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=-is_gap_direct&page=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11",
"results": [
{
"id": "mp-707284",
"created_at": "2022-09-04T14:42:49.764596Z",
"structure_string": "H48 Pd2 C16 N4 Cl8\n1.0\n8.980622 0.000000 0.000000\n0.000000 8.980622 0.000000\n0.000000 0.000000 11.593539\nH Pd C N Cl\n48 2 16 4 8\ndirect\n0.024584 0.662183 0.118981 H\n0.975416 0.337817 0.118981 H\n0.475416 0.162183 0.618981 H\n0.524584 0.837817 0.618981 H\n0.975416 0.337817 0.881019 H\n0.024584 0.662183 0.881019 H\n0.524584 0.837817 0.381019 H\n0.475416 0.162183 0.381019 H\n0.662183 0.024584 0.118981 H\n0.337817 0.975416 0.118981 H\n0.162183 0.475416 0.618981 H\n0.837817 0.524584 0.618981 H\n0.337817 0.975416 0.881019 H\n0.662183 0.024584 0.881019 H\n0.837817 0.524584 0.381019 H\n0.162183 0.475416 0.381019 H\n0.844486 0.571610 0.124347 H\n0.155514 0.428390 0.124347 H\n0.655514 0.071610 0.624347 H\n0.344486 0.928390 0.624347 H\n0.155514 0.428390 0.875653 H\n0.844486 0.571610 0.875653 H\n0.344486 0.928390 0.375653 H\n0.655514 0.071610 0.375653 H\n0.571610 0.844486 0.124347 H\n0.428390 0.155514 0.124347 H\n0.071610 0.655514 0.624347 H\n0.928390 0.344486 0.624347 H\n0.428390 0.155514 0.875653 H\n0.571610 0.844486 0.875653 H\n0.928390 0.344486 0.375653 H\n0.071610 0.655514 0.375653 H\n0.895055 0.709904 0.230584 H\n0.104945 0.290096 0.230584 H\n0.604945 0.209904 0.730584 H\n0.395055 0.790096 0.730584 H\n0.104945 0.290096 0.769416 H\n0.895055 0.709904 0.769416 H\n0.395055 0.790096 0.269416 H\n0.604945 0.209904 0.269416 H\n0.709904 0.895055 0.230584 H\n0.290096 0.104945 0.230584 H\n0.209904 0.604945 0.730584 H\n0.790096 0.395055 0.730584 H\n0.290096 0.104945 0.769416 H\n0.709904 0.895055 0.769416 H\n0.790096 0.395055 0.269416 H\n0.209904 0.604945 0.269416 H\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.935531 0.619996 0.175018 C\n0.064469 0.380004 0.175018 C\n0.564469 0.119996 0.675018 C\n0.435531 0.880004 0.675018 C\n0.064469 0.380004 0.824982 C\n0.935531 0.619996 0.824982 C\n0.435531 0.880004 0.324982 C\n0.564469 0.119996 0.324982 C\n0.619996 0.935531 0.175018 C\n0.380004 0.064469 0.175018 C\n0.119996 0.564469 0.675018 C\n0.880004 0.435531 0.675018 C\n0.380004 0.064469 0.824982 C\n0.619996 0.935531 0.824982 C\n0.880004 0.435531 0.324982 C\n0.119996 0.564469 0.324982 C\n0.000000 0.500000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.500000 0.500000 0.799543 Cl\n0.000000 0.000000 0.299543 Cl\n0.500000 0.500000 0.200457 Cl\n0.000000 0.000000 0.700457 Cl\n0.315615 0.684385 0.000000 Cl\n0.684385 0.315615 0.000000 Cl\n0.184385 0.184385 0.500000 Cl\n0.815615 0.815615 0.500000 Cl\n",
"nsites": 78,
"nelements": 5,
"elements": [
"H",
"Pd",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd",
"density": 1.4083708832294868,
"density_atomic": 0.08341914635283763,
"volume": 935.0371396763485,
"volume_molar": 7.21913496276763,
"formula_full": "H48 Pd2 C16 N4 Cl8",
"formula_reduced": "H24PdC8(NCl2)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -395.37165998,
"energy_per_atom": -5.0688674356410255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.01565998,
"band_gap": 1.8282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.548000Z",
"spacegroup": 136
},
{
"id": "mp-1215531",
"created_at": "2022-09-04T14:42:49.816778Z",
"structure_string": "Zn3 Cd1 Se4\n1.0\n-2.927105 -2.927105 0.000000\n-2.929935 2.929935 -5.863670\n2.929935 -2.929935 -5.863670\nZn Cd Se\n3 1 4\ndirect\n0.000000 0.999816 0.999816 Zn\n0.500000 0.999092 0.500652 Zn\n0.500000 0.500652 0.999092 Zn\n0.000000 0.501139 0.501139 Cd\n0.500000 0.363241 0.363241 Se\n0.000000 0.369821 0.891467 Se\n0.000000 0.891467 0.369821 Se\n0.500000 0.874771 0.874771 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Cd",
"Se"
],
"chemical_system": "Cd-Se-Zn",
"density": 5.155139727468973,
"density_atomic": 0.03977078723287568,
"volume": 201.15266899688044,
"volume_molar": 15.142121086861275,
"formula_full": "Zn3 Cd1 Se4",
"formula_reduced": "Zn3CdSe4",
"formula_anonymous": "AB3C4",
"energy": -25.96376687,
"energy_per_atom": -3.24547085875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.07576687,
"band_gap": 0.8553,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.959000Z",
"spacegroup": 38
},
{
"id": "mp-1197746",
"created_at": "2022-09-04T14:42:49.927509Z",
"structure_string": "Na4 Si32 H28 O80\n1.0\n7.452846 0.002288 -0.002917\n-0.029481 15.068887 -0.030582\n-0.019285 -0.098678 49.254960\nNa Si H O\n4 32 28 80\ndirect\n0.017396 0.052852 0.262179 Na\n0.518727 0.155955 0.279850 Na\n0.009043 0.598253 0.158955 Na\n0.504212 0.705825 0.186847 Na\n0.521209 0.259185 0.372642 Si\n0.530277 0.462493 0.365000 Si\n0.246291 0.018040 0.329647 Si\n0.234048 0.221995 0.327104 Si\n0.823230 0.010671 0.324399 Si\n0.806924 0.216889 0.326913 Si\n0.319060 0.359159 0.278608 Si\n0.731281 0.353979 0.278530 Si\n0.213619 0.403442 0.163914 Si\n0.800305 0.395655 0.163941 Si\n0.286628 0.037363 0.121893 Si\n0.301246 0.242685 0.125466 Si\n0.710923 0.030853 0.122848 Si\n0.720949 0.237909 0.124727 Si\n0.013038 0.282444 0.079138 Si\n0.003459 0.487402 0.070010 Si\n0.514118 0.760744 0.367330 Si\n0.536147 0.965657 0.370864 Si\n0.237086 0.513736 0.320536 Si\n0.227992 0.720646 0.320621 Si\n0.819369 0.509207 0.319722 Si\n0.804253 0.715151 0.322267 Si\n0.319550 0.879260 0.282074 Si\n0.732052 0.866108 0.278208 Si\n0.211678 0.884675 0.165393 Si\n0.800085 0.871975 0.163421 Si\n0.289278 0.535774 0.114319 Si\n0.307239 0.741058 0.120076 Si\n0.714852 0.528785 0.114010 Si\n0.731758 0.733193 0.115729 Si\n0.022886 0.783496 0.073338 Si\n0.998021 0.988259 0.076973 Si\n0.240786 0.087433 0.190290 H\n0.848713 0.952235 0.225844 H\n0.290379 0.995705 0.203797 H\n0.985150 0.017395 0.211058 H\n0.230332 0.212640 0.250104 H\n0.775520 0.116916 0.236119 H\n0.272266 0.120392 0.234851 H\n0.811333 0.213986 0.250105 H\n0.525142 0.431340 0.187302 H\n0.033825 0.331628 0.254863 H\n0.001187 0.156062 0.051720 H\n0.021434 0.022232 0.032577 H\n0.533224 0.142456 0.400967 H\n0.626664 0.997443 0.413970 H\n0.286614 0.549017 0.192209 H\n0.826859 0.642881 0.203273 H\n0.184359 0.634697 0.205695 H\n0.732484 0.551889 0.193575 H\n0.955408 0.736326 0.236623 H\n0.636003 0.778759 0.231090 H\n0.002443 0.771502 0.208567 H\n0.514453 0.718068 0.248671 H\n0.497412 0.879417 0.188388 H\n0.043057 0.881985 0.257093 H\n0.033390 0.663844 0.044354 H\n0.047676 0.513954 0.024935 H\n0.507346 0.636902 0.393541 H\n0.578396 0.503329 0.408353 H\n0.571798 0.025827 0.398428 O\n0.516195 0.207304 0.401276 O\n0.530752 0.365204 0.378909 O\n0.336763 0.242627 0.355272 O\n0.698650 0.230011 0.355113 O\n0.352286 0.484609 0.347363 O\n0.704867 0.475217 0.345893 O\n0.032088 0.003513 0.333978 O\n0.019764 0.234334 0.331676 O\n0.280424 0.118696 0.318028 O\n0.775133 0.113616 0.316615 O\n0.311391 0.281729 0.302741 O\n0.722223 0.278647 0.303557 O\n0.285805 0.454607 0.293992 O\n0.778786 0.449606 0.293004 O\n0.524594 0.356514 0.267452 O\n0.186840 0.331893 0.254444 O\n0.864080 0.321631 0.255334 O\n0.228941 0.054616 0.207192 O\n0.262576 0.149169 0.253072 O\n0.867564 0.014339 0.220145 O\n0.772101 0.150635 0.253296 O\n0.345864 0.443372 0.186056 O\n0.671765 0.429141 0.187918 O\n0.005975 0.405535 0.174733 O\n0.257637 0.303283 0.152028 O\n0.204955 0.470203 0.136635 O\n0.769837 0.294850 0.151931 O\n0.785187 0.462699 0.137176 O\n0.256893 0.138565 0.133041 O\n0.757809 0.132941 0.131189 O\n0.498068 0.019469 0.115846 O\n0.510995 0.252036 0.117017 O\n0.187291 0.272245 0.098972 O\n0.835637 0.268971 0.098283 O\n0.179235 0.525997 0.086013 O\n0.817588 0.512378 0.085445 O\n0.017411 0.381968 0.065934 O\n0.978463 0.049183 0.049268 O\n0.017541 0.221108 0.052346 O\n0.536767 0.530044 0.391597 O\n0.492880 0.702201 0.394408 O\n0.523305 0.862671 0.378942 O\n0.342522 0.754521 0.346676 O\n0.695802 0.736969 0.350148 O\n0.349872 0.005204 0.358415 O\n0.699008 0.977699 0.349192 O\n0.028177 0.500280 0.328828 O\n0.016698 0.731744 0.328112 O\n0.276065 0.617669 0.313398 O\n0.770645 0.612324 0.312997 O\n0.275178 0.780091 0.293874 O\n0.734268 0.779063 0.298083 O\n0.329781 0.950510 0.307557 O\n0.792975 0.954650 0.296588 O\n0.520995 0.879902 0.268975 O\n0.170543 0.912888 0.260679 O\n0.860283 0.857278 0.252370 O\n0.250508 0.613417 0.189684 O\n0.000481 0.716014 0.218922 O\n0.766252 0.612678 0.187877 O\n0.576515 0.720851 0.231316 O\n0.345703 0.898335 0.190727 O\n0.651630 0.847636 0.185439 O\n0.005256 0.871908 0.176629 O\n0.271899 0.794422 0.148355 O\n0.211397 0.969873 0.144850 O\n0.814274 0.792797 0.139964 O\n0.767187 0.966207 0.147635 O\n0.255389 0.637075 0.126108 O\n0.767768 0.629526 0.124422 O\n0.500878 0.520587 0.108606 O\n0.517566 0.748853 0.111760 O\n0.185173 0.777622 0.095635 O\n0.833115 0.753519 0.087321 O\n0.175571 0.019934 0.093728 O\n0.820071 0.003315 0.095259 O\n0.012877 0.887927 0.065206 O\n0.994387 0.541120 0.040864 O\n0.061178 0.727448 0.045914 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 0.6900994387302869,
"density_atomic": 0.026032193867584222,
"volume": 5531.61215426071,
"volume_molar": 23.133435432420022,
"formula_full": "Na4 Si32 H28 O80",
"formula_reduced": "NaSi8H7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1043.22652608,
"energy_per_atom": -7.244628653333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -988.26652608,
"band_gap": 4.3226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.012000Z",
"spacegroup": 1
},
{
"id": "mp-1195440",
"created_at": "2022-09-04T14:42:49.948851Z",
"structure_string": "Ga8 As8 H32 O48\n1.0\n9.018928 0.000000 0.000000\n0.000000 10.071746 0.000000\n0.000000 0.000000 10.496161\nGa As H O\n8 8 32 48\ndirect\n0.846881 0.819492 0.869556 Ga\n0.346881 0.680508 0.130444 Ga\n0.153119 0.319492 0.630444 Ga\n0.653119 0.180508 0.369556 Ga\n0.153119 0.180508 0.130444 Ga\n0.653119 0.319492 0.869556 Ga\n0.846881 0.680508 0.369556 Ga\n0.346881 0.819492 0.630444 Ga\n0.527390 0.637631 0.851884 As\n0.027390 0.862369 0.148116 As\n0.472610 0.137631 0.648116 As\n0.972610 0.362369 0.351884 As\n0.472610 0.362369 0.148116 As\n0.972610 0.137631 0.851884 As\n0.527390 0.862369 0.351884 As\n0.027390 0.637631 0.648116 As\n0.665689 0.909385 0.682146 H\n0.165689 0.590615 0.317854 H\n0.334311 0.409385 0.817854 H\n0.834311 0.090615 0.182146 H\n0.334311 0.090615 0.317854 H\n0.834311 0.409385 0.682146 H\n0.665689 0.590615 0.182146 H\n0.165689 0.909385 0.817854 H\n0.806725 0.822116 0.629127 H\n0.306725 0.677884 0.370873 H\n0.193275 0.322116 0.870873 H\n0.693275 0.177884 0.129127 H\n0.193275 0.177884 0.370873 H\n0.693275 0.322116 0.629127 H\n0.806725 0.677884 0.129127 H\n0.306725 0.822116 0.870873 H\n0.705394 0.033402 0.920767 H\n0.205394 0.466598 0.079233 H\n0.294606 0.533402 0.579233 H\n0.794606 0.966598 0.420767 H\n0.294606 0.966598 0.079233 H\n0.794606 0.533402 0.920767 H\n0.705394 0.466598 0.420767 H\n0.205394 0.033402 0.579233 H\n0.582272 0.913262 0.926288 H\n0.082272 0.586738 0.073712 H\n0.417728 0.413262 0.573712 H\n0.917728 0.086738 0.426288 H\n0.417728 0.086738 0.073712 H\n0.917728 0.413262 0.926288 H\n0.582272 0.586738 0.426288 H\n0.082272 0.913262 0.573712 H\n0.493146 0.699236 0.703343 O\n0.993146 0.800764 0.296657 O\n0.506854 0.199236 0.796657 O\n0.006854 0.300764 0.203343 O\n0.506854 0.300764 0.296657 O\n0.006854 0.199236 0.703343 O\n0.493146 0.800764 0.203343 O\n0.993146 0.699236 0.796657 O\n0.499170 0.468307 0.860108 O\n0.999170 0.031693 0.139892 O\n0.500830 0.968307 0.639892 O\n0.000830 0.531693 0.360108 O\n0.500830 0.531693 0.139892 O\n0.000830 0.968307 0.860108 O\n0.499170 0.031693 0.360108 O\n0.999170 0.468307 0.639892 O\n0.416669 0.726349 0.957022 O\n0.916669 0.773651 0.042978 O\n0.583331 0.226349 0.542978 O\n0.083331 0.273651 0.457022 O\n0.583331 0.273651 0.042978 O\n0.083331 0.226349 0.957022 O\n0.416669 0.773651 0.457022 O\n0.916669 0.726349 0.542978 O\n0.711538 0.664105 0.888122 O\n0.211538 0.835895 0.111878 O\n0.288462 0.164105 0.611878 O\n0.788462 0.335895 0.388122 O\n0.288462 0.335895 0.111878 O\n0.788462 0.164105 0.888122 O\n0.711538 0.835895 0.388122 O\n0.211538 0.664105 0.611878 O\n0.770549 0.881043 0.699852 O\n0.270549 0.618957 0.300148 O\n0.229451 0.381043 0.800148 O\n0.729451 0.118957 0.199852 O\n0.229451 0.118957 0.300148 O\n0.729451 0.381043 0.699852 O\n0.770549 0.618957 0.199852 O\n0.270549 0.881043 0.800148 O\n0.684209 0.937352 0.946526 O\n0.184209 0.562648 0.053474 O\n0.315791 0.437352 0.553474 O\n0.815791 0.062648 0.446526 O\n0.315791 0.062648 0.053474 O\n0.815791 0.437352 0.946526 O\n0.684209 0.562648 0.446526 O\n0.184209 0.937352 0.553474 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ga",
"As",
"H",
"O"
],
"chemical_system": "As-Ga-H-O",
"density": 3.40905915381425,
"density_atomic": 0.10068877675077803,
"volume": 953.4329753316642,
"volume_molar": 5.980945398617594,
"formula_full": "Ga8 As8 H32 O48",
"formula_reduced": "GaAs(H2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -560.02112972,
"energy_per_atom": -5.833553434583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.04512972,
"band_gap": 3.063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.199000Z",
"spacegroup": 61
},
{
"id": "mp-1045901",
"created_at": "2022-09-04T14:42:49.479907Z",
"structure_string": "Ba4 Mg2 Cu2 Mo4 F28\n1.0\n5.305350 0.004590 0.000542\n-2.647274 7.203968 -0.145319\n0.001839 0.076607 15.215275\nBa Mg Cu Mo F\n4 2 2 4 28\ndirect\n0.093343 0.364176 0.624010 Ba\n0.272172 0.364059 0.124102 Ba\n0.907210 0.636698 0.376622 Ba\n0.728992 0.635731 0.876380 Ba\n0.438842 0.001495 0.750096 Mg\n0.561915 0.999860 0.250443 Mg\n0.500723 0.000158 0.000240 Cu\n0.499590 0.000285 0.500497 Cu\n0.094460 0.237431 0.873589 Mo\n0.906854 0.762467 0.126866 Mo\n0.143780 0.238498 0.373686 Mo\n0.856252 0.762185 0.626995 Mo\n0.862732 0.979279 0.334194 F\n0.862602 0.291700 0.457229 F\n0.137799 0.709573 0.543383 F\n0.623782 0.489046 0.596975 F\n0.623456 0.078104 0.618799 F\n0.545998 0.923445 0.881661 F\n0.428101 0.289775 0.957305 F\n0.886471 0.021917 0.166893 F\n0.368748 0.345092 0.772198 F\n0.376900 0.511463 0.403750 F\n0.786191 0.214341 0.779806 F\n0.136671 0.511275 0.903256 F\n0.428745 0.213693 0.279926 F\n0.215372 0.786501 0.220813 F\n0.455622 0.077193 0.118848 F\n0.632523 0.653037 0.228050 F\n0.121449 0.842855 0.007298 F\n0.136765 0.021444 0.666453 F\n0.879823 0.157949 0.993210 F\n0.721802 0.842809 0.507486 F\n0.573220 0.709902 0.043124 F\n0.571102 0.786807 0.720682 F\n0.980046 0.348744 0.272344 F\n0.277584 0.157860 0.493332 F\n0.376334 0.922918 0.382113 F\n0.113797 0.977562 0.833740 F\n0.020362 0.651742 0.728153 F\n0.866607 0.489386 0.096428 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Cu",
"Mo",
"F"
],
"chemical_system": "Ba-Cu-F-Mg-Mo",
"density": 4.683141638021316,
"density_atomic": 0.06875627097770438,
"volume": 581.7651165661792,
"volume_molar": 8.758678553048348,
"formula_full": "Ba4 Mg2 Cu2 Mo4 F28",
"formula_reduced": "Ba2MgCuMo2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -243.34184851,
"energy_per_atom": -6.08354621275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.59784851,
"band_gap": 4.550199999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0011416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.491000Z",
"spacegroup": 15
},
{
"id": "mp-8666",
"created_at": "2022-09-04T14:42:50.048629Z",
"structure_string": "Cs4 Ag4 O4\n1.0\n-5.227173 5.227173 3.151015\n5.227173 -5.227173 3.151015\n5.227173 5.227173 -3.151015\nCs Ag O\n4 4 4\ndirect\n0.192686 0.500000 0.692686 Cs\n0.500000 0.192686 0.692686 Cs\n0.807314 0.500000 0.307314 Cs\n0.500000 0.807314 0.307314 Cs\n0.859351 0.140649 0.000000 Ag\n0.140649 0.859351 0.000000 Ag\n0.140649 0.140649 0.281299 Ag\n0.859351 0.859351 0.718701 Ag\n0.283010 0.000000 0.283010 O\n0.000000 0.283010 0.283010 O\n0.000000 0.716990 0.716990 O\n0.716990 0.000000 0.716990 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Ag",
"O"
],
"chemical_system": "Ag-Cs-O",
"density": 4.95238411741756,
"density_atomic": 0.03484472460287422,
"volume": 344.3849861568474,
"volume_molar": 17.28279051889322,
"formula_full": "Cs4 Ag4 O4",
"formula_reduced": "CsAgO",
"formula_anonymous": "ABC",
"energy": -46.67228305,
"energy_per_atom": -3.889356920833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.92428305,
"band_gap": 1.4719000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.317000Z",
"spacegroup": 139
},
{
"id": "mp-1032792",
"created_at": "2022-09-04T14:42:49.232568Z",
"structure_string": "Y1 Mg6 Mn1 O8\n1.0\n8.895794 0.000000 0.000000\n0.000000 4.441769 0.000000\n0.000000 0.000000 4.441769\nY Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265690 0.000000 0.500000 Mg\n0.734310 0.000000 0.500000 Mg\n0.265690 0.500000 0.000000 Mg\n0.734310 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.264208 0.000000 0.000000 O\n0.735792 0.000000 0.000000 O\n0.261635 0.500000 0.500000 O\n0.738365 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Y",
"density": 3.9517074329602364,
"density_atomic": 0.0911639906202734,
"volume": 175.5078939736745,
"volume_molar": 6.605832762503897,
"formula_full": "Y1 Mg6 Mn1 O8",
"formula_reduced": "YMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -109.89524582,
"energy_per_atom": -6.86845286375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.73124582,
"band_gap": 2.7796000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.5274682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.072000Z",
"spacegroup": 123
},
{
"id": "mp-25294",
"created_at": "2022-09-04T14:42:50.226914Z",
"structure_string": "V2 P4 O14\n1.0\n8.016177 0.000000 0.000000\n0.000000 4.871335 0.000000\n0.000000 1.935624 6.717710\nV P O\n2 4 14\ndirect\n0.001845 0.786287 0.727251 V\n0.501845 0.213713 0.272749 V\n0.233270 0.234910 0.896439 P\n0.818906 0.391979 0.491324 P\n0.733270 0.765090 0.103561 P\n0.318906 0.608021 0.508676 P\n0.828325 0.585749 0.631689 O\n0.834991 0.857235 0.913984 O\n0.083725 0.425833 0.908217 O\n0.362232 0.410893 0.729219 O\n0.176968 0.970666 0.833041 O\n0.862232 0.589107 0.270781 O\n0.949120 0.156099 0.537869 O\n0.328325 0.414251 0.368311 O\n0.676968 0.029334 0.166959 O\n0.641919 0.278028 0.485268 O\n0.334991 0.142765 0.086016 O\n0.141919 0.721972 0.514732 O\n0.583725 0.574167 0.091783 O\n0.449120 0.843901 0.462131 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.847099829574082,
"density_atomic": 0.07624185408523741,
"volume": 262.3231063824898,
"volume_molar": 7.898733356179041,
"formula_full": "V2 P4 O14",
"formula_reduced": "VP2O7",
"formula_anonymous": "AB2C7",
"energy": -161.60114018999997,
"energy_per_atom": -8.080057009499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.58314019,
"band_gap": 1.518,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.285000Z",
"spacegroup": 4
},
{
"id": "mp-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
"structure_string": "K8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.273435 0.000000\n-15.390547 0.000000 6.400160\n0.055363 0.000000 -17.304860\nK Si B P H C\n8 16 8 8 216 72\ndirect\n0.929903 0.932670 0.087488 K\n0.570097 0.432670 0.587488 K\n0.070097 0.067330 0.912512 K\n0.429903 0.567330 0.412512 K\n0.816530 0.761772 0.808910 K\n0.683470 0.261772 0.308910 K\n0.183470 0.238228 0.191090 K\n0.316530 0.738228 0.691090 K\n0.774633 0.941465 0.290238 Si\n0.725367 0.441465 0.790238 Si\n0.225367 0.058535 0.709762 Si\n0.274633 0.558535 0.209762 Si\n0.887803 0.771403 0.188236 Si\n0.612197 0.271403 0.688236 Si\n0.112197 0.228597 0.811764 Si\n0.387803 0.728597 0.311764 Si\n0.128598 0.631620 0.779170 Si\n0.371402 0.131620 0.279170 Si\n0.871402 0.368380 0.220830 Si\n0.628598 0.868380 0.720830 Si\n0.329036 0.626944 0.850716 Si\n0.170964 0.126944 0.350716 Si\n0.670964 0.373056 0.149284 Si\n0.829036 0.873056 0.649284 Si\n0.763696 0.812865 0.994804 B\n0.736304 0.312865 0.494804 B\n0.236304 0.187135 0.005196 B\n0.263696 0.687135 0.505196 B\n0.094333 0.861722 0.917192 B\n0.405667 0.361722 0.417192 B\n0.905667 0.138278 0.082808 B\n0.594333 0.638278 0.582808 B\n0.721475 0.824339 0.105561 P\n0.778525 0.324339 0.605561 P\n0.278525 0.175661 0.894439 P\n0.221475 0.675661 0.394439 P\n0.204835 0.793241 0.919261 P\n0.295165 0.293241 0.419261 P\n0.795165 0.206759 0.080739 P\n0.704835 0.706759 0.580739 P\n0.704185 0.669248 0.076969 H\n0.795815 0.169248 0.576969 H\n0.295815 0.330752 0.923031 H\n0.204185 0.830752 0.423031 H\n0.604373 0.711213 0.043214 H\n0.895627 0.211213 0.543214 H\n0.395627 0.288787 0.956786 H\n0.104373 0.788787 0.456786 H\n0.621175 0.733503 0.152462 H\n0.878825 0.233503 0.652462 H\n0.378825 0.266497 0.847538 H\n0.121175 0.766497 0.347538 H\n0.585743 0.906986 0.184836 H\n0.914257 0.406986 0.684836 H\n0.414257 0.093014 0.815164 H\n0.085743 0.593014 0.315164 H\n0.573581 0.872179 0.073966 H\n0.926419 0.372179 0.573966 H\n0.426419 0.127821 0.926034 H\n0.073581 0.627821 0.426034 H\n0.645212 0.963712 0.129752 H\n0.854788 0.463712 0.629752 H\n0.354788 0.036288 0.870248 H\n0.145212 0.536288 0.370248 H\n0.810816 0.075125 0.260200 H\n0.689184 0.575125 0.760200 H\n0.189184 0.924875 0.739800 H\n0.310816 0.424875 0.239800 H\n0.740896 0.099792 0.352052 H\n0.759104 0.599792 0.852052 H\n0.259104 0.900208 0.647948 H\n0.240896 0.400208 0.147948 H\n0.687639 0.053066 0.251004 H\n0.812361 0.553066 0.751004 H\n0.312361 0.946934 0.748996 H\n0.187639 0.446934 0.248996 H\n0.604622 0.908935 0.313108 H\n0.895378 0.408935 0.813108 H\n0.395377 0.091065 0.686892 H\n0.104622 0.591065 0.186892 H\n0.658874 0.977377 0.407661 H\n0.841126 0.477377 0.907661 H\n0.341126 0.022623 0.592339 H\n0.158874 0.522623 0.092339 H\n0.683745 0.864014 0.364551 H\n0.816255 0.364014 0.864551 H\n0.316255 0.135986 0.635449 H\n0.183745 0.635986 0.135449 H\n0.895028 0.908902 0.382598 H\n0.604972 0.408902 0.882598 H\n0.104972 0.091098 0.617402 H\n0.395028 0.591098 0.117402 H\n0.850887 0.016386 0.427030 H\n0.649113 0.516386 0.927030 H\n0.149113 0.983614 0.572970 H\n0.350887 0.483614 0.072970 H\n0.937669 0.989264 0.347699 H\n0.562331 0.489264 0.847699 H\n0.062331 0.010736 0.652301 H\n0.437669 0.510736 0.152301 H\n0.861867 0.766487 0.331647 H\n0.638133 0.266487 0.831647 H\n0.138133 0.233513 0.668353 H\n0.361867 0.733513 0.168353 H\n0.912386 0.668831 0.259886 H\n0.587614 0.168831 0.759886 H\n0.087614 0.331169 0.740114 H\n0.412386 0.831169 0.240114 H\n0.790663 0.688775 0.254658 H\n0.709337 0.188775 0.754658 H\n0.209337 0.311225 0.745342 H\n0.290663 0.811225 0.245342 H\n0.840104 0.633505 0.064926 H\n0.659896 0.133505 0.564926 H\n0.159896 0.366495 0.935074 H\n0.340104 0.866495 0.435074 H\n0.959240 0.634705 0.093108 H\n0.540760 0.134705 0.593108 H\n0.040760 0.365295 0.906892 H\n0.459240 0.865295 0.406892 H\n0.922115 0.694179 0.032874 H\n0.577885 0.194179 0.532874 H\n0.077885 0.305821 0.967126 H\n0.422115 0.805821 0.467126 H\n0.040847 0.839923 0.169361 H\n0.459153 0.339923 0.669361 H\n0.959153 0.160077 0.830639 H\n0.540847 0.660077 0.330639 H\n0.058232 0.759427 0.210145 H\n0.441768 0.259427 0.710145 H\n0.941768 0.240573 0.789855 H\n0.558232 0.740573 0.289855 H\n0.019695 0.864721 0.277246 H\n0.480305 0.364721 0.777246 H\n0.980305 0.135279 0.722754 H\n0.519695 0.635279 0.222754 H\n0.701382 0.775060 0.945622 H\n0.798618 0.275060 0.445622 H\n0.298618 0.224940 0.054378 H\n0.201382 0.724940 0.554378 H\n0.837569 0.772520 0.976917 H\n0.662431 0.272520 0.476917 H\n0.162431 0.227480 0.023083 H\n0.337569 0.727480 0.523083 H\n0.773048 0.886922 0.996418 H\n0.726952 0.386922 0.496418 H\n0.226952 0.113078 0.003582 H\n0.273048 0.613078 0.503582 H\n0.140325 0.742874 0.022881 H\n0.359675 0.242874 0.522881 H\n0.859675 0.257126 0.977119 H\n0.640325 0.757126 0.477119 H\n0.190194 0.849348 0.071797 H\n0.309806 0.349348 0.571797 H\n0.809806 0.150652 0.928203 H\n0.690194 0.650652 0.428203 H\n0.264015 0.755936 0.034919 H\n0.235985 0.255936 0.534919 H\n0.735985 0.244064 0.965081 H\n0.764015 0.744064 0.465081 H\n0.367918 0.845007 0.946939 H\n0.132082 0.345007 0.446939 H\n0.632082 0.154993 0.053061 H\n0.867918 0.654993 0.553061 H\n0.284371 0.930902 0.990429 H\n0.215629 0.430902 0.490429 H\n0.715629 0.069098 0.009571 H\n0.784371 0.569098 0.509571 H\n0.307132 0.887767 0.880822 H\n0.192868 0.387767 0.380822 H\n0.692868 0.112233 0.119178 H\n0.807132 0.612233 0.619178 H\n0.071001 0.564783 0.878116 H\n0.428999 0.064783 0.378116 H\n0.928999 0.435217 0.121884 H\n0.571001 0.935217 0.621884 H\n0.981917 0.563436 0.806236 H\n0.518083 0.063436 0.306236 H\n0.018083 0.436564 0.193764 H\n0.481917 0.936564 0.693764 H\n0.007724 0.661179 0.893288 H\n0.492276 0.161179 0.393288 H\n0.992276 0.338821 0.106712 H\n0.507724 0.838821 0.606712 H\n0.207704 0.533038 0.645357 H\n0.292296 0.033038 0.145357 H\n0.792296 0.466962 0.354643 H\n0.707704 0.966962 0.854643 H\n0.098015 0.492329 0.661286 H\n0.401985 0.992329 0.161286 H\n0.901985 0.507671 0.338714 H\n0.598015 0.007671 0.838714 H\n0.197901 0.478867 0.715760 H\n0.302099 0.978867 0.215760 H\n0.802099 0.521133 0.284240 H\n0.697901 0.021133 0.784240 H\n0.036928 0.753325 0.761322 H\n0.463072 0.253325 0.261322 H\n0.963072 0.246675 0.238678 H\n0.536928 0.746675 0.738678 H\n0.997178 0.647289 0.692458 H\n0.502822 0.147289 0.192458 H\n0.002821 0.352711 0.307542 H\n0.497179 0.852711 0.807542 H\n0.099088 0.692601 0.668027 H\n0.400912 0.192601 0.168027 H\n0.900912 0.307399 0.331973 H\n0.599088 0.807399 0.831973 H\n0.263667 0.566215 0.951985 H\n0.236333 0.066215 0.451985 H\n0.736333 0.433785 0.048015 H\n0.763667 0.933785 0.548015 H\n0.354909 0.499565 0.890294 H\n0.145091 0.999565 0.390294 H\n0.645091 0.500435 0.109706 H\n0.854909 0.000435 0.609706 H\n0.240776 0.493187 0.847788 H\n0.259224 0.993187 0.347788 H\n0.759224 0.506813 0.152212 H\n0.740776 0.006813 0.652212 H\n0.351808 0.531204 0.695556 H\n0.148192 0.031204 0.195556 H\n0.648192 0.468796 0.304444 H\n0.851808 0.968796 0.804444 H\n0.443695 0.520508 0.760138 H\n0.056305 0.020508 0.260138 H\n0.556305 0.479492 0.239862 H\n0.943695 0.979492 0.739862 H\n0.441817 0.612338 0.732681 H\n0.058183 0.112338 0.232681 H\n0.558183 0.387662 0.267319 H\n0.941817 0.887662 0.767319 H\n0.465616 0.731465 0.902597 H\n0.034384 0.231465 0.402597 H\n0.534385 0.268535 0.097403 H\n0.965615 0.768535 0.597403 H\n0.476257 0.638859 0.928254 H\n0.023743 0.138859 0.428254 H\n0.523743 0.361141 0.071746 H\n0.976257 0.861141 0.571746 H\n0.403302 0.725890 0.989574 H\n0.096698 0.225890 0.489574 H\n0.596698 0.274110 0.010426 H\n0.903302 0.774110 0.510426 H\n0.098842 0.881289 0.856056 H\n0.401158 0.381289 0.356056 H\n0.901158 0.118711 0.143944 H\n0.598842 0.618711 0.643944 H\n0.021463 0.823310 0.918150 H\n0.478537 0.323310 0.418150 H\n0.978537 0.176690 0.081850 H\n0.521463 0.676690 0.581850 H\n0.103245 0.926844 0.982383 H\n0.396755 0.426844 0.482383 H\n0.896755 0.073156 0.017617 H\n0.603245 0.573156 0.517617 H\n0.803345 0.855877 0.187129 C\n0.696655 0.355877 0.687129 C\n0.196655 0.144123 0.812871 C\n0.303345 0.644123 0.312871 C\n0.656410 0.724864 0.093465 C\n0.843590 0.224864 0.593465 C\n0.343590 0.275136 0.906535 C\n0.156410 0.775136 0.406535 C\n0.622203 0.899604 0.126702 C\n0.877797 0.399604 0.626702 C\n0.377797 0.100396 0.873298 C\n0.122203 0.600396 0.373298 C\n0.231411 0.694443 0.836855 C\n0.268589 0.194443 0.336855 C\n0.768589 0.305557 0.163145 C\n0.731411 0.805557 0.663145 C\n0.199688 0.784487 0.022079 C\n0.300312 0.284487 0.522079 C\n0.800312 0.215513 0.977921 C\n0.699688 0.715513 0.477921 C\n0.301100 0.871178 0.936244 C\n0.198900 0.371178 0.436244 C\n0.698900 0.128822 0.063756 C\n0.801100 0.628822 0.563756 C\n0.751012 0.053147 0.287194 C\n0.748988 0.553147 0.787194 C\n0.248988 0.946853 0.712806 C\n0.251012 0.446853 0.212806 C\n0.670561 0.920859 0.348659 C\n0.829439 0.420859 0.848659 C\n0.329439 0.079141 0.651341 C\n0.170561 0.579141 0.151341 C\n0.874534 0.965157 0.368150 C\n0.625466 0.465157 0.868150 C\n0.125466 0.034843 0.631850 C\n0.374534 0.534843 0.131850 C\n0.860188 0.719683 0.266201 C\n0.639812 0.219683 0.766201 C\n0.139812 0.280317 0.733799 C\n0.360188 0.780317 0.233799 C\n0.902374 0.675172 0.084795 C\n0.597626 0.175172 0.584795 C\n0.097626 0.324828 0.915205 C\n0.402374 0.824828 0.415205 C\n0.012358 0.813941 0.214159 C\n0.487642 0.313941 0.714159 C\n0.987642 0.186059 0.785841 C\n0.512358 0.686059 0.285841 C\n0.039149 0.602852 0.845360 C\n0.460851 0.102852 0.345360 C\n0.960851 0.397148 0.154640 C\n0.539149 0.897148 0.654640 C\n0.162625 0.524172 0.693072 C\n0.337375 0.024172 0.193072 C\n0.837375 0.475828 0.306928 C\n0.662625 0.975828 0.806928 C\n0.059154 0.687408 0.720367 C\n0.440846 0.187408 0.220367 C\n0.940846 0.312592 0.279633 C\n0.559154 0.812592 0.779633 C\n0.293146 0.538347 0.888330 C\n0.206854 0.038347 0.388330 C\n0.706854 0.461653 0.111670 C\n0.793146 0.961653 0.611670 C\n0.396937 0.567549 0.749210 C\n0.103063 0.067549 0.249210 C\n0.603062 0.432451 0.250790 C\n0.896938 0.932451 0.750790 C\n0.426447 0.687876 0.925133 C\n0.073553 0.187876 0.425133 C\n0.573553 0.312124 0.074867 C\n0.926447 0.812124 0.574867 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"K",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-K-P-Si",
"density": 0.9530539863069554,
"density_atomic": 0.08639753953010698,
"volume": 3796.4044090133116,
"volume_molar": 6.970268821025236,
"formula_full": "K8 Si16 B8 P8 H216 C72",
"formula_reduced": "KSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1656.61096414,
"energy_per_atom": -5.0506431833536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
"id": "mp-556075",
"created_at": "2022-09-04T14:42:50.159977Z",
"structure_string": "Sr4 Dy8 O16\n1.0\n3.434279 0.000000 0.000000\n0.000000 10.157421 0.000000\n0.000000 0.000000 12.006857\nSr Dy O\n4 8 16\ndirect\n0.750000 0.752446 0.648699 Sr\n0.250000 0.747554 0.148699 Sr\n0.750000 0.252446 0.851301 Sr\n0.250000 0.247554 0.351301 Sr\n0.250000 0.076339 0.611094 Dy\n0.750000 0.922163 0.888017 Dy\n0.250000 0.077837 0.111983 Dy\n0.750000 0.923661 0.388906 Dy\n0.250000 0.576339 0.888906 Dy\n0.250000 0.577837 0.388017 Dy\n0.750000 0.422163 0.611983 Dy\n0.750000 0.423661 0.111094 Dy\n0.250000 0.874395 0.519654 O\n0.250000 0.486271 0.216284 O\n0.250000 0.073826 0.922458 O\n0.750000 0.426174 0.422458 O\n0.750000 0.712177 0.325177 O\n0.750000 0.625605 0.019654 O\n0.250000 0.787823 0.825177 O\n0.250000 0.986271 0.283716 O\n0.250000 0.573826 0.577542 O\n0.750000 0.212177 0.174823 O\n0.750000 0.513729 0.783716 O\n0.750000 0.926174 0.077542 O\n0.750000 0.125605 0.480346 O\n0.750000 0.013729 0.716284 O\n0.250000 0.374395 0.980346 O\n0.250000 0.287823 0.674823 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Dy",
"O"
],
"chemical_system": "Dy-O-Sr",
"density": 7.5584161311014215,
"density_atomic": 0.06685127052780711,
"volume": 418.84020720822747,
"volume_molar": 9.008266727698258,
"formula_full": "Sr4 Dy8 O16",
"formula_reduced": "SrDy2O4",
"formula_anonymous": "AB2C4",
"energy": -227.45978916,
"energy_per_atom": -8.12356389857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.46778916,
"band_gap": 3.6942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.952000Z",
"spacegroup": 62
},
{
"id": "mp-1177082",
"created_at": "2022-09-04T14:42:50.281951Z",
"structure_string": "Li5 Mn1 F8\n1.0\n2.856171 -4.430829 0.000000\n2.856171 4.430829 0.000000\n0.000000 0.000000 5.821280\nLi Mn F\n5 1 8\ndirect\n0.500000 0.000000 0.235547 Li\n0.500000 0.000000 0.764453 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.764453 Li\n0.000000 0.500000 0.235547 Li\n0.500000 0.500000 0.500000 Mn\n0.726997 0.273003 0.000000 F\n0.736669 0.263331 0.500000 F\n0.273491 0.273491 0.736212 F\n0.726509 0.726509 0.736212 F\n0.273491 0.273491 0.263788 F\n0.726509 0.726509 0.263788 F\n0.263331 0.736669 0.500000 F\n0.273003 0.726997 0.000000 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.7232201894468693,
"density_atomic": 0.09501897826284345,
"volume": 147.3389869681919,
"volume_molar": 6.33782942113041,
"formula_full": "Li5 Mn1 F8",
"formula_reduced": "Li5MnF8",
"formula_anonymous": "AB5C8",
"energy": -76.41218242000001,
"energy_per_atom": -5.458013030000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.04818242,
"band_gap": 1.9837,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0004076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.882000Z",
"spacegroup": 65
},
{
"id": "mp-753856",
"created_at": "2022-09-04T14:42:52.842287Z",
"structure_string": "Hf4 Fe4 O12\n1.0\n5.427722 0.000000 0.000000\n0.000000 5.511527 0.000000\n0.000000 0.000000 7.875288\nHf Fe O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.990932 0.462914 0.750000 Fe\n0.509068 0.962914 0.750000 Fe\n0.490932 0.037086 0.250000 Fe\n0.009068 0.537086 0.250000 Fe\n0.118154 0.921904 0.250000 O\n0.170238 0.674583 0.565172 O\n0.170238 0.674583 0.934828 O\n0.329762 0.174583 0.565172 O\n0.329762 0.174583 0.934828 O\n0.381846 0.421904 0.250000 O\n0.618154 0.578096 0.750000 O\n0.670238 0.825417 0.065172 O\n0.670238 0.825417 0.434828 O\n0.829762 0.325417 0.065172 O\n0.829762 0.325417 0.434828 O\n0.881846 0.078096 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"O"
],
"chemical_system": "Fe-Hf-O",
"density": 7.960036505344464,
"density_atomic": 0.08489341725749693,
"volume": 235.5895267984845,
"volume_molar": 7.09376645981133,
"formula_full": "Hf4 Fe4 O12",
"formula_reduced": "HfFeO3",
"formula_anonymous": "ABC3",
"energy": -191.9212089,
"energy_per_atom": -9.596060445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.6532089,
"band_gap": 2.9099000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.011315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.278000Z",
"spacegroup": 62
}
]
}