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=-chemical_system&page=10120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10118",
"results": [
{
"id": "mp-1196273",
"created_at": "2022-09-04T14:47:01.483733Z",
"structure_string": "Bi32 B8 P8 O80\n1.0\n5.598642 0.000000 0.000000\n0.000000 14.450660 0.000000\n0.000000 0.000000 22.649142\nBi B P O\n32 8 8 80\ndirect\n0.071692 0.786138 0.308446 Bi\n0.428308 0.213862 0.808446 Bi\n0.571692 0.713862 0.691554 Bi\n0.928308 0.286138 0.191554 Bi\n0.928308 0.213862 0.691554 Bi\n0.571692 0.786138 0.191554 Bi\n0.428308 0.286138 0.308446 Bi\n0.071692 0.713862 0.808446 Bi\n0.566697 0.762449 0.415726 Bi\n0.933303 0.237551 0.915726 Bi\n0.066697 0.737551 0.584274 Bi\n0.433303 0.262449 0.084274 Bi\n0.433303 0.237551 0.584274 Bi\n0.066697 0.762449 0.084274 Bi\n0.933303 0.262449 0.415726 Bi\n0.566697 0.737551 0.915726 Bi\n0.452047 0.455946 0.425911 Bi\n0.047953 0.544054 0.925911 Bi\n0.952047 0.044054 0.574089 Bi\n0.547953 0.955946 0.074089 Bi\n0.547953 0.544054 0.574089 Bi\n0.952047 0.455946 0.074089 Bi\n0.047953 0.955946 0.425911 Bi\n0.452047 0.044054 0.925911 Bi\n0.926612 0.474451 0.306034 Bi\n0.573388 0.525549 0.806034 Bi\n0.426612 0.025549 0.693966 Bi\n0.073388 0.974451 0.193966 Bi\n0.073388 0.525549 0.693966 Bi\n0.426612 0.474451 0.193966 Bi\n0.573388 0.974451 0.306034 Bi\n0.926612 0.025549 0.806034 Bi\n0.429556 0.606549 0.313573 B\n0.070444 0.393451 0.813573 B\n0.929556 0.893451 0.686427 B\n0.570444 0.106549 0.186427 B\n0.570444 0.393451 0.686427 B\n0.929556 0.606549 0.186427 B\n0.070444 0.106549 0.313573 B\n0.429556 0.893451 0.813573 B\n0.999823 0.621441 0.452429 P\n0.500177 0.378559 0.952429 P\n0.499823 0.878559 0.547571 P\n0.000177 0.121441 0.047571 P\n0.000177 0.378559 0.547571 P\n0.499823 0.621441 0.047571 P\n0.500177 0.121441 0.452429 P\n0.999823 0.878559 0.952429 P\n0.222022 0.366242 0.374045 O\n0.277978 0.633758 0.874045 O\n0.722022 0.133758 0.625955 O\n0.777978 0.866242 0.125955 O\n0.777978 0.633758 0.625955 O\n0.722022 0.366242 0.125955 O\n0.277978 0.866242 0.374045 O\n0.222022 0.133758 0.874045 O\n0.716604 0.364597 0.369576 O\n0.783396 0.635403 0.869576 O\n0.216604 0.135403 0.630424 O\n0.283396 0.864597 0.130424 O\n0.283396 0.635403 0.630424 O\n0.216604 0.364597 0.130424 O\n0.783396 0.864597 0.369576 O\n0.716604 0.135403 0.869576 O\n0.312309 0.878666 0.251366 O\n0.187691 0.121334 0.751366 O\n0.812309 0.621334 0.748634 O\n0.687691 0.378666 0.248634 O\n0.687691 0.121334 0.748634 O\n0.812309 0.878666 0.248634 O\n0.187691 0.378666 0.251366 O\n0.312309 0.621334 0.751366 O\n0.754388 0.607826 0.482824 O\n0.745612 0.392174 0.982824 O\n0.254388 0.892174 0.517176 O\n0.245612 0.107826 0.017176 O\n0.245612 0.392174 0.517176 O\n0.254388 0.607826 0.017176 O\n0.745612 0.107826 0.482824 O\n0.754388 0.892174 0.982824 O\n0.959503 0.703377 0.407331 O\n0.540497 0.296623 0.907331 O\n0.459503 0.796623 0.592669 O\n0.040497 0.203377 0.092669 O\n0.040497 0.296623 0.592669 O\n0.459503 0.703377 0.092669 O\n0.540497 0.203377 0.407331 O\n0.959503 0.796623 0.907331 O\n0.082798 0.535104 0.416906 O\n0.417202 0.464896 0.916906 O\n0.582798 0.964896 0.583094 O\n0.917202 0.035104 0.083094 O\n0.917202 0.464896 0.583094 O\n0.582798 0.535104 0.083094 O\n0.417202 0.035104 0.416906 O\n0.082798 0.964896 0.916906 O\n0.197897 0.648317 0.497566 O\n0.302103 0.351683 0.997566 O\n0.697897 0.851683 0.502434 O\n0.802103 0.148317 0.002434 O\n0.802103 0.351683 0.502434 O\n0.697897 0.648317 0.002434 O\n0.302103 0.148317 0.497566 O\n0.197897 0.851683 0.997566 O\n0.278744 0.574207 0.270445 O\n0.221256 0.425793 0.770445 O\n0.778744 0.925793 0.729555 O\n0.721256 0.074207 0.229555 O\n0.721256 0.425793 0.729555 O\n0.778744 0.574207 0.229555 O\n0.221256 0.074207 0.270445 O\n0.278744 0.925793 0.770445 O\n0.450843 0.701916 0.323404 O\n0.049157 0.298084 0.823404 O\n0.950843 0.798084 0.676596 O\n0.549157 0.201916 0.176596 O\n0.549157 0.298084 0.676596 O\n0.950843 0.701916 0.176596 O\n0.049157 0.201916 0.323404 O\n0.450843 0.798084 0.823404 O\n0.558873 0.546119 0.349764 O\n0.941127 0.453881 0.849764 O\n0.058873 0.953881 0.650236 O\n0.441127 0.046119 0.150236 O\n0.441127 0.453881 0.650236 O\n0.058873 0.546119 0.150236 O\n0.941127 0.046119 0.349764 O\n0.558873 0.953881 0.849764 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Bi",
"B",
"P",
"O"
],
"chemical_system": "B-Bi-O-P",
"density": 7.522962852444902,
"density_atomic": 0.06985344579896065,
"volume": 1832.4078151904787,
"volume_molar": 8.621107650625882,
"formula_full": "Bi32 B8 P8 O80",
"formula_reduced": "Bi4BPO10",
"formula_anonymous": "ABC4D10",
"energy": -892.64885356,
"energy_per_atom": -6.9738191684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -837.68885356,
"band_gap": 2.8219000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.698000Z",
"spacegroup": 61
},
{
"id": "mp-768910",
"created_at": "2022-09-04T14:46:10.186313Z",
"structure_string": "Bi4 B4 O14\n1.0\n6.532473 0.000000 0.000000\n-0.125171 6.582463 0.000000\n-2.871461 -2.834230 6.977949\nBi B O\n4 4 14\ndirect\n0.243770 0.781515 0.864723 Bi\n0.292552 0.644676 0.287530 Bi\n0.707448 0.355324 0.712470 Bi\n0.756230 0.218485 0.135277 Bi\n0.320986 0.337260 0.872151 B\n0.308193 0.155779 0.266402 B\n0.691807 0.844221 0.733598 B\n0.679014 0.662740 0.127849 B\n0.184717 0.479080 0.937314 O\n0.385790 0.174476 0.941366 O\n0.001921 0.023096 0.431839 O\n0.471363 0.778250 0.615393 O\n0.160482 0.305596 0.259225 O\n0.220343 0.934415 0.149287 O\n0.385723 0.387477 0.742007 O\n0.614277 0.612523 0.257993 O\n0.779657 0.065585 0.850713 O\n0.839518 0.694404 0.740775 O\n0.528637 0.221750 0.384607 O\n0.998079 0.976904 0.568161 O\n0.614210 0.825524 0.058634 O\n0.815283 0.520920 0.062686 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 6.105098290176456,
"density_atomic": 0.07332107771541851,
"volume": 300.0501449990781,
"volume_molar": 8.213382764740265,
"formula_full": "Bi4 B4 O14",
"formula_reduced": "Bi2B2O7",
"formula_anonymous": "A2B2C7",
"energy": -149.75776922999998,
"energy_per_atom": -6.807171328636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.50376923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.676000Z",
"spacegroup": 2
},
{
"id": "mp-556548",
"created_at": "2022-09-04T14:42:17.665603Z",
"structure_string": "Bi4 B12 O24\n1.0\n6.807023 0.000000 0.000000\n0.000000 4.467029 0.000000\n0.000000 1.328858 14.051083\nBi B O\n4 12 24\ndirect\n0.798803 0.220040 0.431296 Bi\n0.201197 0.779960 0.568704 Bi\n0.298803 0.779960 0.068704 Bi\n0.701197 0.220040 0.931296 Bi\n0.186993 0.170431 0.252450 B\n0.813007 0.829569 0.747550 B\n0.916468 0.120333 0.140293 B\n0.313007 0.170431 0.752450 B\n0.243531 0.343661 0.911777 B\n0.686993 0.829569 0.247550 B\n0.083532 0.879667 0.859707 B\n0.416468 0.879667 0.359707 B\n0.583532 0.120333 0.640293 B\n0.756469 0.656339 0.088223 B\n0.743531 0.656339 0.588223 B\n0.256469 0.343661 0.411777 B\n0.191523 0.658545 0.926027 O\n0.567164 0.842414 0.593153 O\n0.383526 0.229220 0.659402 O\n0.432836 0.157586 0.406847 O\n0.864828 0.657649 0.676028 O\n0.808477 0.341455 0.073973 O\n0.182844 0.937924 0.766716 O\n0.628016 0.761548 0.005636 O\n0.932836 0.842414 0.093153 O\n0.364828 0.342351 0.823972 O\n0.691523 0.341455 0.573973 O\n0.883526 0.770780 0.840598 O\n0.135172 0.342351 0.323972 O\n0.635172 0.657649 0.176028 O\n0.682844 0.062076 0.733284 O\n0.128016 0.238452 0.494364 O\n0.371984 0.238452 0.994364 O\n0.871984 0.761548 0.505636 O\n0.116474 0.229220 0.159402 O\n0.067164 0.157586 0.906847 O\n0.317156 0.937924 0.266716 O\n0.817156 0.062076 0.233284 O\n0.308477 0.658545 0.426027 O\n0.616474 0.770780 0.340598 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 5.245428747895653,
"density_atomic": 0.0936211997318826,
"volume": 427.253657446755,
"volume_molar": 6.432454163422953,
"formula_full": "Bi4 B12 O24",
"formula_reduced": "Bi(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -317.54430908,
"energy_per_atom": -7.938607727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.05630908,
"band_gap": 3.924,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.632000Z",
"spacegroup": 14
},
{
"id": "mp-23356",
"created_at": "2022-09-04T14:48:22.028029Z",
"structure_string": "Bi16 B8 O36\n1.0\n6.657706 0.000000 0.000000\n0.000000 11.215842 0.000000\n0.000000 0.060314 11.275462\nBi B O\n16 8 36\ndirect\n0.937534 0.019830 0.344169 Bi\n0.437534 0.480170 0.655831 Bi\n0.062466 0.980170 0.655831 Bi\n0.562466 0.519830 0.344169 Bi\n0.924049 0.340884 0.502819 Bi\n0.424049 0.159116 0.497181 Bi\n0.075951 0.659116 0.497181 Bi\n0.575951 0.840884 0.502819 Bi\n0.548067 0.009738 0.803975 Bi\n0.048067 0.490262 0.196025 Bi\n0.451933 0.990262 0.196025 Bi\n0.951933 0.509738 0.803975 Bi\n0.982434 0.152703 0.991534 Bi\n0.482434 0.347297 0.008466 Bi\n0.017566 0.847297 0.008466 Bi\n0.517566 0.652703 0.991534 Bi\n0.754757 0.244584 0.223951 B\n0.254757 0.255416 0.776049 B\n0.245243 0.755416 0.776049 B\n0.745243 0.744584 0.223951 B\n0.736382 0.233859 0.751661 B\n0.236382 0.266141 0.248339 B\n0.263618 0.766141 0.248339 B\n0.763618 0.733859 0.751661 B\n0.813930 0.340833 0.710876 O\n0.313930 0.159167 0.289124 O\n0.186070 0.659167 0.289124 O\n0.686070 0.840833 0.710876 O\n0.821809 0.220463 0.338366 O\n0.321809 0.279537 0.661634 O\n0.738143 0.147942 0.146348 O\n0.178191 0.779537 0.661634 O\n0.902626 0.891064 0.498734 O\n0.402626 0.608936 0.501266 O\n0.097374 0.108936 0.501266 O\n0.597374 0.391064 0.498734 O\n0.898881 0.505451 0.385526 O\n0.398881 0.994549 0.614474 O\n0.101119 0.494549 0.614474 O\n0.601119 0.005451 0.385526 O\n0.835084 0.717089 0.865570 O\n0.335084 0.782911 0.134430 O\n0.164916 0.282911 0.134430 O\n0.664916 0.217089 0.865570 O\n0.841407 0.986682 0.920884 O\n0.341407 0.513318 0.079116 O\n0.158593 0.013318 0.079116 O\n0.658593 0.486682 0.920884 O\n0.790301 0.859532 0.187249 O\n0.290301 0.640468 0.812751 O\n0.209699 0.140468 0.812751 O\n0.709699 0.359532 0.187249 O\n0.771110 0.633879 0.677443 O\n0.271110 0.866121 0.322557 O\n0.228890 0.366121 0.322557 O\n0.728890 0.133879 0.677443 O\n0.761857 0.647942 0.146348 O\n0.261857 0.852058 0.853652 O\n0.238143 0.352058 0.853652 O\n0.678191 0.720463 0.338366 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 7.901067387953421,
"density_atomic": 0.0712623941567243,
"volume": 841.9588018337496,
"volume_molar": 8.450657364606311,
"formula_full": "Bi16 B8 O36",
"formula_reduced": "Bi4B2O9",
"formula_anonymous": "A2B4C9",
"energy": -418.99683675,
"energy_per_atom": -6.9832806125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.26483675,
"band_gap": 2.7700000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:00.684000Z",
"spacegroup": 14
},
{
"id": "mp-769052",
"created_at": "2022-09-04T14:46:32.234827Z",
"structure_string": "Bi8 B6 O24\n1.0\n-4.898998 4.898998 4.898998\n4.898998 -4.898998 4.898998\n4.898998 4.898998 -4.898998\nBi B O\n8 6 24\ndirect\n0.851385 0.500000 0.000000 Bi\n0.500000 0.000000 0.351385 Bi\n0.148615 0.148615 0.148615 Bi\n0.351385 0.500000 0.000000 Bi\n0.500000 0.000000 0.851385 Bi\n0.648615 0.648615 0.648615 Bi\n0.000000 0.351385 0.500000 Bi\n0.000000 0.851385 0.500000 Bi\n0.625000 0.375000 0.250000 B\n0.875000 0.125000 0.750000 B\n0.750000 0.875000 0.125000 B\n0.375000 0.250000 0.625000 B\n0.250000 0.625000 0.375000 B\n0.125000 0.750000 0.875000 B\n0.918037 0.072800 0.257903 O\n0.654763 0.339866 0.081963 O\n0.839866 0.154763 0.581963 O\n0.660134 0.242097 0.314897 O\n0.814897 0.742097 0.160134 O\n0.427200 0.345237 0.185103 O\n0.742097 0.160134 0.814897 O\n0.757903 0.572800 0.418037 O\n0.345237 0.185103 0.427200 O\n0.339866 0.081963 0.654763 O\n0.581963 0.839866 0.154763 O\n0.185103 0.427200 0.345237 O\n0.314897 0.660134 0.242097 O\n0.572800 0.418037 0.757903 O\n0.927200 0.685103 0.845237 O\n0.257903 0.918037 0.072800 O\n0.242097 0.314897 0.660134 O\n0.845237 0.927200 0.685103 O\n0.418037 0.757903 0.572800 O\n0.081963 0.654763 0.339866 O\n0.685103 0.845237 0.927200 O\n0.072800 0.257903 0.918037 O\n0.154763 0.581963 0.839866 O\n0.160134 0.814897 0.742097 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 7.487649231843548,
"density_atomic": 0.08079822474914904,
"volume": 470.30736279141104,
"volume_molar": 7.453308261037535,
"formula_full": "Bi8 B6 O24",
"formula_reduced": "Bi4(BO4)3",
"formula_anonymous": "A3B4C12",
"energy": -264.66630155,
"energy_per_atom": -6.964902672368422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.17830155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0726588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.679000Z",
"spacegroup": 220
},
{
"id": "mp-1191820",
"created_at": "2022-09-04T14:46:37.345865Z",
"structure_string": "Bi3 B6 O14\n1.0\n-6.637457 0.000000 0.000000\n-0.070500 -6.678393 0.000000\n0.155756 3.330114 5.822212\nBi B O\n3 6 14\ndirect\n0.561343 0.703102 0.632387 Bi\n0.239379 0.881200 0.157621 Bi\n0.828709 0.294164 0.043403 Bi\n0.984719 0.649868 0.652054 B\n0.368533 0.279155 0.016585 B\n0.695351 0.858043 0.211328 B\n0.174029 0.363459 0.729540 B\n0.835067 0.263143 0.511187 B\n0.501135 0.147416 0.595744 B\n0.876629 0.846649 0.740972 O\n0.221662 0.147518 0.060586 O\n0.551282 0.827707 0.023818 O\n0.890817 0.456497 0.465978 O\n0.555704 0.912100 0.410695 O\n0.253462 0.433839 0.957716 O\n0.512424 0.403633 0.206594 O\n0.825504 0.664777 0.154224 O\n0.163975 0.610092 0.737413 O\n0.506938 0.127040 0.809563 O\n0.834976 0.057813 0.282507 O\n0.636597 0.323895 0.611522 O\n0.299120 0.200177 0.547036 O\n0.971546 0.270731 0.689845 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 5.892335403671376,
"density_atomic": 0.08911814298304079,
"volume": 258.08437238618075,
"volume_molar": 6.757480080286251,
"formula_full": "Bi3 B6 O14",
"formula_reduced": "Bi3(B3O7)2",
"formula_anonymous": "A3B6C14",
"energy": -175.54571787,
"energy_per_atom": -7.632422516086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.92771787,
"band_gap": 0.0182999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0145141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.004000Z",
"spacegroup": 1
},
{
"id": "mp-23349",
"created_at": "2022-09-04T14:46:31.505016Z",
"structure_string": "Bi1 B3 O6\n1.0\n2.611352 3.558910 0.000000\n-2.611352 3.558910 0.000000\n0.000000 1.620467 6.451621\nBi B O\n1 3 6\ndirect\n0.020868 0.979132 0.000000 Bi\n0.287257 0.712743 0.500000 B\n0.698304 0.801496 0.695065 B\n0.198504 0.301696 0.304935 B\n0.525387 0.902157 0.878037 O\n0.301645 0.402654 0.450803 O\n0.597346 0.698355 0.549197 O\n0.024398 0.792332 0.680480 O\n0.207668 0.975602 0.319520 O\n0.097843 0.474613 0.121963 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 4.672244107487622,
"density_atomic": 0.08339091422387418,
"volume": 119.91714077091957,
"volume_molar": 7.221579012592127,
"formula_full": "Bi1 B3 O6",
"formula_reduced": "Bi(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -79.37268249,
"energy_per_atom": -7.937268249000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.25068249,
"band_gap": 3.8438,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.155000Z",
"spacegroup": 5
},
{
"id": "mp-23549",
"created_at": "2022-09-04T14:43:24.277616Z",
"structure_string": "Bi12 B20 O48\n1.0\n6.646164 0.000000 0.000000\n0.000000 7.888419 0.000000\n0.000000 0.000000 18.671838\nBi B O\n12 20 48\ndirect\n0.484476 0.518521 0.404051 Bi\n0.984476 0.981479 0.095949 Bi\n0.515524 0.018521 0.595949 Bi\n0.015524 0.481479 0.904051 Bi\n0.515524 0.481479 0.595949 Bi\n0.015524 0.018521 0.904051 Bi\n0.484476 0.981479 0.404051 Bi\n0.984476 0.518521 0.095949 Bi\n0.039799 0.750000 0.314493 Bi\n0.539799 0.750000 0.185507 Bi\n0.960201 0.250000 0.685507 Bi\n0.460201 0.250000 0.814493 Bi\n0.931350 0.750000 0.610017 B\n0.431350 0.750000 0.889983 B\n0.068650 0.250000 0.389983 B\n0.568650 0.250000 0.110017 B\n0.123849 0.402774 0.270192 B\n0.623849 0.097226 0.229808 B\n0.876151 0.902774 0.729808 B\n0.376151 0.597226 0.770192 B\n0.876151 0.597226 0.729808 B\n0.376151 0.902774 0.770192 B\n0.123849 0.097226 0.270192 B\n0.623849 0.402774 0.229808 B\n0.833404 0.750000 0.480688 B\n0.333404 0.750000 0.019312 B\n0.166596 0.250000 0.519312 B\n0.666596 0.250000 0.980688 B\n0.202550 0.750000 0.512459 B\n0.702550 0.750000 0.987541 B\n0.797450 0.250000 0.487541 B\n0.297450 0.250000 0.012459 B\n0.775753 0.750000 0.552132 O\n0.275753 0.750000 0.947868 O\n0.224247 0.250000 0.447868 O\n0.724247 0.250000 0.052132 O\n0.886225 0.750000 0.767338 O\n0.386225 0.750000 0.732662 O\n0.113775 0.250000 0.232662 O\n0.613775 0.250000 0.267338 O\n0.132918 0.750000 0.586087 O\n0.632918 0.750000 0.913913 O\n0.867082 0.250000 0.413913 O\n0.367082 0.250000 0.086087 O\n0.029967 0.750000 0.460048 O\n0.529967 0.750000 0.039952 O\n0.970033 0.250000 0.539952 O\n0.470033 0.250000 0.960048 O\n0.117623 0.404779 0.344371 O\n0.617623 0.095221 0.155629 O\n0.882377 0.904779 0.655629 O\n0.382377 0.595221 0.844371 O\n0.882377 0.595221 0.655629 O\n0.382377 0.904779 0.844371 O\n0.117623 0.095221 0.344371 O\n0.617623 0.404779 0.155629 O\n0.137819 0.552596 0.234319 O\n0.637819 0.947404 0.265681 O\n0.862181 0.052596 0.765681 O\n0.362181 0.447404 0.734319 O\n0.862181 0.447404 0.765681 O\n0.362181 0.052596 0.734319 O\n0.137819 0.947404 0.234319 O\n0.637819 0.552596 0.265681 O\n0.674824 0.406262 0.499599 O\n0.174824 0.093738 0.000401 O\n0.325176 0.906262 0.500401 O\n0.825176 0.593738 0.999599 O\n0.325176 0.593738 0.500401 O\n0.825176 0.906262 0.999599 O\n0.674824 0.093738 0.499599 O\n0.174824 0.406262 0.000401 O\n0.341432 0.750000 0.351618 O\n0.841432 0.750000 0.148382 O\n0.658568 0.250000 0.648382 O\n0.158568 0.250000 0.851618 O\n0.689722 0.750000 0.425545 O\n0.189722 0.750000 0.074455 O\n0.310278 0.250000 0.574455 O\n0.810278 0.250000 0.925545 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 5.923382329160405,
"density_atomic": 0.08172254673043511,
"volume": 978.9220135770244,
"volume_molar": 7.36900769852934,
"formula_full": "Bi12 B20 O48",
"formula_reduced": "Bi3B5O12",
"formula_anonymous": "A3B5C12",
"energy": -612.60066806,
"energy_per_atom": -7.65750835075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.62466806,
"band_gap": 3.2964,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.735000Z",
"spacegroup": 62
},
{
"id": "mp-852825",
"created_at": "2022-09-04T14:40:57.741482Z",
"structure_string": "Bi4 B4 O14\n1.0\n8.338049 0.000000 0.000000\n-3.657443 7.784245 0.000000\n-0.424417 -0.502647 5.190004\nBi B O\n4 4 14\ndirect\n0.668921 0.277692 0.024148 Bi\n0.051907 0.863905 0.295717 Bi\n0.948093 0.136095 0.704283 Bi\n0.331079 0.722308 0.975852 Bi\n0.147920 0.358154 0.120750 B\n0.654402 0.847447 0.247332 B\n0.345598 0.152553 0.752668 B\n0.852080 0.641846 0.879250 B\n0.832843 0.760619 0.025641 O\n0.538254 0.029390 0.178367 O\n0.579970 0.594761 0.176862 O\n0.823954 0.915258 0.364379 O\n0.208314 0.617466 0.170868 O\n0.068714 0.244472 0.215194 O\n0.439872 0.067896 0.469740 O\n0.560128 0.932104 0.530260 O\n0.931286 0.755528 0.784806 O\n0.791686 0.382534 0.829132 O\n0.176046 0.084742 0.635621 O\n0.420030 0.405239 0.823138 O\n0.461746 0.970610 0.821633 O\n0.167157 0.239381 0.974359 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 5.437983297782887,
"density_atomic": 0.06530915261977917,
"volume": 336.85936989691095,
"volume_molar": 9.220975190200475,
"formula_full": "Bi4 B4 O14",
"formula_reduced": "Bi2B2O7",
"formula_anonymous": "A2B2C7",
"energy": -96.90003515,
"energy_per_atom": -4.404547052272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.39003515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8518011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.620000Z",
"spacegroup": 2
},
{
"id": "mp-542931",
"created_at": "2022-09-04T14:40:58.090045Z",
"structure_string": "Bi4 B16 O30\n1.0\n22.655786 0.000000 0.000000\n0.000000 4.375679 0.000000\n0.000000 1.627567 6.341543\nBi B O\n4 16 30\ndirect\n0.352605 0.817392 0.337486 Bi\n0.852605 0.182608 0.662514 Bi\n0.217832 0.613390 0.099565 Bi\n0.717832 0.386610 0.900435 Bi\n0.011732 0.444329 0.429391 B\n0.511732 0.555671 0.570609 B\n0.036632 0.471208 0.779181 B\n0.536632 0.528792 0.220819 B\n0.103194 0.687181 0.491499 B\n0.603194 0.312819 0.508501 B\n0.212216 0.856389 0.517835 B\n0.712216 0.143611 0.482165 B\n0.214031 0.280091 0.733834 B\n0.714031 0.719909 0.266166 B\n0.855989 0.428211 0.085781 B\n0.355989 0.571789 0.914219 B\n0.852762 0.851320 0.300764 B\n0.352762 0.148680 0.699236 B\n0.968012 0.397056 0.087384 B\n0.468012 0.602944 0.912616 B\n0.000485 0.355616 0.644608 O\n0.500485 0.644384 0.355392 O\n0.061671 0.613362 0.353357 O\n0.561671 0.386638 0.646643 O\n0.088628 0.626583 0.705486 O\n0.588628 0.373417 0.294514 O\n0.154916 0.812970 0.410721 O\n0.654916 0.187030 0.589279 O\n0.213582 0.170342 0.556199 O\n0.713582 0.829658 0.443801 O\n0.256633 0.834710 0.356064 O\n0.756633 0.165290 0.643936 O\n0.209630 0.110282 0.939349 O\n0.709630 0.889718 0.060651 O\n0.218967 0.605615 0.715751 O\n0.718967 0.394385 0.284249 O\n0.848165 0.176318 0.283371 O\n0.348165 0.823682 0.716629 O\n0.858290 0.682438 0.506380 O\n0.358290 0.317562 0.493620 O\n0.813700 0.399095 0.920688 O\n0.313700 0.600905 0.079312 O\n0.851240 0.741220 0.124107 O\n0.351240 0.258780 0.875893 O\n0.915574 0.398045 0.988714 O\n0.415574 0.601955 0.011286 O\n0.969833 0.359587 0.304836 O\n0.469833 0.640413 0.695164 O\n0.021861 0.434362 0.984704 O\n0.521861 0.565638 0.015296 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 3.9326848654675683,
"density_atomic": 0.0795335695134508,
"volume": 628.6653586136852,
"volume_molar": 7.571822561014981,
"formula_full": "Bi4 B16 O30",
"formula_reduced": "Bi2B8O15",
"formula_anonymous": "A2B8C15",
"energy": -402.20647094,
"energy_per_atom": -8.044129418799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.59647094,
"band_gap": 4.347700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.757000Z",
"spacegroup": 4
},
{
"id": "mp-769033",
"created_at": "2022-09-04T14:40:36.868412Z",
"structure_string": "Bi12 B4 O24\n1.0\n4.947675 0.000000 0.000000\n0.000000 9.846306 0.000000\n0.000000 0.000000 12.429817\nBi B O\n12 4 24\ndirect\n0.488820 0.750000 0.076275 Bi\n0.985710 0.063614 0.137262 Bi\n0.985710 0.436386 0.137262 Bi\n0.485710 0.563614 0.362738 Bi\n0.485710 0.936386 0.362738 Bi\n0.988820 0.250000 0.423725 Bi\n0.011180 0.750000 0.576275 Bi\n0.514290 0.063614 0.637262 Bi\n0.514290 0.436386 0.637262 Bi\n0.014290 0.563614 0.862738 Bi\n0.014290 0.936386 0.862738 Bi\n0.511180 0.250000 0.923725 Bi\n0.426747 0.250000 0.217584 B\n0.926747 0.750000 0.282416 B\n0.073253 0.250000 0.717584 B\n0.573253 0.750000 0.782416 B\n0.214826 0.590226 0.035487 O\n0.214826 0.909774 0.035487 O\n0.312269 0.250000 0.100732 O\n0.802353 0.876274 0.232969 O\n0.802353 0.623726 0.232969 O\n0.718653 0.250000 0.226719 O\n0.218653 0.750000 0.273281 O\n0.302353 0.123726 0.267031 O\n0.302353 0.376274 0.267031 O\n0.812269 0.750000 0.399268 O\n0.714826 0.090226 0.464513 O\n0.714826 0.409774 0.464513 O\n0.285174 0.590226 0.535487 O\n0.285174 0.909774 0.535487 O\n0.187731 0.250000 0.600732 O\n0.697647 0.623726 0.732969 O\n0.697647 0.876274 0.732969 O\n0.781347 0.250000 0.726719 O\n0.281347 0.750000 0.773281 O\n0.197647 0.123726 0.767031 O\n0.197647 0.376274 0.767031 O\n0.687731 0.750000 0.899268 O\n0.785174 0.090226 0.964513 O\n0.785174 0.409774 0.964513 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 8.048540745282692,
"density_atomic": 0.06605729169014793,
"volume": 605.5349678522435,
"volume_molar": 9.116542028770715,
"formula_full": "Bi12 B4 O24",
"formula_reduced": "Bi3BO6",
"formula_anonymous": "AB3C6",
"energy": -268.49039896,
"energy_per_atom": -6.712259974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.00239896,
"band_gap": 2.1160000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.976000Z",
"spacegroup": 62
},
{
"id": "mp-769060",
"created_at": "2022-09-04T14:40:30.884958Z",
"structure_string": "Bi12 B1 O20\n1.0\n-5.072441 5.072441 5.072441\n5.072441 -5.072441 5.072441\n5.072441 5.072441 -5.072441\nBi B O\n12 1 20\ndirect\n0.839256 0.328550 0.141022 Bi\n0.489294 0.160744 0.301766 Bi\n0.858978 0.187528 0.698234 Bi\n0.698234 0.858978 0.187528 Bi\n0.301766 0.489294 0.160744 Bi\n0.812472 0.671450 0.510706 Bi\n0.160744 0.301766 0.489294 Bi\n0.671450 0.510706 0.812472 Bi\n0.328550 0.141022 0.839256 Bi\n0.510706 0.812472 0.671450 Bi\n0.141022 0.839256 0.328550 Bi\n0.187528 0.698234 0.858978 Bi\n0.000000 0.000000 0.000000 B\n0.399581 0.000000 0.000000 O\n0.740485 0.122940 0.354891 O\n0.877060 0.617545 0.231951 O\n0.614406 0.382455 0.259515 O\n0.172304 0.172304 0.172304 O\n0.827696 0.000000 0.000000 O\n0.768049 0.385594 0.645109 O\n0.000000 0.399581 0.000000 O\n0.382455 0.259515 0.614406 O\n0.617545 0.231951 0.877060 O\n0.354891 0.740485 0.122940 O\n0.645109 0.768049 0.385594 O\n0.600419 0.600419 0.600419 O\n0.259515 0.614406 0.382455 O\n0.000000 0.000000 0.827696 O\n0.000000 0.827696 0.000000 O\n0.122940 0.354891 0.740485 O\n0.385594 0.645109 0.768049 O\n0.231951 0.877060 0.617545 O\n0.000000 0.000000 0.399581 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 9.028939715617033,
"density_atomic": 0.06321249551245196,
"volume": 522.0486825029628,
"volume_molar": 9.526820150319368,
"formula_full": "Bi12 B1 O20",
"formula_reduced": "Bi12BO20",
"formula_anonymous": "AB12C20",
"energy": -207.59659223,
"energy_per_atom": -6.290805825151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.85659223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9988602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.688000Z",
"spacegroup": 197
}
]
}