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=11559",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11557",
"results": [
{
"id": "mp-850780",
"created_at": "2022-09-04T14:45:00.302758Z",
"structure_string": "V4 Sn2 P6 O24\n1.0\n7.892199 -4.318237 0.000000\n7.892199 4.318237 0.000000\n5.529464 0.000000 7.096408\nV Sn P O\n4 2 6 24\ndirect\n0.852332 0.852332 0.852332 V\n0.647668 0.647668 0.647668 V\n0.352332 0.352332 0.352332 V\n0.147668 0.147668 0.147668 V\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.536413 0.963587 0.250000 P\n0.250000 0.536413 0.963587 P\n0.963587 0.250000 0.536413 P\n0.036413 0.750000 0.463587 P\n0.750000 0.463587 0.036413 P\n0.463587 0.036413 0.750000 P\n0.492299 0.872367 0.713606 O\n0.872367 0.713606 0.492299 O\n0.721163 0.937974 0.076729 O\n0.713606 0.492299 0.872367 O\n0.372367 0.992299 0.213606 O\n0.562026 0.778837 0.423271 O\n0.076729 0.721163 0.937974 O\n0.423271 0.562026 0.778837 O\n0.007701 0.786394 0.627633 O\n0.778837 0.423271 0.562026 O\n0.062026 0.923271 0.278837 O\n0.786394 0.627633 0.007701 O\n0.213606 0.372367 0.992299 O\n0.937974 0.076729 0.721163 O\n0.221163 0.576729 0.437974 O\n0.992299 0.213606 0.372367 O\n0.576729 0.437974 0.221163 O\n0.923271 0.278837 0.062026 O\n0.437974 0.221163 0.576729 O\n0.627633 0.007701 0.786394 O\n0.286394 0.507701 0.127633 O\n0.278837 0.062026 0.923271 O\n0.127633 0.286394 0.507701 O\n0.507701 0.127633 0.286394 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"V",
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-V",
"density": 3.47082939399221,
"density_atomic": 0.07442681369103828,
"volume": 483.69664391980757,
"volume_molar": 8.09135909673522,
"formula_full": "V4 Sn2 P6 O24",
"formula_reduced": "V2Sn(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -287.25835545,
"energy_per_atom": -7.979398762500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.97035545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.257000Z",
"spacegroup": 167
},
{
"id": "mp-850781",
"created_at": "2022-09-04T14:45:25.877553Z",
"structure_string": "W8 S16 O64\n1.0\n9.239758 0.000000 0.000000\n0.000000 9.393517 0.000000\n0.000000 0.000000 13.794383\nW S O\n8 16 64\ndirect\n0.894952 0.858820 0.126649 W\n0.605048 0.858820 0.626649 W\n0.394952 0.641180 0.126649 W\n0.105048 0.641180 0.626649 W\n0.894952 0.358820 0.373351 W\n0.605048 0.358820 0.873351 W\n0.394952 0.141180 0.373351 W\n0.105048 0.141180 0.873351 W\n0.934020 0.925336 0.721296 S\n0.565980 0.925336 0.221296 S\n0.311755 0.843308 0.487091 S\n0.188245 0.843308 0.987091 S\n0.811755 0.656692 0.487091 S\n0.688245 0.656692 0.987091 S\n0.065980 0.574664 0.221296 S\n0.434020 0.574664 0.721296 S\n0.565980 0.425336 0.278704 S\n0.934020 0.425336 0.778704 S\n0.311755 0.343308 0.012909 S\n0.188245 0.343308 0.512909 S\n0.811755 0.156692 0.012909 S\n0.688245 0.156692 0.512909 S\n0.434020 0.074664 0.778704 S\n0.065980 0.074664 0.278704 S\n0.303578 0.004089 0.472816 O\n0.196422 0.004089 0.972816 O\n0.011715 0.985450 0.354207 O\n0.488285 0.985450 0.854207 O\n0.529715 0.972006 0.322293 O\n0.970285 0.972006 0.822293 O\n0.730962 0.913434 0.220874 O\n0.769038 0.913434 0.720874 O\n0.275384 0.818333 0.077567 O\n0.224616 0.818333 0.577567 O\n0.032236 0.809711 0.015155 O\n0.467764 0.809711 0.515155 O\n0.988096 0.771291 0.715976 O\n0.511904 0.771291 0.215976 O\n0.269218 0.763469 0.403956 O\n0.230782 0.763469 0.903956 O\n0.769218 0.736531 0.403956 O\n0.730782 0.736531 0.903956 O\n0.011904 0.728709 0.215976 O\n0.488096 0.728709 0.715976 O\n0.967764 0.690289 0.515155 O\n0.532236 0.690289 0.015155 O\n0.775384 0.681667 0.077567 O\n0.724616 0.681667 0.577567 O\n0.230962 0.586566 0.220874 O\n0.269038 0.586566 0.720874 O\n0.470285 0.527994 0.822293 O\n0.029715 0.527994 0.322293 O\n0.511715 0.514550 0.354207 O\n0.988285 0.514550 0.854207 O\n0.803578 0.495911 0.472816 O\n0.696422 0.495911 0.972816 O\n0.303578 0.504089 0.027184 O\n0.196422 0.504089 0.527184 O\n0.488285 0.485450 0.645793 O\n0.011715 0.485450 0.145793 O\n0.529715 0.472006 0.177707 O\n0.970285 0.472006 0.677707 O\n0.730962 0.413434 0.279126 O\n0.769038 0.413434 0.779126 O\n0.275384 0.318333 0.422433 O\n0.224616 0.318333 0.922433 O\n0.467764 0.309711 0.984845 O\n0.032236 0.309711 0.484845 O\n0.511904 0.271291 0.284024 O\n0.988096 0.271291 0.784024 O\n0.269218 0.263469 0.096044 O\n0.230782 0.263469 0.596044 O\n0.769218 0.236531 0.096044 O\n0.730782 0.236531 0.596044 O\n0.488096 0.228709 0.784024 O\n0.011904 0.228709 0.284024 O\n0.532236 0.190289 0.484845 O\n0.967764 0.190289 0.984845 O\n0.775384 0.181667 0.422433 O\n0.724616 0.181667 0.922433 O\n0.269038 0.086566 0.779126 O\n0.230962 0.086566 0.279126 O\n0.470285 0.027994 0.677707 O\n0.029715 0.027994 0.177707 O\n0.988285 0.014550 0.645793 O\n0.511715 0.014550 0.145793 O\n0.803578 0.995911 0.027184 O\n0.696422 0.995911 0.527184 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"W",
"S",
"O"
],
"chemical_system": "O-S-W",
"density": 4.171532484280435,
"density_atomic": 0.07350071601127929,
"volume": 1197.2672482060675,
"volume_molar": 8.193308972766813,
"formula_full": "W8 S16 O64",
"formula_reduced": "W(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -647.25683834,
"energy_per_atom": -7.355191344772726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.78483834,
"band_gap": 2.8632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0001762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.120000Z",
"spacegroup": 61
},
{
"id": "mp-850782",
"created_at": "2022-09-04T14:43:02.562125Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.273392 0.000000 0.000000\n-0.054259 5.857312 0.000000\n-2.535630 -0.419284 12.187025\nLi Mn B O\n4 6 6 18\ndirect\n0.912151 0.180577 0.481462 Li\n0.768249 0.461056 0.847104 Li\n0.236977 0.513355 0.151939 Li\n0.566770 0.866843 0.813221 Li\n0.043275 0.027211 0.715932 Mn\n0.297564 0.286806 0.952470 Mn\n0.384909 0.361349 0.382946 Mn\n0.619647 0.638229 0.606368 Mn\n0.700390 0.704365 0.052119 Mn\n0.949106 0.971167 0.276874 Mn\n0.472640 0.145594 0.603643 B\n0.856173 0.196483 0.058683 B\n0.813996 0.475618 0.273255 B\n0.191778 0.528950 0.734073 B\n0.139169 0.795877 0.936406 B\n0.518551 0.863850 0.394487 B\n0.342978 0.028474 0.345804 O\n0.748644 0.037498 0.117268 O\n0.211872 0.149353 0.595265 O\n0.119328 0.220688 0.075364 O\n0.592435 0.286574 0.537883 O\n0.975264 0.334364 0.344257 O\n0.694901 0.338704 0.985793 O\n0.085241 0.360632 0.791701 O\n0.548647 0.465362 0.261087 O\n0.456374 0.553439 0.745037 O\n0.925803 0.622016 0.207859 O\n0.296849 0.649036 0.006707 O\n0.019656 0.680021 0.675612 O\n0.411511 0.677541 0.441402 O\n0.874104 0.779487 0.917951 O\n0.776136 0.891746 0.405951 O\n0.259677 0.953103 0.878706 O\n0.631411 0.001841 0.675189 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.133088602323353,
"density_atomic": 0.09032184512124344,
"volume": 376.43163682451495,
"volume_molar": 6.667424421983613,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.13090743000004,
"energy_per_atom": -8.09208551264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.75690743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.219000Z",
"spacegroup": 1
},
{
"id": "mp-850784",
"created_at": "2022-09-04T14:42:06.525051Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.225720 0.000000 0.000000\n-2.234308 5.424652 0.000000\n-0.302461 -1.790021 13.313319\nLi Mn B O\n4 6 6 18\ndirect\n0.814816 0.469243 0.127803 Li\n0.475020 0.776617 0.460943 Li\n0.524980 0.223383 0.539057 Li\n0.185184 0.530757 0.872197 Li\n0.364109 0.510277 0.256084 Mn\n0.012748 0.837208 0.591181 Mn\n0.676638 0.155346 0.917037 Mn\n0.323362 0.844654 0.082963 Mn\n0.987252 0.162792 0.408819 Mn\n0.635891 0.489723 0.743916 Mn\n0.243716 0.291301 0.034185 B\n0.907878 0.617413 0.361470 B\n0.574283 0.952148 0.690485 B\n0.425717 0.047852 0.309515 B\n0.092122 0.382587 0.638530 B\n0.756284 0.708699 0.965815 B\n0.469489 0.220128 0.048853 O\n0.136548 0.551942 0.379081 O\n0.758490 0.539213 0.270644 O\n0.436788 0.899288 0.597148 O\n0.187248 0.438237 0.114575 O\n0.844913 0.764846 0.438215 O\n0.560038 0.136423 0.762944 O\n0.755091 0.835633 0.712654 O\n0.903135 0.761458 0.055669 O\n0.096865 0.238542 0.944331 O\n0.244909 0.164367 0.287346 O\n0.439962 0.863577 0.237056 O\n0.155087 0.235154 0.561785 O\n0.812752 0.561763 0.885425 O\n0.563212 0.100712 0.402852 O\n0.241510 0.460787 0.729356 O\n0.863452 0.448058 0.620919 O\n0.530511 0.779872 0.951147 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.125031762577961,
"density_atomic": 0.0900895795443586,
"volume": 377.40213875966606,
"volume_molar": 6.684614125693415,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.36466698,
"energy_per_atom": -8.098960793529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.99066698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.314000Z",
"spacegroup": 2
},
{
"id": "mp-850786",
"created_at": "2022-09-04T14:42:50.222155Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n5.905070 0.000000 0.000000\n-1.722901 8.103899 0.000000\n-0.121738 -0.095309 10.571847\nLi Mn B O\n6 8 8 24\ndirect\n0.935098 0.267675 0.080377 Li\n0.962479 0.273748 0.579734 Li\n0.541812 0.223440 0.670503 Li\n0.458188 0.776560 0.329497 Li\n0.064902 0.732325 0.919623 Li\n0.037521 0.726252 0.420266 Li\n0.805647 0.566119 0.163288 Mn\n0.827270 0.581453 0.658878 Mn\n0.661951 0.913957 0.090014 Mn\n0.670748 0.920449 0.595737 Mn\n0.338049 0.086043 0.909986 Mn\n0.329252 0.079551 0.404263 Mn\n0.194353 0.433881 0.836712 Mn\n0.172730 0.418547 0.341122 Mn\n0.845387 0.107408 0.841027 B\n0.836593 0.087307 0.335737 B\n0.677137 0.410767 0.908141 B\n0.664310 0.406294 0.418490 B\n0.322863 0.589233 0.091859 B\n0.335690 0.593706 0.581510 B\n0.154613 0.892592 0.158973 B\n0.163407 0.912693 0.664263 B\n0.843327 0.100724 0.207230 O\n0.825124 0.124703 0.712249 O\n0.956904 0.810002 0.090295 O\n0.986417 0.816419 0.588540 O\n0.858748 0.515204 0.845878 O\n0.841564 0.515039 0.356276 O\n0.682520 0.384813 0.034450 O\n0.686364 0.376996 0.546021 O\n0.490018 0.321817 0.833907 O\n0.472112 0.323411 0.351467 O\n0.338485 0.977003 0.087830 O\n0.661515 0.022997 0.912170 O\n0.343988 0.018872 0.602191 O\n0.656012 0.981128 0.397809 O\n0.509982 0.678183 0.166093 O\n0.527888 0.676589 0.648533 O\n0.317480 0.615187 0.965550 O\n0.313636 0.623004 0.453979 O\n0.141252 0.484796 0.154122 O\n0.158436 0.484961 0.643724 O\n0.043096 0.189998 0.909705 O\n0.013583 0.183581 0.411460 O\n0.156673 0.899276 0.792770 O\n0.174876 0.875297 0.287751 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1235216930976692,
"density_atomic": 0.09092595947514956,
"volume": 505.90612697985324,
"volume_molar": 6.623125886998064,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.42531963,
"energy_per_atom": -8.052724339782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.59331963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.414000Z",
"spacegroup": 2
},
{
"id": "mp-850788",
"created_at": "2022-09-04T14:42:59.044426Z",
"structure_string": "V6 O6 F12\n1.0\n5.237071 0.000000 0.000000\n-2.575025 4.723102 0.000000\n-0.288539 -0.362643 12.800346\nV O F\n6 6 12\ndirect\n0.168847 0.388981 0.335822 V\n0.172840 0.309874 0.838338 V\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.827160 0.690126 0.161662 V\n0.831153 0.611019 0.664178 V\n0.303788 0.196643 0.937413 O\n0.696212 0.803357 0.062587 O\n0.021357 0.469403 0.720847 O\n0.978643 0.530597 0.279153 O\n0.405735 0.660607 0.415462 O\n0.594265 0.339393 0.584538 O\n0.568721 0.535940 0.777348 F\n0.431279 0.464060 0.222652 F\n0.090256 0.993291 0.743367 F\n0.909744 0.006709 0.256633 F\n0.910807 0.200948 0.445638 F\n0.636477 0.852619 0.614597 F\n0.768465 0.121290 0.881636 F\n0.768260 0.343569 0.082078 F\n0.231740 0.656431 0.917922 F\n0.231535 0.878710 0.118364 F\n0.363523 0.147381 0.385403 F\n0.089193 0.799052 0.554362 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.3021319257879123,
"density_atomic": 0.07580079250543569,
"volume": 316.6193809685955,
"volume_molar": 7.944693664737282,
"formula_full": "V6 O6 F12",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy": -175.20000485999998,
"energy_per_atom": -7.300000202499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.33400486,
"band_gap": 1.2292999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.810000Z",
"spacegroup": 2
},
{
"id": "mp-850794",
"created_at": "2022-09-04T14:39:08.765408Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.269477 0.000000 0.000000\n-0.091459 8.300713 0.000000\n-2.498590 -2.319213 8.604866\nLi Mn B O\n4 6 6 18\ndirect\n0.985445 0.369390 0.292369 Li\n0.335645 0.951286 0.357326 Li\n0.659319 0.043313 0.641767 Li\n0.307631 0.700397 0.955972 Li\n0.780893 0.029857 0.205761 Mn\n0.864898 0.629279 0.114287 Mn\n0.554092 0.305197 0.451367 Mn\n0.457638 0.690204 0.555927 Mn\n0.129951 0.357547 0.889223 Mn\n0.199782 0.967977 0.780384 Mn\n0.223467 0.133757 0.103711 B\n0.436494 0.526029 0.229364 B\n0.109183 0.179035 0.553366 B\n0.896502 0.824214 0.443973 B\n0.570333 0.489222 0.783679 B\n0.771780 0.851802 0.889586 B\n0.981450 0.176347 0.117406 O\n0.684951 0.810313 0.007799 O\n0.258014 0.576566 0.111009 O\n0.410013 0.090085 0.224164 O\n0.696159 0.506398 0.231312 O\n0.344138 0.488719 0.347271 O\n0.927697 0.227970 0.435234 O\n0.970089 0.831402 0.309081 O\n0.361540 0.148480 0.546411 O\n0.644627 0.846680 0.453808 O\n0.021927 0.147200 0.676282 O\n0.101768 0.806544 0.570443 O\n0.636395 0.506630 0.652612 O\n0.320782 0.503384 0.796300 O\n0.585904 0.900566 0.772616 O\n0.779520 0.464445 0.907243 O\n0.297291 0.148708 0.970334 O\n0.031520 0.839887 0.890811 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1335149403043365,
"density_atomic": 0.09033413575134537,
"volume": 376.3804205044783,
"volume_molar": 6.666517269370466,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.20406539,
"energy_per_atom": -8.09423721735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.83006539,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.326000Z",
"spacegroup": 1
},
{
"id": "mp-850795",
"created_at": "2022-09-04T14:42:13.866580Z",
"structure_string": "Li14 Fe2 O8 F4\n1.0\n5.526181 0.083832 -0.050466\n-2.786370 1.527996 5.015111\n2.595884 -8.330529 5.127418\nLi Fe O F\n14 2 8 4\ndirect\n0.096084 0.071836 0.226729 Li\n0.101504 0.604741 0.751445 Li\n0.478097 0.943102 0.382028 Li\n0.525844 0.557825 0.119060 Li\n0.285173 0.261602 0.442191 Li\n0.205438 0.669015 0.956319 Li\n0.329312 0.343595 0.676426 Li\n0.746075 0.278341 0.057552 Li\n0.755672 0.787811 0.540558 Li\n0.484065 0.475278 0.878426 Li\n0.500249 0.004784 0.614866 Li\n0.906189 0.468506 0.268435 Li\n0.907306 0.879884 0.750115 Li\n0.669904 0.148870 0.824258 Li\n0.078396 0.017578 0.976631 Fe\n0.950579 0.454628 0.543923 Fe\n0.248359 0.947166 0.803311 O\n0.394619 0.226212 0.038797 O\n0.347363 0.671636 0.553584 O\n0.064719 0.329438 0.888338 O\n0.917712 0.674862 0.099765 O\n0.640876 0.309935 0.463657 O\n0.751467 0.537003 0.701900 O\n0.909779 0.123247 0.619697 O\n0.108378 0.901166 0.388906 F\n0.229352 0.430625 0.291662 F\n0.600678 0.795146 0.933974 F\n0.766814 0.086167 0.207448 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.488510622836097,
"density_atomic": 0.10163731534162096,
"volume": 275.4893702759371,
"volume_molar": 5.925127734590905,
"formula_full": "Li14 Fe2 O8 F4",
"formula_reduced": "Li7Fe(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -154.39598608,
"energy_per_atom": -5.51414236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.53998608,
"band_gap": 2.6388000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0011595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.610000Z",
"spacegroup": 1
},
{
"id": "mp-850796",
"created_at": "2022-09-04T14:44:49.834457Z",
"structure_string": "Na12 V4 C8 S2 O32\n1.0\n0.000000 7.077213 7.077213\n7.077213 0.000000 7.077213\n7.077213 7.077213 0.000000\nNa V C S O\n12 4 8 2 32\ndirect\n0.534113 0.965887 0.965887 Na\n0.284113 0.284113 0.715887 Na\n0.534113 0.534113 0.965887 Na\n0.965887 0.534113 0.534113 Na\n0.534113 0.965887 0.534113 Na\n0.715887 0.284113 0.715887 Na\n0.284113 0.715887 0.284113 Na\n0.965887 0.534113 0.965887 Na\n0.284113 0.715887 0.715887 Na\n0.715887 0.284113 0.284113 Na\n0.715887 0.715887 0.284113 Na\n0.965887 0.965887 0.534113 Na\n0.125000 0.625000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n0.282050 0.905983 0.905983 C\n0.344017 0.344017 0.967950 C\n0.344017 0.344017 0.344017 C\n0.344017 0.967950 0.344017 C\n0.905983 0.282050 0.905983 C\n0.905983 0.905983 0.905983 C\n0.967950 0.344017 0.344017 C\n0.905983 0.905983 0.282050 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.561123 0.561123 0.316632 O\n0.561123 0.561123 0.561123 O\n0.561123 0.316632 0.561123 O\n0.227041 0.484010 0.323150 O\n0.316632 0.561123 0.561123 O\n0.484010 0.227041 0.965799 O\n0.965799 0.323150 0.484010 O\n0.323150 0.484010 0.965799 O\n0.284201 0.022959 0.926850 O\n0.022959 0.284201 0.765990 O\n0.484010 0.323150 0.227041 O\n0.227041 0.323150 0.965799 O\n0.284201 0.765990 0.022959 O\n0.926850 0.022959 0.765990 O\n0.484010 0.965799 0.323150 O\n0.323150 0.965799 0.227041 O\n0.926850 0.284201 0.022959 O\n0.323150 0.227041 0.484010 O\n0.765990 0.284201 0.926850 O\n0.965799 0.484010 0.227041 O\n0.022959 0.926850 0.284201 O\n0.765990 0.926850 0.022959 O\n0.227041 0.965799 0.484010 O\n0.965799 0.227041 0.323150 O\n0.926850 0.765990 0.284201 O\n0.284201 0.926850 0.765990 O\n0.765990 0.022959 0.284201 O\n0.933368 0.688877 0.688877 O\n0.022959 0.765990 0.926850 O\n0.688877 0.933368 0.688877 O\n0.688877 0.688877 0.688877 O\n0.688877 0.688877 0.933368 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"V",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-V",
"density": 2.697890502488588,
"density_atomic": 0.08181090523462184,
"volume": 708.95194025374,
"volume_molar": 7.361048924626091,
"formula_full": "Na12 V4 C8 S2 O32",
"formula_reduced": "Na6V2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -415.41560621,
"energy_per_atom": -7.1623380381034485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.63160621,
"band_gap": 2.4345,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0697734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.342000Z",
"spacegroup": 203
},
{
"id": "mp-850798",
"created_at": "2022-09-04T14:47:35.480108Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n5.091143 0.000000 0.000000\n0.000000 6.507512 0.000000\n0.000000 0.236137 11.022392\nLi Mn Si O\n8 4 4 16\ndirect\n0.313437 0.000531 0.586933 Li\n0.186563 0.000531 0.086933 Li\n0.812852 0.780118 0.671669 Li\n0.687148 0.780118 0.171669 Li\n0.312852 0.219882 0.828331 Li\n0.187148 0.219882 0.328331 Li\n0.813437 0.999469 0.913067 Li\n0.686563 0.999469 0.413067 Li\n0.796101 0.491479 0.902122 Mn\n0.703899 0.491479 0.402122 Mn\n0.296101 0.508521 0.597878 Mn\n0.203899 0.508521 0.097878 Mn\n0.314665 0.762679 0.838190 Si\n0.185335 0.762679 0.338190 Si\n0.814665 0.237321 0.661810 Si\n0.685335 0.237321 0.161810 Si\n0.205707 0.961269 0.909641 O\n0.294293 0.961269 0.409641 O\n0.640020 0.758178 0.835453 O\n0.859980 0.758178 0.335453 O\n0.203327 0.759569 0.696532 O\n0.296673 0.759569 0.196532 O\n0.217397 0.539367 0.906507 O\n0.282603 0.539367 0.406507 O\n0.717397 0.460633 0.593493 O\n0.782603 0.460633 0.093493 O\n0.703327 0.240431 0.803468 O\n0.796673 0.240431 0.303468 O\n0.140020 0.241822 0.664547 O\n0.359980 0.241822 0.164547 O\n0.705707 0.038731 0.590359 O\n0.794293 0.038731 0.090359 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.926627816991881,
"density_atomic": 0.08762819233718423,
"volume": 365.17927788430586,
"volume_molar": 6.87237816892014,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -237.93549332,
"energy_per_atom": -7.43548416625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.27149332,
"band_gap": 3.0436000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9979668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.078000Z",
"spacegroup": 14
},
{
"id": "mp-850803",
"created_at": "2022-09-04T14:42:04.133431Z",
"structure_string": "Na12 Cr4 B8 S2 O32\n1.0\n0.000000 7.021795 7.021795\n7.021795 0.000000 7.021795\n7.021795 7.021795 0.000000\nNa Cr B S O\n12 4 8 2 32\ndirect\n0.968667 0.968667 0.531333 Na\n0.718667 0.281333 0.281333 Na\n0.968667 0.531333 0.968667 Na\n0.531333 0.968667 0.531333 Na\n0.281333 0.718667 0.718667 Na\n0.718667 0.718667 0.281333 Na\n0.968667 0.531333 0.531333 Na\n0.531333 0.531333 0.968667 Na\n0.281333 0.718667 0.281333 Na\n0.718667 0.281333 0.718667 Na\n0.531333 0.968667 0.968667 Na\n0.281333 0.281333 0.718667 Na\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.336887 0.989338 0.336887 B\n0.336887 0.336887 0.989338 B\n0.989338 0.336887 0.336887 B\n0.336887 0.336887 0.336887 B\n0.913113 0.913113 0.913113 B\n0.260662 0.913113 0.913113 B\n0.913113 0.913113 0.260662 B\n0.913113 0.260662 0.913113 B\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.945877 0.028991 0.266865 O\n0.758267 0.266865 0.028991 O\n0.221009 0.983135 0.304123 O\n0.304123 0.983135 0.491733 O\n0.688418 0.688418 0.688418 O\n0.983135 0.304123 0.221009 O\n0.983135 0.221009 0.491733 O\n0.934746 0.688418 0.688418 O\n0.688418 0.688418 0.934746 O\n0.491733 0.304123 0.983135 O\n0.221009 0.491733 0.983135 O\n0.688418 0.934746 0.688418 O\n0.491733 0.221009 0.304123 O\n0.983135 0.491733 0.304123 O\n0.221009 0.304123 0.491733 O\n0.945877 0.758267 0.028991 O\n0.304123 0.491733 0.221009 O\n0.028991 0.945877 0.758267 O\n0.266865 0.758267 0.945877 O\n0.758267 0.028991 0.945877 O\n0.561582 0.315254 0.561582 O\n0.028991 0.758267 0.266865 O\n0.758267 0.945877 0.266865 O\n0.315254 0.561582 0.561582 O\n0.561582 0.561582 0.315254 O\n0.266865 0.028991 0.758267 O\n0.266865 0.945877 0.028991 O\n0.561582 0.561582 0.561582 O\n0.945877 0.266865 0.758267 O\n0.028991 0.266865 0.945877 O\n0.491733 0.983135 0.221009 O\n0.304123 0.221009 0.983135 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Cr",
"B",
"S",
"O"
],
"chemical_system": "B-Cr-Na-O-S",
"density": 2.749373443753657,
"density_atomic": 0.08376325768504111,
"volume": 692.4277016312601,
"volume_molar": 7.189477733356431,
"formula_full": "Na12 Cr4 B8 S2 O32",
"formula_reduced": "Na6Cr2B4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -412.46656603,
"energy_per_atom": -7.111492517758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.48656603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.751000Z",
"spacegroup": 203
},
{
"id": "mp-850808",
"created_at": "2022-09-04T14:47:10.785649Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.894907 5.012749 -0.000885\n-2.894787 1.669978 4.924869\n5.771233 -3.331971 4.911286\nLi Co O\n6 8 16\ndirect\n0.500032 0.000012 0.999972 Li\n0.999954 0.499983 0.500026 Li\n0.249906 0.749971 0.251020 Li\n0.750100 0.250018 0.748976 Li\n0.750093 0.749992 0.251045 Li\n0.249895 0.249990 0.748960 Li\n0.500033 0.499982 0.000000 Co\n0.999962 0.000007 0.499994 Co\n0.752756 0.246492 0.253350 Co\n0.247279 0.753492 0.746625 Co\n0.247286 0.246476 0.253473 Co\n0.752728 0.753547 0.746543 Co\n0.500023 0.000037 0.499995 Co\n0.999994 0.499978 0.000006 Co\n0.500259 0.013592 0.258942 O\n0.000294 0.516518 0.757463 O\n0.499726 0.986402 0.741060 O\n0.999716 0.483508 0.242542 O\n0.999910 0.012359 0.264968 O\n0.500078 0.513675 0.772174 O\n0.240920 0.226219 0.492716 O\n0.737566 0.723184 0.992375 O\n0.240916 0.773835 0.507396 O\n0.737754 0.276765 0.007696 O\n0.759038 0.226162 0.492685 O\n0.262279 0.723244 0.992227 O\n0.759027 0.773784 0.507265 O\n0.262473 0.276816 0.007649 O\n0.999946 0.987681 0.735032 O\n0.500056 0.486279 0.227825 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.481303255722997,
"density_atomic": 0.10526707929675401,
"volume": 284.9893831995496,
"volume_molar": 5.720820602444222,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -194.67951038,
"energy_per_atom": -6.489317012666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.58351038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.321000Z",
"spacegroup": 166
}
]
}