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=-energy&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10197",
"results": [
{
"id": "mp-849622",
"created_at": "2022-09-04T14:41:12.768872Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.238883 0.000000 0.000000\n-2.548813 4.609058 0.000000\n-0.023208 -0.205565 20.108997\nLi Fe B O\n2 8 8 24\ndirect\n0.664854 0.642466 0.828640 Li\n0.344712 0.345541 0.450088 Li\n0.005453 0.675484 0.189251 Fe\n0.998811 0.672422 0.689865 Fe\n0.328214 0.997037 0.065062 Fe\n0.324739 0.993989 0.564267 Fe\n0.683312 0.996923 0.438469 Fe\n0.678272 0.018800 0.938527 Fe\n0.994321 0.331848 0.315088 Fe\n0.005883 0.314249 0.811877 Fe\n0.000502 0.339599 0.064172 B\n0.997637 0.337847 0.563157 B\n0.666207 0.006919 0.188658 B\n0.658630 0.003500 0.688178 B\n0.339644 0.999629 0.314145 B\n0.336281 0.994774 0.813959 B\n0.001624 0.664925 0.439916 B\n0.010511 0.669466 0.937525 B\n0.880556 0.273852 0.214351 O\n0.879936 0.271722 0.709850 O\n0.733255 0.123538 0.037952 O\n0.012295 0.596792 0.087675 O\n0.726566 0.116142 0.543427 O\n0.019701 0.598363 0.587004 O\n0.406127 0.991120 0.164736 O\n0.737590 0.652615 0.439763 O\n0.394601 0.985068 0.666381 O\n0.786212 0.726535 0.926601 O\n0.708252 0.773242 0.186697 O\n0.694264 0.763959 0.690658 O\n0.285385 0.225246 0.321623 O\n0.349961 0.258153 0.815111 O\n0.234825 0.296811 0.066077 O\n0.604367 0.024354 0.334494 O\n0.240209 0.304991 0.555182 O\n0.575155 0.965870 0.837246 O\n0.032374 0.426734 0.417116 O\n0.983574 0.404950 0.917286 O\n0.256002 0.912745 0.462729 O\n0.272842 0.878250 0.966006 O\n0.127779 0.733158 0.287256 O\n0.086212 0.742960 0.790902 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1842812406690877,
"density_atomic": 0.08649838688228075,
"volume": 485.55818800597456,
"volume_molar": 6.9621422746250525,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.50092955,
"energy_per_atom": -8.035736417857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.96492955,
"band_gap": 1.3864,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.320000Z",
"spacegroup": 1
},
{
"id": "mp-1176725",
"created_at": "2022-09-04T14:45:28.944342Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.325946 0.000000 0.000000\n0.009322 8.970875 0.000000\n0.166009 0.054960 10.169138\nLi Fe B O\n2 8 8 24\ndirect\n0.652530 0.991689 0.842551 Li\n0.340442 0.998366 0.104021 Li\n0.842230 0.835044 0.124260 Fe\n0.161083 0.830901 0.371948 Fe\n0.666051 0.658296 0.871832 Fe\n0.341051 0.665082 0.622869 Fe\n0.663833 0.334441 0.370188 Fe\n0.846974 0.169860 0.620037 Fe\n0.337135 0.339178 0.124563 Fe\n0.152761 0.168141 0.871792 Fe\n0.837269 0.828608 0.627279 B\n0.672307 0.671030 0.376559 B\n0.175231 0.831065 0.871950 B\n0.341708 0.670358 0.121436 B\n0.658392 0.328092 0.872527 B\n0.334256 0.328581 0.618371 B\n0.825504 0.169023 0.123135 B\n0.169484 0.169400 0.368381 B\n0.743112 0.968318 0.647031 O\n0.917434 0.819210 0.900972 O\n0.298906 0.962359 0.894626 O\n0.810606 0.793916 0.333258 O\n0.698439 0.703571 0.667497 O\n0.222248 0.800257 0.169941 O\n0.077276 0.807871 0.571976 O\n0.575291 0.688253 0.060396 O\n0.766408 0.531147 0.369797 O\n0.428948 0.696494 0.427836 O\n0.305885 0.707257 0.823055 O\n0.774371 0.462102 0.860203 O\n0.228898 0.535624 0.134867 O\n0.700141 0.295776 0.171237 O\n0.575934 0.302701 0.565977 O\n0.239297 0.468120 0.625435 O\n0.426762 0.310894 0.934787 O\n0.927752 0.191388 0.422614 O\n0.775157 0.199272 0.820645 O\n0.305834 0.294807 0.326631 O\n0.195725 0.205929 0.662932 O\n0.699189 0.038668 0.104926 O\n0.082709 0.179878 0.091026 O\n0.265555 0.030252 0.354707 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.182269785588093,
"density_atomic": 0.08644374735560514,
"volume": 485.86510054016827,
"volume_molar": 6.966542918629632,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.50219366999994,
"energy_per_atom": -8.03576651595238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.96619367,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.197000Z",
"spacegroup": 1
},
{
"id": "mp-757684",
"created_at": "2022-09-04T14:39:26.494479Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.222203 0.000000 0.000000\n-0.152547 9.220938 0.000000\n-2.501003 -4.446641 10.117408\nLi Fe B O\n2 8 8 24\ndirect\n0.621884 0.963467 0.596623 Li\n0.836050 0.501501 0.347705 Li\n0.652185 0.643230 0.625235 Fe\n0.391799 0.066013 0.120635 Fe\n0.849353 0.851954 0.369198 Fe\n0.099901 0.431760 0.871594 Fe\n0.889631 0.571192 0.122639 Fe\n0.141526 0.152965 0.620295 Fe\n0.352354 0.343873 0.376198 Fe\n0.606256 0.930760 0.868674 Fe\n0.644051 0.302947 0.619359 B\n0.383692 0.397225 0.128536 B\n0.846751 0.192295 0.373910 B\n0.110506 0.104351 0.867634 B\n0.147500 0.819700 0.623395 B\n0.892477 0.894391 0.119037 B\n0.353126 0.678496 0.374153 B\n0.599743 0.606413 0.875222 B\n0.152185 0.920223 0.126474 O\n0.293309 0.286170 0.170342 O\n0.196106 0.468437 0.067281 O\n0.497534 0.813772 0.398028 O\n0.478484 0.559285 0.407138 O\n0.571566 0.166689 0.322691 O\n0.918876 0.330458 0.671567 O\n0.647097 0.438643 0.151383 O\n0.802035 0.786060 0.162790 O\n0.020961 0.936062 0.585237 O\n0.006884 0.689720 0.609998 O\n0.708299 0.978513 0.069190 O\n0.298941 0.029863 0.925522 O\n0.986412 0.316375 0.368602 O\n0.966707 0.093181 0.428292 O\n0.204219 0.213372 0.823860 O\n0.340581 0.578127 0.867740 O\n0.076873 0.651614 0.322482 O\n0.425874 0.846488 0.669249 O\n0.522432 0.404007 0.566841 O\n0.505015 0.176074 0.620287 O\n0.784979 0.521898 0.925474 O\n0.690659 0.714850 0.832591 O\n0.849991 0.071291 0.852969 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1736175171832097,
"density_atomic": 0.08620871558443606,
"volume": 487.1897199171657,
"volume_molar": 6.985535881347969,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.5053092,
"energy_per_atom": -8.035840695238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.9693092,
"band_gap": 1.6113000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.831000Z",
"spacegroup": 1
},
{
"id": "mp-1173546",
"created_at": "2022-09-04T14:40:14.346664Z",
"structure_string": "Nb8 Pb6 O26\n1.0\n7.574289 0.000000 0.000000\n0.000000 7.594117 0.000000\n0.000000 0.000000 10.733179\nNb Pb O\n8 6 26\ndirect\n0.751498 0.750000 0.253950 Nb\n0.000000 0.000000 0.000000 Nb\n0.248502 0.250000 0.746050 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.751498 0.250000 0.746050 Nb\n0.000000 0.500000 0.000000 Nb\n0.248502 0.750000 0.253950 Nb\n0.751726 0.750000 0.739455 Pb\n0.248274 0.750000 0.739455 Pb\n0.248274 0.250000 0.260545 Pb\n0.500000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.751726 0.250000 0.260545 Pb\n0.316183 0.939742 0.372471 O\n0.500000 0.750000 0.180329 O\n0.500000 0.250000 0.152245 O\n0.500000 0.750000 0.564960 O\n0.683817 0.939742 0.372471 O\n0.809093 0.442654 0.875021 O\n0.809093 0.942654 0.124979 O\n0.809093 0.057346 0.875021 O\n0.000000 0.250000 0.697265 O\n0.000000 0.750000 0.936381 O\n0.000000 0.750000 0.302735 O\n0.000000 0.250000 0.063619 O\n0.190907 0.942654 0.124979 O\n0.190907 0.442654 0.875021 O\n0.190907 0.057346 0.875021 O\n0.316183 0.439742 0.627529 O\n0.316183 0.560258 0.372471 O\n0.316183 0.060258 0.627529 O\n0.500000 0.250000 0.435040 O\n0.500000 0.250000 0.819671 O\n0.500000 0.750000 0.847755 O\n0.683817 0.060258 0.627529 O\n0.683817 0.439742 0.627529 O\n0.683817 0.560258 0.372471 O\n0.809093 0.557346 0.124979 O\n0.190907 0.557346 0.124979 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 6.461796776840477,
"density_atomic": 0.06479066886574977,
"volume": 617.3728516815045,
"volume_molar": 9.294765535571557,
"formula_full": "Nb8 Pb6 O26",
"formula_reduced": "Nb4Pb3O13",
"formula_anonymous": "A3B4C13",
"energy": -337.50644276,
"energy_per_atom": -8.437661069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.64444276,
"band_gap": 2.2052000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.885000Z",
"spacegroup": 51
},
{
"id": "mp-23512",
"created_at": "2022-09-04T14:47:27.389035Z",
"structure_string": "Mn16 Cl6 O20\n1.0\n8.114155 -0.004864 -4.678870\n-5.404916 7.649717 -0.008760\n-0.003436 0.004864 9.366500\nMn Cl O\n16 6 20\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.750000 0.250000 Mn\n0.500000 0.250000 0.750000 Mn\n0.648502 0.000000 0.648502 Mn\n0.648502 0.648502 0.000000 Mn\n0.351498 0.351498 0.000000 Mn\n0.351498 0.000000 0.351498 Mn\n0.351559 0.000007 0.000007 Mn\n0.648441 0.648447 0.648447 Mn\n0.648441 0.999993 0.999993 Mn\n0.000000 0.648447 0.000007 Mn\n0.000000 0.000007 0.648447 Mn\n0.000000 0.999993 0.351553 Mn\n0.000000 0.351553 0.999993 Mn\n0.351559 0.351553 0.351553 Mn\n0.000000 0.304012 0.304012 Cl\n0.000000 0.695988 0.695988 Cl\n0.000000 0.696079 0.303921 Cl\n0.000000 0.303921 0.696079 Cl\n0.607841 0.303921 0.303921 Cl\n0.392159 0.696079 0.696079 Cl\n0.199053 0.099545 0.900491 O\n0.800947 0.701438 0.900491 O\n0.800947 0.099509 0.900455 O\n0.199053 0.900491 0.099545 O\n0.800947 0.900491 0.701438 O\n0.800947 0.900455 0.099509 O\n0.199053 0.298562 0.099509 O\n0.199053 0.099509 0.298562 O\n0.500000 0.403699 0.903699 O\n0.500000 0.903699 0.403699 O\n0.500000 0.596301 0.096301 O\n0.500000 0.096301 0.596301 O\n0.807498 0.403749 0.903749 O\n0.500000 0.903749 0.096251 O\n0.500000 0.596251 0.403749 O\n0.192502 0.096251 0.596251 O\n0.500000 0.096251 0.903749 O\n0.500000 0.403749 0.596251 O\n0.807498 0.903749 0.403749 O\n0.192502 0.596251 0.096251 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O",
"density": 4.033794213030756,
"density_atomic": 0.0722714866469521,
"volume": 581.1420512929391,
"volume_molar": 8.332664843907665,
"formula_full": "Mn16 Cl6 O20",
"formula_reduced": "Mn8Cl3O10",
"formula_anonymous": "A3B8C10",
"energy": -337.50753013,
"energy_per_atom": -8.03589357452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.39553013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 65.9997223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.844000Z",
"spacegroup": 225
},
{
"id": "mp-770237",
"created_at": "2022-09-04T14:40:25.452681Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.232254 0.000000 0.000000\n0.000000 8.373659 0.000000\n0.000000 0.748157 10.202424\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.530570 0.743300 0.876525 Li\n0.969430 0.743300 0.376525 Li\n0.030570 0.256700 0.623475 Li\n0.469430 0.256700 0.123475 Li\n0.252270 0.670044 0.602909 Mn\n0.247730 0.670044 0.102909 Mn\n0.752270 0.329956 0.897091 Mn\n0.747730 0.329956 0.397091 Mn\n0.753192 0.573799 0.637839 P\n0.746808 0.573799 0.137839 P\n0.253192 0.426201 0.862161 P\n0.246808 0.426201 0.362161 P\n0.250486 0.949378 0.644927 C\n0.249514 0.949378 0.144927 C\n0.750487 0.050622 0.855073 C\n0.749514 0.050622 0.355073 C\n0.243561 0.894796 0.527478 O\n0.735645 0.909458 0.830543 O\n0.256439 0.894796 0.027478 O\n0.272457 0.827792 0.735381 O\n0.764355 0.909458 0.330543 O\n0.227543 0.827792 0.235381 O\n0.942329 0.687988 0.597764 O\n0.556037 0.672329 0.590897 O\n0.943963 0.672329 0.090897 O\n0.557671 0.687988 0.097764 O\n0.277297 0.585356 0.928440 O\n0.740831 0.534471 0.789025 O\n0.222703 0.585356 0.428440 O\n0.759169 0.534471 0.289025 O\n0.240831 0.465529 0.710975 O\n0.777297 0.414644 0.571560 O\n0.259169 0.465529 0.210975 O\n0.722703 0.414644 0.071560 O\n0.056037 0.327671 0.909103 O\n0.442329 0.312012 0.902236 O\n0.443963 0.327671 0.409103 O\n0.057671 0.312012 0.402236 O\n0.772457 0.172208 0.764619 O\n0.235645 0.090542 0.669457 O\n0.727543 0.172208 0.264619 O\n0.743561 0.105204 0.972522 O\n0.264355 0.090542 0.169457 O\n0.756439 0.105204 0.472522 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7053494439087684,
"density_atomic": 0.08263973045906736,
"volume": 532.4315526633261,
"volume_molar": 7.28722217091796,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.51032473000004,
"energy_per_atom": -7.670689198409092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.60232473,
"band_gap": 0.7422,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.022914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.300000Z",
"spacegroup": 14
},
{
"id": "mp-768688",
"created_at": "2022-09-04T14:43:17.093759Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240427 0.000000 0.000000\n0.000000 5.115696 0.000000\n0.000000 1.211182 16.665236\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.471219 0.241815 0.131802 Li\n0.971219 0.758185 0.368198 Li\n0.028781 0.241815 0.631802 Li\n0.528781 0.758185 0.868198 Li\n0.760427 0.794563 0.164874 Mn\n0.260427 0.205437 0.335126 Mn\n0.739573 0.794563 0.664874 Mn\n0.239573 0.205437 0.835126 Mn\n0.254260 0.723041 0.212870 P\n0.754260 0.276959 0.287130 P\n0.245740 0.723041 0.712870 P\n0.745740 0.276959 0.787130 P\n0.734034 0.710390 0.025743 C\n0.234034 0.289610 0.474257 C\n0.765966 0.710390 0.525743 C\n0.265966 0.289610 0.974257 C\n0.749722 0.945470 0.052966 O\n0.279519 0.337204 0.045181 O\n0.735231 0.528325 0.087074 O\n0.062896 0.792286 0.157003 O\n0.448037 0.825271 0.161874 O\n0.738723 0.142846 0.207594 O\n0.274652 0.421461 0.232617 O\n0.774652 0.578539 0.267383 O\n0.238723 0.857154 0.292406 O\n0.948037 0.174729 0.338126 O\n0.562896 0.207714 0.342997 O\n0.235231 0.471675 0.412926 O\n0.779519 0.662796 0.454819 O\n0.249722 0.054530 0.447034 O\n0.750278 0.945470 0.552966 O\n0.220481 0.337204 0.545181 O\n0.764769 0.528325 0.587074 O\n0.051963 0.825271 0.661874 O\n0.437104 0.792286 0.657003 O\n0.761277 0.142846 0.707594 O\n0.225348 0.421461 0.732617 O\n0.725348 0.578539 0.767383 O\n0.261277 0.857154 0.792406 O\n0.937104 0.207714 0.842997 O\n0.551963 0.174729 0.838126 O\n0.264769 0.471675 0.912926 O\n0.720481 0.662796 0.954819 O\n0.250278 0.054530 0.947034 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7074263437151282,
"density_atomic": 0.0827031730729502,
"volume": 532.0231179182061,
"volume_molar": 7.281632053812535,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.51923138,
"energy_per_atom": -7.670891622272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.61123138,
"band_gap": 0.7423000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5914724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.463000Z",
"spacegroup": 14
},
{
"id": "mp-1222933",
"created_at": "2022-09-04T14:41:04.781197Z",
"structure_string": "La4 Ti4 Nb4 O24\n1.0\n5.482006 0.000000 0.000000\n0.000000 7.647540 0.000000\n0.000000 0.000000 11.161861\nLa Ti Nb O\n4 4 4 24\ndirect\n0.955739 0.250355 0.540839 La\n0.544261 0.250355 0.040839 La\n0.044261 0.750355 0.459161 La\n0.455739 0.750355 0.959161 La\n0.469572 0.507439 0.642218 Ti\n0.530428 0.007439 0.357782 Ti\n0.969572 0.007439 0.857782 Ti\n0.030428 0.507439 0.142218 Ti\n0.035649 0.994500 0.146264 Nb\n0.964351 0.494500 0.853736 Nb\n0.535649 0.494500 0.353736 Nb\n0.464351 0.994500 0.646264 Nb\n0.130269 0.446574 0.708457 O\n0.377495 0.052086 0.210736 O\n0.869731 0.946574 0.291543 O\n0.622505 0.552086 0.789264 O\n0.877495 0.552086 0.289264 O\n0.630269 0.946574 0.791543 O\n0.122505 0.052086 0.710736 O\n0.369731 0.446574 0.208457 O\n0.268388 0.466226 0.472786 O\n0.231304 0.033772 0.970626 O\n0.731612 0.966226 0.527214 O\n0.768696 0.533772 0.029374 O\n0.731304 0.533772 0.529374 O\n0.768388 0.966226 0.027214 O\n0.268696 0.033772 0.470626 O\n0.231612 0.466226 0.972786 O\n0.536763 0.251749 0.642536 O\n0.963237 0.251749 0.142536 O\n0.463237 0.751749 0.357464 O\n0.036763 0.751749 0.857464 O\n0.351122 0.747300 0.622946 O\n0.148878 0.747300 0.122946 O\n0.648878 0.247300 0.377054 O\n0.851122 0.247300 0.877054 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "La-Nb-O-Ti",
"density": 5.332413254334883,
"density_atomic": 0.07693157560225908,
"volume": 467.9482997478459,
"volume_molar": 7.827918137456112,
"formula_full": "La4 Ti4 Nb4 O24",
"formula_reduced": "LaTiNbO6",
"formula_anonymous": "ABCD6",
"energy": -337.51952769,
"energy_per_atom": -9.375542435833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.03152769,
"band_gap": 2.7987,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.531000Z",
"spacegroup": 33
},
{
"id": "mp-849620",
"created_at": "2022-09-04T14:43:12.388797Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n-5.251144 0.000000 0.000000\n2.537654 4.600425 0.000000\n-0.105469 -0.300876 -20.116017\nLi Fe B O\n2 8 8 24\ndirect\n0.332524 0.355595 0.922327 Li\n0.656474 0.656069 0.550219 Li\n0.319864 0.978364 0.811854 Fe\n0.324747 0.998015 0.310621 Fe\n0.991313 0.684653 0.938593 Fe\n0.007506 0.673333 0.435731 Fe\n0.005643 0.318446 0.560684 Fe\n0.996707 0.325880 0.060449 Fe\n0.668520 0.008299 0.683994 Fe\n0.675666 0.003536 0.185224 Fe\n0.659874 0.002629 0.936396 B\n0.665594 0.002420 0.436769 B\n0.985994 0.326310 0.812779 B\n0.994265 0.340441 0.311496 B\n0.999734 0.662657 0.685076 B\n0.003922 0.659651 0.186059 B\n0.337490 0.999578 0.559626 B\n0.336131 0.996121 0.061949 B\n0.724529 0.114879 0.784796 O\n0.729503 0.127064 0.284697 O\n0.908343 0.254740 0.959501 O\n0.421756 0.031124 0.913134 O\n0.883406 0.273406 0.456589 O\n0.405888 0.976934 0.411737 O\n0.012768 0.591915 0.832672 O\n0.349961 0.261773 0.559011 O\n0.007174 0.600376 0.334412 O\n0.300421 0.234504 0.058527 O\n0.210748 0.271033 0.823818 O\n0.225507 0.294006 0.315033 O\n0.772642 0.714589 0.676795 O\n0.773375 0.706739 0.183654 O\n0.647236 0.740218 0.935533 O\n0.977701 0.398544 0.665311 O\n0.698497 0.762457 0.445441 O\n0.990798 0.400859 0.163080 O\n0.575533 0.969990 0.582601 O\n0.598221 0.018373 0.085059 O\n0.090741 0.744819 0.537070 O\n0.119158 0.726794 0.040294 O\n0.264616 0.877832 0.711856 O\n0.270612 0.873699 0.212571 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.181697037798641,
"density_atomic": 0.08642818913190137,
"volume": 485.95256272119957,
"volume_molar": 6.967796989023316,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.52707774,
"energy_per_atom": -8.036358993809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.99107774,
"band_gap": 1.3945999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.989000Z",
"spacegroup": 1
},
{
"id": "mp-761225",
"created_at": "2022-09-04T14:44:17.619523Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n-5.316546 0.000000 0.000000\n-0.033017 -9.010244 0.000000\n2.560491 4.444427 10.179737\nLi Fe B O\n2 8 8 24\ndirect\n0.398539 0.055809 0.111944 Li\n0.576743 0.916547 0.846463 Li\n0.601135 0.594175 0.869512 Fe\n0.902318 0.888230 0.120678 Fe\n0.152713 0.476998 0.621483 Fe\n0.343655 0.015223 0.370542 Fe\n0.660795 0.981610 0.621945 Fe\n0.848411 0.518416 0.371162 Fe\n0.088869 0.105218 0.874277 Fe\n0.399686 0.400635 0.125138 Fe\n0.350318 0.353669 0.367357 B\n0.110508 0.768353 0.871561 B\n0.857573 0.855635 0.374486 B\n0.594361 0.265630 0.873614 B\n0.147356 0.140593 0.619929 B\n0.401484 0.729996 0.119994 B\n0.652475 0.642037 0.627236 B\n0.887278 0.229738 0.123663 B\n0.867608 0.769601 0.900361 O\n0.532229 0.539455 0.668072 O\n0.753081 0.090904 0.103546 O\n0.425702 0.204061 0.346820 O\n0.145813 0.410133 0.426999 O\n0.215654 0.620533 0.820063 O\n0.699510 0.393193 0.861261 O\n0.972456 0.953433 0.328786 O\n0.308186 0.883724 0.168701 O\n0.361926 0.087667 0.566962 O\n0.057335 0.282391 0.625200 O\n0.604321 0.718419 0.058760 O\n0.395770 0.277712 0.936640 O\n0.640172 0.907608 0.425771 O\n0.685854 0.111827 0.820923 O\n0.031012 0.043154 0.665897 O\n0.300178 0.602477 0.133581 O\n0.786645 0.380484 0.174275 O\n0.855614 0.586398 0.567441 O\n0.578248 0.793385 0.650032 O\n0.948109 0.714705 0.371084 O\n0.245894 0.910704 0.895991 O\n0.469255 0.457079 0.326696 O\n0.128367 0.226690 0.091229 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.170662489331808,
"density_atomic": 0.08612844467774795,
"volume": 487.64377618966887,
"volume_molar": 6.992046335600292,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.52712431,
"energy_per_atom": -8.036360102619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.99112431,
"band_gap": 1.7979,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.944000Z",
"spacegroup": 1
},
{
"id": "mp-1232138",
"created_at": "2022-09-04T14:42:09.364148Z",
"structure_string": "Lu16 Mg8 S32\n1.0\n12.461034 0.000000 0.000000\n0.000000 7.429366 0.000000\n0.000000 0.000000 12.675611\nLu Mg S\n16 8 32\ndirect\n0.108762 0.882836 0.686298 Lu\n0.891238 0.117164 0.186298 Lu\n0.391238 0.882836 0.186298 Lu\n0.608762 0.117164 0.686298 Lu\n0.127497 0.381780 0.326112 Lu\n0.872503 0.618220 0.826112 Lu\n0.372503 0.381780 0.826112 Lu\n0.627497 0.618220 0.326112 Lu\n0.133691 0.629878 0.991149 Lu\n0.866309 0.370122 0.491149 Lu\n0.366309 0.629878 0.491149 Lu\n0.633691 0.370122 0.991149 Lu\n0.133650 0.129710 0.990557 Lu\n0.866350 0.870290 0.490557 Lu\n0.366350 0.129710 0.490557 Lu\n0.633650 0.870290 0.990557 Lu\n0.109797 0.380331 0.689669 Mg\n0.890203 0.619669 0.189669 Mg\n0.390203 0.380331 0.189669 Mg\n0.609797 0.619669 0.689669 Mg\n0.126085 0.877919 0.322248 Mg\n0.873915 0.122081 0.822248 Mg\n0.373915 0.877919 0.822248 Mg\n0.626085 0.122081 0.322248 Mg\n0.014478 0.875980 0.876767 S\n0.985522 0.124021 0.376767 S\n0.485522 0.875980 0.376767 S\n0.514478 0.124021 0.876767 S\n0.034163 0.375545 0.131769 S\n0.965837 0.624455 0.631769 S\n0.465837 0.375545 0.631769 S\n0.534163 0.624455 0.131769 S\n0.020805 0.375642 0.871763 S\n0.979195 0.624358 0.371763 S\n0.479195 0.375642 0.371763 S\n0.520805 0.624358 0.871763 S\n0.041234 0.875590 0.135201 S\n0.958766 0.124410 0.635201 S\n0.458766 0.875590 0.635201 S\n0.541234 0.124410 0.135201 S\n0.213342 0.880449 0.505247 S\n0.786658 0.119551 0.005247 S\n0.286658 0.880449 0.005247 S\n0.713342 0.119551 0.505247 S\n0.214371 0.380151 0.516639 S\n0.785629 0.619849 0.016639 S\n0.285629 0.380151 0.016639 S\n0.714371 0.619849 0.516639 S\n0.231725 0.130099 0.776437 S\n0.768275 0.869901 0.276437 S\n0.268275 0.130099 0.276437 S\n0.731725 0.869901 0.776437 S\n0.232326 0.632643 0.777146 S\n0.767674 0.367357 0.277146 S\n0.267674 0.632643 0.277146 S\n0.732326 0.367357 0.777146 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"S"
],
"chemical_system": "Lu-Mg-S",
"density": 5.688523396128208,
"density_atomic": 0.047721412448408995,
"volume": 1173.477420865128,
"volume_molar": 12.619368227020644,
"formula_full": "Lu16 Mg8 S32",
"formula_reduced": "Lu2MgS4",
"formula_anonymous": "AB2C4",
"energy": -337.52773225,
"energy_per_atom": -6.027280933035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.43173225,
"band_gap": 1.5361999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.372000Z",
"spacegroup": 29
},
{
"id": "mp-582023",
"created_at": "2022-09-04T14:40:15.058869Z",
"structure_string": "La21 Fe8 Sb7 C12\n1.0\n0.000000 8.229961 8.229961\n8.229961 0.000000 8.229961\n8.229961 8.229961 0.000000\nLa Fe Sb C\n21 8 7 12\ndirect\n0.867137 0.867137 0.867137 La\n0.500000 0.500000 0.844193 La\n0.398588 0.867137 0.867137 La\n0.844193 0.155807 0.500000 La\n0.155807 0.500000 0.500000 La\n0.155807 0.500000 0.844193 La\n0.500000 0.155807 0.844193 La\n0.500000 0.844193 0.500000 La\n0.844193 0.500000 0.155807 La\n0.500000 0.500000 0.155807 La\n0.132863 0.132863 0.132863 La\n0.132863 0.601412 0.132863 La\n0.500000 0.155807 0.500000 La\n0.500000 0.844193 0.155807 La\n0.155807 0.844193 0.500000 La\n0.132863 0.132863 0.601412 La\n0.500000 0.500000 0.500000 La\n0.867137 0.398588 0.867137 La\n0.601412 0.132863 0.132863 La\n0.867137 0.867137 0.398588 La\n0.844193 0.500000 0.500000 La\n0.910631 0.696456 0.696456 Fe\n0.089369 0.303544 0.303544 Fe\n0.696456 0.696456 0.696456 Fe\n0.303544 0.089369 0.303544 Fe\n0.696456 0.910631 0.696456 Fe\n0.696456 0.696456 0.910631 Fe\n0.303544 0.303544 0.089369 Fe\n0.303544 0.303544 0.303544 Fe\n0.774518 0.774518 0.225482 Sb\n0.774518 0.225482 0.225482 Sb\n0.774518 0.225482 0.774518 Sb\n0.225482 0.225482 0.774518 Sb\n0.000000 0.000000 0.000000 Sb\n0.225482 0.774518 0.225482 Sb\n0.225482 0.774518 0.774518 Sb\n0.389855 0.110145 0.110145 C\n0.110145 0.389855 0.110145 C\n0.610145 0.889855 0.610145 C\n0.389855 0.110145 0.389855 C\n0.610145 0.610145 0.889855 C\n0.110145 0.389855 0.389855 C\n0.889855 0.889855 0.610145 C\n0.889855 0.610145 0.610145 C\n0.110145 0.110145 0.389855 C\n0.889855 0.610145 0.889855 C\n0.610145 0.889855 0.889855 C\n0.389855 0.389855 0.110145 C\n",
"nsites": 48,
"nelements": 4,
"elements": [
"La",
"Fe",
"Sb",
"C"
],
"chemical_system": "C-Fe-La-Sb",
"density": 6.4943321786959,
"density_atomic": 0.04305443656144116,
"volume": 1114.8676845765067,
"volume_molar": 13.987271094364594,
"formula_full": "La21 Fe8 Sb7 C12",
"formula_reduced": "La21Fe8Sb7C12",
"formula_anonymous": "A7B8C12D21",
"energy": -337.54710675,
"energy_per_atom": -7.032231390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.20310675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3314369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.841000Z",
"spacegroup": 225
}
]
}