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=formula_anonymous&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12182",
"results": [
{
"id": "mp-1101664",
"created_at": "2022-09-04T14:39:34.735356Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.232353 0.000000 0.000000\n-0.241321 10.408132 0.000000\n-0.012309 -4.792419 9.289598\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.954772 0.763795 0.757075 Na\n0.556018 0.761980 0.257396 Na\n0.039491 0.232763 0.737149 Na\n0.041159 0.234755 0.237724 Na\n0.250136 0.654087 0.934647 Mn\n0.250387 0.654220 0.435111 Mn\n0.733867 0.345876 0.566055 Mn\n0.737033 0.345688 0.065437 Mn\n0.747111 0.563731 0.920349 P\n0.751914 0.564053 0.420634 P\n0.240655 0.436079 0.580508 P\n0.242157 0.435776 0.079849 P\n0.254418 0.911585 0.094226 C\n0.264405 0.911837 0.594726 C\n0.752595 0.090047 0.405718 C\n0.740314 0.088713 0.905698 C\n0.769283 0.960276 0.322974 O\n0.748257 0.958609 0.823262 O\n0.248488 0.851934 0.952229 O\n0.273874 0.852279 0.452957 O\n0.263418 0.808450 0.136020 O\n0.258964 0.808603 0.636694 O\n0.941713 0.665776 0.932465 O\n0.555650 0.662413 0.939395 O\n0.945286 0.671401 0.448245 O\n0.559192 0.657211 0.424838 O\n0.745052 0.523687 0.546624 O\n0.239407 0.575719 0.723829 O\n0.749451 0.523883 0.046756 O\n0.247363 0.574984 0.223677 O\n0.746770 0.424806 0.776528 O\n0.232827 0.475325 0.953244 O\n0.764779 0.426317 0.276444 O\n0.233228 0.475255 0.453593 O\n0.430176 0.337471 0.565268 O\n0.044657 0.334562 0.567072 O\n0.433431 0.338265 0.065126 O\n0.047653 0.332624 0.064467 O\n0.746073 0.193636 0.364587 O\n0.739507 0.192252 0.864107 O\n0.740240 0.147585 0.547123 O\n0.734579 0.147658 0.047530 O\n0.251529 0.041892 0.176216 O\n0.256922 0.042140 0.676429 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5672719823711967,
"density_atomic": 0.0730181660045998,
"volume": 602.5897719374136,
"volume_molar": 8.247455516235007,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.85078764,
"energy_per_atom": -7.610245173636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.94278764,
"band_gap": 1.333,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0020953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.036000Z",
"spacegroup": 1
},
{
"id": "mp-772809",
"created_at": "2022-09-04T14:40:06.915813Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n6.582540 0.000000 0.000000\n0.000000 5.316859 0.000000\n0.000000 0.358045 10.614368\nK Sn P C O\n2 2 2 2 14\ndirect\n0.606686 0.777124 0.805633 K\n0.106686 0.222876 0.194367 K\n0.220098 0.219005 0.641571 Sn\n0.720098 0.780995 0.358429 Sn\n0.723481 0.274447 0.556470 P\n0.223481 0.725553 0.443530 P\n0.265880 0.292001 0.874213 C\n0.765880 0.707999 0.125787 C\n0.799918 0.671595 0.013423 O\n0.244839 0.063547 0.824805 O\n0.250710 0.478364 0.784716 O\n0.906660 0.210188 0.643006 O\n0.539059 0.199441 0.639023 O\n0.227913 0.865737 0.568342 O\n0.716907 0.562978 0.523658 O\n0.216907 0.437022 0.476342 O\n0.727913 0.134263 0.431658 O\n0.039059 0.800559 0.360977 O\n0.406660 0.789812 0.356994 O\n0.750710 0.521636 0.215284 O\n0.744839 0.936453 0.175195 O\n0.299918 0.328405 0.986577 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sn",
"density": 2.796321912849023,
"density_atomic": 0.05922156639728928,
"volume": 371.4862901871335,
"volume_molar": 10.168830590532385,
"formula_full": "K2 Sn2 P2 C2 O14",
"formula_reduced": "KSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -158.85137964999998,
"energy_per_atom": -7.220517256818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.23337965,
"band_gap": 2.4247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.806000Z",
"spacegroup": 4
},
{
"id": "mp-770820",
"created_at": "2022-09-04T14:40:10.998150Z",
"structure_string": "Na2 Co2 C2 S2 O14\n1.0\n6.646153 0.000000 0.000000\n0.000000 5.160444 0.000000\n0.000000 0.322298 8.939717\nNa Co C S O\n2 2 2 2 14\ndirect\n0.520520 0.765676 0.768472 Na\n0.020520 0.234324 0.231528 Na\n0.235830 0.217205 0.655533 Co\n0.735830 0.782795 0.344467 Co\n0.257091 0.275855 0.917345 C\n0.757091 0.724145 0.082655 C\n0.745719 0.276752 0.572418 S\n0.245719 0.723248 0.427582 S\n0.754257 0.691446 0.946261 O\n0.253433 0.050306 0.853246 O\n0.260535 0.462928 0.812435 O\n0.922820 0.221647 0.666950 O\n0.564683 0.196287 0.658712 O\n0.256364 0.861123 0.572126 O\n0.730897 0.563603 0.535051 O\n0.230897 0.436397 0.464949 O\n0.756364 0.138877 0.427874 O\n0.064683 0.803713 0.341288 O\n0.422820 0.778353 0.333050 O\n0.760535 0.537072 0.187565 O\n0.753433 0.949694 0.146754 O\n0.254257 0.308554 0.053739 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Na-O-S",
"density": 2.577892324715111,
"density_atomic": 0.07175323823382852,
"volume": 306.60637124566676,
"volume_molar": 8.39284875251919,
"formula_full": "Na2 Co2 C2 S2 O14",
"formula_reduced": "NaCoCSO7",
"formula_anonymous": "ABCDE7",
"energy": -152.03817909,
"energy_per_atom": -6.910826322272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.14417909,
"band_gap": 0.4798,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.273000Z",
"spacegroup": 4
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
"energy_per_atom": -7.48878239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.24642516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.527000Z",
"spacegroup": 1
},
{
"id": "mp-1176696",
"created_at": "2022-09-04T14:46:24.181641Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n16.966870 0.101907 0.045512\n0.447549 5.154946 0.005400\n0.017776 0.004785 6.437518\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.057730 0.771734 0.250575 Li\n0.442601 0.223370 0.757366 Li\n0.641224 0.246059 0.452261 Li\n0.944023 0.225911 0.750813 Li\n0.166935 0.801685 0.750031 Fe\n0.333554 0.204775 0.247808 Fe\n0.669088 0.803296 0.757467 Fe\n0.831264 0.197700 0.254078 Fe\n0.212410 0.734158 0.249708 P\n0.287699 0.271016 0.748187 P\n0.711438 0.735216 0.255899 P\n0.788253 0.276332 0.747935 P\n0.021451 0.702553 0.751552 C\n0.477931 0.284934 0.259831 C\n0.524308 0.703853 0.740138 C\n0.978213 0.294270 0.247950 C\n0.033362 0.945807 0.751614 O\n0.044341 0.386820 0.249652 O\n0.085476 0.541305 0.750928 O\n0.155879 0.799222 0.062850 O\n0.155652 0.799625 0.437473 O\n0.213503 0.121365 0.749163 O\n0.239655 0.440598 0.249824 O\n0.259567 0.564127 0.748448 O\n0.285775 0.884676 0.248770 O\n0.343627 0.207368 0.560688 O\n0.343106 0.207514 0.935729 O\n0.420302 0.467910 0.246697 O\n0.458470 0.610192 0.741936 O\n0.453323 0.055082 0.248609 O\n0.535742 0.946379 0.750772 O\n0.548822 0.328293 0.282262 O\n0.588705 0.542117 0.729114 O\n0.662676 0.795767 0.058246 O\n0.658757 0.840753 0.440342 O\n0.710926 0.140089 0.733137 O\n0.732003 0.434928 0.282832 O\n0.763422 0.570944 0.741072 O\n0.789413 0.868156 0.251620 O\n0.846273 0.199122 0.565950 O\n0.838726 0.204183 0.942409 O\n0.914146 0.454480 0.246784 O\n0.955336 0.610263 0.752017 O\n0.966986 0.050537 0.247475 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5703092280939006,
"density_atomic": 0.07818768717728784,
"volume": 562.748452965894,
"volume_molar": 7.702159991438303,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.62609468,
"energy_per_atom": -7.491502151818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.36609468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3265137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.344000Z",
"spacegroup": 1
},
{
"id": "mp-779101",
"created_at": "2022-09-04T14:46:24.401269Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n6.430133 0.000000 0.000000\n0.000000 5.202948 0.000000\n0.000000 0.864404 8.410943\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.250000 0.771757 0.111507 Li\n0.750000 0.228243 0.888493 Li\n0.750000 0.800589 0.334090 Fe\n0.250000 0.199411 0.665910 Fe\n0.250000 0.734894 0.423639 P\n0.750000 0.265106 0.576361 P\n0.750000 0.702457 0.044096 C\n0.250000 0.297543 0.955904 C\n0.750000 0.943496 0.068959 O\n0.250000 0.385291 0.089516 O\n0.750000 0.539346 0.172331 O\n0.062550 0.800529 0.310547 O\n0.437450 0.800529 0.310547 O\n0.750000 0.117351 0.428058 O\n0.250000 0.443362 0.481173 O\n0.750000 0.556638 0.518827 O\n0.250000 0.882649 0.571942 O\n0.562550 0.199471 0.689453 O\n0.937450 0.199471 0.689453 O\n0.250000 0.460654 0.827669 O\n0.750000 0.614709 0.910484 O\n0.250000 0.056504 0.931041 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.570132766210754,
"density_atomic": 0.07818231928366345,
"volume": 281.3935452615435,
"volume_molar": 7.702688811456574,
"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -164.82146627999998,
"energy_per_atom": -7.49188483090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.69146628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.913000Z",
"spacegroup": 11
},
{
"id": "mp-753639",
"created_at": "2022-09-04T14:46:26.131465Z",
"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.447695 0.000000 0.000000\n0.000000 5.243688 0.000000\n0.000000 1.129391 8.165135\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.250000 0.754670 0.099213 Li\n0.750000 0.245330 0.900787 Li\n0.750000 0.795985 0.315701 Ti\n0.250000 0.204015 0.684299 Ti\n0.250000 0.750644 0.424019 P\n0.750000 0.249356 0.575981 P\n0.750000 0.686305 0.034654 C\n0.250000 0.313695 0.965346 C\n0.750000 0.929838 0.070720 O\n0.250000 0.375428 0.104957 O\n0.750000 0.520129 0.170191 O\n0.060976 0.800843 0.308431 O\n0.439024 0.800843 0.308431 O\n0.750000 0.080761 0.437765 O\n0.250000 0.464991 0.503648 O\n0.750000 0.535009 0.496352 O\n0.250000 0.919239 0.562235 O\n0.939024 0.199157 0.691569 O\n0.560976 0.199157 0.691569 O\n0.250000 0.479871 0.829809 O\n0.750000 0.624572 0.895043 O\n0.250000 0.070162 0.929280 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.5238037411142025,
"density_atomic": 0.07969259749786355,
"volume": 276.06077215126277,
"volume_molar": 7.556712855496329,
"formula_full": "Li2 Ti2 P2 C2 O14",
"formula_reduced": "LiTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -176.66886610999995,
"energy_per_atom": -8.030403004999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.05086611,
"band_gap": 2.5607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.510000Z",
"spacegroup": 11
},
{
"id": "mp-769484",
"created_at": "2022-09-04T14:46:22.850638Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.133855 0.000000 0.000000\n-1.473953 8.024055 0.000000\n-0.403488 -0.116794 9.104706\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.396200 0.850116 0.755234 Na\n0.102472 0.143306 0.754593 Na\n0.894974 0.866178 0.238916 Na\n0.394350 0.365353 0.237765 Na\n0.522890 0.272513 0.660009 Mn\n0.011057 0.760945 0.656032 Mn\n0.476698 0.738095 0.342886 Mn\n0.975322 0.240190 0.342158 Mn\n0.732864 0.985880 0.566102 P\n0.234905 0.483654 0.566461 P\n0.760680 0.516240 0.433398 P\n0.264852 0.020886 0.434440 P\n0.993784 0.736110 0.920587 C\n0.492028 0.234557 0.922203 C\n0.512328 0.759106 0.080522 C\n0.007530 0.263442 0.079092 C\n0.534445 0.768429 0.948177 O\n0.026338 0.275119 0.946539 O\n0.605012 0.345393 0.861384 O\n0.106453 0.847055 0.853676 O\n0.898319 0.640343 0.821497 O\n0.397653 0.139928 0.817357 O\n0.867823 0.924601 0.668375 O\n0.358621 0.415482 0.674512 O\n0.667749 0.109860 0.667510 O\n0.177130 0.619551 0.661218 O\n0.586788 0.838936 0.524850 O\n0.688285 0.439328 0.574215 O\n0.191531 0.944481 0.578080 O\n0.086845 0.338931 0.524682 O\n0.902718 0.667881 0.473437 O\n0.809415 0.061247 0.424866 O\n0.315368 0.555141 0.425502 O\n0.406452 0.171467 0.474975 O\n0.824413 0.391601 0.331251 O\n0.627811 0.578949 0.329820 O\n0.325092 0.891165 0.335497 O\n0.128682 0.080560 0.332609 O\n0.604509 0.855992 0.182965 O\n0.100931 0.359631 0.181460 O\n0.893360 0.153631 0.142761 O\n0.394786 0.652375 0.143223 O\n0.981166 0.726565 0.054460 O\n0.471473 0.217691 0.054708 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.603378941850018,
"density_atomic": 0.0740451175622259,
"volume": 594.2322930748724,
"volume_molar": 8.133069347805579,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.65215417,
"energy_per_atom": -7.605730776590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.74415417,
"band_gap": 0.9045,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0023413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.711000Z",
"spacegroup": 1
},
{
"id": "mp-25418",
"created_at": "2022-09-04T14:46:25.110019Z",
"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.336385 0.000000 0.000000\n0.000000 5.686126 0.000000\n0.000000 0.467426 8.579496\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.895682 0.247754 0.165189 Li\n0.395682 0.752246 0.834811 Li\n0.774335 0.786296 0.338042 Ti\n0.274335 0.213704 0.661958 Ti\n0.276039 0.735633 0.456278 P\n0.776039 0.264367 0.543722 P\n0.736302 0.737815 0.055322 C\n0.236302 0.262185 0.944678 C\n0.579476 0.203071 0.642808 O\n0.766091 0.942304 0.120460 O\n0.268049 0.436875 0.835996 O\n0.768049 0.563125 0.164004 O\n0.471168 0.796126 0.355217 O\n0.782272 0.123170 0.394208 O\n0.971168 0.203874 0.644783 O\n0.282272 0.876830 0.605792 O\n0.079476 0.796929 0.357192 O\n0.275358 0.470000 0.507583 O\n0.678429 0.711387 0.920752 O\n0.178429 0.288613 0.079248 O\n0.775358 0.530000 0.492417 O\n0.266091 0.057696 0.879540 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.2539302164295316,
"density_atomic": 0.0711709672983099,
"volume": 309.11480952321455,
"volume_molar": 8.461513154315394,
"formula_full": "Li2 Ti2 P2 C2 O14",
"formula_reduced": "LiTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -176.97617809,
"energy_per_atom": -8.044371731363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.35817809,
"band_gap": 2.5105,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.653000Z",
"spacegroup": 4
},
{
"id": "mp-1227280",
"created_at": "2022-09-04T14:45:03.911686Z",
"structure_string": "Ca4 Zr4 Nb4 Fe4 O28\n1.0\n3.729717 6.477910 0.000000\n-3.729717 6.477910 0.000000\n0.000000 2.170031 11.393447\nCa Zr Nb Fe O\n4 4 4 4 28\ndirect\n0.494774 0.249079 0.002908 Ca\n0.745050 0.499333 0.488479 Ca\n0.499333 0.745050 0.988479 Ca\n0.249079 0.494774 0.502908 Ca\n0.256377 0.998229 0.528199 Zr\n0.019370 0.730521 0.977991 Zr\n0.730521 0.019370 0.477991 Zr\n0.998229 0.256377 0.028199 Zr\n0.123849 0.874157 0.254280 Nb\n0.874157 0.123849 0.754280 Nb\n0.854301 0.632234 0.740686 Nb\n0.632234 0.854301 0.240686 Nb\n0.534775 0.383891 0.244770 Fe\n0.383891 0.534775 0.744770 Fe\n0.364436 0.134084 0.760270 Fe\n0.134084 0.364436 0.260270 Fe\n0.448736 0.179793 0.218652 O\n0.839935 0.582232 0.283633 O\n0.582232 0.839935 0.783633 O\n0.179793 0.448736 0.718652 O\n0.286177 0.119178 0.935229 O\n0.875560 0.714768 0.568653 O\n0.714768 0.875560 0.068653 O\n0.119178 0.286177 0.435229 O\n0.881632 0.535904 0.916601 O\n0.455447 0.119581 0.580897 O\n0.119581 0.455447 0.080897 O\n0.535904 0.881632 0.416601 O\n0.563355 0.231860 0.786340 O\n0.774015 0.436891 0.712600 O\n0.436891 0.774015 0.212600 O\n0.231860 0.563355 0.286340 O\n0.113960 0.867352 0.082753 O\n0.132017 0.886904 0.417850 O\n0.886904 0.132017 0.917850 O\n0.867352 0.113960 0.582753 O\n0.162880 0.068015 0.707292 O\n0.948170 0.830501 0.795716 O\n0.830501 0.948170 0.295716 O\n0.068015 0.162880 0.207292 O\n0.602685 0.331322 0.401387 O\n0.665336 0.393073 0.093305 O\n0.393073 0.665336 0.593305 O\n0.331322 0.602685 0.901387 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ca",
"Zr",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Nb-O-Zr",
"density": 4.729919142406667,
"density_atomic": 0.07992023540444203,
"volume": 550.5489289081154,
"volume_molar": 7.535188966254327,
"formula_full": "Ca4 Zr4 Nb4 Fe4 O28",
"formula_reduced": "CaZrNbFeO7",
"formula_anonymous": "ABCDE7",
"energy": -389.41140646,
"energy_per_atom": -8.850259237727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.15140646,
"band_gap": 2.4697,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9995088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.113000Z",
"spacegroup": 9
},
{
"id": "mp-1178144",
"created_at": "2022-09-04T14:44:24.716440Z",
"structure_string": "K2 Bi2 P2 C2 O14\n1.0\n7.077830 0.000000 0.000000\n0.000000 5.770532 0.000000\n0.000000 0.105245 10.106516\nK Bi P C O\n2 2 2 2 14\ndirect\n0.460461 0.242061 0.772703 K\n0.960461 0.757939 0.227297 K\n0.775514 0.782751 0.635271 Bi\n0.275514 0.217249 0.364729 Bi\n0.265197 0.719742 0.572670 P\n0.765197 0.280258 0.427330 P\n0.733976 0.721126 0.910999 C\n0.233976 0.278874 0.089001 C\n0.221172 0.299365 0.964368 O\n0.741940 0.927472 0.856712 O\n0.739697 0.543163 0.834169 O\n0.095353 0.788932 0.662074 O\n0.443075 0.801303 0.649797 O\n0.749368 0.164249 0.567216 O\n0.272099 0.452722 0.553735 O\n0.772099 0.547278 0.446265 O\n0.249368 0.835751 0.432784 O\n0.943075 0.198697 0.350203 O\n0.595353 0.211068 0.337926 O\n0.239697 0.456837 0.165831 O\n0.241940 0.072528 0.143288 O\n0.721172 0.700635 0.035632 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Bi",
"P",
"C",
"O"
],
"chemical_system": "Bi-C-K-O-P",
"density": 3.2428751324279053,
"density_atomic": 0.05329730287318768,
"volume": 412.7788614809542,
"volume_molar": 11.299147302685675,
"formula_full": "K2 Bi2 P2 C2 O14",
"formula_reduced": "KBiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -154.5117156,
"energy_per_atom": -7.0232598,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.8937156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9316423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.043000Z",
"spacegroup": 4
},
{
"id": "mp-1220084",
"created_at": "2022-09-04T14:44:29.483308Z",
"structure_string": "Nd2 Ti2 Cd2 Sb2 O14\n1.0\n-3.631506 3.765681 5.167604\n3.631506 -3.765681 5.167604\n3.631506 3.765681 -5.167604\nNd Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.927025 0.177025 0.750000 O\n0.326954 0.576954 0.750000 O\n0.935642 0.579006 0.760024 O\n0.318981 0.175618 0.739976 O\n0.935642 0.175618 0.356637 O\n0.318981 0.579006 0.143363 O\n0.072975 0.822975 0.250000 O\n0.673046 0.423046 0.250000 O\n0.064358 0.420994 0.239976 O\n0.681019 0.824382 0.260024 O\n0.064358 0.824382 0.643363 O\n0.681019 0.420994 0.856637 O\n0.618534 0.868534 0.750000 O\n0.381466 0.131466 0.250000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Nd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Nd-O-Sb-Ti",
"density": 6.324183139704786,
"density_atomic": 0.07782930828346846,
"volume": 282.66986415801114,
"volume_molar": 7.737625957134646,
"formula_full": "Nd2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "NdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -165.75856009999998,
"energy_per_atom": -7.534480004545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.1405601,
"band_gap": 2.7143999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.543000Z",
"spacegroup": 74
}
]
}