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=-nsites&page=1737",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=1735",
"results": [
{
"id": "mp-1228696",
"created_at": "2022-09-04T14:40:01.055486Z",
"structure_string": "Ba8 Sr4 La4 Co8 O30\n1.0\n10.288478 5.927471 0.000000\n-10.288478 5.927471 0.000000\n0.000000 0.062026 6.995705\nBa Sr La Co O\n8 4 4 8 30\ndirect\n0.667600 0.334644 0.983355 Ba\n0.334644 0.667600 0.483355 Ba\n0.344756 0.171413 0.666973 Ba\n0.825490 0.653001 0.662874 Ba\n0.825803 0.174425 0.666079 Ba\n0.653001 0.825490 0.162874 Ba\n0.171413 0.344756 0.166973 Ba\n0.174425 0.825803 0.166079 Ba\n0.999772 0.000115 0.482650 Sr\n0.000115 0.999772 0.982650 Sr\n0.950188 0.473570 0.325727 Sr\n0.473570 0.950188 0.825727 Sr\n0.521952 0.046432 0.325881 La\n0.522773 0.475662 0.329207 La\n0.046432 0.521952 0.825881 La\n0.475662 0.522773 0.829207 La\n0.347201 0.171925 0.159153 Co\n0.827730 0.649315 0.158556 Co\n0.823731 0.173067 0.157916 Co\n0.649315 0.827730 0.658556 Co\n0.171925 0.347201 0.659153 Co\n0.173067 0.823731 0.657916 Co\n0.667871 0.333388 0.526850 Co\n0.333388 0.667871 0.026850 Co\n0.605820 0.669984 0.525504 O\n0.068456 0.395108 0.529393 O\n0.328731 0.936728 0.515306 O\n0.331563 0.394646 0.527302 O\n0.607241 0.933546 0.518219 O\n0.068841 0.673799 0.525459 O\n0.394646 0.331563 0.027302 O\n0.933546 0.607241 0.018219 O\n0.673799 0.068841 0.025459 O\n0.669984 0.605820 0.025504 O\n0.395108 0.068456 0.029393 O\n0.936728 0.328731 0.015306 O\n0.832134 0.417541 0.667740 O\n0.586195 0.173777 0.653818 O\n0.584738 0.418298 0.663980 O\n0.173777 0.586195 0.153818 O\n0.417541 0.832134 0.167740 O\n0.418298 0.584738 0.163980 O\n0.492475 0.247708 0.333883 O\n0.746614 0.501831 0.332851 O\n0.750105 0.242919 0.333246 O\n0.501831 0.746614 0.832851 O\n0.247708 0.492475 0.833883 O\n0.242919 0.750105 0.833246 O\n0.816840 0.905474 0.743487 O\n0.094292 0.179771 0.742230 O\n0.096886 0.914940 0.744151 O\n0.179771 0.094292 0.242230 O\n0.905474 0.816840 0.243487 O\n0.914940 0.096886 0.244151 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"Co",
"O"
],
"chemical_system": "Ba-Co-La-O-Sr",
"density": 5.753018605400769,
"density_atomic": 0.06328659142379169,
"volume": 853.2613115216611,
"volume_molar": 9.515666153788247,
"formula_full": "Ba8 Sr4 La4 Co8 O30",
"formula_reduced": "Ba4Sr2La2Co4O15",
"formula_anonymous": "A2B2C4D4E15",
"energy": -387.08654026,
"energy_per_atom": -7.168269264074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.37254026,
"band_gap": 1.4232000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.656000Z",
"spacegroup": 9
},
{
"id": "mp-1337034",
"created_at": "2022-09-04T14:40:02.679856Z",
"structure_string": "Sm2 H16 N6 O30\n1.0\n6.806110 0.000000 0.000000\n-3.079446 8.272044 0.000000\n-0.233747 -4.749634 11.050269\nSm H N O\n2 16 6 30\ndirect\n0.205062 0.322805 0.275930 Sm\n0.794938 0.677195 0.724070 Sm\n0.550996 0.881499 0.484737 H\n0.449004 0.118501 0.515263 H\n0.784737 0.012703 0.503565 H\n0.215263 0.987297 0.496435 H\n0.357823 0.044816 0.271748 H\n0.642177 0.955184 0.728252 H\n0.335829 0.162921 0.131010 H\n0.664171 0.837079 0.868990 H\n0.704933 0.492653 0.349891 H\n0.295067 0.507347 0.650109 H\n0.638972 0.365145 0.272363 H\n0.361028 0.634855 0.727637 H\n0.575330 0.413005 0.935904 H\n0.424670 0.586995 0.064096 H\n0.786358 0.511991 0.007297 H\n0.213642 0.488009 0.992703 H\n0.069890 0.649921 0.173484 N\n0.930110 0.350079 0.826516 N\n0.091069 0.332662 0.499519 N\n0.908931 0.667338 0.500481 N\n0.821880 0.080822 0.184963 N\n0.178120 0.919178 0.815037 N\n0.253577 0.649363 0.233924 O\n0.746423 0.350637 0.766076 O\n0.942851 0.506045 0.162322 O\n0.057149 0.493955 0.837678 O\n0.012476 0.783139 0.125661 O\n0.987524 0.216861 0.874339 O\n0.956768 0.254332 0.426521 O\n0.043232 0.745668 0.573479 O\n0.278539 0.405118 0.476814 O\n0.721461 0.594882 0.523186 O\n0.038100 0.338054 0.589180 O\n0.961900 0.661946 0.410820 O\n0.906799 0.045835 0.297493 O\n0.093201 0.954165 0.702507 O\n0.918043 0.222909 0.115568 O\n0.081957 0.777091 0.884432 O\n0.658058 0.986115 0.146526 O\n0.341942 0.013885 0.853474 O\n0.311744 0.093011 0.454831 O\n0.688256 0.906989 0.545169 O\n0.365811 0.164106 0.216279 O\n0.634189 0.835894 0.783721 O\n0.585120 0.426918 0.304812 O\n0.414880 0.573082 0.695188 O\n0.301777 0.483526 0.073180 O\n0.698223 0.516474 0.926820 O\n0.358889 0.877366 0.384804 O\n0.641111 0.122634 0.615196 O\n0.345441 0.240887 0.977942 O\n0.654559 0.759113 0.022058 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Sm",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Sm",
"density": 2.3511259348414213,
"density_atomic": 0.086797878396311,
"volume": 622.1350221654156,
"volume_molar": 6.938119768899728,
"formula_full": "Sm2 H16 N6 O30",
"formula_reduced": "SmH8(NO5)3",
"formula_anonymous": "AB3C8D15",
"energy": -272.57668449,
"energy_per_atom": -5.047716379444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.96668449000003,
"band_gap": 0.3543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.469000Z",
"spacegroup": 2
},
{
"id": "mp-728720",
"created_at": "2022-09-04T14:40:02.005107Z",
"structure_string": "Sr2 V4 P4 H16 O28\n1.0\n4.553622 4.550831 0.000000\n-4.553622 4.550831 0.000000\n0.000000 2.411435 12.907132\nSr V P H O\n2 4 4 16 28\ndirect\n0.455424 0.067911 0.779155 Sr\n0.067911 0.455424 0.279155 Sr\n0.247349 0.026473 0.481235 V\n0.026473 0.247349 0.981235 V\n0.737262 0.497617 0.565398 V\n0.497617 0.737262 0.065398 V\n0.733662 0.011296 0.525142 P\n0.011296 0.733662 0.025142 P\n0.240765 0.511925 0.523264 P\n0.511925 0.240765 0.023264 P\n0.361469 0.069850 0.232165 H\n0.069850 0.361469 0.732165 H\n0.137034 0.990236 0.282137 H\n0.990236 0.137034 0.782137 H\n0.713026 0.402629 0.832256 H\n0.402629 0.713026 0.332256 H\n0.709751 0.619998 0.763674 H\n0.619998 0.709751 0.263674 H\n0.927829 0.837415 0.830280 H\n0.837415 0.927829 0.330280 H\n0.926057 0.885836 0.708497 H\n0.885836 0.926057 0.208497 H\n0.309559 0.688867 0.694309 H\n0.688867 0.309559 0.194309 H\n0.373040 0.599837 0.800575 H\n0.599837 0.373040 0.300575 H\n0.215126 0.999721 0.608823 O\n0.999721 0.215126 0.108823 O\n0.559472 0.019644 0.454460 O\n0.019644 0.559472 0.954460 O\n0.943654 0.049369 0.452488 O\n0.049369 0.943654 0.952488 O\n0.257101 0.344583 0.447195 O\n0.344583 0.257101 0.947195 O\n0.246236 0.723618 0.449713 O\n0.723618 0.246236 0.949713 O\n0.792720 0.516811 0.439041 O\n0.516811 0.792720 0.939041 O\n0.732082 0.796622 0.594965 O\n0.796622 0.732082 0.094965 O\n0.036246 0.485474 0.601247 O\n0.485474 0.036246 0.101247 O\n0.420515 0.498594 0.591195 O\n0.498594 0.420515 0.091195 O\n0.702544 0.178348 0.602611 O\n0.178348 0.702544 0.102611 O\n0.252355 0.086311 0.291468 O\n0.086311 0.252355 0.791468 O\n0.671363 0.471401 0.765198 O\n0.471401 0.671363 0.265198 O\n0.847031 0.902630 0.776173 O\n0.902630 0.847031 0.276173 O\n0.298882 0.716449 0.766403 O\n0.716449 0.298882 0.266403 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Sr",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sr-V",
"density": 3.0017409466692113,
"density_atomic": 0.10094535232103832,
"volume": 534.9429048329321,
"volume_molar": 5.965743465680002,
"formula_full": "Sr2 V4 P4 H16 O28",
"formula_reduced": "SrV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -367.74023952,
"energy_per_atom": -6.810004435555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.70423952,
"band_gap": 0.6762999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006233,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.734000Z",
"spacegroup": 9
},
{
"id": "mp-1173143",
"created_at": "2022-09-04T14:39:46.491884Z",
"structure_string": "Ta12 Fe6 O36\n1.0\n9.326859 0.000000 0.000000\n0.000000 4.820037 0.000000\n0.000000 0.008349 14.438600\nTa Fe O\n12 6 36\ndirect\n0.670836 0.000000 0.000000 Ta\n0.996087 0.004296 0.333203 Ta\n0.996087 0.995704 0.666797 Ta\n0.496000 0.504870 0.168617 Ta\n0.499373 0.500000 0.500000 Ta\n0.496000 0.495130 0.831383 Ta\n0.844337 0.495809 0.164962 Ta\n0.835150 0.500000 0.500000 Ta\n0.844337 0.504191 0.835038 Ta\n0.334674 0.003026 0.334351 Ta\n0.334674 0.996974 0.665649 Ta\n0.316318 0.000000 0.000000 Ta\n0.001175 0.000000 0.000000 Fe\n0.665883 0.993367 0.330955 Fe\n0.168058 0.494937 0.165120 Fe\n0.167010 0.500000 0.500000 Fe\n0.168058 0.505063 0.834880 Fe\n0.665883 0.006633 0.669045 Fe\n0.166286 0.189622 0.271316 O\n0.166112 0.188262 0.605143 O\n0.182668 0.198811 0.930728 O\n0.844926 0.206455 0.265523 O\n0.847902 0.207372 0.597841 O\n0.814258 0.205495 0.930881 O\n0.485284 0.204791 0.264001 O\n0.484619 0.208616 0.597988 O\n0.506526 0.196629 0.934630 O\n0.983729 0.305881 0.097340 O\n0.986218 0.294153 0.431418 O\n0.984205 0.286430 0.766079 O\n0.666821 0.297212 0.101866 O\n0.354579 0.295176 0.095393 O\n0.666486 0.310838 0.437853 O\n0.663203 0.324758 0.770095 O\n0.347266 0.293036 0.431296 O\n0.348944 0.290694 0.765588 O\n0.663203 0.675242 0.229905 O\n0.348944 0.709306 0.234412 O\n0.666486 0.689162 0.562147 O\n0.347266 0.706964 0.568704 O\n0.666821 0.702788 0.898134 O\n0.354579 0.704824 0.904607 O\n0.984205 0.713570 0.233921 O\n0.986218 0.705847 0.568582 O\n0.983729 0.694119 0.902660 O\n0.506526 0.803371 0.065370 O\n0.484619 0.791384 0.402012 O\n0.485284 0.795209 0.735999 O\n0.814258 0.794505 0.069119 O\n0.847902 0.792628 0.402159 O\n0.844926 0.793545 0.734477 O\n0.182668 0.801189 0.069272 O\n0.166112 0.811738 0.394857 O\n0.166286 0.810378 0.728684 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta",
"density": 7.885522222797616,
"density_atomic": 0.08319225404560078,
"volume": 649.0988929137632,
"volume_molar": 7.23882388942009,
"formula_full": "Ta12 Fe6 O36",
"formula_reduced": "Ta2FeO6",
"formula_anonymous": "AB2C6",
"energy": -531.64317694,
"energy_per_atom": -9.845244017407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.37517694,
"band_gap": 2.1644,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.286000Z",
"spacegroup": 3
},
{
"id": "mp-1202531",
"created_at": "2022-09-04T14:40:24.746440Z",
"structure_string": "Na8 Ga16 Ge30\n1.0\n10.857397 0.000000 0.000000\n0.000000 10.857397 0.000000\n0.000000 0.000000 10.857397\nNa Ga Ge\n8 16 30\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.750000 Na\n0.000000 0.250000 0.500000 Na\n0.750000 0.500000 0.000000 Na\n0.500000 0.000000 0.250000 Na\n0.000000 0.750000 0.500000 Na\n0.250000 0.500000 0.000000 Na\n0.682185 0.317815 0.682185 Ga\n0.317815 0.682185 0.317815 Ga\n0.682185 0.682185 0.317815 Ga\n0.317815 0.317815 0.682185 Ga\n0.317815 0.682185 0.682185 Ga\n0.682185 0.317815 0.317815 Ga\n0.317815 0.317815 0.317815 Ga\n0.682185 0.682185 0.682185 Ga\n0.182185 0.182185 0.817815 Ga\n0.817815 0.817815 0.182185 Ga\n0.182185 0.817815 0.182185 Ga\n0.817815 0.182185 0.817815 Ga\n0.817815 0.182185 0.182185 Ga\n0.182185 0.817815 0.817815 Ga\n0.817815 0.817815 0.817815 Ga\n0.182185 0.182185 0.182185 Ga\n0.000000 0.500000 0.750000 Ge\n0.500000 0.250000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.000000 0.500000 0.250000 Ge\n0.500000 0.750000 0.000000 Ge\n0.250000 0.000000 0.500000 Ge\n0.615269 0.188594 0.500000 Ge\n0.811406 0.500000 0.615269 Ge\n0.500000 0.384731 0.811406 Ge\n0.384731 0.811406 0.500000 Ge\n0.188594 0.500000 0.384731 Ge\n0.500000 0.615269 0.188594 Ge\n0.615269 0.811406 0.500000 Ge\n0.811406 0.500000 0.384731 Ge\n0.384731 0.188594 0.500000 Ge\n0.188594 0.500000 0.615269 Ge\n0.500000 0.615269 0.811406 Ge\n0.500000 0.384731 0.188594 Ge\n0.115269 0.000000 0.688594 Ge\n0.311406 0.115269 0.000000 Ge\n0.000000 0.311406 0.884731 Ge\n0.884731 0.000000 0.311406 Ge\n0.688594 0.884731 0.000000 Ge\n0.000000 0.688594 0.115269 Ge\n0.115269 0.000000 0.311406 Ge\n0.311406 0.884731 0.000000 Ge\n0.884731 0.000000 0.688594 Ge\n0.688594 0.115269 0.000000 Ge\n0.000000 0.311406 0.115269 Ge\n0.000000 0.688594 0.884731 Ge\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Na",
"density": 4.513227148454975,
"density_atomic": 0.04219068782304996,
"volume": 1279.9032863953046,
"volume_molar": 14.27362546270207,
"formula_full": "Na8 Ga16 Ge30",
"formula_reduced": "Na4Ga8Ge15",
"formula_anonymous": "A4B8C15",
"energy": -196.74240079,
"energy_per_atom": -3.6433777924074073,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.74240079,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.114000Z",
"spacegroup": 223
},
{
"id": "mp-782641",
"created_at": "2022-09-04T14:40:24.372858Z",
"structure_string": "Na8 V4 P2 C8 O32\n1.0\n0.000000 6.961077 7.221961\n6.955519 0.000000 7.221961\n6.955519 6.961077 0.000000\nNa V P C O\n8 4 2 8 32\ndirect\n0.790624 0.209376 0.209376 Na\n0.208243 0.791757 0.208243 Na\n0.458243 0.041757 0.458243 Na\n0.040624 0.459376 0.459376 Na\n0.209376 0.790624 0.790624 Na\n0.791757 0.208243 0.791757 Na\n0.041757 0.458243 0.041757 Na\n0.459376 0.040624 0.040624 Na\n0.625000 0.625000 0.125000 V\n0.625000 0.625000 0.625000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.831828 0.835499 0.486428 C\n0.414501 0.418172 0.403755 C\n0.846245 0.486428 0.835499 C\n0.486428 0.846245 0.831828 C\n0.763572 0.403755 0.418172 C\n0.403755 0.763572 0.414501 C\n0.835499 0.831828 0.846245 C\n0.418172 0.414501 0.763572 C\n0.799170 0.980729 0.482318 O\n0.441112 0.180349 0.188405 O\n0.718182 0.807173 0.489021 O\n0.442827 0.531818 0.264376 O\n0.985624 0.489021 0.807173 O\n0.526251 0.272579 0.431428 O\n0.190134 0.188405 0.180349 O\n0.180349 0.441112 0.190134 O\n0.431428 0.769742 0.526251 O\n0.489021 0.985624 0.718182 O\n0.269271 0.450830 0.512217 O\n0.188405 0.190134 0.441112 O\n0.737783 0.482318 0.980729 O\n0.482318 0.737783 0.799170 O\n0.977421 0.723749 0.480258 O\n0.769742 0.431428 0.272579 O\n0.480258 0.818572 0.977421 O\n0.272579 0.526251 0.769742 O\n0.767682 0.512217 0.450830 O\n0.512217 0.767682 0.269271 O\n0.061595 0.059866 0.808888 O\n0.980729 0.799170 0.737783 O\n0.760979 0.264376 0.531818 O\n0.818572 0.480258 0.723749 O\n0.069651 0.808888 0.059866 O\n0.059866 0.061595 0.069651 O\n0.723749 0.977421 0.818572 O\n0.264376 0.760979 0.442827 O\n0.807173 0.718182 0.985624 O\n0.531818 0.442827 0.760979 O\n0.808888 0.069651 0.061595 O\n0.450830 0.269271 0.767682 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-V",
"density": 2.5114220282140978,
"density_atomic": 0.0772151725539108,
"volume": 699.3444191593017,
"volume_molar": 7.799167651662511,
"formula_full": "Na8 V4 P2 C8 O32",
"formula_reduced": "Na4V2P(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -405.02076542,
"energy_per_atom": -7.500384544814814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.23676542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7888241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.577000Z",
"spacegroup": 70
},
{
"id": "mp-765134",
"created_at": "2022-09-04T14:40:20.764295Z",
"structure_string": "Fe18 O18 F18\n1.0\n14.142378 0.011481 0.000000\n0.011391 14.171536 0.000000\n0.000000 0.000000 3.110612\nFe O F\n18 18 18\ndirect\n0.012046 0.997906 0.000000 Fe\n0.007981 0.328309 0.000000 Fe\n0.005217 0.669883 0.000000 Fe\n0.153485 0.165310 0.500000 Fe\n0.148693 0.498133 0.500000 Fe\n0.153273 0.829912 0.500000 Fe\n0.345598 0.997285 0.000000 Fe\n0.343605 0.333463 0.000000 Fe\n0.343659 0.662758 0.000000 Fe\n0.487917 0.497590 0.500000 Fe\n0.485484 0.165893 0.500000 Fe\n0.485895 0.828744 0.500000 Fe\n0.669859 0.001185 0.000000 Fe\n0.680216 0.330005 0.000000 Fe\n0.680264 0.665099 0.000000 Fe\n0.841583 0.183950 0.500000 Fe\n0.821218 0.497267 0.500000 Fe\n0.835650 0.817434 0.500000 Fe\n0.068073 0.271745 0.500000 O\n0.062146 0.602928 0.500000 O\n0.064126 0.935530 0.500000 O\n0.099884 0.103203 0.000000 O\n0.097422 0.435778 0.000000 O\n0.104360 0.767285 0.000000 O\n0.396139 0.270226 0.500000 O\n0.397096 0.601149 0.500000 O\n0.399424 0.935303 0.500000 O\n0.434963 0.101541 0.000000 O\n0.434732 0.435874 0.000000 O\n0.433992 0.767346 0.000000 O\n0.729795 0.264298 0.500000 O\n0.731845 0.602849 0.500000 O\n0.767839 0.434196 0.000000 O\n0.768787 0.770316 0.000000 O\n0.903254 0.235576 0.000000 O\n0.938761 0.728524 0.500000 O\n0.232112 0.233098 0.000000 F\n0.229079 0.566115 0.000000 F\n0.232852 0.899734 0.000000 F\n0.267309 0.066365 0.500000 F\n0.267628 0.732537 0.500000 F\n0.264640 0.401094 0.500000 F\n0.564375 0.233378 0.000000 F\n0.565879 0.566924 0.000000 F\n0.567510 0.897921 0.000000 F\n0.600645 0.070771 0.500000 F\n0.600868 0.398879 0.500000 F\n0.600980 0.734149 0.500000 F\n0.738465 0.933002 0.500000 F\n0.772463 0.102253 0.000000 F\n0.898166 0.563036 0.000000 F\n0.898160 0.900509 0.000000 F\n0.930540 0.063939 0.500000 F\n0.934051 0.402503 0.500000 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.35539155448233,
"density_atomic": 0.08661813624572928,
"volume": 623.4260206985517,
"volume_molar": 6.952517129802503,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.67433973,
"energy_per_atom": -7.142117402407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.38433973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.3130651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.658000Z",
"spacegroup": 6
},
{
"id": "mp-1214532",
"created_at": "2022-09-04T14:40:24.393229Z",
"structure_string": "Ba12 Sm4 Al8 O30\n1.0\n0.000000 -6.017364 0.000000\n-7.999095 0.000000 0.198550\n-0.001372 0.000000 -18.680392\nBa Sm Al O\n12 4 8 30\ndirect\n0.757716 0.502497 0.417064 Ba\n0.242284 0.497503 0.582936 Ba\n0.757716 0.497503 0.082936 Ba\n0.242284 0.502497 0.917064 Ba\n0.742515 0.967480 0.409475 Ba\n0.257485 0.032520 0.590525 Ba\n0.742515 0.032520 0.090525 Ba\n0.257485 0.967480 0.909475 Ba\n0.725281 0.000000 0.750000 Ba\n0.274719 0.000000 0.250000 Ba\n0.668240 0.500000 0.750000 Ba\n0.331760 0.500000 0.250000 Ba\n0.746096 0.751616 0.590015 Sm\n0.253904 0.248384 0.409985 Sm\n0.746096 0.248384 0.909985 Sm\n0.253904 0.751616 0.090015 Sm\n0.752329 0.752945 0.942492 Al\n0.247671 0.247055 0.057508 Al\n0.752329 0.247055 0.557508 Al\n0.247671 0.752945 0.442492 Al\n0.774151 0.780315 0.233864 Al\n0.225849 0.219685 0.766136 Al\n0.774151 0.219685 0.266136 Al\n0.225849 0.780315 0.733864 Al\n0.212005 0.000000 0.750000 O\n0.787995 0.000000 0.250000 O\n0.491207 0.764302 0.498312 O\n0.508793 0.235698 0.501688 O\n0.491207 0.235698 0.001688 O\n0.508793 0.764302 0.998312 O\n0.759428 0.940897 0.891863 O\n0.240572 0.059103 0.108137 O\n0.759428 0.059103 0.608137 O\n0.240572 0.940897 0.391863 O\n0.008273 0.762080 0.500931 O\n0.991727 0.237920 0.499069 O\n0.008273 0.237920 0.999069 O\n0.991727 0.762080 0.000931 O\n0.314181 0.695201 0.814639 O\n0.685819 0.304799 0.185361 O\n0.314181 0.304799 0.685361 O\n0.685819 0.695201 0.314639 O\n0.442385 0.751398 0.667968 O\n0.557615 0.248602 0.332032 O\n0.442385 0.248602 0.832032 O\n0.557615 0.751398 0.167968 O\n0.967534 0.730005 0.692784 O\n0.032466 0.269995 0.307216 O\n0.967534 0.269995 0.807216 O\n0.032466 0.730005 0.192784 O\n0.754895 0.542965 0.906016 O\n0.245105 0.457035 0.093984 O\n0.754895 0.457035 0.593984 O\n0.245105 0.542965 0.406016 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Al",
"O"
],
"chemical_system": "Al-Ba-O-Sm",
"density": 5.439133577022811,
"density_atomic": 0.06005647592703899,
"volume": 899.153657727156,
"volume_molar": 10.027462762410732,
"formula_full": "Ba12 Sm4 Al8 O30",
"formula_reduced": "Ba6Sm2Al4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -402.8611555,
"energy_per_atom": -7.460391768518519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.2511555,
"band_gap": 3.9419,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.698000Z",
"spacegroup": 13
},
{
"id": "mp-850779",
"created_at": "2022-09-04T14:40:25.095474Z",
"structure_string": "Ho2 Ta14 O38\n1.0\n3.131805 -5.424445 0.000000\n3.131805 5.424445 0.000000\n0.000000 0.000000 20.093004\nHo Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.693712 0.027080 0.155377 Ta\n0.693712 0.027080 0.344623 Ta\n0.972920 0.306288 0.655377 Ta\n0.972920 0.306288 0.844623 Ta\n0.693712 0.666631 0.844623 Ta\n0.693712 0.666631 0.655377 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.972920 0.666631 0.155377 Ta\n0.972920 0.666631 0.344623 Ta\n0.333369 0.306288 0.155377 Ta\n0.333369 0.306288 0.344623 Ta\n0.333369 0.027080 0.844623 Ta\n0.333369 0.027080 0.655377 Ta\n0.333042 0.419199 0.653225 O\n0.333042 0.419199 0.846775 O\n0.375964 0.293121 0.250000 O\n0.580801 0.666958 0.346775 O\n0.580801 0.666958 0.153225 O\n0.375964 0.082843 0.750000 O\n0.333042 0.913843 0.153225 O\n0.333042 0.913843 0.346775 O\n0.706879 0.624036 0.750000 O\n0.666667 0.333333 0.130718 O\n0.666667 0.333333 0.869282 O\n0.666667 0.333333 0.630718 O\n0.666667 0.333333 0.369282 O\n0.917157 0.624036 0.250000 O\n0.580801 0.913843 0.653225 O\n0.580801 0.913843 0.846775 O\n0.706879 0.082843 0.250000 O\n0.760928 0.050769 0.055430 O\n0.760928 0.050769 0.444570 O\n0.086157 0.666958 0.846775 O\n0.086157 0.666958 0.653225 O\n0.917157 0.293121 0.750000 O\n0.949231 0.239072 0.944570 O\n0.949231 0.239072 0.555430 O\n0.086157 0.419199 0.153225 O\n0.086157 0.419199 0.346775 O\n0.760928 0.710159 0.555430 O\n0.760928 0.710159 0.944570 O\n0.000000 0.000000 0.333659 O\n0.000000 0.000000 0.833659 O\n0.000000 0.000000 0.666341 O\n0.000000 0.000000 0.166341 O\n0.949231 0.710159 0.055430 O\n0.949231 0.710159 0.444570 O\n0.289841 0.239072 0.055430 O\n0.289841 0.239072 0.444570 O\n0.289841 0.050769 0.555430 O\n0.289841 0.050769 0.944570 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ho",
"Ta",
"O"
],
"chemical_system": "Ho-O-Ta",
"density": 8.442913782797863,
"density_atomic": 0.07909861336832187,
"volume": 682.6921193744517,
"volume_molar": 7.6134593307697624,
"formula_full": "Ho2 Ta14 O38",
"formula_reduced": "HoTa7O19",
"formula_anonymous": "AB7C19",
"energy": -547.7912383299999,
"energy_per_atom": -10.144282191296295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.68523833,
"band_gap": 3.1653,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.004000Z",
"spacegroup": 188
},
{
"id": "mp-560843",
"created_at": "2022-09-04T14:40:21.448771Z",
"structure_string": "Na8 Zr4 Ti2 C8 O32\n1.0\n3.365333 5.157014 0.000000\n-3.365333 5.157014 0.000000\n0.000000 1.289791 18.151364\nNa Zr Ti C O\n8 4 2 8 32\ndirect\n0.543081 0.662424 0.918308 Na\n0.041368 0.214774 0.933716 Na\n0.662424 0.543081 0.418308 Na\n0.456919 0.337576 0.081692 Na\n0.958632 0.785226 0.066284 Na\n0.337576 0.456919 0.581692 Na\n0.785226 0.958632 0.566284 Na\n0.214774 0.041368 0.433716 Na\n0.995631 0.619756 0.747770 Zr\n0.380244 0.004369 0.752230 Zr\n0.619756 0.995631 0.247770 Zr\n0.004369 0.380244 0.252230 Zr\n0.307427 0.692573 0.250000 Ti\n0.692573 0.307427 0.750000 Ti\n0.740333 0.070419 0.383410 C\n0.070419 0.740333 0.883410 C\n0.797868 0.501848 0.600516 C\n0.929581 0.259667 0.116590 C\n0.202132 0.498152 0.399484 C\n0.501848 0.797868 0.100516 C\n0.498152 0.202132 0.899484 C\n0.259667 0.929581 0.616590 C\n0.585897 0.724150 0.037536 O\n0.051647 0.387706 0.127273 O\n0.948353 0.612294 0.872727 O\n0.095378 0.807415 0.945016 O\n0.788217 0.169928 0.321634 O\n0.169928 0.788217 0.821634 O\n0.270313 0.654290 0.364613 O\n0.361203 0.367730 0.739932 O\n0.414103 0.275850 0.962464 O\n0.654290 0.270313 0.864613 O\n0.057236 0.425256 0.367512 O\n0.984904 0.742848 0.237120 O\n0.345710 0.729687 0.135387 O\n0.192585 0.904622 0.554984 O\n0.724150 0.585897 0.537536 O\n0.574744 0.942764 0.132488 O\n0.729687 0.345710 0.635387 O\n0.015096 0.257152 0.762880 O\n0.942764 0.574744 0.632488 O\n0.904622 0.192585 0.054984 O\n0.830072 0.211783 0.178366 O\n0.257152 0.015096 0.262880 O\n0.425256 0.057236 0.867512 O\n0.632270 0.638797 0.760068 O\n0.387706 0.051647 0.627273 O\n0.367730 0.361203 0.239932 O\n0.638797 0.632270 0.260068 O\n0.211783 0.830072 0.678366 O\n0.275850 0.414103 0.462464 O\n0.742848 0.984904 0.737120 O\n0.807415 0.095378 0.445016 O\n0.612294 0.948353 0.372727 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Ti",
"C",
"O"
],
"chemical_system": "C-Na-O-Ti-Zr",
"density": 3.3014211918165146,
"density_atomic": 0.0857093385587693,
"volume": 630.0363636918421,
"volume_molar": 7.026236418649679,
"formula_full": "Na8 Zr4 Ti2 C8 O32",
"formula_reduced": "Na4Zr2Ti(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -432.78945560000005,
"energy_per_atom": -8.014619548148149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.8054556,
"band_gap": 3.1154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.221000Z",
"spacegroup": 15
},
{
"id": "mp-1212770",
"created_at": "2022-09-04T14:42:51.467408Z",
"structure_string": "H2 C18 N20 Cl14\n1.0\n9.396631 0.000000 -1.179834\n4.698315 -7.236083 -0.589917\n0.960216 0.000000 -17.680380\nH C N Cl\n2 18 20 14\ndirect\n0.315697 0.368607 0.750000 H\n0.684303 0.631393 0.250000 H\n0.436655 0.944353 0.799699 C\n0.563345 0.055647 0.200301 C\n0.618991 0.944353 0.700301 C\n0.381009 0.055647 0.299699 C\n0.661272 0.677456 0.750000 C\n0.338728 0.322544 0.250000 C\n0.229958 0.596672 0.679368 C\n0.770042 0.403328 0.320632 C\n0.173371 0.596672 0.820632 C\n0.826629 0.403328 0.179368 C\n0.211596 0.825348 0.602238 C\n0.788404 0.174652 0.397762 C\n0.963056 0.825348 0.897762 C\n0.036944 0.174652 0.102238 C\n0.237511 0.582286 0.553161 C\n0.762489 0.417714 0.446839 C\n0.180203 0.582286 0.946839 C\n0.819797 0.417714 0.053161 C\n0.523443 0.759898 0.803462 N\n0.476557 0.240102 0.196538 N\n0.716659 0.759898 0.696538 N\n0.283341 0.240102 0.303462 N\n0.256923 0.499396 0.879336 N\n0.743077 0.500604 0.120664 N\n0.243680 0.499396 0.620664 N\n0.756320 0.500604 0.379336 N\n0.222271 0.745009 0.538773 N\n0.777729 0.254991 0.461227 N\n0.032720 0.745009 0.961227 N\n0.967280 0.254991 0.038773 N\n0.476971 0.046059 0.750000 N\n0.523029 0.953941 0.250000 N\n0.213152 0.762400 0.673813 N\n0.786848 0.237600 0.326187 N\n0.024448 0.762400 0.826187 N\n0.975552 0.237600 0.173813 N\n0.244583 0.510834 0.750000 N\n0.755417 0.489166 0.250000 N\n0.717472 0.532764 0.975618 Cl\n0.282528 0.467236 0.024382 Cl\n0.749764 0.532764 0.524382 Cl\n0.250236 0.467236 0.475618 Cl\n0.779584 0.440831 0.750000 Cl\n0.220416 0.559169 0.250000 Cl\n0.768425 0.031283 0.911802 Cl\n0.231575 0.968717 0.088198 Cl\n0.200292 0.031283 0.588198 Cl\n0.799708 0.968717 0.411802 Cl\n0.681747 0.061568 0.634572 Cl\n0.318253 0.938432 0.365428 Cl\n0.256685 0.061568 0.865428 Cl\n0.743315 0.938432 0.134572 Cl\n",
"nsites": 54,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N",
"density": 1.3833713150166287,
"density_atomic": 0.04522703183262614,
"volume": 1193.9762087381812,
"volume_molar": 13.315357024282351,
"formula_full": "H2 C18 N20 Cl14",
"formula_reduced": "HC9N10Cl7",
"formula_anonymous": "AB7C9D10",
"energy": -379.98774835,
"energy_per_atom": -7.03681015462963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.17174835,
"band_gap": 3.6655,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.458000Z",
"spacegroup": 15
},
{
"id": "mp-16002",
"created_at": "2022-09-04T14:42:51.712928Z",
"structure_string": "U4 Ta12 O38\n1.0\n3.186161 -5.518592 0.000000\n3.186161 5.518592 0.000000\n0.000000 0.000000 20.092286\nU Ta O\n4 12 38\ndirect\n0.333333 0.666667 0.500000 U\n0.666667 0.333333 0.000000 U\n0.666667 0.333333 0.500000 U\n0.333333 0.666667 0.000000 U\n0.648603 0.648603 0.844500 Ta\n0.351397 0.000000 0.844500 Ta\n0.000000 0.351397 0.844500 Ta\n0.000000 0.648603 0.344500 Ta\n0.351397 0.000000 0.655500 Ta\n0.351397 0.351397 0.344500 Ta\n0.648603 0.000000 0.344500 Ta\n0.351397 0.351397 0.155500 Ta\n0.000000 0.648603 0.155500 Ta\n0.000000 0.351397 0.655500 Ta\n0.648603 0.648603 0.655500 Ta\n0.648603 0.000000 0.155500 Ta\n0.666667 0.333333 0.144771 O\n0.333333 0.666667 0.644771 O\n0.333333 0.666667 0.355229 O\n0.666667 0.333333 0.855229 O\n0.333333 0.666667 0.855229 O\n0.666667 0.333333 0.355229 O\n0.666667 0.333333 0.644771 O\n0.333333 0.666667 0.144771 O\n0.400704 0.000000 0.750000 O\n0.400704 0.400704 0.250000 O\n0.000000 0.599296 0.250000 O\n0.000000 0.400704 0.750000 O\n0.599296 0.599296 0.750000 O\n0.599296 0.000000 0.250000 O\n0.615436 0.615436 0.945636 O\n0.384564 0.000000 0.945636 O\n0.000000 0.240008 0.155101 O\n0.759992 0.000000 0.655101 O\n0.240008 0.240008 0.655101 O\n0.759992 0.759992 0.155101 O\n0.240008 0.000000 0.155101 O\n0.759992 0.759992 0.344899 O\n0.000000 0.240008 0.344899 O\n0.000000 0.759992 0.655101 O\n0.240008 0.000000 0.344899 O\n0.759992 0.000000 0.844899 O\n0.240008 0.240008 0.844899 O\n0.000000 0.759992 0.844899 O\n0.615436 0.000000 0.054364 O\n0.615436 0.615436 0.554364 O\n0.000000 0.384564 0.554364 O\n0.000000 0.615436 0.054364 O\n0.384564 0.384564 0.054364 O\n0.615436 0.000000 0.445636 O\n0.384564 0.384564 0.445636 O\n0.384564 0.000000 0.554364 O\n0.000000 0.615436 0.445636 O\n0.000000 0.384564 0.945636 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"U",
"Ta",
"O"
],
"chemical_system": "O-Ta-U",
"density": 8.769471030005748,
"density_atomic": 0.07642552105348974,
"volume": 706.5702563179876,
"volume_molar": 7.879751000696667,
"formula_full": "U4 Ta12 O38",
"formula_reduced": "U2Ta6O19",
"formula_anonymous": "A2B6C19",
"energy": -559.45280123,
"energy_per_atom": -10.360237059814814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.34680123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1185624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.612000Z",
"spacegroup": 193
}
]
}