167035 H\n0.753187 0.504145 0.205858 H\n0.759944 0.894444 0.829393 H\n0.953495 0.753006 0.314335 O\n0.969709 0.966539 0.386288 O\n0.985452 0.635332 0.702567 O\n0.008987 0.669295 0.925370 O\n0.280420 0.219635 0.840361 O\n0.261926 0.461241 0.846015 O\n0.241176 0.142080 0.188146 O\n0.240148 0.172330 0.402786 O\n0.962203 0.278787 0.578005 O\n0.972784 0.035891 0.606054 O\n0.995917 0.331025 0.248420 O\n0.000806 0.310792 0.030603 O\n0.281649 0.739213 0.146271 O\n0.263367 0.520097 0.077165 O\n0.244746 0.823783 0.758281 O\n0.224370 0.807866 0.540486 O\n0.461369 0.706569 0.361120 O\n0.470419 0.942542 0.353490 O\n0.515509 0.642932 0.704451 O\n0.488430 0.695805 0.920718 O\n0.783115 0.276734 0.795766 O\n0.739301 0.483169 0.885634 O\n0.742265 0.127917 0.199614 O\n0.716324 0.172765 0.412890 O\n0.451073 0.233837 0.631780 O\n0.472565 0.013617 0.577110 O\n0.505025 0.350934 0.238913 O\n0.503803 0.307940 0.026677 O\n0.764349 0.779762 0.093272 O\n0.766726 0.543586 0.130269 O\n0.745623 0.840351 0.769488 O\n0.741719 0.806855 0.551018 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 2.972681118847694,
"density_atomic": 0.08059225013930675,
"volume": 794.1210214303928,
"volume_molar": 7.472357143013753,
"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -435.61758996,
"energy_per_atom": -6.806524843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.53758996,
"band_gap": 1.2074,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9996958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.499000Z",
"spacegroup": 1
},
{
"id": "mp-675297",
"created_at": "2022-09-04T14:41:01.967866Z",
"structure_string": "Mn16 P16 O52\n1.0\n6.722409 0.000000 0.000000\n-1.227927 7.375507 0.000000\n-2.777219 -1.558206 20.476651\nMn P O\n16 16 52\ndirect\n0.377822 0.638840 0.454260 Mn\n0.231547 0.750390 0.701966 Mn\n0.120251 0.875710 0.955689 Mn\n0.879749 0.124290 0.044311 Mn\n0.001664 0.013704 0.204243 Mn\n0.768453 0.249610 0.298034 Mn\n0.622178 0.361160 0.545740 Mn\n0.857549 0.126721 0.451594 Mn\n0.517213 0.498344 0.798033 Mn\n0.752862 0.263390 0.704521 Mn\n0.612507 0.383440 0.951035 Mn\n0.387493 0.616560 0.048965 Mn\n0.482787 0.501656 0.201967 Mn\n0.247138 0.736610 0.295479 Mn\n0.142451 0.873279 0.548406 Mn\n0.998336 0.986296 0.795757 Mn\n0.394786 0.188320 0.067072 P\n0.288212 0.288988 0.332920 P\n0.144361 0.439364 0.568407 P\n0.855639 0.560636 0.431593 P\n0.037895 0.536826 0.833000 P\n0.711788 0.711012 0.667080 P\n0.910530 0.663132 0.084602 P\n0.605214 0.811680 0.932928 P\n0.769219 0.814381 0.318519 P\n0.479438 0.934952 0.181017 P\n0.662278 0.913639 0.583058 P\n0.337722 0.086361 0.416942 P\n0.520562 0.065048 0.818983 P\n0.230781 0.185619 0.681481 P\n0.089470 0.336868 0.915398 P\n0.962105 0.463174 0.167000 P\n0.571723 0.190088 0.026678 O\n0.280735 0.480938 0.363660 O\n0.463361 0.298840 0.290683 O\n0.566127 0.941531 0.877254 O\n0.062158 0.655589 0.468839 O\n0.138195 0.624464 0.603344 O\n0.323445 0.439997 0.529171 O\n0.433873 0.058469 0.122746 O\n0.188559 0.100924 0.027430 O\n0.969291 0.271732 0.135060 O\n0.081728 0.210176 0.290097 O\n0.187148 0.311857 0.624801 O\n0.676555 0.560003 0.470829 O\n0.861805 0.375536 0.396656 O\n0.937842 0.344411 0.531161 O\n0.918272 0.789824 0.709903 O\n0.212895 0.550220 0.790450 O\n0.030709 0.728268 0.864940 O\n0.811441 0.899076 0.972570 O\n0.905374 0.854911 0.115641 O\n0.086918 0.671342 0.043117 O\n0.685231 0.032586 0.217965 O\n0.763249 0.000177 0.352999 O\n0.947655 0.814370 0.279016 O\n0.544237 0.164518 0.459851 O\n0.536639 0.701160 0.709317 O\n0.719265 0.519062 0.636340 O\n0.655062 0.105655 0.613847 O\n0.837530 0.923189 0.540850 O\n0.830846 0.462043 0.789750 O\n0.428277 0.809912 0.973322 O\n0.613637 0.627644 0.898255 O\n0.704610 0.578367 0.043626 O\n0.812852 0.688143 0.375199 O\n0.300954 0.936570 0.220425 O\n0.485866 0.749153 0.147408 O\n0.562654 0.719522 0.281477 O\n0.344938 0.894345 0.386153 O\n0.162470 0.076811 0.459150 O\n0.455763 0.835482 0.540149 O\n0.437346 0.280478 0.718523 O\n0.514134 0.250847 0.852592 O\n0.699046 0.063430 0.779575 O\n0.295390 0.421633 0.956374 O\n0.386363 0.372356 0.101745 O\n0.169154 0.537957 0.210250 O\n0.052345 0.185630 0.720984 O\n0.236751 0.999823 0.647001 O\n0.314769 0.967414 0.782035 O\n0.913082 0.328658 0.956883 O\n0.094626 0.145089 0.884359 O\n0.787105 0.449780 0.209550 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.6090146787399733,
"density_atomic": 0.08273771949520096,
"volume": 1015.256409198857,
"volume_molar": 7.278591671056757,
"formula_full": "Mn16 P16 O52",
"formula_reduced": "Mn4P4O13",
"formula_anonymous": "A4B4C13",
"energy": -699.53485378,
"energy_per_atom": -8.327795878333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -637.12285378,
"band_gap": 3.6706,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9996708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.955000Z",
"spacegroup": 2
},
{
"id": "mp-1225378",
"created_at": "2022-09-04T14:46:27.256222Z",
"structure_string": "Fe14 Co4 O24\n1.0\n4.258761 4.262449 0.000000\n-4.258761 4.262449 0.000000\n0.000000 4.100478 12.832242\nFe Co O\n14 4 24\ndirect\n0.288580 0.040304 0.416817 Fe\n0.959696 0.711420 0.083183 Fe\n0.626301 0.373699 0.750000 Fe\n0.040304 0.288580 0.916817 Fe\n0.711420 0.959696 0.583183 Fe\n0.373699 0.626301 0.250000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.670409 0.165547 0.171651 Fe\n0.329591 0.834453 0.828349 Fe\n0.165547 0.670409 0.671651 Fe\n0.834453 0.329591 0.328349 Fe\n0.500000 0.000000 0.000000 Fe\n0.165100 0.169548 0.666416 Co\n0.834900 0.830452 0.333584 Co\n0.169548 0.165100 0.166416 Co\n0.830452 0.834900 0.833584 Co\n0.084227 0.590248 0.831837 O\n0.751837 0.269391 0.496575 O\n0.424006 0.928528 0.160141 O\n0.409752 0.915773 0.668163 O\n0.071472 0.575994 0.339859 O\n0.730609 0.248163 0.003425 O\n0.928393 0.913847 0.668420 O\n0.589405 0.574625 0.340115 O\n0.269794 0.250558 0.001072 O\n0.086153 0.071607 0.831580 O\n0.749442 0.730206 0.498928 O\n0.425375 0.410595 0.159885 O\n0.248163 0.730609 0.503425 O\n0.915773 0.409752 0.168163 O\n0.575994 0.071472 0.839859 O\n0.928528 0.424006 0.660141 O\n0.590248 0.084227 0.331837 O\n0.269391 0.751837 0.996575 O\n0.410595 0.425375 0.659885 O\n0.071607 0.086153 0.331580 O\n0.730206 0.749442 0.998928 O\n0.250558 0.269794 0.501072 O\n0.913847 0.928393 0.168420 O\n0.574625 0.589405 0.840115 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.995537118194074,
"density_atomic": 0.09015177654691901,
"volume": 465.8810021136003,
"volume_molar": 6.680002314614187,
"formula_full": "Fe14 Co4 O24",
"formula_reduced": "Fe7(CoO6)2",
"formula_anonymous": "A2B7C12",
"energy": -327.55457954,
"energy_per_atom": -7.798918560476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.93057954,
"band_gap": 0.0929000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9996524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.447000Z",
"spacegroup": 15
},
{
"id": "mp-698854",
"created_at": "2022-09-04T14:44:30.462365Z",
"structure_string": "Ba20 Sr4 Nd8 Fe16 O60\n1.0\n5.939828 10.311360 0.000000\n-5.939828 10.311360 0.000000\n0.000000 0.064077 14.248467\nBa Sr Nd Fe O\n20 4 8 16 60\ndirect\n0.001376 0.000692 0.503207 Ba\n0.001181 0.998900 0.253346 Ba\n0.172814 0.175370 0.918548 Ba\n0.175370 0.172814 0.418548 Ba\n0.000692 0.001376 0.003207 Ba\n0.174962 0.651470 0.919120 Ba\n0.176241 0.651689 0.415272 Ba\n0.333516 0.335013 0.259783 Ba\n0.335013 0.333516 0.759783 Ba\n0.651689 0.176241 0.915272 Ba\n0.651470 0.174962 0.419120 Ba\n0.348685 0.825479 0.668205 Ba\n0.348756 0.822869 0.167808 Ba\n0.822869 0.348756 0.667808 Ba\n0.825479 0.348685 0.168205 Ba\n0.998900 0.001181 0.753346 Ba\n0.664647 0.669073 0.508897 Ba\n0.669073 0.664647 0.008897 Ba\n0.822926 0.828643 0.665610 Ba\n0.828643 0.822926 0.165610 Ba\n0.043997 0.476945 0.081566 Sr\n0.476945 0.043997 0.581566 Sr\n0.520456 0.522731 0.832198 Sr\n0.522731 0.520456 0.332198 Sr\n0.042654 0.478543 0.581239 Nd\n0.478543 0.042654 0.081239 Nd\n0.477267 0.479044 0.582697 Nd\n0.479044 0.477267 0.082697 Nd\n0.521190 0.956949 0.830333 Nd\n0.522236 0.956202 0.333464 Nd\n0.956202 0.522236 0.833464 Nd\n0.956949 0.521190 0.330333 Nd\n0.179893 0.181023 0.671530 Fe\n0.181023 0.179893 0.171530 Fe\n0.332145 0.332338 0.986943 Fe\n0.332338 0.332145 0.486943 Fe\n0.178201 0.639441 0.168520 Fe\n0.175681 0.642680 0.668019 Fe\n0.639441 0.178201 0.668520 Fe\n0.642680 0.175681 0.168019 Fe\n0.360244 0.819950 0.921154 Fe\n0.360052 0.818483 0.418556 Fe\n0.666907 0.665235 0.736093 Fe\n0.665235 0.666907 0.236093 Fe\n0.819950 0.360244 0.421154 Fe\n0.818483 0.360052 0.918556 Fe\n0.819376 0.822595 0.917652 Fe\n0.822595 0.819376 0.417652 Fe\n0.097713 0.096688 0.621074 O\n0.096688 0.097713 0.121074 O\n0.062753 0.335108 0.736872 O\n0.068488 0.327706 0.242617 O\n0.335108 0.062753 0.236872 O\n0.327706 0.068488 0.742617 O\n0.061011 0.603439 0.734817 O\n0.064962 0.606346 0.242198 O\n0.241175 0.256793 0.579424 O\n0.256793 0.241175 0.079424 O\n0.170122 0.413750 0.910827 O\n0.163449 0.417377 0.416517 O\n0.089995 0.811120 0.621575 O\n0.091941 0.806915 0.118138 O\n0.417377 0.163449 0.916517 O\n0.255359 0.498843 0.079297 O\n0.243658 0.504259 0.577781 O\n0.413750 0.170122 0.410827 O\n0.415955 0.414114 0.918942 O\n0.414114 0.415955 0.418942 O\n0.504259 0.243658 0.077781 O\n0.498843 0.255359 0.579297 O\n0.330670 0.602476 0.729075 O\n0.330367 0.604330 0.231606 O\n0.193866 0.901642 0.869877 O\n0.193247 0.899917 0.369426 O\n0.603439 0.061011 0.234817 O\n0.606346 0.064962 0.742198 O\n0.393562 0.672027 0.993039 O\n0.394959 0.669741 0.491971 O\n0.602476 0.330670 0.229075 O\n0.604330 0.330367 0.731606 O\n0.397487 0.935389 0.987152 O\n0.397513 0.933963 0.479440 O\n0.806915 0.091941 0.618138 O\n0.811120 0.089995 0.121575 O\n0.669741 0.394959 0.991971 O\n0.672027 0.393562 0.493039 O\n0.497642 0.757797 0.829472 O\n0.501650 0.754304 0.327447 O\n0.584622 0.585309 0.161388 O\n0.585309 0.584622 0.661388 O\n0.582408 0.835729 0.165358 O\n0.585479 0.830498 0.668170 O\n0.899917 0.193247 0.869426 O\n0.901642 0.193866 0.369877 O\n0.754304 0.501650 0.827447 O\n0.757797 0.497642 0.329472 O\n0.830498 0.585479 0.168170 O\n0.835729 0.582408 0.665358 O\n0.750938 0.752892 0.826625 O\n0.752892 0.750938 0.326625 O\n0.933963 0.397513 0.979440 O\n0.935389 0.397487 0.487152 O\n0.664198 0.935248 0.983928 O\n0.668514 0.934449 0.478678 O\n0.934449 0.668514 0.978678 O\n0.935248 0.664198 0.483928 O\n0.903635 0.907730 0.872011 O\n0.907730 0.903635 0.372011 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nd-O-Sr",
"density": 5.807737402611816,
"density_atomic": 0.06187793330682308,
"volume": 1745.371802650222,
"volume_molar": 9.732291364902387,
"formula_full": "Ba20 Sr4 Nd8 Fe16 O60",
"formula_reduced": "Ba5SrNd2Fe4O15",
"formula_anonymous": "AB2C4D5E15",
"energy": -808.05626035,
"energy_per_atom": -7.482002410648148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.74026035,
"band_gap": 2.4045,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9996422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.875000Z",
"spacegroup": 9
},
{
"id": "mp-777352",
"created_at": "2022-09-04T14:41:52.111365Z",
"structure_string": "Li16 Mn16 F48\n1.0\n5.739886 0.000000 0.000000\n0.000000 9.314545 0.000000\n0.000000 0.000000 19.716800\nLi Mn F\n16 16 48\ndirect\n0.331329 0.666773 0.031130 Li\n0.831329 0.833227 0.031130 Li\n0.544702 0.664826 0.226884 Li\n0.044702 0.835174 0.226884 Li\n0.544702 0.164826 0.273116 Li\n0.044702 0.335174 0.273116 Li\n0.331329 0.166773 0.468870 Li\n0.831329 0.333227 0.468870 Li\n0.168671 0.666773 0.531130 Li\n0.668671 0.833227 0.531130 Li\n0.955298 0.664826 0.726884 Li\n0.455298 0.835174 0.726884 Li\n0.955298 0.164826 0.773116 Li\n0.455298 0.335174 0.773116 Li\n0.168671 0.166773 0.968870 Li\n0.668671 0.333227 0.968870 Li\n0.337867 0.962617 0.120504 Mn\n0.837867 0.537383 0.120504 Mn\n0.342518 0.344577 0.121774 Mn\n0.842518 0.155423 0.121774 Mn\n0.842518 0.655423 0.378226 Mn\n0.342518 0.844577 0.378226 Mn\n0.837867 0.037383 0.379496 Mn\n0.337867 0.462617 0.379496 Mn\n0.662133 0.537383 0.620504 Mn\n0.162133 0.962617 0.620504 Mn\n0.657482 0.155423 0.621774 Mn\n0.157482 0.344577 0.621774 Mn\n0.657482 0.655423 0.878226 Mn\n0.157482 0.844577 0.878226 Mn\n0.662133 0.037383 0.879496 Mn\n0.162133 0.462617 0.879496 Mn\n0.655338 0.665877 0.051568 F\n0.155338 0.834123 0.051568 F\n0.181054 0.164727 0.067957 F\n0.681054 0.335273 0.067957 F\n0.164534 0.513771 0.072343 F\n0.664534 0.986229 0.072343 F\n0.509992 0.159090 0.175024 F\n0.009992 0.340910 0.175024 F\n0.032455 0.014684 0.180409 F\n0.532455 0.485316 0.180409 F\n0.352964 0.805949 0.194084 F\n0.852964 0.694051 0.194084 F\n0.852964 0.194051 0.305916 F\n0.352964 0.305949 0.305916 F\n0.032455 0.514684 0.319591 F\n0.532455 0.985316 0.319591 F\n0.509992 0.659090 0.324976 F\n0.009992 0.840910 0.324976 F\n0.164534 0.013771 0.427657 F\n0.664534 0.486229 0.427657 F\n0.181054 0.664727 0.432043 F\n0.681054 0.835273 0.432043 F\n0.655338 0.165877 0.448432 F\n0.155338 0.334123 0.448432 F\n0.844662 0.665877 0.551568 F\n0.344662 0.834123 0.551568 F\n0.318946 0.164727 0.567957 F\n0.818946 0.335273 0.567957 F\n0.335466 0.513771 0.572343 F\n0.835466 0.986229 0.572343 F\n0.990008 0.159090 0.675024 F\n0.490008 0.340910 0.675024 F\n0.467545 0.014684 0.680409 F\n0.967545 0.485316 0.680409 F\n0.647036 0.694051 0.694084 F\n0.147036 0.805949 0.694084 F\n0.647036 0.194051 0.805916 F\n0.147036 0.305949 0.805916 F\n0.467545 0.514684 0.819591 F\n0.967545 0.985316 0.819591 F\n0.990008 0.659090 0.824976 F\n0.490008 0.840910 0.824976 F\n0.335466 0.013771 0.927657 F\n0.835466 0.486229 0.927657 F\n0.318946 0.664727 0.932043 F\n0.818946 0.835273 0.932043 F\n0.844662 0.165877 0.948432 F\n0.344662 0.334123 0.948432 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.996094749771859,
"density_atomic": 0.07589071485819585,
"volume": 1054.1474032690624,
"volume_molar": 7.935280055343473,
"formula_full": "Li16 Mn16 F48",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -509.58625724,
"energy_per_atom": -6.3698282155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.72225724,
"band_gap": 3.7601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.99964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.760000Z",
"spacegroup": 61
},
{
"id": "mp-1182519",
"created_at": "2022-09-04T14:44:55.934337Z",
"structure_string": "Mn8 Fe8 H32 N8 F48\n1.0\n10.816989 0.000000 0.000000\n0.000000 7.989244 0.000000\n0.000000 0.000000 13.094788\nMn Fe H N F\n8 8 32 8 48\ndirect\n0.321830 0.750216 0.603179 Mn\n0.678170 0.249784 0.603179 Mn\n0.678170 0.250216 0.103179 Mn\n0.321830 0.749784 0.103179 Mn\n0.821029 0.745787 0.887103 Mn\n0.178971 0.254213 0.887103 Mn\n0.178971 0.245787 0.387103 Mn\n0.821029 0.754213 0.387103 Mn\n0.324450 0.250029 0.604202 Fe\n0.675550 0.749971 0.604202 Fe\n0.675550 0.750029 0.104202 Fe\n0.324450 0.249971 0.104202 Fe\n0.822446 0.248898 0.885753 Fe\n0.177554 0.751102 0.885753 Fe\n0.177554 0.748898 0.385753 Fe\n0.822446 0.251102 0.385753 Fe\n0.558728 0.428859 0.886710 H\n0.441271 0.571141 0.886710 H\n0.441271 0.928859 0.386710 H\n0.558728 0.071141 0.386710 H\n0.550223 0.578247 0.795143 H\n0.449777 0.421753 0.795143 H\n0.449777 0.078247 0.295143 H\n0.550223 0.921753 0.295143 H\n0.542574 0.410839 0.376017 H\n0.457426 0.589161 0.376017 H\n0.457426 0.910839 0.876017 H\n0.542574 0.089161 0.876017 H\n0.434004 0.444058 0.284820 H\n0.565996 0.555942 0.284820 H\n0.565996 0.944058 0.784820 H\n0.434004 0.055942 0.784820 H\n0.058458 0.428187 0.585716 H\n0.941542 0.571813 0.585716 H\n0.941542 0.928187 0.085716 H\n0.058458 0.071813 0.085716 H\n0.948169 0.422244 0.675911 H\n0.051831 0.577756 0.675911 H\n0.051831 0.922244 0.175911 H\n0.948169 0.077756 0.175911 H\n0.053820 0.422632 0.122004 H\n0.946180 0.577368 0.122004 H\n0.946180 0.922632 0.622004 H\n0.053820 0.077368 0.622004 H\n0.942974 0.428778 0.213489 H\n0.057026 0.571222 0.213489 H\n0.057026 0.928778 0.713489 H\n0.942974 0.071222 0.713489 H\n0.500000 0.500000 0.841701 N\n0.500000 0.000000 0.341701 N\n0.500000 0.500000 0.330174 N\n0.500000 0.000000 0.830174 N\n0.000000 0.500000 0.630148 N\n0.000000 0.000000 0.130148 N\n0.000000 0.500000 0.167913 N\n0.000000 0.000000 0.667913 N\n0.493250 0.283496 0.655648 F\n0.506750 0.716504 0.655648 F\n0.506750 0.783496 0.155648 F\n0.493250 0.216504 0.155648 F\n0.360523 0.227720 0.959157 F\n0.639477 0.772280 0.959157 F\n0.639477 0.727720 0.459157 F\n0.360523 0.272280 0.459157 F\n0.858769 0.272596 0.030773 F\n0.141231 0.727404 0.030773 F\n0.141231 0.772596 0.530773 F\n0.858769 0.227404 0.530773 F\n0.771024 0.210300 0.744446 F\n0.228976 0.789700 0.744446 F\n0.228976 0.710300 0.244446 F\n0.771024 0.289700 0.244446 F\n0.290945 0.488443 0.617996 F\n0.709055 0.511557 0.617996 F\n0.709055 0.988443 0.117996 F\n0.290945 0.011557 0.117996 F\n0.792558 0.486380 0.867565 F\n0.207442 0.513620 0.867565 F\n0.207442 0.986380 0.367565 F\n0.792558 0.013620 0.367565 F\n0.992518 0.278860 0.837956 F\n0.007482 0.721140 0.837956 F\n0.007482 0.778860 0.337956 F\n0.992518 0.221140 0.337956 F\n0.354838 0.767108 0.935638 F\n0.645162 0.232892 0.935638 F\n0.645162 0.267108 0.435638 F\n0.354838 0.732892 0.435638 F\n0.851662 0.721583 0.054159 F\n0.148338 0.278417 0.054159 F\n0.148338 0.221583 0.554159 F\n0.851662 0.778417 0.554159 F\n0.729724 0.783642 0.745156 F\n0.270276 0.216358 0.745156 F\n0.270276 0.283642 0.245156 F\n0.729724 0.716358 0.245156 F\n0.354216 0.010965 0.596389 F\n0.645784 0.989035 0.596389 F\n0.645784 0.510965 0.096389 F\n0.354216 0.489035 0.096389 F\n0.849556 0.008749 0.895601 F\n0.150444 0.991251 0.895601 F\n0.150444 0.508749 0.395601 F\n0.849556 0.491251 0.395601 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"H",
"N",
"F"
],
"chemical_system": "F-Fe-H-Mn-N",
"density": 2.850352355729367,
"density_atomic": 0.09190154113547983,
"volume": 1131.645875738741,
"volume_molar": 6.5528180328578545,
"formula_full": "Mn8 Fe8 H32 N8 F48",
"formula_reduced": "MnFeH4NF6",
"formula_anonymous": "ABCD4E6",
"energy": -615.52544902,
"energy_per_atom": -5.918513932884616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.06944902,
"band_gap": 2.147,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9995929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.959000Z",
"spacegroup": 30
}
]
}