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=-spacegroup&page=10407",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10405",
"results": [
{
"id": "mp-1223905",
"created_at": "2022-09-04T14:39:58.604581Z",
"structure_string": "K2 Ti1 Te3 O12\n1.0\n3.628306 6.237319 0.000000\n-3.628306 6.237319 0.000000\n0.000000 4.130841 5.918415\nK Ti Te O\n2 1 3 12\ndirect\n0.826250 0.892758 0.387727 K\n0.107242 0.173750 0.612273 K\n0.497318 0.502682 0.000000 Ti\n0.998742 0.500934 0.999307 Te\n0.499066 0.001258 0.000693 Te\n0.498361 0.501639 0.500000 Te\n0.172689 0.174062 0.073316 O\n0.568185 0.565225 0.679410 O\n0.179498 0.564601 0.067853 O\n0.572324 0.174900 0.673953 O\n0.566226 0.180225 0.066666 O\n0.172816 0.571703 0.673225 O\n0.825938 0.827311 0.926684 O\n0.434775 0.431815 0.320590 O\n0.819775 0.433774 0.933334 O\n0.428297 0.827184 0.326775 O\n0.435399 0.820502 0.932147 O\n0.825100 0.427676 0.326047 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ti",
"Te",
"O"
],
"chemical_system": "K-O-Te-Ti",
"density": 4.344510664358402,
"density_atomic": 0.0671947328634396,
"volume": 267.87813914792315,
"volume_molar": 8.962221447086996,
"formula_full": "K2 Ti1 Te3 O12",
"formula_reduced": "K2Ti(TeO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -114.71724642,
"energy_per_atom": -6.3731803566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.47324642,
"band_gap": 1.5200999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.327000Z",
"spacegroup": 5
},
{
"id": "mp-1228555",
"created_at": "2022-09-04T14:39:58.853194Z",
"structure_string": "Ba2 Ca1 Er3 Ni2 O10\n1.0\n1.873058 -2.899278 5.642507\n-1.873058 2.899278 5.642507\n-3.746144 -5.798574 0.000000\nBa Ca Er Ni O\n2 1 3 2 10\ndirect\n0.000826 0.999725 0.502500 Ba\n0.499725 0.500826 0.997500 Ba\n0.043377 0.543377 0.750000 Ca\n0.545436 0.045436 0.250000 Er\n0.456448 0.956448 0.750000 Er\n0.956068 0.456068 0.250000 Er\n0.997768 0.998417 0.999435 Ni\n0.498417 0.497768 0.500565 Ni\n0.722563 0.983814 0.888556 O\n0.242990 0.465611 0.369864 O\n0.756858 0.528932 0.612250 O\n0.267185 0.029402 0.121071 O\n0.028932 0.256858 0.887750 O\n0.529402 0.767185 0.378929 O\n0.483814 0.222563 0.611444 O\n0.965611 0.742990 0.130136 O\n0.253305 0.753305 0.750000 O\n0.751276 0.251276 0.250000 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Er",
"Ni",
"O"
],
"chemical_system": "Ba-Ca-Er-Ni-O",
"density": 7.409982696245586,
"density_atomic": 0.0734289010780404,
"volume": 245.1350862635076,
"volume_molar": 8.20132219274214,
"formula_full": "Ba2 Ca1 Er3 Ni2 O10",
"formula_reduced": "Ba2CaEr3(NiO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -134.30818335,
"energy_per_atom": -7.461565741666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.35618335,
"band_gap": 0.2859999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0006923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.347000Z",
"spacegroup": 5
},
{
"id": "mp-35799",
"created_at": "2022-09-04T14:39:59.002535Z",
"structure_string": "Hf4 Bi4 O14\n1.0\n5.425234 5.440806 0.000000\n-5.425234 5.440806 0.000000\n0.000000 5.436328 5.477711\nHf Bi O\n4 4 14\ndirect\n0.623513 0.879661 0.248938 Hf\n0.121466 0.875465 0.751152 Hf\n0.124535 0.878534 0.248848 Hf\n0.120339 0.376487 0.751062 Hf\n0.665832 0.436076 0.687935 Bi\n0.124587 0.371363 0.200964 Bi\n0.628637 0.875413 0.799036 Bi\n0.563924 0.334168 0.312065 Bi\n0.813522 0.186478 0.000000 O\n0.488967 0.511033 0.000000 O\n0.215961 0.203123 0.601633 O\n0.442178 0.919502 0.110047 O\n0.188317 0.204154 0.016701 O\n0.443232 0.971391 0.473318 O\n0.459974 0.540026 0.500000 O\n0.038811 0.961189 0.500000 O\n0.740449 0.259551 0.500000 O\n0.028609 0.556768 0.526682 O\n0.795846 0.811683 0.983299 O\n0.080498 0.557822 0.889953 O\n0.796877 0.784039 0.398367 O\n0.186927 0.813073 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hf",
"Bi",
"O"
],
"chemical_system": "Bi-Hf-O",
"density": 9.108793218104516,
"density_atomic": 0.06803178313458573,
"volume": 323.3782650746916,
"volume_molar": 8.851951959110842,
"formula_full": "Hf4 Bi4 O14",
"formula_reduced": "Hf2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy": -189.39520674,
"energy_per_atom": -8.608873033636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.77720674,
"band_gap": 2.9843,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.060000Z",
"spacegroup": 5
},
{
"id": "mp-769526",
"created_at": "2022-09-04T14:40:00.006036Z",
"structure_string": "Li7 Mg1 Ni7 O16\n1.0\n5.734768 4.952676 0.000000\n-5.734768 4.952676 0.000000\n0.000000 1.668261 4.709439\nLi Mg Ni O\n7 1 7 16\ndirect\n0.502620 0.002326 0.500980 Li\n0.239846 0.243520 0.527512 Li\n0.880702 0.119298 0.500000 Li\n0.997674 0.497380 0.499020 Li\n0.621833 0.378167 0.500000 Li\n0.379164 0.620836 0.500000 Li\n0.756480 0.760154 0.472488 Li\n0.117851 0.882149 0.500000 Mg\n0.368645 0.123602 0.000985 Ni\n0.748897 0.251103 0.000000 Ni\n0.121518 0.369690 0.997983 Ni\n0.501119 0.498881 0.000000 Ni\n0.876398 0.631355 0.999015 Ni\n0.249671 0.750329 0.000000 Ni\n0.630310 0.878482 0.002017 Ni\n0.732515 0.014602 0.226752 O\n0.150048 0.134942 0.249801 O\n0.619628 0.126597 0.786661 O\n0.516274 0.262086 0.218223 O\n0.255831 0.505782 0.208926 O\n0.362769 0.364533 0.765204 O\n0.873403 0.380372 0.213339 O\n0.985398 0.267485 0.773248 O\n0.635467 0.637231 0.234796 O\n0.127452 0.636286 0.773806 O\n0.023137 0.735551 0.239082 O\n0.737914 0.483726 0.781777 O\n0.363714 0.872548 0.226194 O\n0.494218 0.744169 0.791074 O\n0.264449 0.976863 0.760918 O\n0.865058 0.849952 0.750199 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.591673793698077,
"density_atomic": 0.11587953698838516,
"volume": 267.519191098487,
"volume_molar": 5.196897499343317,
"formula_full": "Li7 Mg1 Ni7 O16",
"formula_reduced": "Li7MgNi7O16",
"formula_anonymous": "AB7C7D16",
"energy": -180.89580215,
"energy_per_atom": -5.835348456451613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.11680215,
"band_gap": 0.1010999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9945298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.980000Z",
"spacegroup": 5
},
{
"id": "mp-755778",
"created_at": "2022-09-04T14:40:00.602679Z",
"structure_string": "V4 Cr1 Co1 O12\n1.0\n4.541532 5.000817 0.000000\n-4.541532 5.000817 0.000000\n0.000000 1.995217 5.458779\nV Cr Co O\n4 1 1 12\ndirect\n0.793306 0.607649 0.015707 V\n0.610366 0.799911 0.506864 V\n0.392351 0.206694 0.984293 V\n0.200089 0.389634 0.493136 V\n0.916544 0.083456 0.000000 Cr\n0.084821 0.915179 0.500000 Co\n0.963887 0.807014 0.904166 O\n0.910493 0.369529 0.037015 O\n0.812340 0.971519 0.369917 O\n0.635511 0.646738 0.806984 O\n0.630471 0.089507 0.962985 O\n0.638606 0.627159 0.305311 O\n0.353262 0.364489 0.193016 O\n0.373633 0.909986 0.532856 O\n0.372841 0.361394 0.694689 O\n0.192986 0.036113 0.095834 O\n0.090014 0.626367 0.467144 O\n0.028481 0.187660 0.630083 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"V",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-O-V",
"density": 3.3932897804115805,
"density_atomic": 0.07259448964851994,
"volume": 247.9527039469584,
"volume_molar": 8.295589361062172,
"formula_full": "V4 Cr1 Co1 O12",
"formula_reduced": "V4CrCoO12",
"formula_anonymous": "ABC4D12",
"energy": -152.15304522999998,
"energy_per_atom": -8.45294695722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.47204523,
"band_gap": 0.0919999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9258739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.248000Z",
"spacegroup": 5
},
{
"id": "mp-10426",
"created_at": "2022-09-04T14:40:00.570215Z",
"structure_string": "Nb2 O5\n1.0\n2.626306 3.091102 0.000000\n-2.626306 3.091102 0.000000\n0.000000 2.800159 5.130743\nNb O\n2 5\ndirect\n0.849698 0.770908 0.295059 Nb\n0.229092 0.150302 0.704941 Nb\n0.282860 0.717140 0.500000 O\n0.637316 0.208934 0.353734 O\n0.237886 0.115920 0.036049 O\n0.884080 0.762114 0.963951 O\n0.791066 0.362684 0.646266 O\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Nb",
"O"
],
"chemical_system": "Nb-O",
"density": 5.2984775903101,
"density_atomic": 0.084028985660669,
"volume": 83.30458763679272,
"volume_molar": 7.166742181464593,
"formula_full": "Nb2 O5",
"formula_reduced": "Nb2O5",
"formula_anonymous": "A2B5",
"energy": -63.78797628000001,
"energy_per_atom": -9.112568040000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.35297628,
"band_gap": 1.8452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.341000Z",
"spacegroup": 5
},
{
"id": "mp-758278",
"created_at": "2022-09-04T14:40:01.043091Z",
"structure_string": "Li4 Mn12 O24\n1.0\n6.677179 -0.183872 0.074177\n-2.112027 13.305685 -0.103644\n2.437399 1.653929 4.903522\nLi Mn O\n4 12 24\ndirect\n0.151023 0.824626 0.258429 Li\n0.152661 0.324640 0.271877 Li\n0.516190 0.008492 0.240834 Li\n0.515827 0.507634 0.734783 Li\n0.989995 0.503189 0.001511 Mn\n0.332179 0.667937 0.501644 Mn\n0.003731 0.999277 0.997818 Mn\n0.332749 0.166931 0.500457 Mn\n0.334011 0.665376 0.002104 Mn\n0.662672 0.832935 0.504637 Mn\n0.334359 0.166781 0.998161 Mn\n0.663642 0.334156 0.500488 Mn\n0.676809 0.829892 0.998227 Mn\n0.678189 0.329652 0.995013 Mn\n0.003843 0.500821 0.496951 Mn\n0.988497 0.003978 0.502154 Mn\n0.114215 0.657074 0.364338 O\n0.221986 0.509336 0.124019 O\n0.114542 0.159908 0.361147 O\n0.114003 0.655644 0.867176 O\n0.222019 0.010071 0.142730 O\n0.221556 0.514183 0.639052 O\n0.444642 0.824058 0.358103 O\n0.114692 0.152190 0.866625 O\n0.552118 0.677301 0.138224 O\n0.219709 0.013371 0.622995 O\n0.446851 0.320885 0.356682 O\n0.445155 0.819255 0.878241 O\n0.552566 0.173731 0.137436 O\n0.552463 0.676798 0.635937 O\n0.770340 0.987295 0.360562 O\n0.445046 0.323282 0.875051 O\n0.894599 0.844728 0.141713 O\n0.552187 0.181311 0.631944 O\n0.772083 0.488535 0.377377 O\n0.773322 0.985094 0.879017 O\n0.893614 0.348465 0.137117 O\n0.894069 0.849047 0.622317 O\n0.772902 0.484826 0.861080 O\n0.896322 0.346054 0.618712 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.114179552002435,
"density_atomic": 0.0925341786841092,
"volume": 432.2727079747579,
"volume_molar": 6.508017735325916,
"formula_full": "Li4 Mn12 O24",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -311.69755422000003,
"energy_per_atom": -7.7924388555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.19355422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0017943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.500000Z",
"spacegroup": 5
},
{
"id": "mp-1227623",
"created_at": "2022-09-04T14:40:01.098624Z",
"structure_string": "Ca4 Mg4 P4 O17 F3\n1.0\n4.413436 6.590906 0.000000\n-4.413436 6.590906 0.000000\n0.000000 0.624882 6.571586\nCa Mg P O F\n4 4 4 17 3\ndirect\n0.213319 0.786681 0.500000 Ca\n0.711205 0.288795 0.000000 Ca\n0.787299 0.711722 0.250971 Ca\n0.288278 0.212701 0.749029 Ca\n0.250465 0.499287 0.125191 Mg\n0.747413 0.999485 0.624343 Mg\n0.000515 0.252587 0.375657 Mg\n0.500713 0.749535 0.874809 Mg\n0.554326 0.445674 0.500000 P\n0.054670 0.945330 0.000000 P\n0.445824 0.054450 0.249661 P\n0.945550 0.554176 0.750339 P\n0.869321 0.975355 0.907608 O\n0.368948 0.474506 0.408496 O\n0.024645 0.130679 0.092392 O\n0.525494 0.631052 0.591504 O\n0.131152 0.525065 0.841606 O\n0.631851 0.024418 0.340365 O\n0.975582 0.368149 0.659635 O\n0.474935 0.868848 0.158394 O\n0.713172 0.404336 0.332817 O\n0.214049 0.903599 0.833601 O\n0.595664 0.286828 0.667183 O\n0.096401 0.785951 0.166399 O\n0.287543 0.097672 0.416434 O\n0.785908 0.596826 0.916944 O\n0.403174 0.214092 0.083056 O\n0.902328 0.712456 0.583566 O\n0.959550 0.040450 0.500000 O\n0.457950 0.542050 0.000000 F\n0.041790 0.459035 0.249470 F\n0.540965 0.958210 0.750530 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-O-P",
"density": 3.085583326782228,
"density_atomic": 0.08370045830489296,
"volume": 382.31570827766114,
"volume_molar": 7.194871906272415,
"formula_full": "Ca4 Mg4 P4 O17 F3",
"formula_reduced": "Ca4Mg4P4O17F3",
"formula_anonymous": "A3B4C4D4E17",
"energy": -230.06333695,
"energy_per_atom": -7.1894792796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.99833695,
"band_gap": 0.8282,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.260000Z",
"spacegroup": 5
},
{
"id": "mp-1101212",
"created_at": "2022-09-04T14:40:01.501950Z",
"structure_string": "V8 O2 F22\n1.0\n-5.230041 0.000000 0.000000\n-2.615020 -4.793724 0.010834\n2.615020 -0.996026 17.326336\nV O F\n8 2 22\ndirect\n0.740241 0.627747 0.123110 V\n0.750785 0.125909 0.624720 V\n0.494879 0.247253 0.251890 V\n0.501975 0.749091 0.750280 V\n0.264033 0.893064 0.372301 V\n0.257224 0.371370 0.876689 V\n0.034797 0.981936 0.002699 V\n0.001905 0.503630 0.498311 V\n0.395146 0.800531 0.038991 O\n0.406687 0.074469 0.336009 O\n0.916083 0.841705 0.086992 F\n0.968105 0.316415 0.060954 F\n0.978676 0.812326 0.562213 F\n0.524146 0.937500 0.187500 F\n0.920798 0.033295 0.288008 F\n0.926947 0.339489 0.587605 F\n0.928831 0.535511 0.787395 F\n0.575447 0.412362 0.162496 F\n0.573016 0.912536 0.660912 F\n0.570869 0.713844 0.462807 F\n0.473565 0.558585 0.314046 F\n0.521939 0.437500 0.687500 F\n0.427277 0.286332 0.535475 F\n0.428135 0.588668 0.839525 F\n0.591744 0.201726 0.963405 F\n0.080064 0.673274 0.411595 F\n0.075314 0.462638 0.212504 F\n0.074641 0.962464 0.714088 F\n0.478788 0.062674 0.812787 F\n0.022169 0.689152 0.937450 F\n0.023869 0.185848 0.437550 F\n0.071905 0.161156 0.912193 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2783295598436237,
"density_atomic": 0.0736752392078121,
"volume": 434.33859657705597,
"volume_molar": 8.173900519024642,
"formula_full": "V8 O2 F22",
"formula_reduced": "V4OF11",
"formula_anonymous": "AB4C11",
"energy": -224.86520445,
"energy_per_atom": -7.0270376390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.72720445,
"band_gap": 1.7298,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.871000Z",
"spacegroup": 5
},
{
"id": "mp-1302453",
"created_at": "2022-09-04T14:40:01.161761Z",
"structure_string": "Li8 Ti4 Cr4 O16\n1.0\n0.177511 5.920015 0.052278\n0.069055 0.065367 8.713760\n5.919796 -0.183140 0.052118\nLi Ti Cr O\n8 4 4 16\ndirect\n0.253607 0.257418 0.749828 Li\n0.758581 0.751990 0.247774 Li\n0.000234 0.992694 0.496302 Li\n0.502276 0.498014 0.991359 Li\n0.255430 0.256051 0.250426 Li\n0.748359 0.745219 0.753759 Li\n0.499538 0.993904 0.494593 Li\n0.996099 0.504743 0.001540 Li\n0.749638 0.246212 0.760726 Ti\n0.259347 0.743512 0.246464 Ti\n0.989320 0.003849 0.000344 Ti\n0.503691 0.506546 0.490596 Ti\n0.997904 0.501310 0.504439 Cr\n0.244907 0.748648 0.752362 Cr\n0.494508 0.996237 0.994018 Cr\n0.756411 0.253693 0.256006 Cr\n0.759306 0.986090 0.226002 O\n0.252083 0.513437 0.731946 O\n0.524144 0.263866 0.990855 O\n0.017938 0.736617 0.497862 O\n0.989988 0.267274 0.516252 O\n0.474715 0.732534 0.005935 O\n0.744083 0.517485 0.275041 O\n0.233855 0.982772 0.760190 O\n0.001650 0.237930 0.000662 O\n0.483358 0.743808 0.507833 O\n0.749418 0.012035 0.748211 O\n0.242260 0.506121 0.266345 O\n0.750994 0.492821 0.737004 O\n0.242749 0.980334 0.238917 O\n0.510998 0.269679 0.507333 O\n0.012614 0.757156 0.999079 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.8629771369908616,
"density_atomic": 0.10470592414612856,
"volume": 305.6178555412061,
"volume_molar": 5.751480452620278,
"formula_full": "Li8 Ti4 Cr4 O16",
"formula_reduced": "Li2TiCrO4",
"formula_anonymous": "ABC2D4",
"energy": -249.74861909,
"energy_per_atom": -7.8046443465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.76061909,
"band_gap": 0.3064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9969462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.509000Z",
"spacegroup": 5
},
{
"id": "mp-1190898",
"created_at": "2022-09-04T14:40:02.872575Z",
"structure_string": "Bi7 O5 F11\n1.0\n2.834349 6.790355 0.000000\n-2.834349 6.790355 0.000000\n0.000000 0.978408 9.232841\nBi O F\n7 5 11\ndirect\n0.566944 0.569929 0.787061 Bi\n0.430071 0.433056 0.212939 Bi\n0.313921 0.298250 0.639109 Bi\n0.701750 0.686079 0.360891 Bi\n0.107436 0.892564 0.500000 Bi\n0.960874 0.787003 0.922264 Bi\n0.212997 0.039126 0.077736 Bi\n0.303023 0.696977 0.000000 O\n0.224356 0.658845 0.724246 O\n0.341155 0.775644 0.275754 O\n0.480668 0.735140 0.551720 O\n0.264860 0.519332 0.448280 O\n0.807138 0.192862 0.000000 F\n0.709309 0.169725 0.719547 F\n0.830275 0.290691 0.280453 F\n0.679870 0.964467 0.481656 F\n0.035533 0.320130 0.518344 F\n0.636707 0.750809 0.034188 F\n0.249191 0.363293 0.965812 F\n0.285516 0.004233 0.810172 F\n0.995767 0.714484 0.189828 F\n0.897271 0.609832 0.746372 F\n0.390168 0.102729 0.253628 F\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.185268556440638,
"density_atomic": 0.06471674697259334,
"volume": 355.3948718983076,
"volume_molar": 9.305382365016422,
"formula_full": "Bi7 O5 F11",
"formula_reduced": "Bi7O5F11",
"formula_anonymous": "A5B7C11",
"energy": -128.80606808000002,
"energy_per_atom": -5.600263829565218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.28906808,
"band_gap": 3.9069,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.881000Z",
"spacegroup": 5
},
{
"id": "mp-760199",
"created_at": "2022-09-04T14:40:02.720877Z",
"structure_string": "La9 Mn10 O30\n1.0\n2.790705 4.750845 0.000000\n-2.790705 4.750845 0.000000\n0.000000 3.228578 22.767307\nLa Mn O\n9 10 30\ndirect\n0.447946 0.746461 0.204421 La\n0.551916 0.850696 0.898038 La\n0.655936 0.957761 0.589097 La\n0.253539 0.552054 0.795579 La\n0.042239 0.344064 0.410903 La\n0.149304 0.448084 0.101962 La\n0.753127 0.041392 0.306701 La\n0.849766 0.150234 0.000000 La\n0.958608 0.246873 0.693299 La\n0.395903 0.701484 0.354009 Mn\n0.500282 0.799694 0.050285 Mn\n0.603599 0.896983 0.748259 Mn\n0.298516 0.604097 0.645991 Mn\n0.103017 0.396401 0.251741 Mn\n0.200305 0.499718 0.949715 Mn\n0.798799 0.100578 0.150883 Mn\n0.899422 0.201201 0.849117 Mn\n0.004078 0.298962 0.547831 Mn\n0.701038 0.995922 0.452169 Mn\n0.024066 0.888763 0.913384 O\n0.387705 0.798737 0.702770 O\n0.619409 0.802896 0.393694 O\n0.809157 0.982918 0.801370 O\n0.153982 0.941038 0.596293 O\n0.058962 0.846018 0.403707 O\n0.111237 0.975934 0.086616 O\n0.716559 0.572043 0.287447 O\n0.888832 0.623965 0.013547 O\n0.917476 0.769441 0.687698 O\n0.201263 0.612295 0.297230 O\n0.624418 0.488133 0.113518 O\n0.983472 0.413163 0.900955 O\n0.427957 0.283441 0.712553 O\n0.828396 0.681443 0.509174 O\n0.570512 0.316625 0.388273 O\n0.975089 0.713473 0.187133 O\n0.415595 0.584405 0.000000 O\n0.774675 0.515099 0.787387 O\n0.197104 0.380591 0.606306 O\n0.484901 0.225325 0.212613 O\n0.511867 0.375582 0.886482 O\n0.286527 0.024911 0.812867 O\n0.683375 0.429488 0.611727 O\n0.318557 0.171604 0.490826 O\n0.230559 0.082524 0.312302 O\n0.586837 0.016528 0.099045 O\n0.801739 0.198261 0.500000 O\n0.017082 0.190843 0.198630 O\n0.376035 0.111168 0.986453 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.269955636514244,
"density_atomic": 0.08116515618553635,
"volume": 603.7073333289761,
"volume_molar": 7.419613345206804,
"formula_full": "La9 Mn10 O30",
"formula_reduced": "La9Mn10O30",
"formula_anonymous": "A9B10C30",
"energy": -425.3343189,
"energy_per_atom": -8.68029222244898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.0443189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.1449866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.034000Z",
"spacegroup": 5
}
]
}