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_full&page=10401",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10399",
"results": [
{
"id": "mp-567638",
"created_at": "2022-09-04T14:40:16.473759Z",
"structure_string": "Ta4 Pt12\n1.0\n5.612048 0.000000 0.000000\n0.000000 4.936813 0.000000\n0.000000 1.727357 9.235969\nTa Pt\n4 12\ndirect\n0.250000 0.376808 0.877995 Ta\n0.750000 0.623192 0.122005 Ta\n0.250000 0.214377 0.372739 Ta\n0.750000 0.785623 0.627261 Ta\n0.250000 0.611308 0.124154 Pt\n0.750000 0.388692 0.875846 Pt\n0.250000 0.793488 0.627090 Pt\n0.750000 0.206512 0.372910 Pt\n0.498420 0.876474 0.874296 Pt\n0.998420 0.123526 0.125704 Pt\n0.501580 0.123526 0.125704 Pt\n0.001580 0.876474 0.874296 Pt\n0.500985 0.708529 0.376467 Pt\n0.000985 0.291471 0.623533 Pt\n0.499015 0.291471 0.623533 Pt\n0.999015 0.708529 0.376467 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ta",
"Pt"
],
"chemical_system": "Pt-Ta",
"density": 19.88843672346732,
"density_atomic": 0.06252726924805245,
"volume": 255.88835387207246,
"volume_molar": 9.631223036639446,
"formula_full": "Ta4 Pt12",
"formula_reduced": "TaPt3",
"formula_anonymous": "AB3",
"energy": -131.63532405,
"energy_per_atom": -8.227207753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.63532405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.23e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.352000Z",
"spacegroup": 11
},
{
"id": "mp-14474",
"created_at": "2022-09-04T14:40:29.596155Z",
"structure_string": "Ta4 Pt2 Se14\n1.0\n1.786945 7.848122 0.000000\n-1.786945 7.848122 0.000000\n0.000000 6.304355 17.919228\nTa Pt Se\n4 2 14\ndirect\n0.839165 0.839165 0.398442 Ta\n0.160835 0.160835 0.601558 Ta\n0.234827 0.234827 0.906870 Ta\n0.765173 0.765173 0.093130 Ta\n0.301542 0.301542 0.210614 Pt\n0.698458 0.698458 0.789386 Pt\n0.266934 0.266934 0.693041 Se\n0.733066 0.733066 0.306959 Se\n0.205629 0.205629 0.447937 Se\n0.794371 0.794371 0.552063 Se\n0.546388 0.546388 0.582223 Se\n0.453612 0.453612 0.417777 Se\n0.652624 0.652624 0.009968 Se\n0.347376 0.347376 0.990032 Se\n0.413530 0.413530 0.293343 Se\n0.586470 0.586470 0.706657 Se\n0.904565 0.904565 0.129779 Se\n0.095435 0.095435 0.870221 Se\n0.155540 0.155540 0.170745 Se\n0.844460 0.844460 0.829255 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ta",
"Pt",
"Se"
],
"chemical_system": "Pt-Se-Ta",
"density": 7.332606221569608,
"density_atomic": 0.03979273350406418,
"volume": 502.6043259369785,
"volume_molar": 15.133769986887017,
"formula_full": "Ta4 Pt2 Se14",
"formula_reduced": "Ta2PtSe7",
"formula_anonymous": "AB2C7",
"energy": -127.54781739,
"energy_per_atom": -6.3773908695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.93981739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.575000Z",
"spacegroup": 12
},
{
"id": "mp-560046",
"created_at": "2022-09-04T14:42:15.364280Z",
"structure_string": "Ta4 Pt6 S16\n1.0\n3.489975 0.000000 0.000000\n0.000000 10.539517 0.000000\n0.000000 0.000000 14.691202\nTa Pt S\n4 6 16\ndirect\n0.500000 0.206429 0.119647 Ta\n0.500000 0.293571 0.619647 Ta\n0.500000 0.793571 0.880353 Ta\n0.500000 0.706429 0.380353 Ta\n0.000000 0.870212 0.279771 Pt\n0.000000 0.129788 0.720229 Pt\n0.000000 0.370212 0.220229 Pt\n0.000000 0.629788 0.779771 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.059490 0.622784 S\n0.000000 0.223929 0.997472 S\n0.500000 0.440510 0.122784 S\n0.000000 0.459743 0.657104 S\n0.000000 0.276071 0.497472 S\n0.000000 0.959743 0.842896 S\n0.000000 0.723929 0.502528 S\n0.000000 0.040257 0.157104 S\n0.500000 0.746991 0.215483 S\n0.000000 0.540257 0.342896 S\n0.500000 0.559490 0.877216 S\n0.500000 0.246991 0.284517 S\n0.000000 0.776071 0.002528 S\n0.500000 0.253009 0.784517 S\n0.500000 0.753009 0.715483 S\n0.500000 0.940510 0.377216 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"Pt",
"S"
],
"chemical_system": "Pt-S-Ta",
"density": 7.3975066878631655,
"density_atomic": 0.04811416942128037,
"volume": 540.381353616394,
"volume_molar": 12.516356059835616,
"formula_full": "Ta4 Pt6 S16",
"formula_reduced": "Ta2Pt3S8",
"formula_anonymous": "A2B3C8",
"energy": -177.40294102,
"energy_per_atom": -6.823190039230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.35494102,
"band_gap": 0.6797000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.501000Z",
"spacegroup": 55
},
{
"id": "mp-4425",
"created_at": "2022-09-04T14:44:48.805190Z",
"structure_string": "Ta4 Pt6 Se16\n1.0\n3.617576 0.000000 0.000000\n0.000000 11.209041 0.000000\n0.000000 0.000000 15.444093\nTa Pt Se\n4 6 16\ndirect\n0.500000 0.694563 0.373770 Ta\n0.500000 0.305437 0.626230 Ta\n0.500000 0.194563 0.126230 Ta\n0.500000 0.805437 0.873770 Ta\n0.000000 0.849039 0.275508 Pt\n0.000000 0.150961 0.724492 Pt\n0.000000 0.349039 0.224492 Pt\n0.000000 0.650961 0.775508 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.926048 0.372080 Se\n0.500000 0.073952 0.627920 Se\n0.500000 0.426048 0.127920 Se\n0.500000 0.573952 0.872080 Se\n0.500000 0.726955 0.207605 Se\n0.500000 0.273045 0.792395 Se\n0.500000 0.226955 0.292395 Se\n0.500000 0.773045 0.707605 Se\n0.000000 0.526170 0.341384 Se\n0.000000 0.473830 0.658616 Se\n0.000000 0.779700 0.997193 Se\n0.000000 0.220300 0.002807 Se\n0.000000 0.279700 0.502807 Se\n0.000000 0.720300 0.497193 Se\n0.000000 0.973830 0.841384 Se\n0.000000 0.026170 0.158616 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ta",
"Pt",
"Se"
],
"chemical_system": "Pt-Se-Ta",
"density": 8.372695892133736,
"density_atomic": 0.04151689047238825,
"volume": 626.251140298956,
"volume_molar": 14.505278915349313,
"formula_full": "Ta4 Pt6 Se16",
"formula_reduced": "Ta2Pt3Se8",
"formula_anonymous": "A2B3C8",
"energy": -163.83178186,
"energy_per_atom": -6.3012223792307696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.27978186,
"band_gap": 0.6803000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.914000Z",
"spacegroup": 55
},
{
"id": "mp-1103212",
"created_at": "2022-09-04T14:45:26.651154Z",
"structure_string": "Ta4 Rh8\n1.0\n4.149817 0.000000 0.000000\n0.000000 5.478409 0.000000\n0.000000 0.000000 8.177738\nTa Rh\n4 8\ndirect\n0.250000 0.327711 0.894859 Ta\n0.250000 0.827711 0.605141 Ta\n0.750000 0.672289 0.105141 Ta\n0.750000 0.172289 0.394859 Ta\n0.250000 0.345085 0.568970 Rh\n0.250000 0.845085 0.931030 Rh\n0.750000 0.654915 0.431030 Rh\n0.750000 0.154915 0.068970 Rh\n0.250000 0.428385 0.223803 Rh\n0.250000 0.928385 0.276197 Rh\n0.750000 0.571615 0.776197 Rh\n0.750000 0.071615 0.723803 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ta",
"Rh"
],
"chemical_system": "Rh-Ta",
"density": 13.817605610878438,
"density_atomic": 0.06454530480357572,
"volume": 185.91592427239132,
"volume_molar": 9.330098879115344,
"formula_full": "Ta4 Rh8",
"formula_reduced": "TaRh2",
"formula_anonymous": "AB2",
"energy": -113.19833799,
"energy_per_atom": -9.4331948325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.19833799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.075000Z",
"spacegroup": 62
},
{
"id": "mp-560884",
"created_at": "2022-09-04T14:48:07.381358Z",
"structure_string": "Ta4 S4 Cl28 O4\n1.0\n7.694843 0.000000 0.000000\n0.000000 9.623648 0.000000\n0.000000 0.000000 17.020024\nTa S Cl O\n4 4 28 4\ndirect\n0.499844 0.750000 0.364939 Ta\n0.500156 0.250000 0.635061 Ta\n0.000156 0.750000 0.864939 Ta\n0.999844 0.250000 0.135061 Ta\n0.666247 0.250000 0.838973 S\n0.333753 0.750000 0.161027 S\n0.833753 0.250000 0.338973 S\n0.166247 0.750000 0.661027 S\n0.516628 0.413894 0.878254 Cl\n0.483372 0.586106 0.121746 Cl\n0.478847 0.991630 0.350806 Cl\n0.241843 0.250000 0.216975 Cl\n0.516628 0.086106 0.878254 Cl\n0.717171 0.250000 0.082370 Cl\n0.978847 0.491630 0.149194 Cl\n0.021153 0.508370 0.850806 Cl\n0.483372 0.913894 0.121746 Cl\n0.853334 0.750000 0.980250 Cl\n0.146666 0.250000 0.019750 Cl\n0.521153 0.008370 0.649194 Cl\n0.021153 0.991630 0.850806 Cl\n0.016628 0.586106 0.621746 Cl\n0.521153 0.491630 0.649194 Cl\n0.282829 0.750000 0.917630 Cl\n0.741843 0.750000 0.283025 Cl\n0.016628 0.913894 0.621746 Cl\n0.983372 0.413894 0.378254 Cl\n0.217171 0.750000 0.417630 Cl\n0.353334 0.250000 0.519750 Cl\n0.646666 0.750000 0.480250 Cl\n0.258157 0.250000 0.716975 Cl\n0.978847 0.008370 0.149194 Cl\n0.758157 0.750000 0.783025 Cl\n0.478847 0.508370 0.350806 Cl\n0.983372 0.086106 0.378254 Cl\n0.782829 0.250000 0.582370 Cl\n0.158171 0.750000 0.747644 O\n0.841830 0.250000 0.252356 O\n0.658170 0.250000 0.752356 O\n0.341829 0.750000 0.247644 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ta",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ta",
"density": 2.5147490099348992,
"density_atomic": 0.0317365950440093,
"volume": 1260.374654071484,
"volume_molar": 18.97538394288696,
"formula_full": "Ta4 S4 Cl28 O4",
"formula_reduced": "TaSCl7O",
"formula_anonymous": "ABCD7",
"energy": -197.48525065,
"energy_per_atom": -4.937131266250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.54525065,
"band_gap": 2.8496,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.132000Z",
"spacegroup": 62
},
{
"id": "mp-1246328",
"created_at": "2022-09-04T14:46:36.483824Z",
"structure_string": "Ta4 S4 N4\n1.0\n5.408762 0.000000 0.056982\n0.000000 5.618281 0.000000\n-0.879000 0.000000 5.420956\nTa S N\n4 4 4\ndirect\n0.348833 0.480273 0.721766 Ta\n0.651167 0.980273 0.778234 Ta\n0.651167 0.519727 0.278234 Ta\n0.348833 0.019727 0.221766 Ta\n0.097991 0.120758 0.798785 S\n0.902009 0.620758 0.701215 S\n0.902009 0.879242 0.201215 S\n0.097991 0.379242 0.298785 S\n0.442511 0.736642 0.995954 N\n0.557489 0.236642 0.504046 N\n0.557489 0.263358 0.004046 N\n0.442511 0.763358 0.495954 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"S",
"N"
],
"chemical_system": "N-S-Ta",
"density": 9.138058645322152,
"density_atomic": 0.07272149228839513,
"volume": 165.01311541313015,
"volume_molar": 8.281101735533294,
"formula_full": "Ta4 S4 N4",
"formula_reduced": "TaSN",
"formula_anonymous": "ABC",
"energy": -110.76856303,
"energy_per_atom": -9.230713585833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.31256303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.811000Z",
"spacegroup": 14
},
{
"id": "mp-559724",
"created_at": "2022-09-04T14:47:34.230542Z",
"structure_string": "Ta4 S9 Br8\n1.0\n-6.717777 6.717777 3.792420\n6.717777 -6.717777 3.792420\n6.717777 6.717777 -3.792420\nTa S Br\n4 9 8\ndirect\n0.242328 0.066790 0.175538 Ta\n0.066790 0.891252 0.824462 Ta\n0.891252 0.066790 0.824462 Ta\n0.066790 0.242328 0.175538 Ta\n0.881460 0.881460 0.623088 S\n0.258371 0.881460 0.000000 S\n0.258371 0.258371 0.376912 S\n0.711373 0.970809 0.000000 S\n0.167969 0.167969 0.000000 S\n0.711373 0.711373 0.740563 S\n0.970809 0.970809 0.259437 S\n0.881460 0.258371 0.000000 S\n0.970809 0.711373 0.000000 S\n0.159402 0.384857 0.774545 Br\n0.610312 0.384857 0.225455 Br\n0.279154 0.933344 0.345810 Br\n0.384857 0.610312 0.225455 Br\n0.933344 0.587534 0.654190 Br\n0.587534 0.933344 0.654190 Br\n0.384857 0.159402 0.774545 Br\n0.933344 0.279154 0.345810 Br\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ta",
"S",
"Br"
],
"chemical_system": "Br-S-Ta",
"density": 4.006163098043026,
"density_atomic": 0.030675504140513406,
"volume": 684.5853259267259,
"volume_molar": 19.631758071243908,
"formula_full": "Ta4 S9 Br8",
"formula_reduced": "Ta4S9Br8",
"formula_anonymous": "A4B8C9",
"energy": -123.8819313,
"energy_per_atom": -5.899139585714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.0829313,
"band_gap": 1.2971,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.069000Z",
"spacegroup": 107
},
{
"id": "mp-759172",
"created_at": "2022-09-04T14:42:06.942303Z",
"structure_string": "Ta4 Sb12 O32\n1.0\n5.578798 0.000000 0.000000\n-0.002431 4.961089 0.000000\n-0.017892 -0.001721 23.912634\nTa Sb O\n4 12 32\ndirect\n0.870679 0.996949 0.427683 Ta\n0.634572 0.502568 0.177787 Ta\n0.370352 0.502485 0.427629 Ta\n0.365476 0.497363 0.927730 Ta\n0.017774 0.451816 0.302227 Sb\n0.018260 0.456988 0.802114 Sb\n0.865730 0.997798 0.926883 Sb\n0.633830 0.500599 0.677862 Sb\n0.483017 0.953387 0.052273 Sb\n0.485325 0.955055 0.552499 Sb\n0.520119 0.048314 0.302443 Sb\n0.516113 0.043488 0.802325 Sb\n0.134145 0.002741 0.177041 Sb\n0.133868 0.999520 0.677747 Sb\n0.983045 0.546059 0.051951 Sb\n0.985098 0.544592 0.552554 Sb\n0.918946 0.289607 0.149385 O\n0.921923 0.295314 0.648272 O\n0.856097 0.789748 0.706488 O\n0.862561 0.784873 0.203785 O\n0.845065 0.165238 0.349141 O\n0.843834 0.163032 0.847739 O\n0.821530 0.837468 0.505022 O\n0.820335 0.841222 0.004776 O\n0.680111 0.341894 0.254397 O\n0.679073 0.342964 0.755167 O\n0.657865 0.661165 0.598767 O\n0.656132 0.664442 0.098600 O\n0.637345 0.283700 0.952108 O\n0.631709 0.279706 0.452372 O\n0.576462 0.788459 0.400825 O\n0.578566 0.791093 0.900326 O\n0.422428 0.204481 0.648290 O\n0.421115 0.209392 0.150583 O\n0.355896 0.710245 0.706326 O\n0.363027 0.716656 0.202128 O\n0.345143 0.334845 0.348707 O\n0.343734 0.334438 0.848733 O\n0.321551 0.662392 0.504912 O\n0.321402 0.658137 0.004568 O\n0.180558 0.156953 0.255228 O\n0.179453 0.158809 0.754592 O\n0.156007 0.838135 0.098108 O\n0.157826 0.838615 0.598732 O\n0.131961 0.219634 0.452433 O\n0.137395 0.215680 0.953790 O\n0.081125 0.710906 0.899314 O\n0.076424 0.711038 0.400837 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ta",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta",
"density": 6.766555254966666,
"density_atomic": 0.07252640752637952,
"volume": 661.827900169208,
"volume_molar": 8.303376611904579,
"formula_full": "Ta4 Sb12 O32",
"formula_reduced": "TaSb3O8",
"formula_anonymous": "AB3C8",
"energy": -364.34909474,
"energy_per_atom": -7.590606140416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.36509474,
"band_gap": 1.7245,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.712000Z",
"spacegroup": 1
},
{
"id": "mp-1179506",
"created_at": "2022-09-04T14:45:33.632255Z",
"structure_string": "Ta4 Sb4 O16\n1.0\n11.025732 0.000000 0.000000\n0.000000 6.968222 0.000000\n0.000000 0.000000 6.093813\nTa Sb O\n4 4 16\ndirect\n0.000000 0.499835 0.250000 Ta\n0.000000 0.500165 0.750000 Ta\n0.500000 0.999835 0.750000 Ta\n0.500000 0.000165 0.250000 Ta\n0.004213 0.000000 0.000000 Sb\n0.995787 0.000000 0.500000 Sb\n0.495787 0.500000 0.500000 Sb\n0.504213 0.500000 0.000000 Sb\n0.492283 0.185265 0.500470 O\n0.507717 0.814735 0.000470 O\n0.007717 0.685265 0.000470 O\n0.992283 0.314735 0.500470 O\n0.381520 0.499506 0.243946 O\n0.618480 0.500494 0.743946 O\n0.118480 0.999506 0.743946 O\n0.881520 0.000494 0.243946 O\n0.007717 0.314735 0.999530 O\n0.992283 0.685265 0.499530 O\n0.492283 0.814735 0.499530 O\n0.507717 0.185265 0.999530 O\n0.118480 0.000494 0.256054 O\n0.881520 0.999506 0.756054 O\n0.381520 0.500494 0.756054 O\n0.618480 0.499506 0.256054 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta",
"density": 5.20245048612374,
"density_atomic": 0.05126166503188532,
"volume": 468.18611890721337,
"volume_molar": 11.747844624738901,
"formula_full": "Ta4 Sb4 O16",
"formula_reduced": "TaSbO4",
"formula_anonymous": "ABC4",
"energy": -186.83392723,
"energy_per_atom": -7.784746967916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.84192723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.993581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.424000Z",
"spacegroup": 63
},
{
"id": "mp-647226",
"created_at": "2022-09-04T14:39:26.217218Z",
"structure_string": "Ta4 Sb4 O16\n1.0\n6.233279 0.000000 0.000000\n0.000000 6.354881 0.000000\n0.000000 0.000000 10.468080\nTa Sb O\n4 4 16\ndirect\n0.750000 0.994765 0.500000 Ta\n0.250000 0.005235 0.500000 Ta\n0.750000 0.505235 0.000000 Ta\n0.250000 0.494765 0.000000 Ta\n0.980261 0.750000 0.250000 Sb\n0.519739 0.750000 0.750000 Sb\n0.019739 0.250000 0.750000 Sb\n0.480261 0.250000 0.250000 Sb\n0.481764 0.703990 0.979406 O\n0.981764 0.296010 0.979406 O\n0.755033 0.950741 0.687694 O\n0.744967 0.950741 0.312306 O\n0.518236 0.203990 0.479406 O\n0.244967 0.450741 0.187694 O\n0.481764 0.796010 0.520594 O\n0.255033 0.049259 0.687694 O\n0.981764 0.203990 0.520594 O\n0.018236 0.796010 0.479406 O\n0.255033 0.450741 0.812306 O\n0.244967 0.049259 0.312306 O\n0.518236 0.296010 0.020594 O\n0.755033 0.549259 0.812306 O\n0.018236 0.703990 0.020594 O\n0.744967 0.549259 0.187694 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta",
"density": 5.874020625798505,
"density_atomic": 0.057878893516278694,
"volume": 414.6589290489787,
"volume_molar": 10.404726825515844,
"formula_full": "Ta4 Sb4 O16",
"formula_reduced": "TaSbO4",
"formula_anonymous": "ABC4",
"energy": -203.23768980999995,
"energy_per_atom": -8.468237075416665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.24568981,
"band_gap": 2.2191,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.336000Z",
"spacegroup": 52
},
{
"id": "mp-1205391",
"created_at": "2022-09-04T14:39:21.977962Z",
"structure_string": "Ta4 Sb4 O16\n1.0\n5.042828 0.000000 0.000000\n0.000000 5.630354 0.000000\n0.000000 0.000000 11.948606\nTa Sb O\n4 4 16\ndirect\n0.250000 0.628324 0.250000 Ta\n0.250000 0.871676 0.750000 Ta\n0.750000 0.371676 0.750000 Ta\n0.750000 0.128324 0.250000 Ta\n0.194205 0.250000 0.000000 Sb\n0.305795 0.250000 0.500000 Sb\n0.694205 0.750000 0.500000 Sb\n0.805795 0.750000 0.000000 Sb\n0.088592 0.582693 0.094174 O\n0.411408 0.917307 0.594174 O\n0.588592 0.417307 0.594174 O\n0.911408 0.082693 0.094174 O\n0.493397 0.353268 0.199674 O\n0.006603 0.146732 0.699674 O\n0.993397 0.646732 0.699674 O\n0.506603 0.853268 0.199674 O\n0.006603 0.353268 0.300326 O\n0.493397 0.146732 0.800326 O\n0.506603 0.646732 0.800326 O\n0.993397 0.853268 0.300326 O\n0.411408 0.582693 0.405826 O\n0.088592 0.917307 0.905826 O\n0.911408 0.417307 0.905826 O\n0.588592 0.082693 0.405826 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Sb",
"O"
],
"chemical_system": "O-Sb-Ta",
"density": 7.179585822073903,
"density_atomic": 0.07074310932136214,
"volume": 339.2556565612076,
"volume_molar": 8.512688822657541,
"formula_full": "Ta4 Sb4 O16",
"formula_reduced": "TaSbO4",
"formula_anonymous": "ABC4",
"energy": -208.12021826,
"energy_per_atom": -8.671675760833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.12821826000004,
"band_gap": 2.9929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.002000Z",
"spacegroup": 52
}
]
}