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=-is_magnetic&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=44",
"results": [
{
"id": "mp-1176150",
"created_at": "2022-09-04T14:45:07.712255Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.992503 0.000000 0.000000\n-0.145631 5.040987 0.000000\n-0.478347 -1.060172 19.307746\nLi Mn Co O\n9 2 5 16\ndirect\n0.002925 0.372182 0.131307 Li\n0.505764 0.622102 0.368840 Li\n0.000190 0.873106 0.625882 Li\n0.498205 0.126879 0.873620 Li\n0.496638 0.875465 0.132390 Li\n0.996095 0.132651 0.367676 Li\n0.499525 0.377447 0.625243 Li\n0.000749 0.623000 0.874804 Li\n0.499605 0.249793 0.249824 Li\n0.998793 0.000136 0.000448 Mn\n0.501346 0.999841 0.499925 Mn\n0.001155 0.500004 0.499276 Co\n0.500392 0.750059 0.750226 Co\n0.497574 0.500216 0.000257 Co\n0.999795 0.749796 0.250163 Co\n0.999535 0.250032 0.749686 Co\n0.477798 0.195589 0.057654 O\n0.993370 0.477544 0.305554 O\n0.503407 0.693769 0.558138 O\n0.996165 0.937074 0.807981 O\n0.967985 0.686113 0.055138 O\n0.515140 0.918565 0.304417 O\n0.970278 0.195183 0.558295 O\n0.496962 0.436227 0.807683 O\n0.483897 0.580466 0.195507 O\n0.030189 0.807752 0.443159 O\n0.503897 0.063206 0.692490 O\n0.031417 0.309221 0.943181 O\n0.007409 0.021233 0.194092 O\n0.496309 0.305896 0.441744 O\n0.003961 0.563795 0.692626 O\n0.523528 0.805657 0.942775 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.121986128641263,
"density_atomic": 0.10986724376177474,
"volume": 291.26060602180604,
"volume_molar": 5.481288647831937,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46014337,
"energy_per_atom": -6.4831294803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.94214337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.398048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.590000Z",
"spacegroup": 1
},
{
"id": "mp-1228268",
"created_at": "2022-09-04T14:45:09.455545Z",
"structure_string": "Ba2 Nd8 Co10 O30\n1.0\n2.760095 9.002123 0.000000\n-2.760095 9.002123 0.000000\n0.000000 6.240290 11.890486\nBa Nd Co O\n2 8 10 30\ndirect\n0.492275 0.507725 0.750000 Ba\n0.507725 0.492275 0.250000 Ba\n0.289186 0.305264 0.553125 Nd\n0.094861 0.102362 0.357259 Nd\n0.897638 0.905139 0.142741 Nd\n0.694736 0.710814 0.946875 Nd\n0.710814 0.694736 0.446875 Nd\n0.305264 0.289186 0.053125 Nd\n0.102362 0.094861 0.857259 Nd\n0.905139 0.897638 0.642741 Nd\n0.292644 0.306474 0.801760 Co\n0.095457 0.105165 0.599701 Co\n0.904543 0.894835 0.400299 Co\n0.707356 0.693526 0.198240 Co\n0.500000 0.500000 0.000000 Co\n0.894835 0.904543 0.900299 Co\n0.693525 0.707356 0.698240 Co\n0.500000 0.500000 0.500000 Co\n0.306475 0.292644 0.301760 Co\n0.105165 0.095457 0.099701 Co\n0.819588 0.250282 0.060850 O\n0.579886 0.082692 0.881399 O\n0.376830 0.913069 0.669670 O\n0.192682 0.667196 0.476399 O\n0.993844 0.469194 0.283106 O\n0.332804 0.807318 0.023601 O\n0.086931 0.623170 0.830330 O\n0.917308 0.420114 0.618601 O\n0.749718 0.180412 0.439150 O\n0.530806 0.006156 0.216894 O\n0.180412 0.749718 0.939150 O\n0.006156 0.530806 0.716894 O\n0.807318 0.332804 0.523601 O\n0.623170 0.086931 0.330330 O\n0.420114 0.917308 0.118601 O\n0.667196 0.192682 0.976399 O\n0.469194 0.993844 0.783106 O\n0.250282 0.819588 0.560850 O\n0.082692 0.579886 0.381399 O\n0.913069 0.376830 0.169670 O\n0.472837 0.319683 0.647211 O\n0.279787 0.115371 0.449510 O\n0.037142 0.962858 0.250000 O\n0.884629 0.720213 0.050490 O\n0.680317 0.527163 0.852789 O\n0.720213 0.884629 0.550490 O\n0.527163 0.680317 0.352789 O\n0.319683 0.472837 0.147211 O\n0.115371 0.279787 0.949510 O\n0.962858 0.037142 0.750000 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Co",
"O"
],
"chemical_system": "Ba-Co-Nd-O",
"density": 7.0198245497154526,
"density_atomic": 0.0846196899674609,
"volume": 590.8790261371398,
"volume_molar": 7.11671333505915,
"formula_full": "Ba2 Nd8 Co10 O30",
"formula_reduced": "BaNd4(CoO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -378.65272242,
"energy_per_atom": -7.5730544484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.66272242,
"band_gap": 0.0096000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0366327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.077000Z",
"spacegroup": 15
},
{
"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
"volume": 1816.4860060630497,
"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
"energy_per_atom": -8.019017755897437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.40276992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
},
{
"id": "mp-1177872",
"created_at": "2022-09-04T14:45:08.569451Z",
"structure_string": "Li4 Ni10 O18\n1.0\n-6.481628 0.000000 0.000000\n3.140791 6.920125 0.000000\n-0.359390 -3.414695 -6.910975\nLi Ni O\n4 10 18\ndirect\n0.543878 0.704455 0.042264 Li\n0.326723 0.832771 0.830309 Li\n0.989652 0.519422 0.481954 Li\n0.451820 0.278472 0.949078 Li\n0.221382 0.891619 0.220579 Ni\n0.450056 0.778665 0.442199 Ni\n0.110068 0.441358 0.109076 Ni\n0.669147 0.661960 0.661611 Ni\n0.335454 0.332654 0.332194 Ni\n0.988813 0.001437 0.001640 Ni\n0.894387 0.554752 0.888353 Ni\n0.549354 0.220790 0.566642 Ni\n0.894662 0.058838 0.395228 Ni\n0.781051 0.112081 0.777682 Ni\n0.551229 0.978605 0.337448 O\n0.146300 0.692371 0.335792 O\n0.889330 0.823803 0.127178 O\n0.760365 0.879586 0.543564 O\n0.412693 0.501913 0.195437 O\n0.681015 0.909979 0.884449 O\n0.363599 0.584291 0.556252 O\n0.210352 0.662359 0.990707 O\n0.807059 0.360260 0.001718 O\n0.973086 0.728453 0.757785 O\n0.637201 0.407366 0.441238 O\n0.301522 0.087972 0.102880 O\n0.582862 0.463767 0.799886 O\n0.231959 0.136645 0.443076 O\n0.081307 0.189818 0.886104 O\n0.029927 0.261301 0.266846 O\n0.873934 0.286468 0.650486 O\n0.478593 0.043378 0.699088 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.835584964368905,
"density_atomic": 0.1032315896711333,
"volume": 309.9826332418494,
"volume_molar": 5.83362203293085,
"formula_full": "Li4 Ni10 O18",
"formula_reduced": "Li2Ni5O9",
"formula_anonymous": "A2B5C9",
"energy": -192.13072722,
"energy_per_atom": -6.004085225625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.35472722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.693000Z",
"spacegroup": 1
},
{
"id": "mp-760005",
"created_at": "2022-09-04T14:45:09.291889Z",
"structure_string": "Li2 V12 F26\n1.0\n8.067710 0.000000 0.000000\n3.756030 7.195622 0.000000\n2.556655 1.480754 9.798457\nLi V F\n2 12 26\ndirect\n0.219227 0.659472 0.055498 Li\n0.780773 0.340528 0.944502 Li\n0.061860 0.057319 0.239543 V\n0.279235 0.131862 0.502272 V\n0.421837 0.215159 0.021527 V\n0.153787 0.582646 0.502018 V\n0.507986 0.241204 0.726590 V\n0.612522 0.332513 0.254816 V\n0.387478 0.667487 0.745184 V\n0.492014 0.758796 0.273410 V\n0.846213 0.417354 0.497982 V\n0.578163 0.784841 0.978473 V\n0.720765 0.868138 0.497728 V\n0.938140 0.942681 0.760457 V\n0.011316 0.161361 0.621837 F\n0.156660 0.249490 0.119801 F\n0.118462 0.399878 0.399369 F\n0.293547 0.313013 0.615184 F\n0.409458 0.414135 0.126792 F\n0.162315 0.741645 0.636534 F\n0.544373 0.116437 0.384740 F\n0.297743 0.824335 0.131955 F\n0.427824 0.054505 0.878580 F\n0.417401 0.540563 0.380457 F\n0.323458 0.441648 0.860889 F\n0.159502 0.828014 0.884318 F\n0.266233 0.974956 0.370596 F\n0.733767 0.025044 0.629404 F\n0.840498 0.171986 0.115682 F\n0.676542 0.558352 0.139111 F\n0.582599 0.459437 0.619543 F\n0.572176 0.945495 0.121420 F\n0.702257 0.175665 0.868045 F\n0.455627 0.883563 0.615260 F\n0.837685 0.258355 0.363466 F\n0.590542 0.585865 0.873208 F\n0.706453 0.686987 0.384816 F\n0.881538 0.600122 0.600631 F\n0.843340 0.750510 0.880199 F\n0.988684 0.838639 0.378163 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.267056284407774,
"density_atomic": 0.07032078019902857,
"volume": 568.8219028114903,
"volume_molar": 8.563813915254586,
"formula_full": "Li2 V12 F26",
"formula_reduced": "LiV6F13",
"formula_anonymous": "AB6C13",
"energy": -279.79025299,
"energy_per_atom": -6.99475632475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.37825299,
"band_gap": 1.9781,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.824000Z",
"spacegroup": 2
},
{
"id": "mp-26984",
"created_at": "2022-09-04T14:45:09.456124Z",
"structure_string": "Mn4 P16 O48\n1.0\n8.386358 0.000000 0.000000\n0.000000 9.014296 0.000000\n0.000000 0.000000 12.737854\nMn P O\n4 16 48\ndirect\n0.362073 0.750000 0.000000 Mn\n0.637927 0.250000 0.000000 Mn\n0.137927 0.250000 0.500000 Mn\n0.862073 0.750000 0.500000 Mn\n0.186729 0.505371 0.144058 P\n0.813271 0.005371 0.144058 P\n0.460668 0.015480 0.149754 P\n0.539332 0.515480 0.149754 P\n0.039332 0.515480 0.350246 P\n0.960668 0.015480 0.350246 P\n0.313271 0.005371 0.355942 P\n0.686729 0.505371 0.355942 P\n0.313271 0.494629 0.644058 P\n0.686729 0.994629 0.644058 P\n0.039332 0.984520 0.649754 P\n0.960668 0.484520 0.649754 P\n0.460668 0.484520 0.850246 P\n0.539332 0.984520 0.850246 P\n0.186729 0.994629 0.855942 P\n0.813271 0.494629 0.855942 P\n0.202166 0.629939 0.063061 O\n0.797834 0.129939 0.063061 O\n0.469270 0.133931 0.064793 O\n0.530730 0.633931 0.064793 O\n0.093992 0.372715 0.118146 O\n0.906008 0.872715 0.118146 O\n0.360683 0.880286 0.121521 O\n0.639317 0.380286 0.121521 O\n0.366665 0.464779 0.184516 O\n0.633335 0.964779 0.184516 O\n0.119123 0.588451 0.250163 O\n0.880877 0.088451 0.250163 O\n0.380877 0.088451 0.249837 O\n0.619123 0.588451 0.249837 O\n0.133335 0.964779 0.315484 O\n0.866665 0.464779 0.315484 O\n0.139317 0.380286 0.378479 O\n0.860683 0.880286 0.378479 O\n0.406008 0.872715 0.381854 O\n0.593992 0.372715 0.381854 O\n0.030730 0.633931 0.435207 O\n0.969270 0.133931 0.435207 O\n0.297834 0.129939 0.436939 O\n0.702166 0.629939 0.436939 O\n0.297834 0.370061 0.563061 O\n0.702166 0.870061 0.563061 O\n0.030730 0.866069 0.564793 O\n0.969270 0.366069 0.564793 O\n0.406008 0.627285 0.618146 O\n0.593992 0.127285 0.618146 O\n0.139317 0.119714 0.621521 O\n0.860683 0.619714 0.621521 O\n0.133335 0.535221 0.684516 O\n0.866665 0.035221 0.684516 O\n0.380877 0.411549 0.750163 O\n0.619123 0.911549 0.750163 O\n0.119123 0.911549 0.749837 O\n0.880877 0.411549 0.749837 O\n0.366665 0.035221 0.815484 O\n0.633335 0.535221 0.815484 O\n0.360683 0.619714 0.878479 O\n0.639317 0.119714 0.878479 O\n0.093992 0.127285 0.881854 O\n0.906008 0.627285 0.881854 O\n0.469270 0.366069 0.935207 O\n0.530730 0.866069 0.935207 O\n0.202166 0.870061 0.936939 O\n0.797834 0.370061 0.936939 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.5578652434894673,
"density_atomic": 0.07061670240335244,
"volume": 962.9449929790518,
"volume_molar": 8.527926899789797,
"formula_full": "Mn4 P16 O48",
"formula_reduced": "Mn(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -524.35604611,
"energy_per_atom": -7.7111183251470585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.70804611,
"band_gap": 1.2741,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.492000Z",
"spacegroup": 60
},
{
"id": "mp-1284893",
"created_at": "2022-09-04T14:45:09.265309Z",
"structure_string": "Ti4 Fe4 O16\n1.0\n-0.000088 -0.000061 5.391715\n0.213278 -9.426472 0.000099\n5.515375 0.263932 -0.000092\nTi Fe O\n4 4 16\ndirect\n0.250056 0.997465 0.506761 Ti\n0.250045 0.497464 0.006700 Ti\n0.750031 0.252537 0.743300 Ti\n0.750041 0.752547 0.243242 Ti\n0.000197 0.500886 0.500069 Fe\n0.500214 0.749114 0.749943 Fe\n0.000214 0.000853 0.000038 Fe\n0.500193 0.249121 0.249943 Fe\n0.250349 0.103971 0.189307 O\n0.250296 0.603910 0.689212 O\n0.749758 0.352739 0.440936 O\n0.749732 0.852731 0.940910 O\n0.249741 0.897287 0.809096 O\n0.249744 0.397288 0.309079 O\n0.750269 0.146065 0.060724 O\n0.750328 0.646004 0.560634 O\n0.496706 0.145216 0.554921 O\n0.496699 0.645191 0.054875 O\n0.003003 0.400251 0.809200 O\n0.002997 0.900270 0.309261 O\n0.996705 0.604779 0.195133 O\n0.996697 0.104809 0.695164 O\n0.502997 0.849737 0.440758 O\n0.502989 0.349765 0.940795 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 3.969592201237773,
"density_atomic": 0.08552441722088656,
"volume": 280.6216140358426,
"volume_molar": 7.041428583425983,
"formula_full": "Ti4 Fe4 O16",
"formula_reduced": "TiFeO4",
"formula_anonymous": "ABC4",
"energy": -201.18317842,
"energy_per_atom": -8.382632434166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.16717842,
"band_gap": 0.4657,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0007925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.517000Z",
"spacegroup": 20
},
{
"id": "mp-776870",
"created_at": "2022-09-04T14:45:08.601919Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n5.222806 2.981694 0.000000\n-5.222806 2.981694 0.000000\n0.000000 0.021823 9.831487\nLi V Sn O\n4 6 2 16\ndirect\n0.337717 0.670457 0.895297 Li\n0.993782 0.997952 0.992817 Li\n0.997952 0.993782 0.492817 Li\n0.670457 0.337717 0.395297 Li\n0.652626 0.827738 0.219225 V\n0.166411 0.829525 0.211296 V\n0.829525 0.166411 0.711296 V\n0.342950 0.170787 0.713934 V\n0.170787 0.342950 0.213934 V\n0.827738 0.652626 0.719225 V\n0.329479 0.665510 0.492432 Sn\n0.665510 0.329479 0.992432 Sn\n0.674783 0.837682 0.602952 O\n0.492440 0.527303 0.342841 O\n0.357094 0.674165 0.104444 O\n0.981347 0.996738 0.306494 O\n0.996738 0.981347 0.806494 O\n0.158168 0.318991 0.600699 O\n0.487755 0.967985 0.337811 O\n0.035726 0.514380 0.337204 O\n0.834359 0.156467 0.096474 O\n0.156467 0.834359 0.596474 O\n0.967985 0.487755 0.837811 O\n0.514380 0.035726 0.837204 O\n0.674165 0.357094 0.604444 O\n0.837682 0.674783 0.102952 O\n0.527303 0.492440 0.842841 O\n0.318991 0.158168 0.100699 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-V",
"density": 4.483794355080012,
"density_atomic": 0.09144118818195811,
"volume": 306.2077446356342,
"volume_molar": 6.585807642849729,
"formula_full": "Li4 V6 Sn2 O16",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -217.34415211,
"energy_per_atom": -7.7622911467857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.15215211,
"band_gap": 0.8920999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.800000Z",
"spacegroup": 9
},
{
"id": "mp-980749",
"created_at": "2022-09-04T14:45:09.287527Z",
"structure_string": "V1 Fe1 Ru2\n1.0\n0.000000 3.006636 3.006636\n3.006636 0.000000 3.006636\n3.006636 3.006636 0.000000\nV Fe Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Fe",
"Ru"
],
"chemical_system": "Fe-Ru-V",
"density": 9.43695113629398,
"density_atomic": 0.0735846851696358,
"volume": 54.359137241380374,
"volume_molar": 8.183959401493768,
"formula_full": "V1 Fe1 Ru2",
"formula_reduced": "VFeRu2",
"formula_anonymous": "ABC2",
"energy": -36.53039504,
"energy_per_atom": -9.13259876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.53039504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5461963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.016000Z",
"spacegroup": 225
},
{
"id": "mp-1221073",
"created_at": "2022-09-04T14:45:08.614332Z",
"structure_string": "Na1 Ce1 S2\n1.0\n6.788160 -2.070835 0.000000\n6.788160 2.070835 0.000000\n6.156420 0.000000 3.530719\nNa Ce S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.255781 0.255781 0.255781 S\n0.744219 0.744219 0.744219 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Ce",
"S"
],
"chemical_system": "Ce-Na-S",
"density": 3.8013256420381736,
"density_atomic": 0.04029668070550038,
"volume": 99.26375894910896,
"volume_molar": 14.944508218956095,
"formula_full": "Na1 Ce1 S2",
"formula_reduced": "NaCeS2",
"formula_anonymous": "ABC2",
"energy": -23.52579354,
"energy_per_atom": -5.881448385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.51979354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0011135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.192000Z",
"spacegroup": 166
},
{
"id": "mp-19472",
"created_at": "2022-09-04T14:45:08.630622Z",
"structure_string": "Rb8 Mn4 V8 O28\n1.0\n8.758170 0.000000 0.000000\n0.000000 8.758170 0.000000\n0.000000 0.000000 12.059098\nRb Mn V O\n8 4 8 28\ndirect\n0.150619 0.849381 0.500000 Rb\n0.650619 0.650619 0.000000 Rb\n0.349381 0.349381 0.000000 Rb\n0.849381 0.150619 0.500000 Rb\n0.679627 0.679627 0.500000 Rb\n0.820373 0.179627 0.000000 Rb\n0.179627 0.820373 0.000000 Rb\n0.320373 0.320373 0.500000 Rb\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.639149 0.360851 0.716072 V\n0.360851 0.639149 0.716072 V\n0.360851 0.639149 0.283928 V\n0.860851 0.860851 0.216072 V\n0.139149 0.139149 0.216072 V\n0.860851 0.860851 0.783928 V\n0.139149 0.139149 0.783928 V\n0.639149 0.360851 0.283928 V\n0.640222 0.359778 0.855536 O\n0.359778 0.640222 0.855536 O\n0.359778 0.640222 0.144464 O\n0.859778 0.859778 0.355536 O\n0.140222 0.140222 0.355536 O\n0.859778 0.859778 0.644464 O\n0.140222 0.140222 0.644464 O\n0.640222 0.359778 0.144464 O\n0.500000 0.500000 0.663626 O\n0.000000 0.000000 0.163626 O\n0.000000 0.000000 0.836374 O\n0.500000 0.500000 0.336374 O\n0.183498 0.586693 0.337477 O\n0.816502 0.413307 0.337477 O\n0.586693 0.183498 0.662523 O\n0.086693 0.316502 0.837477 O\n0.913307 0.683498 0.837477 O\n0.316502 0.086693 0.162523 O\n0.683498 0.913307 0.162523 O\n0.413307 0.816502 0.662523 O\n0.586693 0.183498 0.337477 O\n0.316502 0.086693 0.837477 O\n0.683498 0.913307 0.837477 O\n0.086693 0.316502 0.162523 O\n0.913307 0.683498 0.162523 O\n0.413307 0.816502 0.337477 O\n0.183498 0.586693 0.662523 O\n0.816502 0.413307 0.662523 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-Rb-V",
"density": 3.1577357609986545,
"density_atomic": 0.05189191180194462,
"volume": 924.9996450930764,
"volume_molar": 11.605162636876145,
"formula_full": "Rb8 Mn4 V8 O28",
"formula_reduced": "Rb2MnV2O7",
"formula_anonymous": "AB2C2D7",
"energy": -370.37677211,
"energy_per_atom": -7.716182752291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.86877211,
"band_gap": 2.2777000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9989349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.300000Z",
"spacegroup": 136
},
{
"id": "mp-866134",
"created_at": "2022-09-04T14:45:11.659627Z",
"structure_string": "V1 Fe3\n1.0\n0.000000 2.861746 2.861746\n2.861746 0.000000 2.861746\n2.861746 2.861746 0.000000\nV Fe\n1 3\ndirect\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"Fe"
],
"chemical_system": "Fe-V",
"density": 7.7398149656108,
"density_atomic": 0.08533687640614951,
"volume": 46.87305381277998,
"volume_molar": 7.056903197790393,
"formula_full": "V1 Fe3",
"formula_reduced": "VFe3",
"formula_anonymous": "AB3",
"energy": -35.00719661,
"energy_per_atom": -8.7517991525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.00719661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8864693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.727000Z",
"spacegroup": 225
}
]
}