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=10371",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10369",
"results": [
{
"id": "mp-777587",
"created_at": "2022-09-04T14:44:03.337793Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.810660 0.000000 0.000000\n-0.085899 4.818981 0.000000\n-0.061673 -0.036956 15.576334\nFe O F\n10 6 14\ndirect\n0.958886 0.027709 0.996073 Fe\n0.002899 0.994606 0.800009 Fe\n0.021731 0.022689 0.599504 Fe\n0.021540 0.025550 0.400280 Fe\n0.044819 0.972448 0.204551 Fe\n0.539626 0.525750 0.906368 Fe\n0.486614 0.488363 0.498758 Fe\n0.475351 0.474308 0.701858 Fe\n0.477449 0.486532 0.294085 Fe\n0.499514 0.501992 0.101328 Fe\n0.178059 0.175846 0.703007 O\n0.187248 0.190761 0.500946 O\n0.188228 0.179347 0.299976 O\n0.308496 0.692023 0.190549 O\n0.677425 0.333108 0.003440 O\n0.809666 0.811137 0.891454 O\n0.213601 0.215499 0.892791 F\n0.198098 0.195844 0.103024 F\n0.299720 0.712253 0.000062 F\n0.304421 0.699100 0.807421 F\n0.288664 0.705768 0.601328 F\n0.286550 0.709496 0.399484 F\n0.704531 0.301193 0.806566 F\n0.704892 0.289373 0.600861 F\n0.706884 0.291729 0.397871 F\n0.713571 0.286658 0.191062 F\n0.799080 0.801734 0.500245 F\n0.793640 0.790822 0.698740 F\n0.803591 0.804053 0.106904 F\n0.805206 0.794308 0.301455 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.232645773216736,
"density_atomic": 0.08307993077650705,
"volume": 361.0980379931089,
"volume_molar": 7.248610709847767,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -208.01745228,
"energy_per_atom": -6.933915076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.86745228,
"band_gap": 0.8991000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0001949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.551000Z",
"spacegroup": 1
},
{
"id": "mp-777536",
"created_at": "2022-09-04T14:44:17.964160Z",
"structure_string": "Fe10 O6 F14\n1.0\n3.364398 3.445295 0.000000\n-3.364398 3.445295 0.000000\n0.000000 0.030205 15.714643\nFe O F\n10 6 14\ndirect\n0.966325 0.980722 0.395330 Fe\n0.019278 0.033675 0.604670 Fe\n0.971971 0.020386 0.799717 Fe\n0.975346 0.024654 0.000000 Fe\n0.979614 0.028029 0.200283 Fe\n0.497481 0.502519 0.500000 Fe\n0.512275 0.489109 0.898361 Fe\n0.508632 0.470032 0.692378 Fe\n0.510891 0.487725 0.101639 Fe\n0.529968 0.491368 0.307622 Fe\n0.804853 0.200836 0.705137 O\n0.812237 0.185581 0.900030 O\n0.814419 0.187763 0.099970 O\n0.799164 0.195147 0.294863 O\n0.321092 0.329076 0.596252 O\n0.670924 0.678908 0.403748 O\n0.793978 0.206022 0.500000 F\n0.299218 0.298117 0.400673 F\n0.300610 0.296806 0.795127 F\n0.296012 0.292422 0.999788 F\n0.302169 0.300181 0.205727 F\n0.701883 0.700782 0.599327 F\n0.699819 0.697831 0.794273 F\n0.707578 0.703988 0.000212 F\n0.703194 0.699390 0.204873 F\n0.193118 0.806882 0.500000 F\n0.194389 0.804206 0.900531 F\n0.212338 0.794573 0.710343 F\n0.205427 0.787662 0.289657 F\n0.195794 0.805611 0.099469 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.195355409433337,
"density_atomic": 0.08234798177634278,
"volume": 364.30765336156065,
"volume_molar": 7.313039894962018,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -208.08592016,
"energy_per_atom": -6.936197338666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.93592016,
"band_gap": 1.3664,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.186000Z",
"spacegroup": 5
},
{
"id": "mp-774308",
"created_at": "2022-09-04T14:46:54.245551Z",
"structure_string": "Fe10 O14 F6\n1.0\n3.352605 3.262512 0.000000\n-3.352605 3.262512 0.000000\n0.000000 0.029157 15.209924\nFe O F\n10 14 6\ndirect\n0.003978 0.006129 0.200874 Fe\n0.982436 0.968690 0.405975 Fe\n0.031310 0.017564 0.594025 Fe\n0.993871 0.996022 0.799126 Fe\n0.989812 0.010188 0.000000 Fe\n0.479699 0.540531 0.293465 Fe\n0.459469 0.520301 0.706535 Fe\n0.505893 0.494107 0.500000 Fe\n0.523053 0.475004 0.901249 Fe\n0.524996 0.476947 0.098751 Fe\n0.803856 0.196144 0.500000 O\n0.815772 0.178612 0.897518 O\n0.821388 0.184228 0.102482 O\n0.307319 0.308352 0.197995 O\n0.317645 0.323550 0.600060 O\n0.301330 0.297928 0.803906 O\n0.319512 0.295610 0.999924 O\n0.702072 0.698670 0.196094 O\n0.676450 0.682355 0.399940 O\n0.691648 0.692681 0.802005 O\n0.704390 0.680488 0.000076 O\n0.173746 0.818162 0.298952 O\n0.181838 0.826254 0.701048 O\n0.202577 0.797423 0.500000 O\n0.786301 0.198100 0.303357 F\n0.801900 0.213699 0.696643 F\n0.288467 0.300328 0.396291 F\n0.699672 0.711533 0.603709 F\n0.208082 0.798485 0.098353 F\n0.201515 0.791918 0.901647 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.473782971765698,
"density_atomic": 0.09016328137972415,
"volume": 332.7296826482446,
"volume_molar": 6.679149946459528,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.29754663,
"energy_per_atom": -7.243251554333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.34754663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0021928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.067000Z",
"spacegroup": 5
},
{
"id": "mp-1217778",
"created_at": "2022-09-04T14:40:17.084268Z",
"structure_string": "Tb12 Ni28 P20\n1.0\n3.816401 0.000000 0.000000\n0.000000 16.327045 0.000000\n0.000000 8.151087 14.150171\nTb Ni P\n12 28 20\ndirect\n0.000000 0.120783 0.644452 Tb\n0.000000 0.644277 0.234747 Tb\n0.000000 0.236318 0.121595 Tb\n0.500000 0.878341 0.357425 Tb\n0.500000 0.356524 0.764716 Tb\n0.500000 0.764859 0.879157 Tb\n0.000000 0.384107 0.439916 Tb\n0.000000 0.440069 0.175740 Tb\n0.000000 0.175625 0.384082 Tb\n0.500000 0.616298 0.559451 Tb\n0.500000 0.559516 0.824479 Tb\n0.500000 0.824339 0.616140 Tb\n0.000000 0.986299 0.566787 Ni\n0.000000 0.566799 0.446794 Ni\n0.000000 0.446533 0.986209 Ni\n0.500000 0.014198 0.432430 Ni\n0.500000 0.432246 0.553679 Ni\n0.500000 0.553684 0.014523 Ni\n0.000000 0.931955 0.822460 Ni\n0.000000 0.821946 0.245457 Ni\n0.000000 0.251422 0.926552 Ni\n0.500000 0.073572 0.177745 Ni\n0.500000 0.177715 0.749597 Ni\n0.500000 0.749311 0.073319 Ni\n0.000000 0.715080 0.773085 Ni\n0.000000 0.773097 0.511686 Ni\n0.000000 0.512051 0.714871 Ni\n0.500000 0.285283 0.226696 Ni\n0.500000 0.226786 0.488333 Ni\n0.500000 0.488229 0.284881 Ni\n0.000000 0.302621 0.654961 Ni\n0.000000 0.655634 0.042296 Ni\n0.000000 0.041746 0.303103 Ni\n0.500000 0.696921 0.345987 Ni\n0.500000 0.344987 0.958008 Ni\n0.500000 0.957225 0.696813 Ni\n0.000000 0.087068 0.059308 Ni\n0.500000 0.940612 0.147959 Ni\n0.500000 0.147877 0.911905 Ni\n0.500000 0.909103 0.938781 Ni\n0.000000 0.666761 0.666616 P\n0.500000 0.333252 0.333342 P\n0.000000 0.609507 0.926378 P\n0.000000 0.926338 0.464064 P\n0.000000 0.464252 0.609442 P\n0.500000 0.390804 0.073286 P\n0.500000 0.073231 0.536425 P\n0.500000 0.536429 0.390323 P\n0.000000 0.818691 0.980172 P\n0.000000 0.975629 0.206282 P\n0.000000 0.201392 0.817257 P\n0.500000 0.183270 0.023146 P\n0.500000 0.023136 0.793317 P\n0.500000 0.793208 0.183828 P\n0.000000 0.869011 0.722866 P\n0.000000 0.722923 0.408089 P\n0.000000 0.408763 0.868677 P\n0.500000 0.131541 0.277245 P\n0.500000 0.276963 0.591907 P\n0.500000 0.591839 0.131213 P\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"P"
],
"chemical_system": "Ni-P-Tb",
"density": 7.85346504911099,
"density_atomic": 0.06804997523329773,
"volume": 881.7049498445846,
"volume_molar": 8.84958552792138,
"formula_full": "Tb12 Ni28 P20",
"formula_reduced": "Tb3Ni7P5",
"formula_anonymous": "A3B5C7",
"energy": -384.63881073,
"energy_per_atom": -6.4106468455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.63881073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.957000Z",
"spacegroup": 6
},
{
"id": "mp-778809",
"created_at": "2022-09-04T14:39:37.973106Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.657868 0.000000 0.000000\n0.130337 4.661848 0.000000\n0.077667 0.046535 15.281144\nFe O F\n10 14 6\ndirect\n0.997917 0.006046 0.000082 Fe\n0.013662 0.977066 0.796482 Fe\n0.026650 0.989683 0.605505 Fe\n0.011303 0.020593 0.399943 Fe\n0.012489 0.015758 0.199801 Fe\n0.522522 0.539944 0.907034 Fe\n0.469365 0.487603 0.493331 Fe\n0.484550 0.517226 0.700574 Fe\n0.482545 0.486493 0.298211 Fe\n0.476142 0.479371 0.100309 Fe\n0.204820 0.195137 0.702663 O\n0.187554 0.183357 0.502001 O\n0.184545 0.192824 0.297852 O\n0.180765 0.187198 0.096439 O\n0.299994 0.703285 0.004277 O\n0.325066 0.694813 0.804899 O\n0.308879 0.680460 0.596197 O\n0.296985 0.696079 0.394653 O\n0.302037 0.690930 0.199031 O\n0.696664 0.308786 0.002626 O\n0.687744 0.305617 0.396821 O\n0.686688 0.305853 0.199182 O\n0.824140 0.823128 0.903077 O\n0.808288 0.798249 0.698906 O\n0.207253 0.206961 0.900783 F\n0.709267 0.306704 0.803189 F\n0.698931 0.295030 0.597487 F\n0.797824 0.797405 0.498661 F\n0.796248 0.803257 0.101146 F\n0.799165 0.805145 0.298842 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.486062332117546,
"density_atomic": 0.09041075592856884,
"volume": 331.81892676245525,
"volume_molar": 6.660867612652122,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.2273046,
"energy_per_atom": -7.240910153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.2773046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0068722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.596000Z",
"spacegroup": 1
},
{
"id": "mp-781077",
"created_at": "2022-09-04T14:39:42.148200Z",
"structure_string": "Fe10 O14 F6\n1.0\n3.253249 3.348547 0.000000\n-3.253249 3.348547 0.000000\n0.000000 0.033659 15.226948\nFe O F\n10 14 6\ndirect\n0.038152 0.019759 0.706994 Fe\n0.973448 0.970694 0.901410 Fe\n0.029306 0.026552 0.098590 Fe\n0.980241 0.961848 0.293006 Fe\n0.016469 0.983531 0.500000 Fe\n0.505110 0.496101 0.799728 Fe\n0.503899 0.494890 0.200272 Fe\n0.501394 0.498606 0.000000 Fe\n0.487852 0.525073 0.404828 Fe\n0.474927 0.512148 0.595172 Fe\n0.194474 0.795150 0.804887 O\n0.193979 0.806021 0.000000 O\n0.204850 0.805526 0.195113 O\n0.175962 0.804754 0.395700 O\n0.195246 0.824038 0.604300 O\n0.680161 0.674092 0.900722 O\n0.677868 0.679137 0.298560 O\n0.693656 0.704141 0.501714 O\n0.320863 0.322132 0.701440 O\n0.325908 0.319839 0.099278 O\n0.295859 0.306344 0.498286 O\n0.806315 0.187977 0.802661 O\n0.812023 0.193685 0.197339 O\n0.808723 0.191277 0.000000 O\n0.705697 0.706606 0.699256 F\n0.708029 0.701586 0.099222 F\n0.298414 0.291971 0.900778 F\n0.293394 0.294303 0.300744 F\n0.805635 0.207854 0.602624 F\n0.792146 0.194365 0.397376 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.486936193114239,
"density_atomic": 0.0904283674612312,
"volume": 331.7543027951015,
"volume_molar": 6.659570363892543,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.27993457,
"energy_per_atom": -7.242664485666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.32993457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0050089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.576000Z",
"spacegroup": 5
},
{
"id": "mp-777876",
"created_at": "2022-09-04T14:39:12.529938Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.797136 -0.058281 0.012717\n-0.058281 4.797136 0.012717\n0.042583 0.042583 15.682115\nFe O F\n10 6 14\ndirect\n0.979052 0.954002 0.993979 Fe\n0.034259 0.034571 0.199207 Fe\n0.965429 0.965741 0.400794 Fe\n0.045998 0.020948 0.606021 Fe\n0.028939 0.971061 0.800000 Fe\n0.500594 0.493098 0.100793 Fe\n0.506902 0.499406 0.499207 Fe\n0.500981 0.499019 0.300000 Fe\n0.473927 0.514144 0.695234 Fe\n0.485856 0.526073 0.904766 Fe\n0.189998 0.819837 0.700546 O\n0.180163 0.810002 0.899454 O\n0.332925 0.330374 0.200242 O\n0.310338 0.310395 0.589640 O\n0.689605 0.689662 0.010360 O\n0.669626 0.667075 0.399758 O\n0.198556 0.798441 0.096355 F\n0.205557 0.794443 0.300000 F\n0.201559 0.801444 0.503645 F\n0.282894 0.283665 0.009209 F\n0.288712 0.286532 0.398196 F\n0.292943 0.302043 0.802603 F\n0.713468 0.711288 0.201804 F\n0.716335 0.717106 0.590791 F\n0.697957 0.707057 0.797397 F\n0.802899 0.195711 0.094980 F\n0.804289 0.197101 0.505020 F\n0.795277 0.204723 0.300000 F\n0.795196 0.190233 0.898933 F\n0.809767 0.204804 0.701067 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.235832645666548,
"density_atomic": 0.08314248388317129,
"volume": 360.8263621538524,
"volume_molar": 7.243157142697454,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.95538574,
"energy_per_atom": -6.931846191333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.80538574,
"band_gap": 0.0436,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.9997376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.747000Z",
"spacegroup": 5
},
{
"id": "mp-685928",
"created_at": "2022-09-04T14:39:13.547275Z",
"structure_string": "Rb10 Tc6 S14\n1.0\n5.395781 9.348979 0.000000\n-5.395781 9.348979 0.000000\n0.000000 6.480558 8.920716\nRb Tc S\n10 6 14\ndirect\n0.010110 0.010110 0.990273 Rb\n0.418182 0.984267 0.001798 Rb\n0.406487 0.993759 0.594343 Rb\n0.855345 0.855345 0.856425 Rb\n0.838470 0.838470 0.428393 Rb\n0.993759 0.406487 0.594343 Rb\n0.035856 0.035856 0.429431 Rb\n0.984267 0.418182 0.001798 Rb\n0.181851 0.581332 0.118295 Rb\n0.581332 0.181851 0.118295 Rb\n0.376375 0.622247 0.619971 Tc\n0.376211 0.376211 0.623867 Tc\n0.374728 0.622239 0.381774 Tc\n0.622247 0.376375 0.619971 Tc\n0.623265 0.623265 0.374496 Tc\n0.622239 0.374728 0.381774 Tc\n0.214789 0.214789 0.787844 S\n0.206729 0.782832 0.775806 S\n0.386764 0.386764 0.832526 S\n0.161324 0.610320 0.614135 S\n0.613169 0.613169 0.605486 S\n0.196668 0.787272 0.241723 S\n0.386520 0.386520 0.392467 S\n0.392817 0.837251 0.384917 S\n0.610320 0.161324 0.614135 S\n0.782832 0.206729 0.775806 S\n0.837251 0.392817 0.384917 S\n0.610507 0.610507 0.167938 S\n0.787115 0.787115 0.200133 S\n0.787272 0.196668 0.241723 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Tc",
"S"
],
"chemical_system": "Rb-S-Tc",
"density": 3.490016175832917,
"density_atomic": 0.03333289596805313,
"volume": 900.0118090175112,
"volume_molar": 18.06665933188563,
"formula_full": "Rb10 Tc6 S14",
"formula_reduced": "Rb5Tc3S7",
"formula_anonymous": "A3B5C7",
"energy": -163.90422314,
"energy_per_atom": -5.463474104666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.86222314,
"band_gap": 1.3927999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.741000Z",
"spacegroup": 8
},
{
"id": "mp-777743",
"created_at": "2022-09-04T14:46:25.594970Z",
"structure_string": "Fe10 O6 F14\n1.0\n3.375640 3.418333 0.000000\n-3.375640 3.418333 0.000000\n0.000000 0.065743 15.612827\nFe O F\n10 6 14\ndirect\n0.041627 0.977185 0.808330 Fe\n0.993565 0.006435 0.000000 Fe\n0.022815 0.958373 0.191670 Fe\n0.973993 0.025817 0.398238 Fe\n0.974183 0.026007 0.601762 Fe\n0.459022 0.476207 0.896349 Fe\n0.494136 0.496569 0.300071 Fe\n0.523793 0.540978 0.103651 Fe\n0.525167 0.474833 0.500000 Fe\n0.503431 0.505864 0.699929 Fe\n0.818961 0.812068 0.100946 O\n0.676845 0.321440 0.397571 O\n0.678560 0.323155 0.602429 O\n0.313966 0.681687 0.793813 O\n0.318313 0.686034 0.206187 O\n0.187932 0.181039 0.899054 O\n0.798144 0.791938 0.897284 F\n0.802825 0.797400 0.295059 F\n0.784328 0.801821 0.500160 F\n0.805758 0.800425 0.706664 F\n0.704133 0.287638 0.794797 F\n0.679518 0.320482 0.000000 F\n0.712362 0.295867 0.205203 F\n0.310256 0.689744 0.000000 F\n0.292835 0.704885 0.401476 F\n0.295115 0.707165 0.598524 F\n0.199575 0.194242 0.293336 F\n0.208062 0.201856 0.102716 F\n0.202600 0.197175 0.704941 F\n0.198179 0.215672 0.499840 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.2418471748254225,
"density_atomic": 0.08326053927758545,
"volume": 360.31474525983873,
"volume_molar": 7.232887046194306,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.38679039,
"energy_per_atom": -6.912893013,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.23679039,
"band_gap": 0.3006999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.00044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.428000Z",
"spacegroup": 5
},
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.228178429797847,
"density_atomic": 0.08299224411386576,
"volume": 361.4795613773241,
"volume_molar": 7.25626933492435,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.94997941,
"energy_per_atom": -6.931665980333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79997941,
"band_gap": 0.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.394000Z",
"spacegroup": 1
},
{
"id": "mp-1210250",
"created_at": "2022-09-04T14:48:04.779129Z",
"structure_string": "Nb6 Se10 Br14\n1.0\n13.239192 0.000000 0.000000\n0.000000 8.625029 0.000000\n0.000000 3.003160 8.448024\nNb Se Br\n6 10 14\ndirect\n0.393615 0.523661 0.443737 Nb\n0.606385 0.476339 0.556263 Nb\n0.893615 0.476339 0.556263 Nb\n0.106385 0.523661 0.443737 Nb\n0.250000 0.897895 0.026176 Nb\n0.750000 0.102105 0.973824 Nb\n0.250000 0.917169 0.763961 Se\n0.750000 0.082831 0.236039 Se\n0.969467 0.761736 0.376096 Se\n0.030533 0.238264 0.623904 Se\n0.469467 0.238264 0.623904 Se\n0.530533 0.761736 0.376096 Se\n0.474681 0.665296 0.636521 Se\n0.525319 0.334704 0.363479 Se\n0.974681 0.334704 0.363479 Se\n0.025319 0.665296 0.636521 Se\n0.386954 0.650403 0.110521 Br\n0.613046 0.349597 0.889479 Br\n0.886954 0.349597 0.889479 Br\n0.113046 0.650403 0.110521 Br\n0.385099 0.091731 0.044287 Br\n0.614901 0.908269 0.955713 Br\n0.885099 0.908269 0.955713 Br\n0.114901 0.091731 0.044287 Br\n0.250000 0.777259 0.376057 Br\n0.750000 0.222741 0.623943 Br\n0.250000 0.334263 0.365905 Br\n0.750000 0.665737 0.634095 Br\n0.250000 0.441951 0.685382 Br\n0.750000 0.558049 0.314618 Br\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.244349530082419,
"density_atomic": 0.031098831498642895,
"volume": 964.6664699060849,
"volume_molar": 19.364524227422493,
"formula_full": "Nb6 Se10 Br14",
"formula_reduced": "Nb3Se5Br7",
"formula_anonymous": "A3B5C7",
"energy": -154.12810728,
"energy_per_atom": -5.137603576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.93210728,
"band_gap": 0.9682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.417000Z",
"spacegroup": 11
},
{
"id": "mp-779526",
"created_at": "2022-09-04T14:48:04.980675Z",
"structure_string": "Fe10 O14 F6\n1.0\n3.337586 3.255688 0.000000\n-3.337586 3.255688 0.000000\n0.000000 0.010249 15.263083\nFe O F\n10 14 6\ndirect\n0.036843 0.014442 0.905302 Fe\n0.985558 0.963157 0.094698 Fe\n0.020215 0.985497 0.299703 Fe\n0.017377 0.982623 0.500000 Fe\n0.014503 0.979785 0.700297 Fe\n0.509048 0.490952 0.000000 Fe\n0.486465 0.513903 0.401406 Fe\n0.486608 0.527768 0.206904 Fe\n0.486097 0.513535 0.598594 Fe\n0.472232 0.513392 0.793096 Fe\n0.208083 0.791917 0.000000 O\n0.180104 0.804007 0.198393 O\n0.194203 0.812236 0.400361 O\n0.187764 0.805797 0.599639 O\n0.195993 0.819896 0.801607 O\n0.679517 0.673836 0.099837 O\n0.696589 0.699755 0.304764 O\n0.693496 0.691415 0.500209 O\n0.692056 0.696047 0.696854 O\n0.326164 0.320483 0.900163 O\n0.303953 0.307944 0.303146 O\n0.308585 0.306504 0.499791 O\n0.300245 0.303411 0.695236 O\n0.806872 0.193128 0.000000 O\n0.707703 0.705886 0.895690 F\n0.294114 0.292297 0.104310 F\n0.805906 0.197370 0.400884 F\n0.793939 0.192862 0.200450 F\n0.807138 0.206061 0.799550 F\n0.802630 0.194094 0.599116 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.48764973559583,
"density_atomic": 0.09044274798258195,
"volume": 331.7015534045648,
"volume_molar": 6.658511483043154,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.18472504,
"energy_per_atom": -7.239490834666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.23472504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0599265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.168000Z",
"spacegroup": 5
}
]
}