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=density_atomic&page=10248",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10246",
"results": [
{
"id": "mp-1213032",
"created_at": "2022-09-04T14:42:55.425334Z",
"structure_string": "Er4 Mn4 Fe4 O20\n1.0\n5.778235 0.000000 0.000000\n0.000000 7.303149 0.000000\n0.000000 0.000000 8.578866\nEr Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.366308 0.331174 Er\n0.500000 0.633692 0.668826 Er\n0.500000 0.133692 0.831174 Er\n0.500000 0.866308 0.168826 Er\n0.251556 0.000000 0.500000 Mn\n0.748444 0.000000 0.500000 Mn\n0.748444 0.500000 0.000000 Mn\n0.251556 0.500000 0.000000 Mn\n0.000000 0.106736 0.146149 Fe\n0.000000 0.893264 0.853851 Fe\n0.000000 0.393264 0.646149 Fe\n0.000000 0.606736 0.353851 Fe\n0.235946 0.000000 0.000000 O\n0.764054 0.000000 0.000000 O\n0.764054 0.500000 0.500000 O\n0.235946 0.500000 0.500000 O\n0.260850 0.108239 0.294903 O\n0.739150 0.891761 0.705097 O\n0.260850 0.891761 0.705097 O\n0.739150 0.391761 0.794903 O\n0.739150 0.108239 0.294903 O\n0.260850 0.608239 0.205097 O\n0.739150 0.608239 0.205097 O\n0.260850 0.391761 0.794903 O\n0.500000 0.336995 0.058448 O\n0.500000 0.663005 0.941552 O\n0.500000 0.163005 0.558448 O\n0.500000 0.836995 0.441552 O\n0.000000 0.349679 0.070159 O\n0.000000 0.650321 0.929841 O\n0.000000 0.150321 0.570159 O\n0.000000 0.849679 0.429841 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Fe",
"O"
],
"chemical_system": "Er-Fe-Mn-O",
"density": 6.569075187958356,
"density_atomic": 0.08839236057861728,
"volume": 362.02223575123094,
"volume_molar": 6.812965193574428,
"formula_full": "Er4 Mn4 Fe4 O20",
"formula_reduced": "ErMnFeO5",
"formula_anonymous": "ABCD5",
"energy": -268.7290397,
"energy_per_atom": -8.397782490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.2930397,
"band_gap": 1.1587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0012944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.029000Z",
"spacegroup": 55
},
{
"id": "mp-780500",
"created_at": "2022-09-04T14:46:22.367400Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.294485 0.000000 0.000000\n2.348596 5.296301 0.000000\n2.435480 1.027646 17.751681\nLi Mn B O\n4 8 8 24\ndirect\n0.065668 0.902540 0.766833 Li\n0.423424 0.848887 0.485483 Li\n0.426698 0.348189 0.986655 Li\n0.921865 0.100996 0.236283 Li\n0.535707 0.893512 0.851555 Mn\n0.962983 0.854671 0.402843 Mn\n0.963462 0.348305 0.902464 Mn\n0.470639 0.590196 0.658101 Mn\n0.529260 0.407319 0.348233 Mn\n0.030341 0.658407 0.096468 Mn\n0.036896 0.155021 0.597334 Mn\n0.461915 0.102510 0.154064 Mn\n0.947995 0.694171 0.564068 B\n0.453499 0.939342 0.315356 B\n0.056104 0.806875 0.930390 B\n0.444319 0.437140 0.820880 B\n0.548953 0.560980 0.181720 B\n0.952949 0.185991 0.066017 B\n0.546933 0.060047 0.688051 B\n0.050711 0.311137 0.431744 B\n0.695642 0.981706 0.747852 O\n0.865038 0.713176 0.915161 O\n0.345907 0.965639 0.676538 O\n0.097023 0.985163 0.873725 O\n0.798995 0.781929 0.502610 O\n0.208225 0.716849 0.988860 O\n0.862466 0.545046 0.619419 O\n0.372509 0.802379 0.376688 O\n0.648843 0.511354 0.834147 O\n0.168577 0.756612 0.574298 O\n0.594455 0.748344 0.131306 O\n0.293691 0.532843 0.760185 O\n0.695243 0.463131 0.241309 O\n0.375510 0.278973 0.878252 O\n0.862571 0.217915 0.412930 O\n0.362308 0.466901 0.162005 O\n0.595836 0.234513 0.633710 O\n0.095236 0.498853 0.381612 O\n0.805149 0.256194 0.004803 O\n0.201116 0.211849 0.490784 O\n0.874309 0.048654 0.127885 O\n0.678301 0.999737 0.320531 O\n0.173906 0.252899 0.071497 O\n0.299551 0.020441 0.254986 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1282149019546996,
"density_atomic": 0.08839278353704935,
"volume": 497.77819228373596,
"volume_molar": 6.812932593615917,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.78135884999995,
"energy_per_atom": -8.176849064772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.94935885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.999536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.203000Z",
"spacegroup": 1
},
{
"id": "mp-764847",
"created_at": "2022-09-04T14:47:21.208668Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.312372 0.000000 0.000000\n0.073826 9.036071 0.000000\n0.195618 0.096214 10.134027\nLi Fe B O\n3 8 8 24\ndirect\n0.350458 0.993423 0.093201 Li\n0.151607 0.486343 0.845178 Li\n0.656325 0.009328 0.353838 Li\n0.851131 0.832089 0.118786 Fe\n0.160126 0.828822 0.372738 Fe\n0.658774 0.669946 0.876352 Fe\n0.349490 0.668011 0.622118 Fe\n0.664745 0.338475 0.360476 Fe\n0.838357 0.171420 0.627448 Fe\n0.328372 0.344518 0.121454 Fe\n0.164163 0.151179 0.869983 Fe\n0.833799 0.835492 0.620401 B\n0.673036 0.670874 0.376367 B\n0.172776 0.822003 0.875417 B\n0.333742 0.672843 0.121020 B\n0.655702 0.338732 0.865293 B\n0.340819 0.329025 0.618519 B\n0.835777 0.163706 0.129821 B\n0.169509 0.165785 0.370955 B\n0.736289 0.972861 0.610659 O\n0.922870 0.808450 0.910342 O\n0.300591 0.947954 0.895335 O\n0.800504 0.800491 0.339780 O\n0.694789 0.716739 0.671433 O\n0.224602 0.803549 0.178053 O\n0.079033 0.804746 0.572846 O\n0.573013 0.691285 0.065766 O\n0.772551 0.535583 0.366040 O\n0.426750 0.692099 0.428270 O\n0.293775 0.692553 0.824555 O\n0.781332 0.472200 0.866449 O\n0.202647 0.548106 0.116022 O\n0.711438 0.294602 0.168284 O\n0.581914 0.307745 0.563544 O\n0.256155 0.469229 0.646386 O\n0.405372 0.328958 0.904440 O\n0.912627 0.177107 0.407809 O\n0.789345 0.214493 0.819737 O\n0.305833 0.289506 0.338233 O\n0.194586 0.207849 0.650597 O\n0.704397 0.033487 0.142827 O\n0.085174 0.165726 0.085741 O\n0.281109 0.027047 0.366079 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.202048975301866,
"density_atomic": 0.08839308366071459,
"volume": 486.46339984076053,
"volume_molar": 6.812909461463306,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.28489882,
"energy_per_atom": -7.960113926046512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.74889882,
"band_gap": 1.3453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9816826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.262000Z",
"spacegroup": 1
},
{
"id": "mp-1044021",
"created_at": "2022-09-04T14:44:04.423775Z",
"structure_string": "La2 Zn2 Cr2 Fe2 O12\n1.0\n5.525538 0.000000 0.000000\n0.000000 5.356100 0.000000\n0.000000 5.323164 7.645156\nLa Zn Cr Fe O\n2 2 2 2 12\ndirect\n0.283753 0.237010 0.752238 La\n0.716247 0.237010 0.252238 La\n0.778612 0.773177 0.751499 Zn\n0.221388 0.773177 0.251499 Zn\n0.759765 0.497368 0.501439 Cr\n0.240235 0.497368 0.001439 Cr\n0.751188 0.996959 0.001151 Fe\n0.248812 0.996959 0.501151 Fe\n0.268087 0.394852 0.240960 O\n0.448527 0.137636 0.059099 O\n0.461143 0.748090 0.442364 O\n0.538857 0.748090 0.942364 O\n0.551473 0.137636 0.559099 O\n0.731913 0.394852 0.740960 O\n0.785344 0.664471 0.257030 O\n0.987167 0.826746 0.440569 O\n0.985578 0.223690 0.053651 O\n0.014422 0.223690 0.553651 O\n0.012833 0.826746 0.940569 O\n0.214656 0.664471 0.757030 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Zn",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Zn",
"density": 5.990890637503014,
"density_atomic": 0.08839351359562732,
"volume": 226.26094592747774,
"volume_molar": 6.812876324330098,
"formula_full": "La2 Zn2 Cr2 Fe2 O12",
"formula_reduced": "LaZnCrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -153.89822913999998,
"energy_per_atom": -7.694911456999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.14422914,
"band_gap": 0.7851000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0002542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.337000Z",
"spacegroup": 7
},
{
"id": "mp-759837",
"created_at": "2022-09-04T14:45:21.294250Z",
"structure_string": "Li2 Mn4 O5 F3\n1.0\n3.001830 5.342282 0.000000\n-3.001830 5.342282 0.000000\n0.000000 3.225546 4.938125\nLi Mn O F\n2 4 5 3\ndirect\n0.870452 0.381373 0.379695 Li\n0.381373 0.870452 0.379695 Li\n0.389020 0.389020 0.861922 Mn\n0.987098 0.987098 0.012219 Mn\n0.754698 0.754698 0.729260 Mn\n0.375313 0.375313 0.375904 Mn\n0.596745 0.163852 0.619453 O\n0.597309 0.597309 0.648032 O\n0.582784 0.154162 0.131894 O\n0.154162 0.582784 0.131894 O\n0.163852 0.596745 0.619453 O\n0.125325 0.125325 0.600680 F\n0.144749 0.144749 0.114849 F\n0.627122 0.627122 0.145047 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8858001343232784,
"density_atomic": 0.0883940551843854,
"volume": 158.38169174156258,
"volume_molar": 6.812834581961567,
"formula_full": "Li2 Mn4 O5 F3",
"formula_reduced": "Li2Mn4O5F3",
"formula_anonymous": "A2B3C4D5",
"energy": -104.03469119,
"energy_per_atom": -7.431049370714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.54169119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0001721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.044000Z",
"spacegroup": 8
},
{
"id": "mp-1005",
"created_at": "2022-09-04T14:42:47.994393Z",
"structure_string": "Fe4 P4\n1.0\n3.052590 0.000000 0.000000\n0.000000 5.148002 0.000000\n0.000000 0.000000 5.759138\nFe P\n4 4\ndirect\n0.250000 0.501131 0.701581 Fe\n0.750000 0.498869 0.298419 Fe\n0.750000 0.998869 0.201581 Fe\n0.250000 0.001131 0.798419 Fe\n0.250000 0.690847 0.067177 P\n0.750000 0.309153 0.932823 P\n0.750000 0.809153 0.567177 P\n0.250000 0.190847 0.432823 P\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"P"
],
"chemical_system": "Fe-P",
"density": 6.371739444433107,
"density_atomic": 0.0883945150788507,
"volume": 90.50335298365229,
"volume_molar": 6.812799136494001,
"formula_full": "Fe4 P4",
"formula_reduced": "FeP",
"formula_anonymous": "AB",
"energy": -60.32067852,
"energy_per_atom": -7.540084815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.32067852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5916115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.734000Z",
"spacegroup": 62
},
{
"id": "mp-20211",
"created_at": "2022-09-04T14:47:56.722846Z",
"structure_string": "Mn3 Si1\n1.0\n0.000000 2.828335 2.828335\n2.828335 0.000000 2.828335\n2.828335 2.828335 0.000000\nMn Si\n3 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Si"
],
"chemical_system": "Mn-Si",
"density": 7.078772647934179,
"density_atomic": 0.08839698490591616,
"volume": 45.250412152148996,
"volume_molar": 6.812608785706394,
"formula_full": "Mn3 Si1",
"formula_reduced": "Mn3Si",
"formula_anonymous": "AB3",
"energy": -34.03866498,
"energy_per_atom": -8.509666245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.10966498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8462284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.131000Z",
"spacegroup": 225
},
{
"id": "mp-850898",
"created_at": "2022-09-04T14:42:13.143058Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n2.074320 2.712581 -4.065840\n-3.829155 -2.675159 -4.053164\n-5.660744 5.176693 0.195988\nLi Mn B O\n2 4 4 12\ndirect\n0.904654 0.638571 0.696138 Li\n0.095349 0.361429 0.303861 Li\n0.594669 0.565081 0.177387 Mn\n0.907148 0.931418 0.317353 Mn\n0.405335 0.434921 0.822636 Mn\n0.092842 0.068582 0.682646 Mn\n0.414096 0.738636 0.491774 B\n0.585907 0.261360 0.508228 B\n0.926980 0.281627 0.995014 B\n0.073016 0.718375 0.004980 B\n0.325686 0.644593 0.986090 O\n0.674309 0.355411 0.013906 O\n0.947171 0.833418 0.871621 O\n0.052820 0.166585 0.128377 O\n0.042573 0.350583 0.828614 O\n0.957427 0.649418 0.171382 O\n0.162579 0.797415 0.518473 O\n0.837427 0.202580 0.481527 O\n0.561340 0.642950 0.628239 O\n0.438668 0.357047 0.371756 O\n0.532733 0.793196 0.323002 O\n0.467270 0.206805 0.676997 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1284060066294077,
"density_atomic": 0.08839818350945339,
"volume": 248.87389227457712,
"volume_molar": 6.812516412575363,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.82459328,
"energy_per_atom": -8.173845149090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.90859328,
"band_gap": 0.0225999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.290000Z",
"spacegroup": 2
},
{
"id": "mp-757240",
"created_at": "2022-09-04T14:45:21.346786Z",
"structure_string": "Li24 Fe8 P16 O64\n1.0\n9.924327 0.000000 0.000000\n0.000000 8.583488 0.000000\n0.000000 7.104044 14.873335\nLi Fe P O\n24 8 16 64\ndirect\n0.405225 0.977199 0.449683 Li\n0.889084 0.621726 0.792034 Li\n0.617096 0.604771 0.721917 Li\n0.083957 0.280426 0.010248 Li\n0.124768 0.029220 0.248704 Li\n0.581497 0.248380 0.999823 Li\n0.081497 0.751620 0.500177 Li\n0.624768 0.970780 0.251296 Li\n0.583957 0.719574 0.489752 Li\n0.117096 0.395229 0.778083 Li\n0.389084 0.378274 0.707966 Li\n0.905225 0.022801 0.050317 Li\n0.094775 0.977199 0.949683 Li\n0.610916 0.621726 0.292034 Li\n0.882904 0.604771 0.221917 Li\n0.416043 0.280426 0.510248 Li\n0.375232 0.029220 0.748704 Li\n0.918503 0.248380 0.499823 Li\n0.418503 0.751620 0.000177 Li\n0.875232 0.970780 0.751296 Li\n0.916043 0.719574 0.989752 Li\n0.382904 0.395229 0.278083 Li\n0.110916 0.378274 0.207966 Li\n0.594775 0.022801 0.550317 Li\n0.867496 0.033041 0.378963 Fe\n0.378605 0.565922 0.861760 Fe\n0.878605 0.434078 0.638240 Fe\n0.367496 0.966959 0.121037 Fe\n0.632504 0.033041 0.878963 Fe\n0.121395 0.565922 0.361760 Fe\n0.621395 0.434078 0.138240 Fe\n0.132504 0.966959 0.621037 Fe\n0.854865 0.253476 0.157984 P\n0.353041 0.778873 0.638857 P\n0.837743 0.829215 0.600310 P\n0.335825 0.371372 0.085438 P\n0.835825 0.628628 0.414562 P\n0.337743 0.170785 0.899690 P\n0.853041 0.221127 0.861143 P\n0.354865 0.746524 0.342016 P\n0.645135 0.253476 0.657984 P\n0.146959 0.778873 0.138857 P\n0.662257 0.829215 0.100310 P\n0.164175 0.371372 0.585438 P\n0.664175 0.628628 0.914562 P\n0.162257 0.170785 0.399690 P\n0.646959 0.221127 0.361143 P\n0.145135 0.746524 0.842016 P\n0.058306 0.022836 0.417442 O\n0.579438 0.599410 0.842275 O\n0.769079 0.776919 0.692342 O\n0.186640 0.341777 0.109363 O\n0.358806 0.529118 0.992728 O\n0.934285 0.150049 0.249327 O\n0.736978 0.891735 0.521952 O\n0.668674 0.061614 0.339650 O\n0.151806 0.551819 0.858198 O\n0.386584 0.607597 0.724298 O\n0.922509 0.216662 0.085384 O\n0.702144 0.200118 0.166314 O\n0.470126 0.816331 0.572717 O\n0.210077 0.763091 0.602186 O\n0.921552 0.674002 0.602941 O\n0.401563 0.208101 0.083886 O\n0.901563 0.791899 0.416114 O\n0.421552 0.325998 0.897059 O\n0.710077 0.236909 0.897814 O\n0.202144 0.799882 0.333686 O\n0.970126 0.183669 0.927283 O\n0.422509 0.783338 0.414616 O\n0.886584 0.392403 0.775702 O\n0.651806 0.448181 0.641802 O\n0.168674 0.938386 0.160350 O\n0.236978 0.108265 0.978048 O\n0.434285 0.849951 0.250673 O\n0.686640 0.658223 0.390637 O\n0.858806 0.470882 0.507272 O\n0.269079 0.223081 0.807658 O\n0.558306 0.977164 0.082558 O\n0.079438 0.400590 0.657725 O\n0.920562 0.599410 0.342275 O\n0.441694 0.022836 0.917442 O\n0.730921 0.776919 0.192342 O\n0.141194 0.529118 0.492728 O\n0.313360 0.341777 0.609363 O\n0.565715 0.150049 0.749327 O\n0.763022 0.891735 0.021952 O\n0.831326 0.061614 0.839650 O\n0.348194 0.551819 0.358198 O\n0.113416 0.607597 0.224298 O\n0.577491 0.216662 0.585384 O\n0.029874 0.816331 0.072717 O\n0.797856 0.200118 0.666314 O\n0.289923 0.763091 0.102186 O\n0.578448 0.674002 0.102941 O\n0.098437 0.208101 0.583886 O\n0.598437 0.791899 0.916114 O\n0.078448 0.325998 0.397059 O\n0.789923 0.236909 0.397814 O\n0.529874 0.183669 0.427283 O\n0.297856 0.799882 0.833686 O\n0.077491 0.783338 0.914616 O\n0.613416 0.392403 0.275702 O\n0.848194 0.448181 0.141802 O\n0.331326 0.938386 0.660350 O\n0.263022 0.108265 0.478048 O\n0.065715 0.849951 0.750673 O\n0.641194 0.470882 0.007272 O\n0.813360 0.658223 0.890637 O\n0.230921 0.223081 0.307658 O\n0.420562 0.400590 0.157725 O\n0.941694 0.977164 0.582558 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.795396833849438,
"density_atomic": 0.08839847907634842,
"volume": 1266.9901243806164,
"volume_molar": 6.812493634419625,
"formula_full": "Li24 Fe8 P16 O64",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -798.30686757,
"energy_per_atom": -7.127739889017858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -736.29086757,
"band_gap": 2.4927,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9990544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.438000Z",
"spacegroup": 14
},
{
"id": "mp-534793",
"created_at": "2022-09-04T14:40:15.526426Z",
"structure_string": "K1 Ca5 Mg5 Al1 Si12 O36\n1.0\n4.507708 4.906772 0.000000\n-4.507708 4.906772 0.000000\n0.000000 4.393296 15.343291\nK Ca Mg Al Si O\n1 5 5 1 12 36\ndirect\n0.305609 0.694391 0.000000 K\n0.700886 0.305297 0.167639 Ca\n0.303135 0.700937 0.332161 Ca\n0.699624 0.300376 0.500000 Ca\n0.299063 0.696865 0.667839 Ca\n0.694703 0.299114 0.832361 Ca\n0.094408 0.903810 0.165881 Mg\n0.907700 0.090866 0.333920 Mg\n0.093705 0.906295 0.500000 Mg\n0.909134 0.092300 0.666080 Mg\n0.096190 0.905592 0.834119 Mg\n0.905652 0.094348 0.000000 Al\n0.378099 0.195714 0.009495 Si\n0.804286 0.621901 0.990505 Si\n0.188559 0.376096 0.176336 Si\n0.624202 0.806262 0.156660 Si\n0.381028 0.192400 0.340415 Si\n0.809249 0.621727 0.326302 Si\n0.194679 0.379164 0.506388 Si\n0.620836 0.805321 0.493612 Si\n0.378273 0.190751 0.673698 Si\n0.807600 0.618972 0.659585 Si\n0.193738 0.375798 0.843340 Si\n0.623904 0.811441 0.823664 Si\n0.346369 0.356668 0.916029 O\n0.617064 0.115565 0.982136 O\n0.178359 0.053123 0.034679 O\n0.946877 0.821641 0.965321 O\n0.884435 0.382936 0.017864 O\n0.368954 0.322458 0.090617 O\n0.643332 0.653631 0.083971 O\n0.091157 0.602627 0.152809 O\n0.026177 0.194944 0.203936 O\n0.800302 0.978770 0.121185 O\n0.391526 0.885822 0.184399 O\n0.331080 0.368836 0.253426 O\n0.668167 0.642968 0.248000 O\n0.612422 0.112377 0.308125 O\n0.204760 0.025922 0.369641 O\n0.975109 0.798500 0.297847 O\n0.884277 0.388081 0.356277 O\n0.371946 0.329617 0.418920 O\n0.632914 0.668245 0.414761 O\n0.116380 0.611203 0.475098 O\n0.027628 0.203127 0.535648 O\n0.796873 0.972372 0.464352 O\n0.388797 0.883620 0.524902 O\n0.331755 0.367086 0.585239 O\n0.670383 0.628054 0.581080 O\n0.611919 0.115723 0.643723 O\n0.201500 0.024891 0.702153 O\n0.974078 0.795240 0.630359 O\n0.887623 0.387578 0.691875 O\n0.357032 0.331833 0.752000 O\n0.631164 0.668920 0.746574 O\n0.114178 0.608474 0.815601 O\n0.021230 0.199698 0.878815 O\n0.805056 0.973823 0.796064 O\n0.397373 0.908843 0.847191 O\n0.677542 0.631046 0.909383 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"K",
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-K-Mg-O-Si",
"density": 3.1829217970492487,
"density_atomic": 0.08839975856013596,
"volume": 678.7348854486252,
"volume_molar": 6.812395031490161,
"formula_full": "K1 Ca5 Mg5 Al1 Si12 O36",
"formula_reduced": "KCa5Mg5Al(SiO3)12",
"formula_anonymous": "ABC5D5E12F36",
"energy": -464.27998406,
"energy_per_atom": -7.737999734333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.54798406,
"band_gap": 4.8377,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.798000Z",
"spacegroup": 5
},
{
"id": "mp-1235254",
"created_at": "2022-09-04T14:39:14.903135Z",
"structure_string": "Li1 Fe8 O12 F4\n1.0\n0.007533 0.003903 -5.985951\n4.552195 4.556468 -0.008514\n5.180337 -5.191480 2.989955\nLi Fe O F\n1 8 12 4\ndirect\n0.461433 0.737150 0.752030 Li\n0.505429 0.008465 0.022234 Fe\n0.001704 0.997620 0.001637 Fe\n0.781004 0.495736 0.060064 Fe\n0.240462 0.499041 0.987826 Fe\n0.504606 0.009050 0.497841 Fe\n0.974952 0.999087 0.446589 Fe\n0.748430 0.504263 0.500140 Fe\n0.244339 0.492987 0.477582 Fe\n0.841724 0.000102 0.178210 O\n0.506398 0.308978 0.009479 O\n0.999486 0.304424 0.004889 O\n0.505847 0.693761 0.000480 O\n0.752039 0.197268 0.493717 O\n0.242779 0.192485 0.488021 O\n0.994724 0.690865 0.003357 O\n0.184945 0.995728 0.854176 O\n0.909303 0.503800 0.324802 O\n0.565935 0.503233 0.649849 O\n0.749197 0.810397 0.495805 O\n0.253998 0.807017 0.502177 O\n0.352916 0.997734 0.212497 F\n0.645875 0.990851 0.801291 F\n0.396424 0.502641 0.287279 F\n0.104800 0.507318 0.698027 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.23750821728187,
"density_atomic": 0.08840001402386544,
"volume": 282.805384999721,
"volume_molar": 6.812375344617251,
"formula_full": "Li1 Fe8 O12 F4",
"formula_reduced": "LiFe8(O3F)4",
"formula_anonymous": "AB4C8D12",
"energy": -179.61481243999998,
"energy_per_atom": -7.184592497599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.47481244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9950306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.228000Z",
"spacegroup": 1
},
{
"id": "mp-1290641",
"created_at": "2022-09-04T14:45:56.476570Z",
"structure_string": "Li2 V10 O14 F2\n1.0\n0.000029 4.339853 4.339416\n4.295090 -4.305682 -0.034053\n4.262988 4.207084 -8.546535\nLi V O F\n2 10 14 2\ndirect\n0.760623 0.881995 0.639293 Li\n0.762402 0.384795 0.140039 Li\n0.382904 0.197069 0.568813 V\n0.365690 0.430628 0.803219 V\n0.372412 0.943051 0.306039 V\n0.868144 0.430618 0.803238 V\n0.876620 0.943047 0.306042 V\n0.988692 0.986906 0.990532 V\n0.994490 0.498731 0.490295 V\n0.374900 0.679165 0.070651 V\n0.366017 0.926627 0.805485 V\n0.369303 0.434217 0.304410 V\n0.124581 0.558766 0.690266 O\n0.123948 0.060347 0.187542 O\n0.616412 0.070958 0.701937 O\n0.631205 0.594094 0.193505 O\n0.156253 0.070790 0.701931 O\n0.156613 0.594117 0.193544 O\n0.628220 0.549697 0.706608 O\n0.620497 0.040645 0.200287 O\n0.127912 0.326039 0.929619 O\n0.132158 0.837617 0.426990 O\n0.133891 0.793305 0.931787 O\n0.125961 0.300516 0.431346 O\n0.591269 0.793419 0.931785 O\n0.606087 0.300675 0.431297 O\n0.617951 0.305171 0.930945 F\n0.624849 0.816992 0.432558 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.116910464626499,
"density_atomic": 0.0884001148350178,
"volume": 316.7416699882883,
"volume_molar": 6.8123675758105,
"formula_full": "Li2 V10 O14 F2",
"formula_reduced": "LiV5O7F",
"formula_anonymous": "ABC5D7",
"energy": -237.89163074,
"energy_per_atom": -8.496129669285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.34963074,
"band_gap": 0.8849999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9993111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.335000Z",
"spacegroup": 8
}
]
}