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=id&page=11553",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11551",
"results": [
{
"id": "mp-850367",
"created_at": "2022-09-04T14:42:15.132980Z",
"structure_string": "Li4 Mn5 Sn1 P6 O24\n1.0\n8.654597 0.000000 0.000000\n3.960425 7.760496 0.000000\n3.950619 2.465588 7.367412\nLi Mn Sn P O\n4 5 1 6 24\ndirect\n0.251755 0.648139 0.849798 Li\n0.706791 0.355829 0.149927 Li\n0.357450 0.146329 0.710820 Li\n0.148280 0.703879 0.359164 Li\n0.981161 0.000088 0.995530 Mn\n0.654101 0.652321 0.646511 Mn\n0.512506 0.500479 0.495639 Mn\n0.846923 0.848855 0.846556 Mn\n0.345447 0.340948 0.346928 Mn\n0.149288 0.148705 0.154777 Sn\n0.943809 0.559385 0.255357 P\n0.558296 0.253886 0.944067 P\n0.254177 0.942105 0.561289 P\n0.753954 0.056344 0.445064 P\n0.435142 0.751037 0.052845 P\n0.066313 0.448311 0.756630 P\n0.531014 0.319198 0.094612 O\n0.323976 0.089856 0.532064 O\n0.090509 0.525344 0.331282 O\n0.948225 0.735422 0.089418 O\n0.991286 0.394456 0.193271 O\n0.753550 0.573592 0.396456 O\n0.742783 0.100866 0.923544 O\n0.548061 0.410623 0.763850 O\n0.829092 0.018811 0.589307 O\n0.395743 0.749874 0.575960 O\n0.902669 0.090924 0.242420 O\n0.593257 0.815930 0.996772 O\n0.397286 0.182034 0.997247 O\n0.101941 0.923256 0.748377 O\n0.601839 0.248190 0.423382 O\n0.190159 0.988155 0.399075 O\n0.423127 0.599275 0.244211 O\n0.237948 0.904486 0.093482 O\n0.252903 0.418469 0.600136 O\n0.056067 0.588891 0.822364 O\n0.089388 0.247157 0.906659 O\n0.898807 0.494247 0.710129 O\n0.696750 0.903778 0.471411 O\n0.438219 0.697525 0.906668 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Sn",
"density": 3.3255856205146626,
"density_atomic": 0.08083672401007207,
"volume": 494.82460465636996,
"volume_molar": 7.449758551880029,
"formula_full": "Li4 Mn5 Sn1 P6 O24",
"formula_reduced": "Li4Mn5Sn(PO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -309.41686554999995,
"energy_per_atom": -7.735421638749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.58886555,
"band_gap": 2.0280000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.02292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.734000Z",
"spacegroup": 1
},
{
"id": "mp-850371",
"created_at": "2022-09-04T14:42:13.745166Z",
"structure_string": "Na12 V4 B8 As2 O32\n1.0\n0.000000 7.054584 7.054584\n7.054584 0.000000 7.054584\n7.054584 7.054584 0.000000\nNa V B As O\n12 4 8 2 32\ndirect\n0.537483 0.962517 0.962517 Na\n0.537483 0.537483 0.962517 Na\n0.287483 0.287483 0.712517 Na\n0.962517 0.537483 0.537483 Na\n0.712517 0.287483 0.712517 Na\n0.287483 0.712517 0.287483 Na\n0.537483 0.962517 0.537483 Na\n0.962517 0.537483 0.962517 Na\n0.287483 0.712517 0.712517 Na\n0.962517 0.962517 0.537483 Na\n0.712517 0.712517 0.287483 Na\n0.712517 0.287483 0.287483 Na\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.256205 0.914598 0.914598 B\n0.335402 0.335402 0.993795 B\n0.914598 0.256205 0.914598 B\n0.335402 0.335402 0.335402 B\n0.335402 0.993795 0.335402 B\n0.914598 0.914598 0.914598 B\n0.993795 0.335402 0.335402 B\n0.914598 0.914598 0.256205 B\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.570421 0.570421 0.288737 O\n0.570421 0.570421 0.570421 O\n0.570421 0.288737 0.570421 O\n0.221576 0.490503 0.297960 O\n0.288737 0.570421 0.570421 O\n0.490503 0.221576 0.989961 O\n0.989961 0.297960 0.490503 O\n0.297960 0.490503 0.989961 O\n0.260039 0.028424 0.952040 O\n0.028424 0.260039 0.759497 O\n0.490503 0.297960 0.221576 O\n0.221576 0.297960 0.989961 O\n0.260039 0.759497 0.028424 O\n0.952040 0.028424 0.759497 O\n0.490503 0.989961 0.297960 O\n0.297960 0.989961 0.221576 O\n0.952040 0.260039 0.028424 O\n0.297960 0.221576 0.490503 O\n0.759497 0.260039 0.952040 O\n0.989961 0.490503 0.221576 O\n0.028424 0.952040 0.260039 O\n0.221576 0.989961 0.490503 O\n0.759497 0.952040 0.028424 O\n0.989961 0.221576 0.297960 O\n0.952040 0.759497 0.260039 O\n0.260039 0.952040 0.759497 O\n0.759497 0.028424 0.260039 O\n0.961263 0.679579 0.679579 O\n0.028424 0.759497 0.952040 O\n0.679579 0.961263 0.679579 O\n0.679579 0.679579 0.679579 O\n0.679579 0.679579 0.961263 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"V",
"B",
"As",
"O"
],
"chemical_system": "As-B-Na-O-V",
"density": 2.903938458098049,
"density_atomic": 0.08260070817921365,
"volume": 702.1731566049166,
"volume_molar": 7.290664805117812,
"formula_full": "Na12 V4 B8 As2 O32",
"formula_reduced": "Na6V2B4AsO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -411.31233463,
"energy_per_atom": -7.091591976379311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.52833463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7330233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.293000Z",
"spacegroup": 203
},
{
"id": "mp-850378",
"created_at": "2022-09-04T14:43:49.327847Z",
"structure_string": "H44 S8 N12 O28\n1.0\n6.154737 0.000000 0.000000\n0.000000 9.953539 0.000000\n0.000000 0.000000 13.242838\nH S N O\n44 8 12 28\ndirect\n0.716999 0.051848 0.354506 H\n0.681264 0.017707 0.977564 H\n0.033758 0.071116 0.617697 H\n0.178939 0.062642 0.322236 H\n0.307778 0.088652 0.588610 H\n0.703538 0.080477 0.094286 H\n0.231538 0.134293 0.206598 H\n0.834383 0.159459 0.999877 H\n0.563224 0.168755 0.006011 H\n0.363328 0.185995 0.312415 H\n0.101092 0.222912 0.295562 H\n0.601092 0.277088 0.795562 H\n0.863328 0.314005 0.812415 H\n0.063224 0.331245 0.506011 H\n0.334383 0.340541 0.499877 H\n0.731538 0.365707 0.706598 H\n0.203538 0.419523 0.594286 H\n0.807778 0.411348 0.088610 H\n0.678939 0.437358 0.822236 H\n0.533758 0.428884 0.117697 H\n0.181264 0.482293 0.477564 H\n0.216999 0.448152 0.854506 H\n0.716999 0.551848 0.145494 H\n0.681264 0.517707 0.522436 H\n0.033758 0.571116 0.882303 H\n0.178939 0.562642 0.177764 H\n0.307778 0.588652 0.911390 H\n0.703538 0.580477 0.405714 H\n0.231538 0.634293 0.293402 H\n0.834383 0.659459 0.500123 H\n0.563224 0.668755 0.493989 H\n0.363328 0.685995 0.187585 H\n0.101092 0.722912 0.204438 H\n0.601092 0.777088 0.704438 H\n0.863328 0.814005 0.687585 H\n0.063224 0.831245 0.993989 H\n0.334383 0.840541 0.000123 H\n0.731538 0.865707 0.793402 H\n0.203538 0.919523 0.905714 H\n0.807778 0.911348 0.411390 H\n0.678939 0.937358 0.677764 H\n0.533758 0.928884 0.382303 H\n0.181264 0.982293 0.022436 H\n0.216999 0.948152 0.645494 H\n0.220255 0.128832 0.764419 S\n0.702776 0.202293 0.535217 S\n0.202776 0.297707 0.035217 S\n0.720255 0.371168 0.264419 S\n0.220255 0.628832 0.735581 S\n0.702776 0.702293 0.964783 S\n0.202776 0.797707 0.464783 S\n0.720255 0.871168 0.235581 S\n0.194612 0.050990 0.641012 N\n0.695702 0.106042 0.019082 N\n0.218357 0.150620 0.284555 N\n0.718357 0.349380 0.784555 N\n0.195702 0.393958 0.519082 N\n0.694612 0.449010 0.141012 N\n0.194612 0.550990 0.858988 N\n0.695702 0.606042 0.480918 N\n0.218357 0.650620 0.215445 N\n0.718357 0.849380 0.715445 N\n0.195702 0.893958 0.980918 N\n0.694612 0.949010 0.358988 N\n0.030311 0.076100 0.816083 O\n0.428319 0.079915 0.801396 O\n0.750730 0.110658 0.621563 O\n0.196035 0.155089 0.072563 O\n0.485279 0.167211 0.491045 O\n0.877394 0.189286 0.458000 O\n0.711790 0.229645 0.237523 O\n0.211790 0.270355 0.737523 O\n0.377394 0.310714 0.958000 O\n0.985279 0.332789 0.991045 O\n0.696035 0.344911 0.572563 O\n0.250730 0.389342 0.121563 O\n0.928319 0.420085 0.301396 O\n0.530311 0.423900 0.316083 O\n0.030311 0.576100 0.683917 O\n0.428319 0.579915 0.698604 O\n0.750730 0.610658 0.878437 O\n0.196035 0.655089 0.427437 O\n0.485279 0.667211 0.008955 O\n0.877394 0.689286 0.042000 O\n0.711790 0.729645 0.262477 O\n0.211790 0.770355 0.762477 O\n0.377394 0.810714 0.542000 O\n0.985279 0.832789 0.508955 O\n0.696035 0.844911 0.927437 O\n0.250730 0.889342 0.378437 O\n0.928319 0.920085 0.198604 O\n0.530311 0.923900 0.183917 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.8768025857114765,
"density_atomic": 0.11340174537393603,
"volume": 811.2749913736782,
"volume_molar": 5.310448036000083,
"formula_full": "H44 S8 N12 O28",
"formula_reduced": "H11S2N3O7",
"formula_anonymous": "A2B3C7D11",
"energy": -522.87854197,
"energy_per_atom": -5.683462412717391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.31054197,
"band_gap": 4.922,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.945000Z",
"spacegroup": 33
},
{
"id": "mp-850393",
"created_at": "2022-09-04T14:40:06.595164Z",
"structure_string": "Fe6 O8 F4\n1.0\n3.279551 3.280966 0.000000\n-3.279551 3.280966 0.000000\n0.000000 0.042991 9.150776\nFe O F\n6 8 4\ndirect\n0.035620 0.018080 0.843387 Fe\n0.981920 0.964380 0.156613 Fe\n0.019710 0.980290 0.500000 Fe\n0.505461 0.494539 0.000000 Fe\n0.476707 0.511057 0.661039 Fe\n0.488943 0.523293 0.338961 Fe\n0.209246 0.790754 0.000000 O\n0.179095 0.801559 0.327579 O\n0.198441 0.820905 0.672421 O\n0.679682 0.676570 0.163672 O\n0.695699 0.702645 0.503122 O\n0.323430 0.320318 0.836328 O\n0.297355 0.304301 0.496878 O\n0.805600 0.194400 0.000000 O\n0.707498 0.704261 0.831706 F\n0.295739 0.292502 0.168294 F\n0.808089 0.208237 0.670314 F\n0.791763 0.191911 0.329686 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.545495257200429,
"density_atomic": 0.09140468705833135,
"volume": 196.9264441386142,
"volume_molar": 6.588437588716731,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -129.9972471,
"energy_per_atom": -7.222069283333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.1172471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.001536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.322000Z",
"spacegroup": 5
},
{
"id": "mp-850394",
"created_at": "2022-09-04T14:42:22.147901Z",
"structure_string": "Li1 V3 O1 F11\n1.0\n5.511037 0.000000 0.000000\n-0.341147 5.992508 0.000000\n-1.608078 -0.466715 6.819867\nLi V O F\n1 3 1 11\ndirect\n0.298298 0.560444 0.053740 Li\n0.973252 0.005309 0.986649 V\n0.398863 0.850127 0.660804 V\n0.604801 0.148676 0.368976 V\n0.655270 0.996362 0.841603 O\n0.080231 0.290180 0.972366 F\n0.425208 0.604326 0.816943 F\n0.109063 0.925891 0.761554 F\n0.351447 0.139997 0.516712 F\n0.826352 0.300204 0.558149 F\n0.207742 0.687978 0.454518 F\n0.650503 0.858979 0.477899 F\n0.861283 0.088379 0.223381 F\n0.519782 0.407830 0.244933 F\n0.359805 0.988200 0.156003 F\n0.981450 0.714901 0.043960 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.8366572490614717,
"density_atomic": 0.07103986511561831,
"volume": 225.2256528634984,
"volume_molar": 8.47712865191803,
"formula_full": "Li1 V3 O1 F11",
"formula_reduced": "LiV3OF11",
"formula_anonymous": "ABC3D11",
"energy": -102.60906239,
"energy_per_atom": -6.413066399375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.74006239,
"band_gap": 1.7972,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.365000Z",
"spacegroup": 1
},
{
"id": "mp-850395",
"created_at": "2022-09-04T14:45:23.265772Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.334884 0.000000 0.000000\n0.149297 5.783201 0.000000\n2.218731 0.612020 12.040318\nLi Mn B O\n2 6 6 18\ndirect\n0.574825 0.188857 0.516773 Li\n0.236782 0.856442 0.181754 Li\n0.664113 0.035286 0.284829 Mn\n0.682536 0.308142 0.049678 Mn\n0.998056 0.365133 0.627727 Mn\n0.999352 0.636757 0.392900 Mn\n0.310926 0.679777 0.945339 Mn\n0.334769 0.959532 0.717924 Mn\n0.127684 0.143803 0.391563 B\n0.202427 0.185602 0.942453 B\n0.468813 0.466152 0.723582 B\n0.538231 0.538084 0.270596 B\n0.795928 0.804759 0.062482 B\n0.873061 0.866352 0.608967 B\n0.991710 0.027984 0.663072 O\n0.350226 0.004609 0.889893 O\n0.380963 0.132698 0.400568 O\n0.950387 0.202096 0.938469 O\n0.956005 0.285720 0.459298 O\n0.369340 0.330275 0.651098 O\n0.328135 0.348389 0.992340 O\n0.683903 0.352482 0.219273 O\n0.716180 0.453143 0.734995 O\n0.291202 0.570075 0.263461 O\n0.302408 0.613973 0.790322 O\n0.672644 0.642649 0.012280 O\n0.673421 0.697472 0.319306 O\n0.028460 0.682549 0.562157 O\n0.047871 0.790864 0.069610 O\n0.629740 0.893198 0.592325 O\n0.633664 0.979910 0.116159 O\n0.033891 0.004445 0.318984 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.112827830265407,
"density_atomic": 0.08614275426141091,
"volume": 371.4763972242171,
"volume_molar": 6.9908848534434656,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.40091584,
"energy_per_atom": -8.26252862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.02691584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9995917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.020000Z",
"spacegroup": 1
},
{
"id": "mp-850396",
"created_at": "2022-09-04T14:40:08.411610Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.278521 0.000000 0.000000\n-0.034903 5.856883 0.000000\n-2.565349 -0.468458 12.145873\nLi Mn B O\n4 6 6 18\ndirect\n0.261398 0.982168 0.848327 Li\n0.738602 0.017832 0.151673 Li\n0.598219 0.295403 0.515923 Li\n0.401781 0.704597 0.484077 Li\n0.877816 0.866032 0.381994 Mn\n0.122184 0.133968 0.618006 Mn\n0.204546 0.208511 0.046853 Mn\n0.453023 0.474988 0.273213 Mn\n0.546977 0.525012 0.726787 Mn\n0.795454 0.791489 0.953147 Mn\n0.308258 0.981645 0.271313 B\n0.691742 0.018355 0.728687 B\n0.648248 0.299965 0.943981 B\n0.027003 0.367166 0.400795 B\n0.972997 0.632834 0.599205 B\n0.351752 0.700035 0.056019 B\n0.190587 0.851397 0.988109 O\n0.574476 0.877980 0.794337 O\n0.045282 0.982068 0.261127 O\n0.954718 0.017932 0.738873 O\n0.425524 0.122020 0.205663 O\n0.809413 0.148603 0.011891 O\n0.533847 0.160420 0.655200 O\n0.915240 0.197136 0.455974 O\n0.385690 0.274379 0.924863 O\n0.290085 0.388815 0.412224 O\n0.756917 0.466530 0.889127 O\n0.145676 0.478763 0.656050 O\n0.854324 0.521237 0.343950 O\n0.243083 0.533470 0.110873 O\n0.709915 0.611185 0.587776 O\n0.614310 0.725621 0.075137 O\n0.084760 0.802864 0.544026 O\n0.466153 0.839580 0.344800 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1408793554265193,
"density_atomic": 0.09054643985330439,
"volume": 375.49792189603363,
"volume_molar": 6.650886296310001,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.16992415999994,
"energy_per_atom": -8.09323306352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.79592416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.583000Z",
"spacegroup": 2
},
{
"id": "mp-850397",
"created_at": "2022-09-04T14:43:24.142248Z",
"structure_string": "Li8 Cr4 Fe10 O24\n1.0\n9.079702 0.000000 0.000000\n0.000000 5.124171 0.000000\n0.000000 1.879736 9.668258\nLi Cr Fe O\n8 4 10 24\ndirect\n0.912613 0.005422 0.742926 Li\n0.921038 0.491296 0.257723 Li\n0.583136 0.760024 0.505259 Li\n0.583687 0.503141 0.258919 Li\n0.412613 0.994578 0.257074 Li\n0.421038 0.508704 0.742277 Li\n0.083136 0.239976 0.494741 Li\n0.083687 0.496859 0.741081 Li\n0.748410 0.247717 0.503770 Cr\n0.747290 0.749343 0.998159 Cr\n0.247290 0.250657 0.001841 Cr\n0.248410 0.752283 0.496230 Cr\n0.922015 0.248125 0.004928 Fe\n0.924420 0.749364 0.495317 Fe\n0.748701 0.994585 0.257256 Fe\n0.579961 0.240548 0.997586 Fe\n0.739624 0.511921 0.741416 Fe\n0.424420 0.250636 0.504683 Fe\n0.422015 0.751875 0.995072 Fe\n0.248701 0.005415 0.742744 Fe\n0.239624 0.488079 0.258584 Fe\n0.079961 0.759452 0.002414 Fe\n0.896755 0.115819 0.382164 O\n0.896314 0.879965 0.118248 O\n0.766511 0.868379 0.618184 O\n0.761899 0.134744 0.884707 O\n0.900476 0.386721 0.623593 O\n0.904024 0.619726 0.882077 O\n0.592219 0.131356 0.379976 O\n0.759505 0.627899 0.377357 O\n0.590254 0.858887 0.123174 O\n0.757472 0.369383 0.122063 O\n0.590329 0.624544 0.879322 O\n0.590596 0.387730 0.616805 O\n0.396755 0.884181 0.617836 O\n0.396314 0.120035 0.881752 O\n0.266511 0.131621 0.381816 O\n0.400476 0.613279 0.376407 O\n0.261899 0.865256 0.115293 O\n0.404024 0.380274 0.117923 O\n0.259505 0.372101 0.622643 O\n0.090254 0.141113 0.876826 O\n0.092219 0.868644 0.620024 O\n0.257472 0.630617 0.877937 O\n0.090596 0.612270 0.383195 O\n0.090329 0.375456 0.120678 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.451785582479599,
"density_atomic": 0.10226202567055881,
"volume": 449.8248464996267,
"volume_molar": 5.888931615143793,
"formula_full": "Li8 Cr4 Fe10 O24",
"formula_reduced": "Li4Cr2Fe5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -347.22104051,
"energy_per_atom": -7.548283489347827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.17704051,
"band_gap": 0.8658000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9996617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.069000Z",
"spacegroup": 4
},
{
"id": "mp-850398",
"created_at": "2022-09-04T14:46:09.372584Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.887372 -9.718642 0.000000\n4.828455 4.829922 0.000000\n0.000000 0.000000 3.136425\nMn O F\n6 4 8\ndirect\n0.018749 0.009449 0.000000 Mn\n0.325127 0.162529 0.500000 Mn\n0.008238 0.504158 0.500000 Mn\n0.666656 0.333331 0.000000 Mn\n0.314624 0.657223 0.000000 Mn\n0.666741 0.833369 0.500000 Mn\n0.136513 0.068409 0.500000 O\n0.666677 0.023132 0.000000 O\n0.196865 0.598251 0.500000 O\n0.666630 0.643519 0.000000 O\n0.997393 0.303104 0.000000 F\n0.335922 0.363562 0.000000 F\n0.997384 0.694380 0.000000 F\n0.526221 0.263113 0.500000 F\n0.444687 0.722333 0.500000 F\n0.807071 0.403550 0.500000 F\n0.335884 0.972254 0.000000 F\n0.888617 0.944336 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.095575398372153,
"density_atomic": 0.0813679824573559,
"volume": 221.21723381102157,
"volume_molar": 7.401118447487795,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -134.98074316999998,
"energy_per_atom": -7.49893017611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.52874317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9921279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.890000Z",
"spacegroup": 65
},
{
"id": "mp-850399",
"created_at": "2022-09-04T14:42:10.765456Z",
"structure_string": "Li4 V4 P4 H4 O20\n1.0\n-3.940714 4.793988 -0.247077\n-3.006154 -0.042566 5.853479\n6.475624 8.733065 0.526103\nLi V P H O\n4 4 4 4 20\ndirect\n0.000148 0.499577 0.000188 Li\n0.999862 0.500420 0.499806 Li\n0.999640 0.000517 0.000546 Li\n0.000370 0.999493 0.499456 Li\n0.383045 0.727756 0.620806 V\n0.616931 0.272230 0.879194 V\n0.384081 0.727162 0.120194 V\n0.615938 0.272844 0.379808 V\n0.551457 0.769530 0.326835 P\n0.551518 0.769781 0.826963 P\n0.448553 0.230478 0.173171 P\n0.448479 0.230202 0.673030 P\n0.946553 0.833795 0.167047 H\n0.945317 0.834236 0.667006 H\n0.053465 0.166204 0.332956 H\n0.054649 0.165784 0.832996 H\n0.679131 0.640378 0.175412 O\n0.678463 0.641221 0.675427 O\n0.320882 0.359633 0.324594 O\n0.321522 0.358774 0.824564 O\n0.650493 0.955960 0.371799 O\n0.650779 0.956014 0.871913 O\n0.349523 0.044045 0.128207 O\n0.349218 0.043967 0.628083 O\n0.084565 0.756696 0.088019 O\n0.083875 0.756991 0.588287 O\n0.915452 0.243309 0.411983 O\n0.916091 0.243013 0.911714 O\n0.414505 0.384960 0.083794 O\n0.413610 0.385568 0.584264 O\n0.585496 0.615043 0.416211 O\n0.586386 0.614418 0.915730 O\n0.709850 0.153023 0.167354 O\n0.710089 0.152517 0.666473 O\n0.290162 0.846985 0.332649 O\n0.289904 0.847475 0.833524 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.8401450526244014,
"density_atomic": 0.09062327230246023,
"volume": 397.24895256317814,
"volume_molar": 6.645247525272282,
"formula_full": "Li4 V4 P4 H4 O20",
"formula_reduced": "LiVPHO5",
"formula_anonymous": "ABCDE5",
"energy": -265.09656112,
"energy_per_atom": -7.363793364444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.55656112,
"band_gap": 1.9456,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.620000Z",
"spacegroup": 2
},
{
"id": "mp-8504",
"created_at": "2022-09-04T14:45:17.070612Z",
"structure_string": "Yb6 Te3 O18\n1.0\n4.664686 -8.079473 0.000000\n4.664686 8.079473 0.000000\n0.000000 0.000000 5.257446\nYb Te O\n6 3 18\ndirect\n0.715983 0.715983 0.500000 Yb\n0.000000 0.284017 0.500000 Yb\n0.284017 0.000000 0.500000 Yb\n0.370366 0.370366 0.000000 Yb\n0.000000 0.629634 0.000000 Yb\n0.629634 0.000000 0.000000 Yb\n0.666667 0.333333 0.508567 Te\n0.333333 0.666667 0.491433 Te\n0.000000 0.000000 0.000000 Te\n0.751591 0.219685 0.710093 O\n0.780315 0.531906 0.710093 O\n0.468094 0.248409 0.710093 O\n0.531906 0.780315 0.289907 O\n0.248409 0.468094 0.289907 O\n0.219685 0.751591 0.289907 O\n0.582444 0.445746 0.297320 O\n0.554254 0.136698 0.297320 O\n0.863302 0.417556 0.297320 O\n0.083028 0.886021 0.793377 O\n0.113979 0.197007 0.793377 O\n0.802993 0.916972 0.793377 O\n0.197007 0.113979 0.206623 O\n0.916972 0.802993 0.206623 O\n0.886021 0.083028 0.206623 O\n0.445746 0.582444 0.702680 O\n0.417556 0.863302 0.702680 O\n0.136698 0.554254 0.702680 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Yb",
"Te",
"O"
],
"chemical_system": "O-Te-Yb",
"density": 7.16124142682474,
"density_atomic": 0.06813237043561349,
"volume": 396.2874009427804,
"volume_molar": 8.838883369970297,
"formula_full": "Yb6 Te3 O18",
"formula_reduced": "Yb2TeO6",
"formula_anonymous": "AB2C6",
"energy": -170.49339463,
"energy_per_atom": -6.314570171481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.12739463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0175026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.069000Z",
"spacegroup": 150
},
{
"id": "mp-850400",
"created_at": "2022-09-04T14:40:06.249992Z",
"structure_string": "Na12 Ni8 O16\n1.0\n5.551736 0.000000 0.000000\n0.000000 8.607441 0.000000\n0.000000 0.000000 10.068513\nNa Ni O\n12 8 16\ndirect\n0.054257 0.149227 0.096952 Na\n0.054257 0.149227 0.403048 Na\n0.151965 0.825346 0.250000 Na\n0.348035 0.325346 0.750000 Na\n0.445743 0.649227 0.903048 Na\n0.445743 0.649227 0.596952 Na\n0.554257 0.350773 0.096952 Na\n0.554257 0.350773 0.403048 Na\n0.651965 0.674654 0.250000 Na\n0.848035 0.174654 0.750000 Na\n0.945743 0.850773 0.596952 Na\n0.945743 0.850773 0.903048 Na\n0.059100 0.486734 0.122518 Ni\n0.059100 0.486734 0.377482 Ni\n0.440900 0.986734 0.877482 Ni\n0.440900 0.986734 0.622518 Ni\n0.559100 0.013266 0.122518 Ni\n0.559100 0.013266 0.377482 Ni\n0.940900 0.513266 0.622518 Ni\n0.940900 0.513266 0.877482 Ni\n0.109568 0.641342 0.750000 O\n0.190711 0.396274 0.533194 O\n0.190711 0.396274 0.966806 O\n0.221092 0.064900 0.750000 O\n0.278908 0.564900 0.250000 O\n0.309289 0.896274 0.033194 O\n0.309289 0.896274 0.466806 O\n0.390432 0.141342 0.250000 O\n0.609568 0.858658 0.750000 O\n0.690711 0.103726 0.533194 O\n0.690711 0.103726 0.966806 O\n0.721092 0.435100 0.750000 O\n0.778908 0.935100 0.250000 O\n0.809289 0.603726 0.033194 O\n0.809289 0.603726 0.466806 O\n0.890432 0.358658 0.250000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.456168605711719,
"density_atomic": 0.07482286009898093,
"volume": 481.1363793415098,
"volume_molar": 8.04853055875369,
"formula_full": "Na12 Ni8 O16",
"formula_reduced": "Na3(NiO2)2",
"formula_anonymous": "A2B3C4",
"energy": -186.7351895,
"energy_per_atom": -5.187088597222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.4151895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.835000Z",
"spacegroup": 62
}
]
}