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=band_gap&page=10211",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10209",
"results": [
{
"id": "mp-765589",
"created_at": "2022-09-04T14:43:23.609540Z",
"structure_string": "Li8 V4 O4 F16\n1.0\n5.448140 0.000000 0.000000\n0.000000 7.203421 0.000000\n0.000000 0.000000 9.607255\nLi V O F\n8 4 4 16\ndirect\n0.499485 0.701469 0.280379 Li\n0.034187 0.874803 0.428224 Li\n0.465813 0.125197 0.928224 Li\n0.000515 0.298531 0.780379 Li\n0.500515 0.201469 0.219621 Li\n0.965813 0.374803 0.071776 Li\n0.534187 0.625197 0.571776 Li\n0.999485 0.798531 0.719621 Li\n0.972832 0.948353 0.052340 V\n0.527168 0.051647 0.552340 V\n0.027168 0.448353 0.447660 V\n0.472832 0.551647 0.947660 V\n0.753364 0.899878 0.578883 O\n0.746636 0.100122 0.078883 O\n0.246636 0.399878 0.921117 O\n0.253364 0.600122 0.421117 O\n0.272827 0.765825 0.002177 F\n0.772827 0.734175 0.997823 F\n0.006204 0.851945 0.235462 F\n0.249455 0.889659 0.589310 F\n0.485738 0.988705 0.351850 F\n0.014262 0.011295 0.851850 F\n0.250545 0.110341 0.089310 F\n0.493796 0.148055 0.735462 F\n0.227173 0.234175 0.502177 F\n0.727173 0.265825 0.497823 F\n0.993796 0.351945 0.264538 F\n0.750545 0.389659 0.910690 F\n0.514262 0.488705 0.148150 F\n0.985738 0.511295 0.648150 F\n0.749455 0.610341 0.410690 F\n0.506204 0.648055 0.764538 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.7625777271525807,
"density_atomic": 0.0848718372424003,
"volume": 377.03908669498475,
"volume_molar": 7.095570162809503,
"formula_full": "Li8 V4 O4 F16",
"formula_reduced": "Li2VOF4",
"formula_anonymous": "ABC2D4",
"energy": -196.9843473,
"energy_per_atom": -6.155760853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.0443473,
"band_gap": 2.6196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0033853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.483000Z",
"spacegroup": 19
},
{
"id": "mp-1271107",
"created_at": "2022-09-04T14:42:00.351402Z",
"structure_string": "Cr4 Ni2 O8\n1.0\n5.130571 -0.031487 -2.903180\n-1.681015 4.908686 -2.927128\n0.012127 -0.008524 6.020749\nCr Ni O\n4 2 8\ndirect\n0.000678 0.501569 0.001906 Cr\n0.000340 0.999281 0.499939 Cr\n0.500402 0.999887 0.500909 Cr\n0.998681 0.000085 0.998976 Cr\n0.625824 0.369825 0.249997 Ni\n0.369271 0.620452 0.749031 Ni\n0.235356 0.753898 0.472786 O\n0.781426 0.764360 0.027730 O\n0.247573 0.772627 0.034328 O\n0.771356 0.248522 0.535627 O\n0.763207 0.780048 0.525958 O\n0.216636 0.237833 0.967638 O\n0.236357 0.214674 0.465328 O\n0.752894 0.236938 0.969846 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Ni-O",
"density": 4.975288355702906,
"density_atomic": 0.09252260761710716,
"volume": 151.3143691100578,
"volume_molar": 6.5088316413668865,
"formula_full": "Cr4 Ni2 O8",
"formula_reduced": "Cr2NiO4",
"formula_anonymous": "AB2C4",
"energy": -118.32758721999998,
"energy_per_atom": -8.451970515714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.75358722,
"band_gap": 2.6197000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.587000Z",
"spacegroup": 9
},
{
"id": "mp-6757",
"created_at": "2022-09-04T14:47:58.541958Z",
"structure_string": "Ho16 Si8 S12 O28\n1.0\n-5.849668 5.849668 6.813304\n5.849668 -5.849668 6.813304\n5.849668 5.849668 -6.813304\nHo Si S O\n16 8 12 28\ndirect\n0.422315 0.922315 0.844630 Ho\n0.672315 0.327685 0.000000 Ho\n0.327685 0.672315 0.000000 Ho\n0.077685 0.577685 0.155370 Ho\n0.327685 0.327685 0.655370 Ho\n0.077685 0.922315 0.500000 Ho\n0.422315 0.577685 0.500000 Ho\n0.672315 0.672315 0.344630 Ho\n0.716317 0.980766 0.264449 Ho\n0.716317 0.451867 0.735551 Ho\n0.019234 0.283683 0.735551 Ho\n0.201867 0.966317 0.235551 Ho\n0.730766 0.966317 0.764449 Ho\n0.033683 0.798133 0.764449 Ho\n0.033683 0.269234 0.235551 Ho\n0.548133 0.283683 0.264449 Ho\n0.470730 0.845621 0.374891 Si\n0.470730 0.095839 0.625109 Si\n0.154379 0.529270 0.625109 Si\n0.845839 0.720730 0.125109 Si\n0.595621 0.720730 0.874891 Si\n0.279270 0.154161 0.874891 Si\n0.279270 0.404379 0.125109 Si\n0.904161 0.529270 0.374891 Si\n0.375000 0.979083 0.104083 S\n0.729083 0.125000 0.104083 S\n0.020917 0.625000 0.895917 S\n0.875000 0.270917 0.895917 S\n0.375000 0.270917 0.395917 S\n0.020917 0.125000 0.395917 S\n0.729083 0.625000 0.604083 S\n0.875000 0.979083 0.604083 S\n0.000000 0.000000 0.000000 S\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.549008 0.815868 0.266860 O\n0.549008 0.282147 0.733140 O\n0.184132 0.450992 0.733140 O\n0.032147 0.799008 0.233140 O\n0.565868 0.799008 0.766860 O\n0.200992 0.967853 0.766860 O\n0.200992 0.434132 0.233140 O\n0.717853 0.450992 0.266860 O\n0.524567 0.024567 0.500000 O\n0.774567 0.774567 0.000000 O\n0.225433 0.225433 0.000000 O\n0.975433 0.475433 0.500000 O\n0.209765 0.474986 0.017422 O\n0.457564 0.192343 0.982578 O\n0.525014 0.790235 0.982578 O\n0.942343 0.459765 0.234779 O\n0.224986 0.707564 0.765221 O\n0.540235 0.057657 0.765221 O\n0.292436 0.775014 0.234779 O\n0.807657 0.542436 0.017422 O\n0.540235 0.775014 0.482578 O\n0.292436 0.057657 0.517422 O\n0.224986 0.459765 0.517422 O\n0.807657 0.790235 0.265221 O\n0.525014 0.542436 0.734779 O\n0.209765 0.192343 0.734779 O\n0.457564 0.474986 0.265221 O\n0.942343 0.707564 0.482578 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ho",
"Si",
"S",
"O"
],
"chemical_system": "Ho-O-S-Si",
"density": 6.5817277260555365,
"density_atomic": 0.06862775294879078,
"volume": 932.5673251717282,
"volume_molar": 8.77508078181381,
"formula_full": "Ho16 Si8 S12 O28",
"formula_reduced": "Ho4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -513.5976165000001,
"energy_per_atom": -8.024962757812501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.3256165,
"band_gap": 2.619800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.257000Z",
"spacegroup": 141
},
{
"id": "mp-556729",
"created_at": "2022-09-04T14:43:05.652283Z",
"structure_string": "Ba12 Ti34 O80\n1.0\n8.642328 5.016623 0.000000\n-8.642328 5.016623 0.000000\n0.000000 2.980051 18.983807\nBa Ti O\n12 34 80\ndirect\n0.430886 0.863354 0.314952 Ba\n0.560181 0.710674 0.822687 Ba\n0.979239 0.162807 0.555657 Ba\n0.863354 0.430886 0.814952 Ba\n0.569114 0.136646 0.685048 Ba\n0.289326 0.439819 0.677313 Ba\n0.162807 0.979239 0.055657 Ba\n0.020761 0.837193 0.444343 Ba\n0.136646 0.569114 0.185048 Ba\n0.439819 0.289326 0.177313 Ba\n0.837193 0.020761 0.944343 Ba\n0.710674 0.560181 0.322687 Ba\n0.350385 0.708299 0.996502 Ti\n0.130169 0.818153 0.622789 Ti\n0.708299 0.350385 0.496502 Ti\n0.768487 0.619578 0.627787 Ti\n0.163697 0.324835 0.012683 Ti\n0.373101 0.175464 0.360349 Ti\n0.231513 0.380422 0.372213 Ti\n0.818153 0.130169 0.122789 Ti\n0.836303 0.675165 0.987317 Ti\n0.675165 0.836303 0.487317 Ti\n0.626899 0.824536 0.639651 Ti\n0.619578 0.768487 0.127787 Ti\n0.059880 0.940120 0.750000 Ti\n0.253470 0.746530 0.750000 Ti\n0.536194 0.043906 0.872914 Ti\n0.291701 0.649615 0.503498 Ti\n0.940120 0.059880 0.250000 Ti\n0.000000 0.500000 0.000000 Ti\n0.649615 0.291701 0.003498 Ti\n0.181847 0.869831 0.877211 Ti\n0.105561 0.894439 0.250000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.463806 0.956094 0.127086 Ti\n0.175464 0.373101 0.860349 Ti\n0.824536 0.626899 0.139651 Ti\n0.956094 0.463806 0.627086 Ti\n0.746530 0.253470 0.250000 Ti\n0.894439 0.105561 0.750000 Ti\n0.043906 0.536194 0.372914 Ti\n0.500000 0.500000 0.000000 Ti\n0.380422 0.231513 0.872213 Ti\n0.869831 0.181847 0.377211 Ti\n0.324835 0.163697 0.512683 Ti\n0.969632 0.655980 0.575254 O\n0.779061 0.464109 0.683523 O\n0.672281 0.185339 0.930285 O\n0.936601 0.297704 0.691333 O\n0.696554 0.184343 0.449242 O\n0.348848 0.510449 0.439500 O\n0.082349 0.119516 0.700529 O\n0.815657 0.303446 0.050758 O\n0.356709 0.531454 0.947665 O\n0.814661 0.327719 0.569715 O\n0.238913 0.014171 0.318810 O\n0.150582 0.987105 0.557732 O\n0.781520 0.441239 0.196282 O\n0.115796 0.628478 0.682008 O\n0.303446 0.815657 0.550758 O\n0.371522 0.884204 0.817992 O\n0.928679 0.253499 0.191685 O\n0.138201 0.487973 0.566736 O\n0.746501 0.071321 0.308315 O\n0.327719 0.814661 0.069715 O\n0.361139 0.384352 0.815207 O\n0.917651 0.880484 0.299471 O\n0.615648 0.638861 0.684793 O\n0.682548 0.675763 0.940817 O\n0.253499 0.928679 0.691685 O\n0.043478 0.375567 0.939190 O\n0.297704 0.936601 0.191333 O\n0.812255 0.778853 0.066857 O\n0.985829 0.761087 0.181190 O\n0.119516 0.082349 0.200529 O\n0.861799 0.512027 0.433264 O\n0.375567 0.043478 0.439190 O\n0.220939 0.535891 0.316477 O\n0.221147 0.187745 0.433143 O\n0.202047 0.044082 0.819771 O\n0.884204 0.371522 0.317992 O\n0.535891 0.220939 0.816477 O\n0.490788 0.150987 0.554968 O\n0.150987 0.490788 0.054968 O\n0.187745 0.221147 0.933143 O\n0.014171 0.238913 0.818810 O\n0.317452 0.324237 0.059183 O\n0.063399 0.702296 0.308667 O\n0.702296 0.063399 0.808667 O\n0.655980 0.969632 0.075254 O\n0.344020 0.030368 0.924746 O\n0.509212 0.849013 0.445032 O\n0.643291 0.468546 0.052335 O\n0.797953 0.955918 0.180229 O\n0.487973 0.138201 0.066736 O\n0.464109 0.779061 0.183523 O\n0.218480 0.558761 0.803718 O\n0.030368 0.344020 0.424746 O\n0.651152 0.489551 0.560500 O\n0.489551 0.651152 0.060500 O\n0.012895 0.849418 0.942268 O\n0.849418 0.012895 0.442268 O\n0.441239 0.781520 0.696282 O\n0.324237 0.317452 0.559183 O\n0.531454 0.356709 0.447665 O\n0.987105 0.150582 0.057732 O\n0.956522 0.624433 0.060810 O\n0.761087 0.985829 0.681190 O\n0.624433 0.956522 0.560810 O\n0.778853 0.812255 0.566857 O\n0.468546 0.643291 0.552335 O\n0.071321 0.746501 0.808315 O\n0.510449 0.348848 0.939500 O\n0.184343 0.696554 0.949242 O\n0.955918 0.797953 0.680229 O\n0.558761 0.218480 0.303718 O\n0.675763 0.682548 0.440817 O\n0.512027 0.861799 0.933264 O\n0.185339 0.672281 0.430285 O\n0.628478 0.115796 0.182008 O\n0.384352 0.361139 0.315207 O\n0.849013 0.509212 0.945032 O\n0.880484 0.917651 0.799471 O\n0.638861 0.615648 0.184793 O\n0.044082 0.202047 0.319771 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.595319519409856,
"density_atomic": 0.07654468313704633,
"volume": 1646.0973491053373,
"volume_molar": 7.867484080139049,
"formula_full": "Ba12 Ti34 O80",
"formula_reduced": "Ba6Ti17O40",
"formula_anonymous": "A6B17C40",
"energy": -1130.65457528,
"energy_per_atom": -8.97344901015873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1075.69457528,
"band_gap": 2.6199000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0322467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.641000Z",
"spacegroup": 15
},
{
"id": "mp-1110685",
"created_at": "2022-09-04T14:47:26.752957Z",
"structure_string": "Rb2 Y1 Cu1 Cl6\n1.0\n0.000000 5.214976 5.214976\n5.214976 0.000000 5.214976\n5.214976 5.214976 0.000000\nRb Y Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.753629 0.246371 0.246371 Cl\n0.246371 0.246371 0.753629 Cl\n0.246371 0.753629 0.753629 Cl\n0.246371 0.753629 0.246371 Cl\n0.753629 0.246371 0.753629 Cl\n0.753629 0.753629 0.246371 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Rb-Y",
"density": 3.1384295321433036,
"density_atomic": 0.035254378433271616,
"volume": 283.652710511623,
"volume_molar": 17.081965496565257,
"formula_full": "Rb2 Y1 Cu1 Cl6",
"formula_reduced": "Rb2YCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.96768969,
"energy_per_atom": -4.496768969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.28368969,
"band_gap": 2.6201,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.934000Z",
"spacegroup": 225
},
{
"id": "mp-776043",
"created_at": "2022-09-04T14:45:12.083140Z",
"structure_string": "Na1 Li3 Ti2 Cr2 P6 O24\n1.0\n7.808131 -4.238135 0.000000\n7.808131 4.238135 0.000000\n5.507736 0.000000 6.970907\nNa Li Ti Cr P O\n1 3 2 2 6 24\ndirect\n0.005777 0.005777 0.005777 Na\n0.275045 0.906098 0.653012 Li\n0.653012 0.275045 0.906098 Li\n0.906098 0.653012 0.275045 Li\n0.358434 0.358434 0.358434 Ti\n0.144225 0.144225 0.144225 Ti\n0.854391 0.854391 0.854391 Cr\n0.649674 0.649674 0.649674 Cr\n0.246108 0.538396 0.968988 P\n0.033651 0.754378 0.460079 P\n0.460079 0.033651 0.754378 P\n0.538396 0.968988 0.246108 P\n0.968988 0.246108 0.538396 P\n0.754378 0.460079 0.033651 P\n0.464312 0.850364 0.765860 O\n0.765860 0.464312 0.850364 O\n0.190289 0.383820 0.000975 O\n0.114391 0.745874 0.883385 O\n0.850364 0.765860 0.464312 O\n0.259256 0.108082 0.897997 O\n0.004271 0.800757 0.616639 O\n0.454562 0.511560 0.827144 O\n0.186526 0.548901 0.470612 O\n0.616639 0.004271 0.800757 O\n0.108082 0.897997 0.259256 O\n0.470612 0.186526 0.548901 O\n0.511560 0.827144 0.454562 O\n0.883385 0.114391 0.745874 O\n0.383820 0.000975 0.190289 O\n0.827144 0.454562 0.511560 O\n0.548901 0.470612 0.186526 O\n0.000975 0.190289 0.383820 O\n0.745874 0.883385 0.114391 O\n0.168452 0.210217 0.523184 O\n0.897997 0.259256 0.108082 O\n0.800757 0.616639 0.004271 O\n0.210217 0.523184 0.168452 O\n0.523184 0.168452 0.210217 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Na-O-P-Ti",
"density": 2.927484195549238,
"density_atomic": 0.08236494915587703,
"volume": 461.36129979373106,
"volume_molar": 7.311533390985282,
"formula_full": "Na1 Li3 Ti2 Cr2 P6 O24",
"formula_reduced": "NaLi3Ti2Cr2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -300.39978696,
"energy_per_atom": -7.905257551578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.91378696,
"band_gap": 2.6201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.136000Z",
"spacegroup": 146
},
{
"id": "mp-1220331",
"created_at": "2022-09-04T14:41:31.534206Z",
"structure_string": "Nd2 Mg4 Ta2 O12\n1.0\n-5.076948 -0.304273 -5.238668\n4.772675 -4.772675 0.000000\n-5.381221 -5.381221 0.000000\nNd Mg Ta O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.723104 0.861552 0.388448 O\n0.161806 0.580903 0.669097 O\n0.240446 0.835163 0.946263 O\n0.240446 0.405283 0.313290 O\n0.240446 0.405283 0.946263 O\n0.240446 0.835163 0.313290 O\n0.276896 0.138448 0.611552 O\n0.838194 0.419097 0.330903 O\n0.759554 0.164837 0.053737 O\n0.759554 0.594717 0.686710 O\n0.759554 0.594717 0.053737 O\n0.759554 0.164837 0.686710 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Nd",
"Mg",
"Ta",
"O"
],
"chemical_system": "Mg-Nd-O-Ta",
"density": 5.798225546574071,
"density_atomic": 0.07432525947579623,
"volume": 269.08752342146795,
"volume_molar": 8.102414714019384,
"formula_full": "Nd2 Mg4 Ta2 O12",
"formula_reduced": "NdMg2TaO6",
"formula_anonymous": "ABC2D6",
"energy": -162.54956235000003,
"energy_per_atom": -8.1274781175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.30556235,
"band_gap": 2.6203,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.075000Z",
"spacegroup": 74
},
{
"id": "mp-756847",
"created_at": "2022-09-04T14:47:19.887810Z",
"structure_string": "Li12 V2 Fe2 P4 C4 O28\n1.0\n0.486157 4.993452 -0.000406\n-8.537231 -0.154483 6.540869\n8.538080 0.153288 6.541917\nLi V Fe P C O\n12 2 2 4 4 28\ndirect\n0.796176 0.072362 0.177698 Li\n0.796197 0.572320 0.677647 Li\n0.204404 0.926672 0.823380 Li\n0.203656 0.426794 0.323251 Li\n0.266768 0.873725 0.150941 Li\n0.267363 0.373469 0.650942 Li\n0.267404 0.099143 0.376559 Li\n0.266943 0.599190 0.876275 Li\n0.731725 0.896897 0.620550 Li\n0.729908 0.396505 0.120630 Li\n0.731907 0.129442 0.853088 Li\n0.730110 0.629382 0.353498 Li\n0.790654 0.711865 0.038092 V\n0.791515 0.212050 0.537958 V\n0.210603 0.789801 0.459889 Fe\n0.210797 0.290001 0.960104 Fe\n0.731977 0.919815 0.330334 P\n0.732013 0.419641 0.830186 P\n0.269682 0.080271 0.669657 P\n0.268376 0.580274 0.169675 P\n0.670010 0.356971 0.393052 C\n0.670471 0.856973 0.893028 C\n0.328424 0.643085 0.606685 C\n0.328385 0.143359 0.106962 C\n0.918281 0.342313 0.407730 O\n0.918577 0.842152 0.907908 O\n0.396420 0.072193 0.177896 O\n0.396445 0.572112 0.677827 O\n0.486315 0.296026 0.453919 O\n0.486276 0.796098 0.953731 O\n0.168822 0.162021 0.588022 O\n0.168103 0.662127 0.087976 O\n0.417723 0.909569 0.340789 O\n0.417748 0.409209 0.840440 O\n0.582835 0.090749 0.659175 O\n0.581526 0.590597 0.159324 O\n0.830051 0.837666 0.412537 O\n0.830073 0.337372 0.912276 O\n0.512140 0.703871 0.545365 O\n0.512095 0.204809 0.046298 O\n0.606188 0.928300 0.821822 O\n0.605091 0.428221 0.321875 O\n0.079911 0.656778 0.593408 O\n0.079870 0.156538 0.093163 O\n0.840182 0.880160 0.186342 O\n0.840794 0.380311 0.686260 O\n0.840875 0.063753 0.369713 O\n0.840361 0.563646 0.869830 O\n0.162854 0.121388 0.814642 O\n0.161243 0.621390 0.314615 O\n0.162694 0.935289 0.628516 O\n0.161040 0.435344 0.128513 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P-V",
"density": 2.734262059184135,
"density_atomic": 0.09339559365140793,
"volume": 556.7714489195937,
"volume_molar": 6.447992377967199,
"formula_full": "Li12 V2 Fe2 P4 C4 O28",
"formula_reduced": "Li6VFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -379.23432868,
"energy_per_atom": -7.292967859230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.08632868,
"band_gap": 2.6203000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0187634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.006000Z",
"spacegroup": 6
},
{
"id": "mp-1246521",
"created_at": "2022-09-04T14:40:21.564875Z",
"structure_string": "Ge14 Pb2 N20\n1.0\n7.323315 0.000000 0.015768\n0.000000 7.129622 0.000000\n-2.799902 0.000000 9.957371\nGe Pb N\n14 2 20\ndirect\n0.542456 0.971180 0.827535 Ge\n0.542456 0.028820 0.327535 Ge\n0.353713 0.026799 0.018935 Ge\n0.353713 0.973201 0.518935 Ge\n0.110352 0.395591 0.079537 Ge\n0.110352 0.604409 0.579537 Ge\n0.666213 0.369048 0.995063 Ge\n0.666213 0.630952 0.495063 Ge\n0.853345 0.627622 0.812914 Ge\n0.853345 0.372378 0.312914 Ge\n0.297282 0.619289 0.887489 Ge\n0.297282 0.380711 0.387489 Ge\n0.486675 0.370135 0.691650 Ge\n0.486675 0.629865 0.191650 Ge\n0.923199 0.049781 0.587611 Pb\n0.923199 0.950219 0.087611 Pb\n0.769440 0.853598 0.856650 N\n0.769440 0.146402 0.356650 N\n0.574232 0.128083 0.979686 N\n0.574232 0.871917 0.479686 N\n0.323263 0.871832 0.867694 N\n0.323263 0.128168 0.367694 N\n0.144017 0.157017 0.024869 N\n0.144017 0.842983 0.524869 N\n0.284671 0.499408 0.728045 N\n0.284671 0.500592 0.228045 N\n0.452505 0.114468 0.674517 N\n0.452505 0.885532 0.174517 N\n0.885429 0.375192 0.135120 N\n0.885429 0.624808 0.635120 N\n0.079752 0.585690 0.946141 N\n0.079752 0.414310 0.446141 N\n0.704430 0.419358 0.827500 N\n0.704430 0.580642 0.327500 N\n0.491328 0.531112 0.028343 N\n0.491328 0.468888 0.528343 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"N"
],
"chemical_system": "Ge-N-Pb",
"density": 5.463144812197419,
"density_atomic": 0.06920233283065552,
"volume": 520.2136767281431,
"volume_molar": 8.702222184816707,
"formula_full": "Ge14 Pb2 N20",
"formula_reduced": "Ge7PbN10",
"formula_anonymous": "AB7C10",
"energy": -244.30636216,
"energy_per_atom": -6.7862878377777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.08636216,
"band_gap": 2.6204,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.220000Z",
"spacegroup": 7
},
{
"id": "mp-772630",
"created_at": "2022-09-04T14:41:36.517751Z",
"structure_string": "Li12 V4 B8 O24\n1.0\n6.502101 0.000000 0.000000\n0.000000 8.222948 0.000000\n0.000000 4.125090 8.588027\nLi V B O\n12 4 8 24\ndirect\n0.254903 0.410381 0.981624 Li\n0.951555 0.278779 0.171466 Li\n0.754903 0.589619 0.518376 Li\n0.722052 0.164199 0.034669 Li\n0.548445 0.278779 0.671466 Li\n0.222052 0.835801 0.465331 Li\n0.777948 0.164199 0.534669 Li\n0.451555 0.721221 0.328534 Li\n0.277948 0.835801 0.965331 Li\n0.245097 0.410381 0.481624 Li\n0.048445 0.721221 0.828534 Li\n0.745097 0.589619 0.018376 Li\n0.460943 0.183149 0.314544 V\n0.039057 0.183149 0.814544 V\n0.960943 0.816851 0.185456 V\n0.539057 0.816851 0.685456 V\n0.345515 0.541795 0.688946 B\n0.845515 0.458205 0.811054 B\n0.832486 0.933033 0.381489 B\n0.332486 0.066967 0.118511 B\n0.667514 0.933033 0.881489 B\n0.167514 0.066967 0.618511 B\n0.154485 0.541795 0.188946 B\n0.654485 0.458205 0.311054 B\n0.786847 0.626164 0.791729 O\n0.303682 0.621460 0.788171 O\n0.464071 0.657188 0.560908 O\n0.964071 0.342812 0.939092 O\n0.803682 0.378540 0.711829 O\n0.694716 0.984069 0.466087 O\n0.449437 0.221138 0.063372 O\n0.286847 0.373836 0.708271 O\n0.857116 0.035607 0.223605 O\n0.357116 0.964393 0.276395 O\n0.949437 0.778862 0.436628 O\n0.194716 0.015931 0.033913 O\n0.805284 0.984069 0.966087 O\n0.050563 0.221138 0.563372 O\n0.642884 0.035607 0.723605 O\n0.142884 0.964393 0.776395 O\n0.713153 0.626164 0.291729 O\n0.550563 0.778862 0.936628 O\n0.305284 0.015931 0.533913 O\n0.196318 0.621460 0.288171 O\n0.035929 0.657188 0.060908 O\n0.535929 0.342812 0.439092 O\n0.696318 0.378540 0.211829 O\n0.213153 0.373836 0.208271 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.73952453955804,
"density_atomic": 0.10453616920045469,
"volume": 459.17121669110503,
"volume_molar": 5.7608202080297835,
"formula_full": "Li12 V4 B8 O24",
"formula_reduced": "Li3V(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -356.45040945,
"energy_per_atom": -7.426050196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.16240945,
"band_gap": 2.6206000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.781000Z",
"spacegroup": 14
},
{
"id": "mp-1209362",
"created_at": "2022-09-04T14:39:42.076123Z",
"structure_string": "Rb4 Gd8 Cl28\n1.0\n7.067613 0.000000 0.000000\n0.000000 12.861102 0.000000\n0.000000 0.000000 13.249689\nRb Gd Cl\n4 8 28\ndirect\n0.250000 0.804909 0.042021 Rb\n0.750000 0.195091 0.957979 Rb\n0.750000 0.304909 0.457979 Rb\n0.250000 0.695091 0.542021 Rb\n0.250000 0.459942 0.236611 Gd\n0.750000 0.540058 0.763389 Gd\n0.750000 0.959942 0.263389 Gd\n0.250000 0.040058 0.736611 Gd\n0.250000 0.157104 0.249615 Gd\n0.750000 0.842896 0.750385 Gd\n0.750000 0.657104 0.250385 Gd\n0.250000 0.342896 0.749615 Gd\n0.009038 0.306282 0.173878 Cl\n0.990962 0.693718 0.826122 Cl\n0.990962 0.806282 0.326122 Cl\n0.509038 0.693718 0.826122 Cl\n0.009038 0.193718 0.673878 Cl\n0.490962 0.306282 0.173878 Cl\n0.490962 0.193718 0.673878 Cl\n0.509038 0.806282 0.326122 Cl\n0.009797 0.577937 0.119456 Cl\n0.990203 0.422063 0.880544 Cl\n0.990203 0.077937 0.380544 Cl\n0.509797 0.422063 0.880544 Cl\n0.009797 0.922063 0.619456 Cl\n0.490203 0.577937 0.119456 Cl\n0.490203 0.922063 0.619456 Cl\n0.509797 0.077937 0.380544 Cl\n0.010319 0.039164 0.130725 Cl\n0.989681 0.960836 0.869275 Cl\n0.989681 0.539164 0.369275 Cl\n0.510319 0.960836 0.869275 Cl\n0.010319 0.460836 0.630725 Cl\n0.489681 0.039164 0.130725 Cl\n0.489681 0.460836 0.630725 Cl\n0.510319 0.539164 0.369275 Cl\n0.250000 0.312587 0.394217 Cl\n0.750000 0.687413 0.605783 Cl\n0.750000 0.812587 0.105783 Cl\n0.250000 0.187413 0.894217 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Gd",
"Cl"
],
"chemical_system": "Cl-Gd-Rb",
"density": 3.574542635480194,
"density_atomic": 0.03321263734083218,
"volume": 1204.3608458285041,
"volume_molar": 18.13207634852978,
"formula_full": "Rb4 Gd8 Cl28",
"formula_reduced": "RbGd2Cl7",
"formula_anonymous": "AB2C7",
"energy": -275.79880733,
"energy_per_atom": -6.89497018325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.60680733,
"band_gap": 2.6207,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.562000Z",
"spacegroup": 62
},
{
"id": "mp-1203895",
"created_at": "2022-09-04T14:40:37.529316Z",
"structure_string": "K2 Mo4 H58 C18 O22\n1.0\n8.435220 0.000000 0.000000\n2.632924 9.786257 0.000000\n1.552030 4.441744 14.601616\nK Mo H C O\n2 4 58 18 22\ndirect\n0.944368 0.967985 0.653289 K\n0.055632 0.032015 0.346711 K\n0.409018 0.018934 0.720179 Mo\n0.590982 0.981066 0.279821 Mo\n0.302709 0.732029 0.806351 Mo\n0.697291 0.267971 0.193649 Mo\n0.171848 0.157387 0.535408 H\n0.828152 0.842613 0.464592 H\n0.750568 0.356960 0.772028 H\n0.249432 0.643040 0.227972 H\n0.639855 0.207744 0.718389 H\n0.360145 0.792256 0.281611 H\n0.909104 0.341380 0.686410 H\n0.090896 0.658620 0.313590 H\n0.703380 0.436813 0.653984 H\n0.296620 0.563187 0.346016 H\n0.369867 0.262378 0.880998 H\n0.630133 0.737622 0.119002 H\n0.381832 0.074227 0.917208 H\n0.618168 0.925773 0.082792 H\n0.564455 0.137556 0.886703 H\n0.435545 0.862444 0.113297 H\n0.091991 0.367122 0.414375 H\n0.908009 0.632878 0.585625 H\n0.905106 0.317055 0.414616 H\n0.094894 0.682945 0.585384 H\n0.953012 0.362059 0.511287 H\n0.046988 0.637941 0.488713 H\n0.286418 0.378197 0.522496 H\n0.713582 0.621803 0.477504 H\n0.291655 0.365290 0.641775 H\n0.708345 0.634710 0.358225 H\n0.475118 0.304704 0.582122 H\n0.524882 0.695296 0.417878 H\n0.161421 0.979632 0.919795 H\n0.838579 0.020368 0.080205 H\n0.056289 0.137064 0.836984 H\n0.943711 0.862936 0.163016 H\n0.973380 0.983003 0.874580 H\n0.026620 0.016997 0.125420 H\n0.654939 0.863907 0.903514 H\n0.345061 0.136093 0.096486 H\n0.592267 0.700703 0.953016 H\n0.407733 0.299297 0.046984 H\n0.692718 0.732548 0.842663 H\n0.307282 0.267452 0.157337 H\n0.532856 0.777355 0.603098 H\n0.467144 0.222645 0.396902 H\n0.339791 0.746964 0.585924 H\n0.660209 0.253036 0.414076 H\n0.383541 0.917942 0.531355 H\n0.616459 0.082058 0.468645 H\n0.146481 0.664554 0.061652 H\n0.853519 0.335446 0.938348 H\n0.353549 0.570738 0.047989 H\n0.646451 0.429262 0.952011 H\n0.298630 0.761716 0.011211 H\n0.701370 0.238284 0.988789 H\n0.145391 0.469216 0.790107 H\n0.854609 0.530784 0.209893 H\n0.053252 0.548147 0.878334 H\n0.946748 0.451853 0.121666 H\n0.939088 0.577203 0.778631 H\n0.060912 0.422797 0.221369 H\n0.778884 0.343520 0.703147 C\n0.221116 0.656480 0.296853 C\n0.434146 0.159160 0.869853 C\n0.565854 0.840840 0.130147 C\n0.004707 0.309378 0.458059 C\n0.995293 0.690622 0.541941 C\n0.341759 0.312380 0.588550 C\n0.658241 0.687620 0.411450 C\n0.088093 0.019404 0.857329 C\n0.911907 0.980596 0.142671 C\n0.605736 0.782917 0.888383 C\n0.394264 0.217083 0.111617 C\n0.400697 0.826387 0.593653 C\n0.599303 0.173613 0.406347 C\n0.256254 0.665362 0.016055 C\n0.743746 0.334638 0.983945 C\n0.061429 0.564961 0.803704 C\n0.938571 0.435039 0.196296 C\n0.611511 0.963380 0.684707 O\n0.388489 0.036620 0.315293 O\n0.418993 0.168075 0.776774 O\n0.581007 0.831925 0.223226 O\n0.308607 0.174623 0.610979 O\n0.691393 0.825377 0.389021 O\n0.173149 0.969153 0.784203 O\n0.826851 0.030847 0.215797 O\n0.449322 0.848603 0.847658 O\n0.550678 0.151397 0.152342 O\n0.328549 0.873447 0.670280 O\n0.671451 0.126553 0.329720 O\n0.472811 0.601575 0.790732 O\n0.527189 0.398425 0.209268 O\n0.214282 0.662261 0.929956 O\n0.785718 0.337739 0.070044 O\n0.119300 0.688895 0.757494 O\n0.880700 0.311105 0.242506 O\n0.753239 0.211824 0.697974 O\n0.246761 0.788176 0.302026 O\n0.081123 0.161050 0.497197 O\n0.918877 0.838950 0.502803 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"K",
"Mo",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-Mo-O",
"density": 1.4996920368860571,
"density_atomic": 0.08628183753275265,
"volume": 1205.3521688214107,
"volume_molar": 6.979615794244055,
"formula_full": "K2 Mo4 H58 C18 O22",
"formula_reduced": "KMo2H29C9O11",
"formula_anonymous": "AB2C9D11E29",
"energy": -589.1731991400001,
"energy_per_atom": -5.665126914807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.25119914,
"band_gap": 2.6207000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1121222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.023000Z",
"spacegroup": 2
}
]
}