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=energy&page=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=48",
"results": [
{
"id": "mp-1197741",
"created_at": "2022-09-04T14:40:26.415111Z",
"structure_string": "Mo8 P16 H144 C48 Cl16\n1.0\n13.065639 0.000000 0.000000\n0.000000 13.065639 -0.000000\n0.000000 -0.000000 21.180614\nMo P H C Cl\n8 16 144 48 16\ndirect\n0.247212 0.321894 0.236204 Mo\n0.752788 0.678106 0.736204 Mo\n0.821894 0.252788 0.486204 Mo\n0.178106 0.747212 0.986204 Mo\n0.678106 0.752788 0.263796 Mo\n0.321894 0.247212 0.763796 Mo\n0.252788 0.821894 0.513796 Mo\n0.747212 0.178106 0.013796 Mo\n0.123904 0.210804 0.174814 P\n0.876096 0.789196 0.674814 P\n0.710804 0.376096 0.424814 P\n0.289196 0.623904 0.924814 P\n0.789196 0.876096 0.325186 P\n0.210804 0.123904 0.825186 P\n0.376096 0.710804 0.575186 P\n0.623904 0.289196 0.075186 P\n0.219914 0.437503 0.330320 P\n0.780086 0.562496 0.830320 P\n0.937504 0.280086 0.580320 P\n0.062497 0.719914 0.080320 P\n0.562496 0.780086 0.169680 P\n0.437503 0.219914 0.669680 P\n0.280086 0.937504 0.419680 P\n0.719914 0.062497 0.919680 P\n0.207648 0.194782 0.072472 H\n0.792352 0.805218 0.572472 H\n0.694782 0.292352 0.322472 H\n0.305218 0.707648 0.822472 H\n0.805218 0.792352 0.427528 H\n0.194782 0.207648 0.927528 H\n0.292352 0.694782 0.677528 H\n0.707648 0.305218 0.177528 H\n0.092827 0.267885 0.067099 H\n0.907173 0.732115 0.567099 H\n0.767885 0.407173 0.317099 H\n0.232115 0.592827 0.817099 H\n0.732115 0.907173 0.432901 H\n0.267885 0.092827 0.932901 H\n0.407173 0.767885 0.682901 H\n0.592827 0.232115 0.182901 H\n0.086038 0.131381 0.071686 H\n0.913962 0.868619 0.571686 H\n0.631381 0.413962 0.321686 H\n0.368619 0.586038 0.821686 H\n0.868619 0.913962 0.428314 H\n0.131381 0.086038 0.928314 H\n0.413962 0.631381 0.678314 H\n0.586038 0.368619 0.178314 H\n0.999136 0.338995 0.209220 H\n0.000864 0.661005 0.709220 H\n0.838995 0.500864 0.459220 H\n0.161005 0.499136 0.959220 H\n0.661005 0.000864 0.290780 H\n0.338995 0.999136 0.790780 H\n0.500864 0.838995 0.540780 H\n0.499136 0.161005 0.040780 H\n0.953790 0.213211 0.224845 H\n0.046210 0.786789 0.724845 H\n0.713211 0.546210 0.474845 H\n0.286789 0.453790 0.974845 H\n0.786789 0.046210 0.275155 H\n0.213211 0.953790 0.775155 H\n0.546210 0.713211 0.525155 H\n0.453790 0.286789 0.025155 H\n0.948112 0.263535 0.146481 H\n0.051888 0.736465 0.646481 H\n0.763535 0.551888 0.396481 H\n0.236465 0.448112 0.896481 H\n0.736465 0.051888 0.353519 H\n0.263535 0.948112 0.853519 H\n0.551888 0.763535 0.603519 H\n0.448112 0.236465 0.103519 H\n0.125586 0.077696 0.253791 H\n0.874414 0.922304 0.753791 H\n0.577696 0.374414 0.503791 H\n0.422304 0.625586 0.003791 H\n0.922304 0.874414 0.246209 H\n0.077696 0.125586 0.746209 H\n0.374414 0.577696 0.496209 H\n0.625586 0.422304 0.996209 H\n0.178841 0.033030 0.181744 H\n0.821159 0.966970 0.681744 H\n0.533030 0.321159 0.431744 H\n0.466970 0.678841 0.931744 H\n0.966970 0.821159 0.318256 H\n0.033030 0.178841 0.818256 H\n0.321159 0.533030 0.568256 H\n0.678841 0.466970 0.068256 H\n0.042209 0.042349 0.189907 H\n0.957791 0.957651 0.689907 H\n0.542349 0.457791 0.439907 H\n0.457651 0.542209 0.939907 H\n0.957651 0.957791 0.310093 H\n0.042349 0.042209 0.810093 H\n0.457791 0.542349 0.560093 H\n0.542209 0.457651 0.060093 H\n0.308067 0.383021 0.426243 H\n0.691933 0.616979 0.926243 H\n0.883021 0.191933 0.676243 H\n0.116979 0.808067 0.176243 H\n0.616979 0.691933 0.073757 H\n0.383021 0.308067 0.573757 H\n0.191933 0.883021 0.323757 H\n0.808067 0.116979 0.823757 H\n0.204086 0.300699 0.406871 H\n0.795914 0.699301 0.906871 H\n0.800699 0.295914 0.656871 H\n0.199301 0.704086 0.156871 H\n0.699301 0.795914 0.093129 H\n0.300699 0.204086 0.593129 H\n0.295914 0.800699 0.343129 H\n0.704086 0.199301 0.843129 H\n0.179343 0.421513 0.443143 H\n0.820657 0.578487 0.943143 H\n0.921513 0.320657 0.693143 H\n0.078487 0.679343 0.193143 H\n0.578487 0.820657 0.056857 H\n0.421513 0.179343 0.556857 H\n0.320657 0.921513 0.306857 H\n0.679343 0.078487 0.806857 H\n0.037058 0.422399 0.347808 H\n0.962942 0.577601 0.847808 H\n0.922399 0.462942 0.597808 H\n0.077601 0.537058 0.097808 H\n0.577601 0.962942 0.152192 H\n0.422399 0.037058 0.652192 H\n0.462942 0.922399 0.402192 H\n0.537058 0.077601 0.902192 H\n0.063006 0.497340 0.279153 H\n0.936994 0.502660 0.779153 H\n0.997340 0.436994 0.529153 H\n0.002660 0.563006 0.029153 H\n0.502660 0.936994 0.220847 H\n0.497340 0.063006 0.720847 H\n0.436994 0.997340 0.470847 H\n0.563006 0.002660 0.970847 H\n0.077233 0.552641 0.356072 H\n0.922767 0.447359 0.856072 H\n0.052641 0.422767 0.606072 H\n0.947359 0.577233 0.106072 H\n0.447359 0.922767 0.143928 H\n0.552641 0.077233 0.643928 H\n0.422767 0.052641 0.393928 H\n0.577233 0.947359 0.893928 H\n0.297088 0.590525 0.288209 H\n0.702912 0.409475 0.788209 H\n0.090525 0.202912 0.538209 H\n0.909475 0.797088 0.038209 H\n0.409475 0.702912 0.211791 H\n0.590525 0.297088 0.711791 H\n0.202912 0.090525 0.461791 H\n0.797088 0.909475 0.961791 H\n0.374599 0.536175 0.348181 H\n0.625401 0.463825 0.848181 H\n0.036175 0.125401 0.598181 H\n0.963825 0.874599 0.098181 H\n0.463825 0.625401 0.151819 H\n0.536175 0.374599 0.651819 H\n0.125401 0.036175 0.401819 H\n0.874599 0.963825 0.901819 H\n0.263494 0.608890 0.369851 H\n0.736506 0.391110 0.869851 H\n0.108890 0.236506 0.619851 H\n0.891110 0.763494 0.119851 H\n0.391110 0.736506 0.130149 H\n0.608890 0.263494 0.630149 H\n0.236506 0.108890 0.380149 H\n0.763494 0.891110 0.880149 H\n0.127704 0.199361 0.088266 C\n0.872296 0.800639 0.588266 C\n0.699361 0.372296 0.338266 C\n0.300639 0.627704 0.838266 C\n0.800639 0.872296 0.411734 C\n0.199361 0.127704 0.911734 C\n0.372296 0.699361 0.661734 C\n0.627704 0.300639 0.161734 C\n0.993632 0.261167 0.190071 C\n0.006368 0.738833 0.690071 C\n0.761167 0.506368 0.440071 C\n0.238833 0.493632 0.940071 C\n0.738833 0.006368 0.309929 C\n0.261167 0.993632 0.809929 C\n0.506368 0.761167 0.559929 C\n0.493632 0.238833 0.059929 C\n0.115867 0.077842 0.202291 C\n0.884133 0.922158 0.702291 C\n0.577842 0.384133 0.452291 C\n0.422158 0.615867 0.952291 C\n0.922158 0.884133 0.297709 C\n0.077842 0.115867 0.797709 C\n0.384133 0.577842 0.547709 C\n0.615867 0.422158 0.047709 C\n0.228690 0.380695 0.409606 C\n0.771310 0.619305 0.909606 C\n0.880695 0.271310 0.659606 C\n0.119305 0.728690 0.159606 C\n0.619305 0.771310 0.090394 C\n0.380695 0.228690 0.590394 C\n0.271310 0.880695 0.340394 C\n0.728690 0.119305 0.840394 C\n0.086244 0.482456 0.327951 C\n0.913756 0.517544 0.827951 C\n0.982456 0.413756 0.577951 C\n0.017544 0.586244 0.077951 C\n0.517544 0.913756 0.172049 C\n0.482456 0.086244 0.672049 C\n0.413756 0.982456 0.422049 C\n0.586244 0.017544 0.922049 C\n0.295714 0.555221 0.335104 C\n0.704286 0.444779 0.835104 C\n0.055221 0.204286 0.585104 C\n0.944779 0.795714 0.085104 C\n0.444779 0.704286 0.164896 C\n0.555221 0.295714 0.664896 C\n0.204286 0.055221 0.414896 C\n0.795714 0.944779 0.914896 C\n0.343736 0.188738 0.286301 Cl\n0.656264 0.811262 0.786301 Cl\n0.688738 0.156264 0.536301 Cl\n0.311262 0.843736 0.036301 Cl\n0.811262 0.656264 0.213699 Cl\n0.188738 0.343736 0.713699 Cl\n0.156264 0.688738 0.463699 Cl\n0.843736 0.311262 0.963699 Cl\n0.245785 0.459503 0.161431 Cl\n0.754215 0.540497 0.661431 Cl\n0.959503 0.254215 0.411431 Cl\n0.040497 0.745785 0.911431 Cl\n0.540497 0.754215 0.338569 Cl\n0.459503 0.245785 0.838569 Cl\n0.254215 0.959503 0.588569 Cl\n0.745785 0.040497 0.088569 Cl\n",
"nsites": 232,
"nelements": 5,
"elements": [
"Mo",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-P",
"density": 1.1720085757500573,
"density_atomic": 0.0641635124437112,
"volume": 3615.7621545972397,
"volume_molar": 9.385615797269594,
"formula_full": "Mo8 P16 H144 C48 Cl16",
"formula_reduced": "MoP2H18(C3Cl)2",
"formula_anonymous": "AB2C2D6E18",
"energy": -1191.2850730500002,
"energy_per_atom": -5.134849452801725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.46107305,
"band_gap": 1.2965,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.185000Z",
"spacegroup": 96
},
{
"id": "mp-1247694",
"created_at": "2022-09-04T14:45:20.576574Z",
"structure_string": "Ca32 Ti4 Mn28 O88\n1.0\n10.876213 -0.021346 -0.094602\n-0.029005 15.542293 0.022707\n-0.092300 0.015439 10.857113\nCa Ti Mn O\n32 4 28 88\ndirect\n0.998379 0.107603 0.507405 Ca\n0.987459 0.115784 0.013049 Ca\n0.019524 0.627538 0.500800 Ca\n0.018003 0.626094 0.995216 Ca\n0.541668 0.127262 0.480058 Ca\n0.546484 0.124195 0.986538 Ca\n0.521926 0.625014 0.500673 Ca\n0.522873 0.624066 0.998631 Ca\n0.496972 0.391198 0.999548 Ca\n0.492837 0.393212 0.499825 Ca\n0.495056 0.857587 0.003248 Ca\n0.495691 0.857115 0.495870 Ca\n0.966150 0.387274 0.999419 Ca\n0.966227 0.390412 0.505404 Ca\n0.968218 0.866947 0.004306 Ca\n0.968928 0.870692 0.515312 Ca\n0.233113 0.394406 0.258835 Ca\n0.235323 0.399101 0.760016 Ca\n0.229444 0.862767 0.259713 Ca\n0.227272 0.870244 0.747335 Ca\n0.733872 0.387746 0.250081 Ca\n0.731585 0.388276 0.754298 Ca\n0.730499 0.863766 0.248497 Ca\n0.737580 0.861392 0.750248 Ca\n0.225985 0.120089 0.243890 Ca\n0.221496 0.111411 0.722771 Ca\n0.271096 0.627442 0.261568 Ca\n0.269150 0.628518 0.758180 Ca\n0.777011 0.116659 0.250942 Ca\n0.781734 0.123527 0.753943 Ca\n0.769095 0.625510 0.256821 Ca\n0.771077 0.624589 0.756282 Ca\n0.990306 0.986990 0.261237 Ti\n0.230234 0.993394 0.011770 Ti\n0.264823 0.232811 0.934790 Ti\n0.988917 0.255863 0.274229 Ti\n0.992266 0.994708 0.754775 Mn\n0.000772 0.503288 0.252595 Mn\n0.000826 0.503060 0.751166 Mn\n0.503457 0.993014 0.234139 Mn\n0.507145 0.986259 0.735179 Mn\n0.497850 0.504139 0.251733 Mn\n0.498431 0.503954 0.753265 Mn\n0.243210 0.996205 0.505414 Mn\n0.249939 0.507297 0.008323 Mn\n0.251002 0.502708 0.504732 Mn\n0.745517 0.995862 0.992335 Mn\n0.741608 0.998117 0.498767 Mn\n0.749924 0.503632 0.004476 Mn\n0.748719 0.503968 0.502809 Mn\n0.266420 0.244922 0.453324 Mn\n0.250532 0.749716 0.006190 Mn\n0.252019 0.749560 0.506130 Mn\n0.756259 0.250837 0.004037 Mn\n0.749290 0.252264 0.506223 Mn\n0.750662 0.745934 0.002088 Mn\n0.750316 0.746911 0.502269 Mn\n0.990599 0.257023 0.755209 Mn\n0.000648 0.746015 0.252659 Mn\n0.002904 0.748794 0.753412 Mn\n0.522232 0.255255 0.253117 Mn\n0.515530 0.253246 0.751793 Mn\n0.499327 0.746301 0.252885 Mn\n0.499316 0.746245 0.754270 Mn\n0.108657 0.776413 0.107663 O\n0.108524 0.773925 0.606735 O\n0.586705 0.258215 0.093073 O\n0.578714 0.257421 0.582165 O\n0.610492 0.763383 0.112562 O\n0.608840 0.765314 0.614239 O\n0.404837 0.194890 0.344995 O\n0.394999 0.178705 0.853294 O\n0.395912 0.728822 0.399567 O\n0.396933 0.729277 0.901871 O\n0.922580 0.239621 0.426437 O\n0.912113 0.239910 0.921109 O\n0.895059 0.728434 0.394074 O\n0.895293 0.730176 0.895536 O\n0.162029 0.253506 0.291976 O\n0.171281 0.249491 0.793267 O\n0.148939 0.733357 0.355258 O\n0.149509 0.734417 0.856235 O\n0.664589 0.223861 0.346195 O\n0.659334 0.225459 0.857987 O\n0.642941 0.727890 0.358826 O\n0.644510 0.725847 0.858731 O\n0.356782 0.773194 0.146784 O\n0.356698 0.771400 0.649962 O\n0.858512 0.271171 0.157307 O\n0.841740 0.276284 0.657472 O\n0.858926 0.769768 0.145109 O\n0.860139 0.768848 0.643816 O\n0.356969 0.482484 0.145802 O\n0.356806 0.485489 0.645976 O\n0.353925 0.022913 0.133121 O\n0.348484 0.996766 0.661191 O\n0.859108 0.481152 0.145836 O\n0.857595 0.481719 0.645405 O\n0.854149 0.979524 0.146277 O\n0.844670 0.977835 0.647761 O\n0.148070 0.006465 0.354397 O\n0.146309 0.022315 0.865862 O\n0.148058 0.519274 0.355475 O\n0.147742 0.518291 0.858308 O\n0.635268 0.028100 0.348335 O\n0.632408 0.029442 0.842364 O\n0.643049 0.520039 0.358023 O\n0.642452 0.519591 0.859838 O\n0.394906 0.520232 0.398215 O\n0.392545 0.515709 0.899059 O\n0.888248 0.011139 0.395274 O\n0.890240 0.016214 0.894041 O\n0.896732 0.520639 0.396372 O\n0.894930 0.517357 0.896003 O\n0.108476 0.474450 0.107659 O\n0.108890 0.478038 0.607606 O\n0.101445 0.976164 0.110810 O\n0.095897 0.984238 0.616002 O\n0.609217 0.484671 0.114167 O\n0.608301 0.485419 0.613782 O\n0.597460 0.988516 0.081228 O\n0.585603 0.991845 0.579189 O\n0.004356 0.380321 0.290141 O\n0.013777 0.378710 0.786012 O\n0.003316 0.869948 0.293377 O\n0.007739 0.871656 0.792228 O\n0.496886 0.376338 0.282288 O\n0.495196 0.377345 0.781232 O\n0.504952 0.870794 0.281701 O\n0.512352 0.871247 0.792104 O\n0.486229 0.624716 0.211843 O\n0.485959 0.626067 0.714561 O\n0.996535 0.127569 0.232246 O\n0.996474 0.134212 0.716123 O\n0.992988 0.625263 0.209446 O\n0.994281 0.624704 0.715380 O\n0.200736 0.152341 0.036909 O\n0.228979 0.127397 0.514947 O\n0.235313 0.631320 0.044611 O\n0.237024 0.627366 0.541913 O\n0.756093 0.125442 0.038378 O\n0.752426 0.124893 0.537858 O\n0.745748 0.623852 0.040853 O\n0.743264 0.625145 0.540640 O\n0.273187 0.368056 0.478849 O\n0.289642 0.339817 0.991490 O\n0.280500 0.880070 0.467534 O\n0.277974 0.886290 0.965957 O\n0.748947 0.377254 0.465760 O\n0.748281 0.376250 0.970711 O\n0.745839 0.873108 0.464555 O\n0.749202 0.871472 0.964423 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.9995961201637096,
"density_atomic": 0.08282682645930173,
"volume": 1835.154218720279,
"volume_molar": 7.270761198316676,
"formula_full": "Ca32 Ti4 Mn28 O88",
"formula_reduced": "Ca8TiMn7O22",
"formula_anonymous": "AB7C8D22",
"energy": -1190.77755888,
"energy_per_atom": -7.834062887368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.61755888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.028000Z",
"spacegroup": 1
},
{
"id": "mp-680426",
"created_at": "2022-09-04T14:42:47.929157Z",
"structure_string": "Pu62 Pt40\n1.0\n10.830047 0.000000 -3.133759\n-0.906778 10.792019 -3.133759\n0.000883 0.000960 20.283863\nPu Pt\n62 40\ndirect\n0.166348 0.666348 0.332695 Pu\n0.436893 0.125018 0.424855 Pu\n0.987963 0.299838 0.424855 Pu\n0.563107 0.874982 0.575145 Pu\n0.660058 0.839942 1.000000 Pu\n0.058071 0.356212 0.274082 Pu\n0.356212 0.216011 0.274082 Pu\n0.922239 0.422239 0.844478 Pu\n0.374982 0.063107 0.575145 Pu\n0.849574 0.117798 0.100527 Pu\n0.650426 0.517271 0.899473 Pu\n0.982729 0.849574 0.100527 Pu\n0.799838 0.487963 0.424855 Pu\n0.512037 0.374982 0.575145 Pu\n0.874982 0.012037 0.575145 Pu\n0.558071 0.417869 0.274082 Pu\n0.617798 0.349574 0.100527 Pu\n0.249047 0.382202 0.899473 Pu\n0.941929 0.643788 0.725918 Pu\n0.517271 0.249047 0.899473 Pu\n0.216011 0.917869 0.274082 Pu\n0.716011 0.856212 0.274082 Pu\n0.783989 0.082131 0.725918 Pu\n0.125018 0.987963 0.424855 Pu\n0.012037 0.700162 0.575145 Pu\n0.417869 0.716011 0.274082 Pu\n0.749047 0.017271 0.899473 Pu\n0.487963 0.625018 0.424855 Pu\n0.200162 0.512037 0.575145 Pu\n0.643788 0.783989 0.725918 Pu\n0.856212 0.558071 0.274082 Pu\n0.333652 0.833652 0.667305 Pu\n0.299838 0.436893 0.424855 Pu\n0.482729 0.750953 0.100527 Pu\n0.382202 0.650426 0.899473 Pu\n0.250000 0.750000 0.500000 Pu\n0.441929 0.582131 0.725918 Pu\n0.750953 0.617798 0.100527 Pu\n0.150426 0.882202 0.899473 Pu\n0.422239 0.922239 0.844478 Pu\n0.577761 0.077761 0.155522 Pu\n0.017271 0.150426 0.899473 Pu\n0.582131 0.283989 0.725918 Pu\n0.143788 0.441929 0.725918 Pu\n0.666348 0.166348 0.332695 Pu\n0.917869 0.058071 0.274082 Pu\n0.750000 0.250000 0.500000 Pu\n0.283989 0.143788 0.725918 Pu\n0.117798 0.250953 0.100527 Pu\n0.936893 0.799838 0.424855 Pu\n0.250953 0.982729 0.100527 Pu\n0.882202 0.749047 0.899473 Pu\n0.839942 0.339942 1.000000 Pu\n0.833652 0.333652 0.667305 Pu\n0.349574 0.482729 0.100527 Pu\n0.160058 0.660058 0.000000 Pu\n0.082131 0.941929 0.725918 Pu\n0.077761 0.577761 0.155522 Pu\n0.063107 0.200162 0.575145 Pu\n0.339942 0.160058 0.000000 Pu\n0.625018 0.936893 0.424855 Pu\n0.700162 0.563107 0.575145 Pu\n0.403728 0.903728 0.000000 Pt\n0.392419 0.253986 0.146405 Pt\n0.177147 0.177147 0.354294 Pt\n0.607581 0.746014 0.853595 Pt\n0.967160 0.784395 0.251555 Pt\n0.892419 0.392419 0.146405 Pt\n0.596272 0.096272 1.000000 Pt\n0.467160 0.967160 0.251555 Pt\n0.284395 0.467160 0.251555 Pt\n0.032840 0.215605 0.748445 Pt\n0.677147 0.677147 0.354294 Pt\n0.107581 0.607581 0.853595 Pt\n0.715605 0.532840 0.748445 Pt\n0.322853 0.322853 0.645706 Pt\n0.096272 0.403728 0.000000 Pt\n0.899246 0.899246 0.798492 Pt\n0.753986 0.892419 0.146405 Pt\n0.444512 0.633941 0.578453 Pt\n0.600754 0.600754 0.201508 Pt\n0.253986 0.753986 0.146405 Pt\n0.555488 0.366059 0.421547 Pt\n0.366059 0.866059 0.421547 Pt\n0.399246 0.399246 0.798492 Pt\n0.944512 0.444512 0.578453 Pt\n0.100754 0.100754 0.201508 Pt\n0.246014 0.107581 0.853595 Pt\n0.903728 0.596272 1.000000 Pt\n0.750000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.133941 0.944512 0.578453 Pt\n0.746014 0.246014 0.853595 Pt\n0.532840 0.032840 0.748445 Pt\n0.215605 0.715605 0.748445 Pt\n0.784395 0.284395 0.251555 Pt\n0.866059 0.055488 0.421547 Pt\n0.000000 0.000000 0.000000 Pt\n0.633941 0.133941 0.578453 Pt\n0.055488 0.555488 0.421547 Pt\n0.822853 0.822853 0.645706 Pt\n0.250000 0.250000 0.500000 Pt\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.061394892052267,
"density_atomic": 0.04302337955220086,
"volume": 2370.8039921931745,
"volume_molar": 13.997367995448274,
"formula_full": "Pu62 Pt40",
"formula_reduced": "Pu31Pt20",
"formula_anonymous": "A20B31",
"energy": -1190.69494413,
"energy_per_atom": -11.673479844411766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1190.69494413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.4688699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.319000Z",
"spacegroup": 140
},
{
"id": "mp-1202135",
"created_at": "2022-09-04T14:42:09.209497Z",
"structure_string": "H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 H\n0.110237 0.640227 0.673223 H\n0.610237 0.859773 0.326777 H\n0.000000 0.500000 -0.000000 Pt\n0.500000 -0.000000 -0.000000 Pt\n0.843250 0.580587 0.828629 C\n0.343250 0.919413 0.171371 C\n0.156750 0.419413 0.171371 C\n0.656750 0.080587 0.828629 C\n0.810760 0.564102 0.724103 C\n0.310760 0.935898 0.275897 C\n0.189240 0.435898 0.275897 C\n0.689240 0.064102 0.724103 C\n0.679705 0.571623 0.753607 C\n0.179705 0.928377 0.246393 C\n0.320295 0.428377 0.246393 C\n0.820295 0.071623 0.753607 C\n0.719911 0.594987 0.858193 C\n0.219911 0.905013 0.141807 C\n0.280089 0.405013 0.141807 C\n0.780089 0.094987 0.858193 C\n0.128368 0.655448 0.188175 C\n0.628368 0.844552 0.811825 C\n0.871632 0.344552 0.811825 C\n0.371632 0.155448 0.188175 C\n0.019754 0.687013 0.249679 C\n0.519754 0.812987 0.750321 C\n0.980246 0.312987 0.750321 C\n0.480246 0.187012 0.249679 C\n0.100425 0.711901 0.339801 C\n0.600425 0.788099 0.660199 C\n0.899575 0.288099 0.660199 C\n0.399575 0.211901 0.339801 C\n0.204390 0.683513 0.272507 C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n",
"nsites": 198,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-S",
"density": 1.4742060326354038,
"density_atomic": 0.09078680889043456,
"volume": 2180.9335785659673,
"volume_molar": 6.633277271886249,
"formula_full": "H96 Pt2 C64 S8 N12 O16",
"formula_reduced": "H48PtC32S4(N3O4)2",
"formula_anonymous": "AB4C6D8E32F48",
"energy": -1190.57706862,
"energy_per_atom": -6.013015498080809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1175.56106862,
"band_gap": 1.6557,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.123000Z",
"spacegroup": 14
},
{
"id": "mp-1213596",
"created_at": "2022-09-04T14:44:55.164867Z",
"structure_string": "Fe16 W24 O96\n1.0\n0.000000 -9.460476 0.000000\n-15.280188 0.000000 5.296400\n0.061334 0.000000 -16.121959\nFe W O\n16 24 96\ndirect\n0.973997 0.314690 0.933048 Fe\n0.026003 0.685310 0.066952 Fe\n0.473997 0.685310 0.566952 Fe\n0.526003 0.314690 0.433048 Fe\n0.982819 0.916721 0.810573 Fe\n0.017181 0.083279 0.189427 Fe\n0.482819 0.083279 0.689427 Fe\n0.517181 0.916721 0.310573 Fe\n0.534214 0.819210 0.937884 Fe\n0.465786 0.180790 0.062116 Fe\n0.034214 0.180790 0.562116 Fe\n0.965786 0.819210 0.437884 Fe\n0.539563 0.453595 0.824748 Fe\n0.460437 0.546405 0.175252 Fe\n0.039563 0.546405 0.675252 Fe\n0.960437 0.453595 0.324748 Fe\n0.611576 0.250282 0.889973 W\n0.388424 0.749718 0.110027 W\n0.111576 0.749718 0.610027 W\n0.888424 0.250282 0.389973 W\n0.246869 0.987698 0.994362 W\n0.753131 0.012302 0.005638 W\n0.746869 0.012302 0.505638 W\n0.253131 0.987698 0.494362 W\n0.873256 0.363030 0.723927 W\n0.126744 0.636970 0.276073 W\n0.373256 0.636970 0.776073 W\n0.626744 0.363030 0.223927 W\n0.744865 0.519126 0.516764 W\n0.255135 0.480874 0.483236 W\n0.244865 0.480874 0.983236 W\n0.755135 0.519126 0.016764 W\n0.870259 0.713191 0.861972 W\n0.129741 0.286809 0.138028 W\n0.370259 0.286809 0.638028 W\n0.629741 0.713191 0.361972 W\n0.615951 0.885129 0.734320 W\n0.384049 0.114871 0.265680 W\n0.115951 0.114871 0.765680 W\n0.884049 0.885129 0.234320 W\n0.389893 0.912443 0.992841 O\n0.610107 0.087557 0.007159 O\n0.889893 0.087557 0.507159 O\n0.110107 0.912443 0.492841 O\n0.603569 0.165548 0.783325 O\n0.396431 0.834452 0.216675 O\n0.103569 0.834452 0.716675 O\n0.896431 0.165548 0.283325 O\n0.862346 0.998710 0.909440 O\n0.137654 0.001290 0.090560 O\n0.362346 0.001290 0.590560 O\n0.637654 0.998710 0.409440 O\n0.887688 0.501058 0.583799 O\n0.112312 0.498942 0.416201 O\n0.387688 0.498942 0.916201 O\n0.612312 0.501058 0.083799 O\n0.814376 0.905607 0.500361 O\n0.185624 0.094393 0.499639 O\n0.314376 0.094393 0.999639 O\n0.685624 0.905607 0.000361 O\n0.788027 0.253086 0.935124 O\n0.211973 0.746914 0.064876 O\n0.288027 0.746914 0.564876 O\n0.711973 0.253086 0.435124 O\n0.556110 0.863799 0.832106 O\n0.443890 0.136201 0.167894 O\n0.056110 0.136201 0.667894 O\n0.943890 0.863799 0.332106 O\n0.655899 0.621382 0.574006 O\n0.344101 0.378618 0.425994 O\n0.155899 0.378618 0.925994 O\n0.844101 0.621382 0.074006 O\n0.681597 0.727474 0.881610 O\n0.318403 0.272526 0.118390 O\n0.181597 0.272526 0.618390 O\n0.818403 0.727474 0.381610 O\n0.898964 0.623501 0.759970 O\n0.101036 0.376499 0.240030 O\n0.398964 0.376499 0.740030 O\n0.601036 0.623501 0.259970 O\n0.692833 0.403583 0.734157 O\n0.307167 0.596417 0.265843 O\n0.192833 0.596417 0.765843 O\n0.807167 0.403583 0.234157 O\n0.384501 0.733029 0.874119 O\n0.615499 0.266971 0.125881 O\n0.884501 0.266971 0.625881 O\n0.115499 0.733029 0.374119 O\n0.538471 0.987569 0.734458 O\n0.461529 0.012431 0.265542 O\n0.038471 0.012431 0.765542 O\n0.961529 0.987569 0.234458 O\n0.911268 0.328980 0.817518 O\n0.088732 0.671020 0.182482 O\n0.411268 0.671020 0.682482 O\n0.588732 0.328980 0.317518 O\n0.807650 0.891631 0.735417 O\n0.192350 0.108369 0.264583 O\n0.307650 0.108369 0.764583 O\n0.692350 0.891631 0.235417 O\n0.572396 0.355607 0.878056 O\n0.427604 0.644393 0.121944 O\n0.072396 0.644393 0.621944 O\n0.927604 0.355607 0.378056 O\n0.935713 0.813884 0.850873 O\n0.064287 0.186116 0.149127 O\n0.435713 0.186116 0.649127 O\n0.564287 0.813884 0.350873 O\n0.981891 0.773700 0.538411 O\n0.018109 0.226300 0.461589 O\n0.481891 0.226300 0.961589 O\n0.518109 0.773700 0.038411 O\n0.880964 0.430318 0.996538 O\n0.119036 0.569682 0.003462 O\n0.380964 0.569682 0.503462 O\n0.619036 0.430318 0.496538 O\n0.144696 0.945284 0.894558 O\n0.855304 0.054716 0.105442 O\n0.644696 0.054716 0.605442 O\n0.355304 0.945284 0.394558 O\n0.960651 0.694723 0.953375 O\n0.039349 0.305277 0.046625 O\n0.460651 0.305277 0.546625 O\n0.539349 0.694723 0.453375 O\n0.562897 0.798686 0.635319 O\n0.437103 0.201314 0.364681 O\n0.062897 0.201314 0.864681 O\n0.937103 0.798686 0.135319 O\n0.688690 0.522923 0.912065 O\n0.311310 0.477077 0.087935 O\n0.188690 0.477077 0.587935 O\n0.811310 0.522923 0.412065 O\n0.997424 0.447359 0.719742 O\n0.002576 0.552641 0.280258 O\n0.497424 0.552641 0.780258 O\n0.502576 0.447359 0.219742 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-W",
"density": 4.881145668848989,
"density_atomic": 0.05843223233910492,
"volume": 2327.482530715911,
"volume_molar": 10.306196629714881,
"formula_full": "Fe16 W24 O96",
"formula_reduced": "Fe2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1190.20033621,
"energy_per_atom": -8.751473060367646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -981.64033621,
"band_gap": 2.6917,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.804000Z",
"spacegroup": 14
},
{
"id": "mp-1247645",
"created_at": "2022-09-04T14:44:56.112370Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O84\n1.0\n11.231266 -0.038438 -0.122547\n-0.052294 15.562583 -0.020435\n-0.120318 -0.011085 11.183933\nSr Ca Ti Mn O\n4 28 12 20 84\ndirect\n0.981400 0.124179 0.526485 Sr\n0.509897 0.387331 0.990976 Sr\n0.245967 0.385540 0.227353 Sr\n0.227559 0.121794 0.218234 Sr\n0.976451 0.117481 0.019566 Ca\n0.994412 0.620016 0.525155 Ca\n0.989710 0.618342 0.001459 Ca\n0.542091 0.120914 0.480523 Ca\n0.545272 0.123278 0.983639 Ca\n0.534403 0.629059 0.513859 Ca\n0.544127 0.622288 0.971127 Ca\n0.493144 0.376841 0.523374 Ca\n0.536649 0.857218 0.977644 Ca\n0.488248 0.863936 0.501430 Ca\n0.963273 0.388528 0.008106 Ca\n0.953353 0.387564 0.511179 Ca\n0.955575 0.876323 0.997255 Ca\n0.962814 0.867742 0.515737 Ca\n0.233541 0.405005 0.754882 Ca\n0.238091 0.881128 0.276227 Ca\n0.227009 0.863030 0.721098 Ca\n0.749184 0.379936 0.253855 Ca\n0.725313 0.393051 0.762533 Ca\n0.744698 0.859140 0.244164 Ca\n0.719699 0.863503 0.739070 Ca\n0.230144 0.108975 0.740889 Ca\n0.244310 0.620287 0.274400 Ca\n0.264752 0.628201 0.718570 Ca\n0.762033 0.121062 0.247199 Ca\n0.766274 0.127731 0.753021 Ca\n0.766262 0.614343 0.252143 Ca\n0.770695 0.625410 0.750998 Ca\n0.983836 0.992740 0.263687 Ti\n0.980992 0.992048 0.759018 Ti\n0.001712 0.500549 0.258359 Ti\n0.238221 0.968942 0.020685 Ti\n0.230811 0.997905 0.512366 Ti\n0.249733 0.528265 0.005845 Ti\n0.262724 0.240925 0.933261 Ti\n0.260665 0.238690 0.450927 Ti\n0.264453 0.743879 0.977665 Ti\n0.982106 0.253512 0.269425 Ti\n-0.000763 0.259086 0.779044 Ti\n0.998700 0.746848 0.271763 Ti\n0.994977 0.500435 0.756699 Mn\n0.503386 0.986052 0.221441 Mn\n0.502848 0.997655 0.723553 Mn\n0.507340 0.495939 0.248947 Mn\n0.491507 0.503786 0.748077 Mn\n0.231015 0.493149 0.508269 Mn\n0.742587 0.998877 0.988683 Mn\n0.739432 0.995764 0.486579 Mn\n0.752233 0.503482 0.003333 Mn\n0.738150 0.500211 0.506063 Mn\n0.243849 0.745596 0.492834 Mn\n0.747931 0.250729 0.005839 Mn\n0.740939 0.250070 0.503590 Mn\n0.759908 0.747388 0.996990 Mn\n0.748783 0.748568 0.501489 Mn\n0.999928 0.751026 0.751984 Mn\n0.510237 0.257914 0.262008 Mn\n0.508867 0.248376 0.754849 Mn\n0.514345 0.750498 0.263093 Mn\n0.499173 0.748115 0.743720 Mn\n0.097356 0.770012 0.605085 O\n0.568336 0.249473 0.099358 O\n0.568568 0.247951 0.590710 O\n0.606744 0.762690 0.118987 O\n0.605101 0.763822 0.596820 O\n0.387347 0.191407 0.367368 O\n0.390718 0.182194 0.865776 O\n0.408369 0.694967 0.368690 O\n0.411362 0.734257 0.924917 O\n0.911987 0.247644 0.408224 O\n0.925764 0.241197 0.916353 O\n0.910585 0.729057 0.400890 O\n0.915711 0.738696 0.901409 O\n0.157968 0.249099 0.321222 O\n0.179640 0.255966 0.788648 O\n0.164076 0.750071 0.313358 O\n0.176317 0.742420 0.844647 O\n0.657458 0.226494 0.350209 O\n0.661733 0.234122 0.853155 O\n0.663057 0.724696 0.349512 O\n0.644493 0.731146 0.849391 O\n0.356672 0.760609 0.641158 O\n0.854587 0.267025 0.156835 O\n0.888216 0.263526 0.653672 O\n0.890793 0.775352 0.146648 O\n0.848324 0.774016 0.642524 O\n0.360490 0.517493 0.162327 O\n0.345528 0.495299 0.640482 O\n0.355959 0.019975 0.112827 O\n0.360275 0.030130 0.614844 O\n0.867823 0.484248 0.149353 O\n0.845111 0.477903 0.641635 O\n0.861269 0.975563 0.158213 O\n0.858771 0.979286 0.656261 O\n0.167577 0.016287 0.359558 O\n0.231216 0.987265 0.862767 O\n0.155215 0.497179 0.348572 O\n0.161193 0.530584 0.865132 O\n0.625534 0.030416 0.334834 O\n0.629643 0.039529 0.833659 O\n0.631998 0.526683 0.362468 O\n0.638599 0.515327 0.856089 O\n0.391015 0.518146 0.912024 O\n0.892670 0.014309 0.396311 O\n0.898101 0.009608 0.901309 O\n0.904884 0.514859 0.388296 O\n0.893818 0.511063 0.895270 O\n0.120217 0.480249 0.093805 O\n0.091744 0.473191 0.616189 O\n0.101520 0.987814 0.103234 O\n0.108030 0.983209 0.614609 O\n0.612781 0.503315 0.115968 O\n0.594454 0.488862 0.611681 O\n0.596760 0.984881 0.073022 O\n0.597607 0.981704 0.574790 O\n0.009161 0.373315 0.265060 O\n0.020596 0.376915 0.803964 O\n0.016472 0.878404 0.301263 O\n0.024900 0.880076 0.796438 O\n0.464713 0.381405 0.308347 O\n0.484174 0.377710 0.767037 O\n0.453780 0.868743 0.284805 O\n0.500684 0.872606 0.774034 O\n0.480073 0.625740 0.721720 O\n0.994984 0.128249 0.230281 O\n0.016756 0.118191 0.752268 O\n0.011356 0.625543 0.221014 O\n0.985551 0.624919 0.724636 O\n0.174355 0.169530 0.019031 O\n0.201322 0.154599 0.543964 O\n0.220333 0.645067 0.058547 O\n0.215181 0.618671 0.508913 O\n0.757098 0.123830 0.036044 O\n0.750469 0.124566 0.539815 O\n0.764144 0.626601 0.035092 O\n0.751103 0.625517 0.541878 O\n0.279898 0.347647 0.510295 O\n0.292368 0.342520 0.005642 O\n0.276810 0.886892 0.484151 O\n0.257288 0.851052 0.056765 O\n0.743745 0.376232 0.464649 O\n0.747675 0.375821 0.977572 O\n0.755005 0.870990 0.452117 O\n0.747646 0.874766 0.956948 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.814394806269983,
"density_atomic": 0.07572047756777603,
"volume": 1954.557139018674,
"volume_molar": 7.9531204152927994,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O84",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -1189.27933471,
"energy_per_atom": -8.035671180472974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.21133471,
"band_gap": 0.2710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9997689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.739000Z",
"spacegroup": 1
},
{
"id": "mp-1100141",
"created_at": "2022-09-04T14:45:16.315677Z",
"structure_string": "K20 Na12 Ta28 Nb4 O80\n1.0\n0.024989 -0.014356 11.499808\n11.388732 -0.015458 0.024525\n-5.727691 15.865280 -5.781568\nK Na Ta Nb O\n20 12 28 4 80\ndirect\n0.308336 0.064861 0.121159 K\n0.305943 0.565829 0.123003 K\n0.810584 0.058464 0.121495 K\n0.803851 0.554872 0.119672 K\n0.813722 0.567913 0.625181 K\n0.191972 0.944914 0.381126 K\n0.185822 0.930812 0.872033 K\n0.689754 0.438249 0.380450 K\n0.675689 0.429553 0.872657 K\n0.689146 0.936433 0.377679 K\n0.688133 0.932453 0.887757 K\n0.054895 0.313370 0.121151 K\n0.061504 0.812799 0.119957 K\n0.558658 0.308843 0.122229 K\n0.560865 0.808059 0.122346 K\n0.437718 0.193446 0.380145 K\n0.434412 0.694421 0.377236 K\n0.441946 0.700812 0.877994 K\n0.937274 0.687289 0.381722 K\n0.937594 0.692142 0.875558 K\n0.294424 0.069869 0.606882 Na\n0.313085 0.570315 0.614235 Na\n0.804776 0.068675 0.611135 Na\n0.188264 0.437042 0.384638 Na\n0.188743 0.433469 0.894166 Na\n0.042654 0.288649 0.604864 Na\n0.063484 0.803085 0.613453 Na\n0.556806 0.304566 0.612200 Na\n0.547078 0.788585 0.604470 Na\n0.437921 0.206721 0.894510 Na\n0.944655 0.198347 0.384637 Na\n0.940450 0.204906 0.889199 Na\n0.996848 0.001626 0.999615 Ta\n0.998980 0.002045 0.500572 Ta\n0.995238 0.500042 0.998168 Ta\n0.003806 0.503790 0.507228 Ta\n0.496326 0.999841 0.998385 Ta\n0.500053 0.002945 0.503061 Ta\n0.494559 0.499102 0.997318 Ta\n0.499685 0.502306 0.501106 Ta\n0.246349 0.251041 0.999486 Ta\n0.250917 0.256316 0.504989 Ta\n0.245658 0.747053 0.995074 Ta\n0.250588 0.752752 0.502626 Ta\n0.746754 0.248565 0.000545 Ta\n0.750328 0.251675 0.501060 Ta\n0.747642 0.746727 0.999118 Ta\n0.749757 0.753288 0.502315 Ta\n0.119510 0.129467 0.253089 Ta\n0.099139 0.109235 0.748233 Ta\n0.102811 0.625471 0.251043 Ta\n0.640886 0.111541 0.250862 Ta\n0.588016 0.076388 0.748083 Ta\n0.623488 0.606129 0.250056 Ta\n0.357688 0.392015 0.251400 Ta\n0.372923 0.895907 0.249437 Ta\n0.878737 0.374425 0.254773 Ta\n0.873647 0.382386 0.748724 Ta\n0.892991 0.874297 0.250673 Ta\n0.843833 0.899444 0.748416 Ta\n0.149173 0.564895 0.749257 Nb\n0.618582 0.611657 0.747925 Nb\n0.343530 0.411523 0.748916 Nb\n0.386287 0.924425 0.748216 Nb\n0.120271 0.126250 0.497211 O\n0.117261 0.123513 0.992010 O\n0.127947 0.627854 0.503356 O\n0.120310 0.621485 0.994970 O\n0.625195 0.127416 0.503922 O\n0.619478 0.125676 0.997711 O\n0.622360 0.627489 0.498097 O\n0.620348 0.622595 0.997168 O\n0.121371 0.375610 0.999849 O\n0.126827 0.380168 0.507422 O\n0.121691 0.875252 0.996489 O\n0.130308 0.884261 0.513433 O\n0.617448 0.370790 0.996071 O\n0.625472 0.377397 0.505726 O\n0.623118 0.876029 0.002896 O\n0.626780 0.881200 0.507218 O\n0.375118 0.129484 0.504025 O\n0.369111 0.125101 0.994928 O\n0.369597 0.623577 0.495710 O\n0.368859 0.623032 0.998062 O\n0.871635 0.123342 0.493083 O\n0.870195 0.124150 0.996358 O\n0.877802 0.629405 0.503522 O\n0.871197 0.621660 0.997595 O\n0.370090 0.375014 0.999603 O\n0.376304 0.381694 0.508969 O\n0.372969 0.876213 0.999097 O\n0.377315 0.879708 0.505440 O\n0.869440 0.370974 0.997087 O\n0.879164 0.376978 0.505832 O\n0.875962 0.876028 0.003004 O\n0.878954 0.882410 0.508900 O\n0.062160 0.073383 0.127127 O\n0.058172 0.092627 0.630325 O\n0.058094 0.571597 0.128368 O\n0.073488 0.576216 0.634056 O\n0.563843 0.070686 0.128416 O\n0.560910 0.076146 0.634837 O\n0.560476 0.566467 0.127391 O\n0.560898 0.579078 0.624929 O\n0.431570 0.428455 0.372356 O\n0.424178 0.432942 0.870695 O\n0.436429 0.937302 0.375593 O\n0.438400 0.941906 0.869937 O\n0.940544 0.428174 0.376567 O\n0.932114 0.426923 0.871875 O\n0.940616 0.924054 0.375183 O\n0.920768 0.937833 0.869207 O\n0.307101 0.310058 0.126381 O\n0.304717 0.303559 0.629487 O\n0.311016 0.813187 0.127362 O\n0.327430 0.811238 0.630377 O\n0.810583 0.305926 0.125909 O\n0.820988 0.299144 0.625395 O\n0.816204 0.803494 0.129792 O\n0.809673 0.813227 0.629105 O\n0.184668 0.203170 0.375762 O\n0.180766 0.202820 0.867147 O\n0.179489 0.700274 0.374887 O\n0.189921 0.684501 0.867480 O\n0.684357 0.194783 0.372850 O\n0.675349 0.174985 0.864193 O\n0.686307 0.693070 0.374046 O\n0.688801 0.687570 0.874139 O\n0.501959 0.005853 0.251811 O\n0.422472 0.104436 0.749050 O\n0.497951 0.493387 0.250725 O\n0.480912 0.508524 0.745528 O\n0.000786 0.005839 0.253029 O\n0.994612 0.983807 0.748240 O\n0.994734 0.498671 0.251889 O\n0.978978 0.508039 0.750295 O\n0.237769 0.503279 0.253498 O\n0.169971 0.388321 0.748435 O\n0.246588 0.006120 0.252506 O\n0.222966 0.996447 0.742167 O\n0.749629 0.495239 0.251020 O\n0.720104 0.451648 0.739564 O\n0.760752 0.000158 0.254026 O\n0.677005 0.925598 0.737580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 6.220155058358426,
"density_atomic": 0.0693682135377342,
"volume": 2075.878744111932,
"volume_molar": 8.681412498426441,
"formula_full": "K20 Na12 Ta28 Nb4 O80",
"formula_reduced": "K5Na3Ta7NbO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1188.84627151,
"energy_per_atom": -8.25587688548611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.88627151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5106533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.851000Z",
"spacegroup": 1
},
{
"id": "mp-1200270",
"created_at": "2022-09-04T14:42:23.954399Z",
"structure_string": "Co6 H120 C24 S6 O60\n1.0\n7.994923 4.615871 9.870334\n-7.994923 4.615871 9.870334\n-0.000000 -9.231742 9.870334\nCo H C S O\n6 120 24 6 60\ndirect\n0.422308 0.077698 0.750040 Co\n0.077698 0.750040 0.422308 Co\n0.750040 0.422308 0.077698 Co\n0.922308 0.250040 0.577698 Co\n0.250040 0.577698 0.922308 Co\n0.577698 0.922308 0.250040 Co\n0.589989 0.081943 0.818066 H\n0.081943 0.818066 0.589989 H\n0.818066 0.589989 0.081943 H\n0.089989 0.318066 0.581943 H\n0.318066 0.581943 0.089989 H\n0.581943 0.089989 0.318066 H\n0.409695 0.918177 0.181774 H\n0.918177 0.181774 0.409695 H\n0.181774 0.409695 0.918177 H\n0.909695 0.681774 0.418177 H\n0.681774 0.418177 0.909695 H\n0.418177 0.909695 0.681774 H\n0.582986 0.136541 0.577326 H\n0.136541 0.577326 0.582986 H\n0.577326 0.582986 0.136541 H\n0.082986 0.077326 0.636541 H\n0.077326 0.636541 0.082986 H\n0.636541 0.082986 0.077326 H\n0.417002 0.863464 0.422709 H\n0.863464 0.422709 0.417002 H\n0.422709 0.417002 0.863464 H\n0.917002 0.922709 0.363464 H\n0.922709 0.363464 0.917002 H\n0.363464 0.917002 0.922709 H\n0.586315 0.930558 0.958811 H\n0.930558 0.958811 0.586315 H\n0.958811 0.586315 0.930558 H\n0.086315 0.458811 0.430558 H\n0.458811 0.430558 0.086315 H\n0.430558 0.086315 0.458811 H\n0.413540 0.069618 0.041053 H\n0.069618 0.041053 0.413540 H\n0.041053 0.413540 0.069618 H\n0.913540 0.541053 0.569618 H\n0.541053 0.569618 0.913540 H\n0.569618 0.913540 0.541053 H\n0.686399 0.898957 0.843195 H\n0.898957 0.843195 0.686399 H\n0.843195 0.686399 0.898957 H\n0.186398 0.343195 0.398957 H\n0.343195 0.398957 0.186398 H\n0.398957 0.186398 0.343195 H\n0.313444 0.101224 0.156686 H\n0.101224 0.156686 0.313444 H\n0.156686 0.313444 0.101224 H\n0.813444 0.656686 0.601224 H\n0.656686 0.601224 0.813444 H\n0.601224 0.813444 0.656686 H\n0.559072 0.867849 0.874236 H\n0.867849 0.874236 0.559072 H\n0.874236 0.559072 0.867849 H\n0.059072 0.374236 0.367849 H\n0.374236 0.367849 0.059072 H\n0.367849 0.059072 0.374236 H\n0.440855 0.132139 0.125740 H\n0.132139 0.125740 0.440855 H\n0.125740 0.440855 0.132139 H\n0.940855 0.625740 0.632139 H\n0.625740 0.632139 0.940855 H\n0.632139 0.940855 0.625740 H\n0.392091 0.302971 0.609346 H\n0.302971 0.609346 0.392091 H\n0.609346 0.392091 0.302971 H\n0.892091 0.109346 0.802971 H\n0.109346 0.802971 0.892091 H\n0.802971 0.892091 0.109346 H\n0.607910 0.697040 0.390654 H\n0.697040 0.390654 0.607910 H\n0.390654 0.607910 0.697040 H\n0.107910 0.890654 0.197040 H\n0.890654 0.197040 0.107910 H\n0.197040 0.107910 0.890654 H\n0.470207 0.276953 0.482784 H\n0.276953 0.482784 0.470207 H\n0.482784 0.470207 0.276953 H\n0.970207 0.982784 0.776953 H\n0.982784 0.776953 0.970207 H\n0.776953 0.970207 0.982784 H\n0.529795 0.723047 0.517208 H\n0.723047 0.517208 0.529795 H\n0.517208 0.529795 0.723047 H\n0.029795 0.017208 0.223047 H\n0.017208 0.223047 0.029795 H\n0.223047 0.029795 0.017208 H\n0.525624 0.321542 0.562446 H\n0.321542 0.562446 0.525624 H\n0.562446 0.525624 0.321542 H\n0.025624 0.062446 0.821542 H\n0.062446 0.821542 0.025624 H\n0.821542 0.025624 0.062446 H\n0.474370 0.678460 0.437544 H\n0.678460 0.437544 0.474370 H\n0.437544 0.474370 0.678460 H\n0.974370 0.937544 0.178460 H\n0.937544 0.178460 0.974370 H\n0.178460 0.974370 0.937544 H\n0.415388 0.236939 0.839413 H\n0.236939 0.839413 0.415388 H\n0.839413 0.415388 0.236939 H\n0.915388 0.339413 0.736939 H\n0.339413 0.736939 0.915388 H\n0.736939 0.915388 0.339413 H\n0.584485 0.763385 0.160773 H\n0.763385 0.160773 0.584485 H\n0.160773 0.584485 0.763385 H\n0.084485 0.660773 0.263385 H\n0.660773 0.263385 0.084485 H\n0.263385 0.084485 0.660773 H\n0.296967 0.258086 0.821015 H\n0.258086 0.821015 0.296967 H\n0.821015 0.296967 0.258086 H\n0.796967 0.321015 0.758086 H\n0.321015 0.758086 0.796967 H\n0.758086 0.796967 0.321015 H\n0.702932 0.742209 0.179212 H\n0.742209 0.179212 0.702932 H\n0.179212 0.702932 0.742209 H\n0.202932 0.679212 0.242209 H\n0.679212 0.242209 0.202932 H\n0.242209 0.202932 0.679212 H\n0.600346 0.925698 0.875830 C\n0.925698 0.875830 0.600346 C\n0.875830 0.600346 0.925698 C\n0.100346 0.375830 0.425698 C\n0.375830 0.425698 0.100346 C\n0.425698 0.100346 0.375830 C\n0.399497 0.074389 0.124078 C\n0.074389 0.124078 0.399497 C\n0.124078 0.399497 0.074389 C\n0.899497 0.624078 0.574389 C\n0.624078 0.574389 0.899497 C\n0.574389 0.899497 0.624078 C\n0.472666 0.272747 0.564464 C\n0.272747 0.564464 0.472666 C\n0.564464 0.472666 0.272747 C\n0.972666 0.064464 0.772747 C\n0.064464 0.772747 0.972666 C\n0.772747 0.972666 0.064464 C\n0.527325 0.727254 0.435533 C\n0.727254 0.435533 0.527325 C\n0.435533 0.527325 0.727254 C\n0.027325 0.935533 0.227254 C\n0.935533 0.227254 0.027325 C\n0.227254 0.027325 0.935533 C\n0.109388 0.390612 0.749992 S\n0.390612 0.749992 0.109388 S\n0.749992 0.109388 0.390612 S\n0.609388 0.249992 0.890612 S\n0.249992 0.890612 0.609388 S\n0.890612 0.609388 0.249992 S\n0.559099 0.026788 0.811077 O\n0.026788 0.811077 0.559099 O\n0.811077 0.559099 0.026788 O\n0.059099 0.311077 0.526788 O\n0.311077 0.526788 0.059099 O\n0.526788 0.059099 0.311077 O\n0.440698 0.973242 0.188791 O\n0.973242 0.188791 0.440698 O\n0.188791 0.440698 0.973242 O\n0.940698 0.688791 0.473242 O\n0.688791 0.473242 0.940698 O\n0.473242 0.940698 0.688791 O\n0.509606 0.164585 0.617728 O\n0.164585 0.617728 0.509606 O\n0.617728 0.509606 0.164585 O\n0.009607 0.117728 0.664585 O\n0.117728 0.664585 0.009607 O\n0.664585 0.009607 0.117728 O\n0.490385 0.835418 0.382287 O\n0.835418 0.382287 0.490385 O\n0.382287 0.490385 0.835418 O\n0.990385 0.882287 0.335418 O\n0.882287 0.335418 0.990385 O\n0.335418 0.990385 0.882287 O\n0.168319 0.340735 0.837311 O\n0.340735 0.837311 0.168319 O\n0.837311 0.168319 0.340735 O\n0.668319 0.337311 0.840735 O\n0.337311 0.840735 0.668319 O\n0.840735 0.668319 0.337311 O\n0.831651 0.659219 0.162666 O\n0.659219 0.162666 0.831651 O\n0.162666 0.831651 0.659219 O\n0.331651 0.662666 0.159219 O\n0.662666 0.159219 0.331651 O\n0.159219 0.331651 0.662666 O\n0.115844 0.504769 0.708321 O\n0.504769 0.708321 0.115844 O\n0.708321 0.115844 0.504769 O\n0.615844 0.208321 0.004769 O\n0.208321 0.004769 0.615844 O\n0.004769 0.615844 0.208321 O\n0.884244 0.495228 0.291672 O\n0.495228 0.291672 0.884244 O\n0.291672 0.884244 0.495228 O\n0.384244 0.791672 0.995228 O\n0.791672 0.995228 0.384244 O\n0.995228 0.384244 0.791672 O\n0.367794 0.207855 0.818431 O\n0.207855 0.818431 0.367794 O\n0.818431 0.367794 0.207855 O\n0.867794 0.318431 0.707855 O\n0.318431 0.707855 0.867794 O\n0.707855 0.867794 0.318431 O\n0.632117 0.792454 0.181713 O\n0.792454 0.181713 0.632117 O\n0.181713 0.632117 0.792454 O\n0.132117 0.681713 0.292454 O\n0.681713 0.292454 0.132117 O\n0.292454 0.132117 0.681713 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Co-H-O-S",
"density": 1.4551365196762904,
"density_atomic": 0.09883316503169372,
"volume": 2185.5011921426712,
"volume_molar": 6.093238801032857,
"formula_full": "Co6 H120 C24 S6 O60",
"formula_reduced": "CoH20C4SO10",
"formula_anonymous": "ABC4D10E20",
"energy": -1188.19735372,
"energy_per_atom": -5.500913674629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.14935372,
"band_gap": 2.5478,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.305000Z",
"spacegroup": 167
},
{
"id": "mp-1247577",
"created_at": "2022-09-04T14:47:13.948618Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O88\n1.0\n10.916344 -0.006803 -0.082971\n-0.008357 15.626199 -0.025841\n-0.080999 -0.018744 10.880479\nSr Ca Ti Mn O\n4 28 4 28 88\ndirect\n0.998883 0.111354 0.503830 Sr\n0.501428 0.387500 0.998631 Sr\n0.242840 0.388077 0.256113 Sr\n0.230982 0.119524 0.250694 Sr\n0.988926 0.114819 0.008861 Ca\n0.017161 0.627431 0.499363 Ca\n0.016453 0.626220 0.994723 Ca\n0.539447 0.127284 0.480984 Ca\n0.549090 0.123963 0.984036 Ca\n0.522176 0.625306 0.499449 Ca\n0.522078 0.624022 0.998733 Ca\n0.495076 0.394566 0.500338 Ca\n0.494835 0.856103 0.003683 Ca\n0.495954 0.855660 0.497115 Ca\n0.966272 0.389005 0.998372 Ca\n0.964461 0.391781 0.502727 Ca\n0.967704 0.865305 0.004414 Ca\n0.969080 0.869848 0.515596 Ca\n0.234637 0.400798 0.746910 Ca\n0.229036 0.860140 0.260097 Ca\n0.226163 0.867923 0.747953 Ca\n0.739856 0.393925 0.250936 Ca\n0.734506 0.389079 0.750649 Ca\n0.733548 0.860151 0.250861 Ca\n0.738913 0.860696 0.749898 Ca\n0.222669 0.108644 0.727703 Ca\n0.271264 0.627335 0.260047 Ca\n0.271169 0.629108 0.756916 Ca\n0.773394 0.114790 0.245780 Ca\n0.782477 0.121776 0.756181 Ca\n0.766942 0.626253 0.253694 Ca\n0.768937 0.624929 0.755720 Ca\n0.987683 0.983380 0.260706 Ti\n0.230809 0.988741 0.013052 Ti\n0.263259 0.232949 0.934834 Ti\n0.980867 0.255987 0.273884 Ti\n0.993052 0.992197 0.756726 Mn\n0.001963 0.504100 0.249555 Mn\n0.000319 0.504121 0.749519 Mn\n0.506831 0.989757 0.232388 Mn\n0.508245 0.983547 0.735858 Mn\n0.499521 0.506924 0.250276 Mn\n0.497663 0.505656 0.750683 Mn\n0.244628 0.992820 0.510577 Mn\n0.249205 0.510675 0.004590 Mn\n0.250176 0.505781 0.504598 Mn\n0.746770 0.994382 0.991458 Mn\n0.739427 0.997493 0.498840 Mn\n0.750943 0.504762 0.001675 Mn\n0.748413 0.505470 0.501603 Mn\n0.269909 0.245291 0.471822 Mn\n0.250024 0.749958 0.005235 Mn\n0.251622 0.749558 0.505906 Mn\n0.757607 0.250569 0.003059 Mn\n0.745858 0.252566 0.506238 Mn\n0.750139 0.746105 0.001091 Mn\n0.750560 0.746982 0.502476 Mn\n0.992019 0.258058 0.757296 Mn\n0.000480 0.744772 0.251864 Mn\n0.002517 0.748057 0.753294 Mn\n0.527592 0.257848 0.257508 Mn\n0.516372 0.253647 0.749187 Mn\n0.499480 0.747003 0.253272 Mn\n0.499665 0.746558 0.754244 Mn\n0.109680 0.776800 0.106637 O\n0.108659 0.773954 0.606580 O\n0.591212 0.250943 0.097766 O\n0.582888 0.258368 0.581721 O\n0.611399 0.763925 0.113295 O\n0.609218 0.765905 0.616443 O\n0.405790 0.208409 0.353644 O\n0.397621 0.182791 0.854347 O\n0.395060 0.728726 0.399499 O\n0.396794 0.728690 0.901989 O\n0.902526 0.243079 0.417695 O\n0.914023 0.241403 0.921970 O\n0.893714 0.729110 0.392667 O\n0.894587 0.729922 0.894161 O\n0.146226 0.249124 0.330195 O\n0.173936 0.251372 0.790964 O\n0.148741 0.733524 0.354450 O\n0.149052 0.733008 0.855496 O\n0.662174 0.218318 0.350100 O\n0.659803 0.226286 0.856756 O\n0.642038 0.728486 0.359122 O\n0.643636 0.725637 0.859367 O\n0.357435 0.774037 0.146000 O\n0.357106 0.771146 0.649921 O\n0.853894 0.273429 0.154624 O\n0.847618 0.277912 0.651527 O\n0.859377 0.768430 0.142956 O\n0.861696 0.769191 0.643463 O\n0.360683 0.490036 0.139500 O\n0.354248 0.495439 0.645976 O\n0.358313 0.015034 0.130212 O\n0.348678 0.991490 0.666688 O\n0.861786 0.483423 0.141368 O\n0.858001 0.482208 0.643079 O\n0.854909 0.977292 0.142589 O\n0.847077 0.977418 0.644228 O\n0.138956 0.003938 0.364497 O\n0.147845 0.020020 0.869992 O\n0.145133 0.520753 0.355682 O\n0.146798 0.519515 0.854871 O\n0.630173 0.028922 0.347909 O\n0.633647 0.027560 0.842076 O\n0.642505 0.522653 0.359563 O\n0.641067 0.517975 0.859593 O\n0.391916 0.518512 0.396103 O\n0.389818 0.517644 0.893692 O\n0.880039 0.009689 0.388241 O\n0.890766 0.013604 0.893859 O\n0.894647 0.519688 0.393109 O\n0.894835 0.518042 0.892572 O\n0.107595 0.478978 0.104541 O\n0.105651 0.480433 0.606075 O\n0.104237 0.974794 0.115750 O\n0.099938 0.982239 0.622267 O\n0.616732 0.490005 0.116589 O\n0.609000 0.488077 0.612049 O\n0.599950 0.988928 0.080692 O\n0.583859 0.990978 0.579343 O\n0.002888 0.380423 0.283210 O\n0.014453 0.379660 0.785835 O\n0.999939 0.868524 0.292241 O\n0.007759 0.869549 0.793744 O\n0.500264 0.379084 0.277425 O\n0.488757 0.378400 0.766920 O\n0.505556 0.870870 0.284129 O\n0.513601 0.870180 0.794424 O\n0.487797 0.626483 0.212967 O\n0.489555 0.627718 0.713991 O\n0.992240 0.130778 0.227793 O\n0.998510 0.135098 0.726310 O\n0.991501 0.625521 0.208892 O\n0.991027 0.625096 0.713201 O\n0.202533 0.150418 0.032459 O\n0.248746 0.122866 0.520219 O\n0.233631 0.633773 0.044362 O\n0.234334 0.629596 0.540660 O\n0.758891 0.123646 0.032700 O\n0.749081 0.123534 0.541034 O\n0.746652 0.624964 0.037198 O\n0.744469 0.626236 0.540337 O\n0.276866 0.367258 0.497966 O\n0.283087 0.334216 0.009691 O\n0.280493 0.878265 0.467654 O\n0.275566 0.882210 0.964704 O\n0.745244 0.379092 0.465829 O\n0.748478 0.376610 0.968532 O\n0.744914 0.872549 0.465610 O\n0.748939 0.870856 0.963332 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.125056069368553,
"density_atomic": 0.08190133328529219,
"volume": 1855.8916430643274,
"volume_molar": 7.352921519632274,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O88",
"formula_reduced": "SrCa7TiMn7O22",
"formula_anonymous": "ABC7D7E22",
"energy": -1188.08221539,
"energy_per_atom": -7.816330364407896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.92221539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0003971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.398000Z",
"spacegroup": 1
},
{
"id": "mp-532545",
"created_at": "2022-09-04T14:43:41.897206Z",
"structure_string": "K16 Zr8 Fe8 P24 O96\n1.0\n10.224763 0.000000 0.000000\n0.000000 10.230615 0.000000\n0.000000 0.016659 20.432122\nK Zr Fe P O\n16 8 8 24 96\ndirect\n0.937017 0.307804 0.712709 K\n0.937388 0.311848 0.218935 K\n0.800590 0.960340 0.348816 K\n0.800094 0.949863 0.849005 K\n0.704436 0.557159 0.605797 K\n0.698828 0.551021 0.098652 K\n0.576480 0.167907 0.467445 K\n0.562786 0.186997 0.968512 K\n0.437017 0.692196 0.287291 K\n0.437388 0.688152 0.781065 K\n0.300590 0.039660 0.651184 K\n0.300094 0.050137 0.150995 K\n0.204436 0.442841 0.394203 K\n0.198828 0.448979 0.901348 K\n0.076480 0.832093 0.532555 K\n0.062786 0.813003 0.031488 K\n0.914339 0.164318 0.043114 Zr\n0.856278 0.609273 0.428658 Zr\n0.585116 0.332917 0.293653 Zr\n0.588213 0.335381 0.792769 Zr\n0.414339 0.835682 0.956886 Zr\n0.356278 0.390727 0.571342 Zr\n0.085116 0.667083 0.706347 Zr\n0.088213 0.664619 0.207231 Zr\n0.914723 0.159021 0.542488 Fe\n0.855320 0.605135 0.927689 Fe\n0.646181 0.896689 0.677385 Fe\n0.642720 0.895631 0.177625 Fe\n0.414723 0.840979 0.457512 Fe\n0.355320 0.394865 0.072311 Fe\n0.146181 0.103311 0.322615 Fe\n0.142720 0.104369 0.822375 Fe\n0.957116 0.985250 0.686662 P\n0.956015 0.981011 0.190096 P\n0.878753 0.285219 0.387842 P\n0.879915 0.293221 0.884148 P\n0.767735 0.626899 0.267899 P\n0.768096 0.630611 0.771755 P\n0.724965 0.880080 0.522359 P\n0.732063 0.871122 0.021495 P\n0.632032 0.204697 0.633380 P\n0.620194 0.206590 0.134713 P\n0.536447 0.528798 0.436256 P\n0.543580 0.518116 0.939428 P\n0.456015 0.018989 0.809904 P\n0.457116 0.014750 0.313338 P\n0.378753 0.714781 0.612158 P\n0.379915 0.706779 0.115852 P\n0.268096 0.369389 0.228245 P\n0.267735 0.373101 0.732101 P\n0.224965 0.119920 0.477641 P\n0.232063 0.128878 0.978505 P\n0.132032 0.795303 0.366620 P\n0.120194 0.793410 0.865287 P\n0.036447 0.471202 0.563744 P\n0.043580 0.481884 0.060572 P\n0.996197 0.329654 0.574939 O\n0.996414 0.340125 0.074326 O\n0.978578 0.201075 0.351086 O\n0.981266 0.205126 0.850651 O\n0.978247 0.059722 0.621587 O\n0.976652 0.057310 0.124865 O\n0.949233 0.543010 0.512973 O\n0.957038 0.548825 0.009080 O\n0.921382 0.432026 0.384844 O\n0.921876 0.437898 0.882815 O\n0.910713 0.606434 0.748673 O\n0.911632 0.601242 0.248089 O\n0.854061 0.243365 0.458931 O\n0.853117 0.247540 0.955415 O\n0.813017 0.985721 0.709775 O\n0.811081 0.982545 0.211168 O\n0.804182 0.006793 0.511164 O\n0.808489 0.001233 0.010647 O\n0.794079 0.773727 0.478934 O\n0.799417 0.767776 0.978693 O\n0.764903 0.671410 0.340734 O\n0.764774 0.671793 0.844244 O\n0.758114 0.228726 0.594737 O\n0.750262 0.226645 0.096295 O\n0.746131 0.270966 0.350098 O\n0.749219 0.271953 0.846266 O\n0.730847 0.830541 0.593894 O\n0.733467 0.830195 0.094125 O\n0.699982 0.732271 0.728007 O\n0.700682 0.727615 0.224373 O\n0.694106 0.495267 0.260243 O\n0.693193 0.499578 0.760593 O\n0.680418 0.518057 0.459887 O\n0.688403 0.516531 0.960649 O\n0.651903 0.253891 0.704632 O\n0.648025 0.251391 0.206099 O\n0.583928 0.902105 0.498311 O\n0.590071 0.897588 0.997819 O\n0.582440 0.062701 0.632527 O\n0.576910 0.062008 0.133750 O\n0.545404 0.948774 0.261620 O\n0.542718 0.951991 0.758610 O\n0.518131 0.450826 0.371663 O\n0.523680 0.441115 0.874371 O\n0.524125 0.292214 0.600763 O\n0.517862 0.293985 0.101558 O\n0.503222 0.158622 0.324983 O\n0.502990 0.161020 0.823062 O\n0.496197 0.670346 0.425061 O\n0.496414 0.659875 0.925674 O\n0.478578 0.798925 0.648914 O\n0.481266 0.794874 0.149349 O\n0.476652 0.942690 0.875135 O\n0.478247 0.940278 0.378413 O\n0.449233 0.456990 0.487027 O\n0.457038 0.451175 0.990920 O\n0.421382 0.567974 0.615156 O\n0.421876 0.562102 0.117185 O\n0.410713 0.393566 0.251327 O\n0.411632 0.398758 0.751911 O\n0.354061 0.756635 0.541069 O\n0.353117 0.752460 0.044585 O\n0.313017 0.014279 0.290225 O\n0.311081 0.017455 0.788832 O\n0.304182 0.993207 0.488836 O\n0.308489 0.998767 0.989353 O\n0.294079 0.226273 0.521066 O\n0.299417 0.232224 0.021307 O\n0.264903 0.328590 0.659266 O\n0.264774 0.328207 0.155756 O\n0.258114 0.771274 0.405263 O\n0.250262 0.773355 0.903705 O\n0.246131 0.729034 0.649902 O\n0.249219 0.728047 0.153734 O\n0.230847 0.169459 0.406106 O\n0.233467 0.169805 0.905875 O\n0.199982 0.267729 0.271993 O\n0.200682 0.272385 0.775627 O\n0.194106 0.504733 0.739757 O\n0.193193 0.500422 0.239407 O\n0.180418 0.481943 0.540113 O\n0.188403 0.483469 0.039351 O\n0.151903 0.746109 0.295368 O\n0.148025 0.748609 0.793901 O\n0.083928 0.097895 0.501689 O\n0.090071 0.102412 0.002181 O\n0.082440 0.937299 0.367473 O\n0.076910 0.937992 0.866250 O\n0.045404 0.051226 0.738380 O\n0.042718 0.048009 0.241390 O\n0.018131 0.549174 0.628337 O\n0.023680 0.558885 0.125629 O\n0.024125 0.707786 0.399237 O\n0.017862 0.706015 0.898442 O\n0.003222 0.841378 0.675017 O\n0.002990 0.838980 0.176938 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Zr",
"density": 3.170982036066477,
"density_atomic": 0.07111727755644814,
"volume": 2137.3146613964877,
"volume_molar": 8.467901144303545,
"formula_full": "K16 Zr8 Fe8 P24 O96",
"formula_reduced": "K2ZrFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1187.97255019,
"energy_per_atom": -7.815608882828947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1103.97255019,
"band_gap": 2.2784,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.995855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.424000Z",
"spacegroup": 4
},
{
"id": "mp-1197937",
"created_at": "2022-09-04T14:39:09.535488Z",
"structure_string": "H96 Rh8 N48 O60\n1.0\n15.228045 0.000000 0.000000\n0.000000 12.269180 0.000000\n0.000000 0.000000 10.542898\nH Rh N O\n96 8 48 60\ndirect\n0.533912 0.872205 0.827125 H\n0.466088 0.127795 0.327125 H\n0.966088 0.372205 0.327125 H\n0.033912 0.627795 0.827125 H\n0.495146 0.838226 0.687469 H\n0.504854 0.161774 0.187469 H\n0.004854 0.338226 0.187469 H\n0.995146 0.661774 0.687469 H\n0.467358 0.766437 0.811384 H\n0.532642 0.233563 0.311384 H\n0.032642 0.266437 0.311384 H\n0.967358 0.733563 0.811384 H\n0.669329 0.855734 0.909783 H\n0.330671 0.144266 0.409783 H\n0.830671 0.355734 0.409783 H\n0.169329 0.644266 0.909783 H\n0.747159 0.763835 0.911757 H\n0.252841 0.236165 0.411757 H\n0.752841 0.263835 0.411757 H\n0.247159 0.736165 0.911757 H\n0.745116 0.853957 0.793642 H\n0.254884 0.146043 0.293642 H\n0.754884 0.353957 0.293642 H\n0.245116 0.646043 0.793642 H\n0.639498 0.632866 0.981457 H\n0.360502 0.367134 0.481457 H\n0.860502 0.132866 0.481457 H\n0.139498 0.867134 0.981457 H\n0.532256 0.642376 0.950818 H\n0.467744 0.357624 0.450818 H\n0.967744 0.142376 0.450818 H\n0.032256 0.857624 0.950818 H\n0.590348 0.535414 0.902633 H\n0.409652 0.464586 0.402633 H\n0.909652 0.035414 0.402633 H\n0.090348 0.964586 0.902633 H\n0.726478 0.529724 0.689279 H\n0.273522 0.470276 0.189279 H\n0.773522 0.029724 0.189279 H\n0.226478 0.970276 0.689279 H\n0.787102 0.645433 0.692632 H\n0.212898 0.354567 0.192632 H\n0.712898 0.145433 0.192632 H\n0.287102 0.854567 0.692632 H\n0.762621 0.582023 0.826763 H\n0.237379 0.417977 0.326763 H\n0.737379 0.082023 0.326763 H\n0.262621 0.917977 0.826763 H\n0.531118 0.866342 0.330910 H\n0.468882 0.133658 0.830910 H\n0.968882 0.366342 0.830910 H\n0.031118 0.633658 0.330910 H\n0.463312 0.767479 0.376056 H\n0.536688 0.232521 0.876056 H\n0.036688 0.267479 0.876056 H\n0.963312 0.732521 0.376056 H\n0.497991 0.858900 0.478598 H\n0.502009 0.141100 0.978598 H\n0.002009 0.358900 0.978598 H\n0.997991 0.641100 0.478598 H\n0.669019 0.894889 0.329545 H\n0.330981 0.105111 0.829545 H\n0.830981 0.394889 0.829545 H\n0.169019 0.605111 0.329545 H\n0.761395 0.835296 0.375597 H\n0.238605 0.164704 0.875597 H\n0.738605 0.335296 0.875597 H\n0.261395 0.664704 0.375597 H\n0.713922 0.800621 0.238737 H\n0.286078 0.199379 0.738737 H\n0.786078 0.300621 0.738737 H\n0.213922 0.699379 0.238737 H\n0.530874 0.656111 0.222538 H\n0.469126 0.343889 0.722538 H\n0.969126 0.156111 0.722538 H\n0.030874 0.843889 0.222538 H\n0.636358 0.625253 0.195124 H\n0.363642 0.374747 0.695124 H\n0.863642 0.125253 0.695124 H\n0.136358 0.874747 0.195124 H\n0.574668 0.544940 0.282518 H\n0.425332 0.455060 0.782518 H\n0.925332 0.044940 0.782518 H\n0.074668 0.955060 0.282518 H\n0.723510 0.530057 0.463904 H\n0.276490 0.469943 0.963904 H\n0.776490 0.030057 0.963904 H\n0.223510 0.969943 0.463904 H\n0.762439 0.594060 0.335660 H\n0.237561 0.405940 0.835660 H\n0.737561 0.094060 0.835660 H\n0.262439 0.905940 0.335660 H\n0.788197 0.639352 0.478437 H\n0.211803 0.360648 0.978437 H\n0.711803 0.139352 0.978437 H\n0.288197 0.860648 0.478437 H\n0.627336 0.701519 0.744763 Rh\n0.372664 0.298481 0.244763 Rh\n0.872664 0.201519 0.244763 Rh\n0.127336 0.798481 0.744763 Rh\n0.626510 0.707388 0.430141 Rh\n0.373490 0.292612 0.930141 Rh\n0.873490 0.207388 0.930141 Rh\n0.126510 0.792612 0.430141 Rh\n0.519065 0.806500 0.770256 N\n0.480935 0.193500 0.270256 N\n0.980935 0.306500 0.270256 N\n0.019065 0.693500 0.770256 N\n0.706447 0.806486 0.851887 N\n0.293553 0.193514 0.351887 N\n0.793553 0.306486 0.351887 N\n0.206447 0.693514 0.851887 N\n0.591955 0.618584 0.913900 N\n0.408045 0.381416 0.413900 N\n0.908045 0.118584 0.413900 N\n0.091955 0.881416 0.913900 N\n0.738455 0.601569 0.737884 N\n0.261545 0.398431 0.237884 N\n0.761545 0.101569 0.237884 N\n0.238455 0.898431 0.737884 N\n0.517370 0.811748 0.403195 N\n0.482630 0.188252 0.903195 N\n0.982630 0.311748 0.903195 N\n0.017370 0.688252 0.403195 N\n0.701783 0.821964 0.331116 N\n0.298217 0.178036 0.831116 N\n0.798217 0.321964 0.831116 N\n0.201783 0.678036 0.331116 N\n0.587447 0.625095 0.262458 N\n0.412553 0.374905 0.762458 N\n0.912553 0.125095 0.762458 N\n0.087447 0.874905 0.262458 N\n0.737731 0.605900 0.426394 N\n0.262269 0.394100 0.926394 N\n0.762269 0.105900 0.926394 N\n0.237731 0.894100 0.426394 N\n0.926048 0.427910 0.590592 N\n0.073952 0.572090 0.090592 N\n0.573952 0.927910 0.090592 N\n0.426048 0.072090 0.590592 N\n0.630365 0.364123 0.593518 N\n0.369635 0.635877 0.093518 N\n0.869635 0.864123 0.093518 N\n0.130365 0.135877 0.593518 N\n0.644961 0.343732 0.081897 N\n0.355039 0.656268 0.581897 N\n0.855039 0.843732 0.581897 N\n0.144961 0.156268 0.081897 N\n0.804109 0.576228 0.085891 N\n0.195891 0.423772 0.585891 N\n0.695891 0.076228 0.585891 N\n0.304109 0.923772 0.085891 N\n0.552563 0.596655 0.649823 O\n0.447437 0.403345 0.149823 O\n0.947437 0.096655 0.149823 O\n0.052563 0.903345 0.649823 O\n0.554191 0.596704 0.521091 O\n0.445809 0.403296 0.021091 O\n0.945809 0.096704 0.021091 O\n0.054191 0.903296 0.521091 O\n0.663273 0.775320 0.588748 O\n0.336727 0.224680 0.088748 O\n0.836727 0.275320 0.088748 O\n0.163273 0.724680 0.588748 O\n0.918834 0.325414 0.588220 O\n0.081166 0.674586 0.088220 O\n0.581166 0.825414 0.088220 O\n0.418834 0.174586 0.588220 O\n0.934515 0.477889 0.695795 O\n0.065485 0.522111 0.195795 O\n0.565485 0.977889 0.195795 O\n0.434515 0.022111 0.695795 O\n0.923314 0.481937 0.487268 O\n0.076686 0.518063 0.987268 O\n0.576686 0.981937 0.987268 O\n0.423314 0.018063 0.487268 O\n0.599611 0.352082 0.703401 O\n0.400389 0.647918 0.203401 O\n0.900389 0.852082 0.203401 O\n0.099611 0.147918 0.703401 O\n0.590808 0.329292 0.496559 O\n0.409192 0.670708 0.996559 O\n0.909192 0.829292 0.996559 O\n0.090808 0.170708 0.496559 O\n0.704689 0.412765 0.580168 O\n0.295311 0.587235 0.080168 O\n0.795311 0.912765 0.080168 O\n0.204689 0.087235 0.580168 O\n0.636872 0.241760 0.106101 O\n0.363128 0.758240 0.606101 O\n0.863128 0.741760 0.606101 O\n0.136872 0.258240 0.106101 O\n0.638393 0.374919 0.967576 O\n0.361607 0.625081 0.467576 O\n0.861607 0.874919 0.467576 O\n0.138393 0.125081 0.967576 O\n0.658593 0.410689 0.169838 O\n0.341407 0.589311 0.669838 O\n0.841407 0.910689 0.669838 O\n0.158593 0.089311 0.169838 O\n0.834058 0.544659 0.190746 O\n0.165942 0.455341 0.690746 O\n0.665942 0.044659 0.690746 O\n0.334058 0.955341 0.190746 O\n0.831867 0.537888 0.982387 O\n0.168133 0.462112 0.482387 O\n0.668133 0.037888 0.482387 O\n0.331867 0.962112 0.982387 O\n0.743816 0.650454 0.083925 O\n0.256184 0.349546 0.583925 O\n0.756184 0.150454 0.583925 O\n0.243816 0.849546 0.083925 O\n",
"nsites": 212,
"nelements": 4,
"elements": [
"H",
"Rh",
"N",
"O"
],
"chemical_system": "H-N-O-Rh",
"density": 2.1515910797845863,
"density_atomic": 0.10762574397130815,
"volume": 1969.7889387553676,
"volume_molar": 5.595446347488605,
"formula_full": "H96 Rh8 N48 O60",
"formula_reduced": "H24Rh2(N4O5)3",
"formula_anonymous": "A2B12C15D24",
"energy": -1187.6233809100002,
"energy_per_atom": -5.601997079764152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.96338091,
"band_gap": 0.7143999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.2884786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.516000Z",
"spacegroup": 33
},
{
"id": "mp-1247806",
"created_at": "2022-09-04T14:42:26.262776Z",
"structure_string": "V16 H96 C16 N16 O48\n1.0\n12.261198 0.000000 0.000000\n0.000000 19.133005 0.000000\n0.000000 0.000000 8.661525\nV H C N O\n16 96 16 16 48\ndirect\n0.782267 0.053217 0.004924 V\n0.217733 0.946783 0.504924 V\n0.717733 0.553217 0.504924 V\n0.282267 0.446783 0.004924 V\n0.739480 0.226145 0.903694 V\n0.260520 0.773855 0.403694 V\n0.760520 0.726145 0.403694 V\n0.239480 0.273855 0.903694 V\n0.779094 0.226253 0.500109 V\n0.220906 0.773747 0.000109 V\n0.720906 0.726253 0.000109 V\n0.279094 0.273747 0.500109 V\n0.752245 0.055450 0.417082 V\n0.247755 0.944550 0.917082 V\n0.747755 0.555450 0.917082 V\n0.252245 0.444550 0.417082 V\n0.657730 0.957400 0.793215 H\n0.342270 0.042600 0.293215 H\n0.842270 0.457400 0.293215 H\n0.157730 0.542600 0.793215 H\n0.708507 0.923895 0.629177 H\n0.291493 0.076105 0.129177 H\n0.791493 0.423895 0.129177 H\n0.208507 0.576105 0.629177 H\n0.671165 0.868858 0.773995 H\n0.328835 0.131142 0.273995 H\n0.828835 0.368858 0.273995 H\n0.171165 0.631142 0.773995 H\n0.526705 0.467522 0.594521 H\n0.473295 0.532478 0.094521 H\n0.973295 0.967522 0.094521 H\n0.026705 0.032478 0.594521 H\n0.452167 0.459472 0.762846 H\n0.547833 0.540528 0.262846 H\n0.047833 0.959472 0.262846 H\n0.952167 0.040528 0.762846 H\n0.425245 0.409271 0.606505 H\n0.574755 0.590729 0.106505 H\n0.074755 0.909271 0.106505 H\n0.925245 0.090729 0.606505 H\n0.421330 0.297172 0.114761 H\n0.578670 0.702828 0.614761 H\n0.078670 0.797172 0.614761 H\n0.921330 0.202828 0.114761 H\n0.486724 0.256410 0.257175 H\n0.513276 0.743590 0.757175 H\n0.013276 0.756410 0.757175 H\n0.986724 0.243590 0.257175 H\n0.543270 0.261787 0.075258 H\n0.456730 0.738213 0.575258 H\n0.956730 0.761787 0.575258 H\n0.043270 0.238213 0.075258 H\n0.541860 0.815688 0.073779 H\n0.458140 0.184312 0.573779 H\n0.958140 0.315688 0.573779 H\n0.041860 0.684312 0.073779 H\n0.463668 0.822115 0.237441 H\n0.536332 0.177885 0.737441 H\n0.036332 0.322115 0.737441 H\n0.963668 0.677885 0.237441 H\n0.444494 0.877733 0.083625 H\n0.555506 0.122267 0.583625 H\n0.055506 0.377733 0.583625 H\n0.944494 0.622267 0.083625 H\n0.517910 0.955976 0.590638 H\n0.482090 0.044024 0.090638 H\n0.982090 0.455976 0.090638 H\n0.017910 0.544024 0.590638 H\n0.536294 0.863553 0.572761 H\n0.463706 0.136447 0.072761 H\n0.963706 0.363553 0.072761 H\n0.036294 0.636447 0.572761 H\n0.482341 0.900073 0.748294 H\n0.517659 0.099927 0.248294 H\n0.017659 0.400073 0.248294 H\n0.982341 0.599927 0.748294 H\n0.628141 0.403722 0.794964 H\n0.371859 0.596278 0.294964 H\n0.871859 0.903722 0.294964 H\n0.128141 0.096278 0.794964 H\n0.599755 0.350792 0.627748 H\n0.400245 0.649208 0.127748 H\n0.900245 0.850792 0.127748 H\n0.099755 0.149208 0.627748 H\n0.519508 0.341229 0.798691 H\n0.480492 0.658771 0.298691 H\n0.980492 0.841229 0.298691 H\n0.019508 0.158771 0.798691 H\n0.497539 0.381171 0.291651 H\n0.502461 0.618829 0.791651 H\n0.002461 0.881171 0.791651 H\n0.997539 0.118829 0.291651 H\n0.561649 0.387902 0.105059 H\n0.438351 0.612098 0.605059 H\n0.938351 0.887902 0.605059 H\n0.061649 0.112098 0.105059 H\n0.628859 0.342492 0.259697 H\n0.371141 0.657508 0.759697 H\n0.871141 0.842492 0.759697 H\n0.128859 0.157508 0.259697 H\n0.647062 0.871763 0.273109 H\n0.352938 0.128237 0.773109 H\n0.852938 0.371763 0.773109 H\n0.147062 0.628237 0.273109 H\n0.616096 0.931204 0.118687 H\n0.383904 0.068796 0.618687 H\n0.883904 0.431204 0.618687 H\n0.116096 0.568796 0.118687 H\n0.539466 0.934872 0.294745 H\n0.460534 0.065128 0.794745 H\n0.960534 0.434872 0.794745 H\n0.039466 0.565128 0.294745 H\n0.539149 0.907998 0.652197 C\n0.460851 0.092002 0.152197 C\n0.960851 0.407998 0.152197 C\n0.039149 0.592002 0.652197 C\n0.564307 0.378402 0.726614 C\n0.435693 0.621598 0.226614 C\n0.935693 0.878402 0.226614 C\n0.064307 0.121598 0.726614 C\n0.550211 0.355105 0.207351 C\n0.449789 0.644895 0.707351 C\n0.949789 0.855105 0.707351 C\n0.050211 0.144895 0.207351 C\n0.582101 0.900454 0.213870 C\n0.417899 0.099546 0.713870 C\n0.917899 0.400454 0.713870 C\n0.082101 0.599546 0.213870 C\n0.651670 0.914513 0.715515 N\n0.348330 0.085487 0.215515 N\n0.848330 0.414513 0.215515 N\n0.151670 0.585487 0.715515 N\n0.487190 0.432480 0.669948 N\n0.512810 0.567520 0.169948 N\n0.012810 0.932480 0.169948 N\n0.987190 0.067520 0.669948 N\n0.497510 0.288194 0.161504 N\n0.502490 0.711806 0.661504 N\n0.002490 0.788194 0.661504 N\n0.997510 0.211806 0.161504 N\n0.502423 0.849804 0.149389 N\n0.497577 0.150196 0.649389 N\n0.997577 0.349804 0.649389 N\n0.002423 0.650196 0.149389 N\n0.671788 0.023222 0.912426 O\n0.328212 0.976778 0.412426 O\n0.828212 0.523222 0.412426 O\n0.171788 0.476778 0.912426 O\n0.786521 0.289492 0.015348 O\n0.213479 0.710508 0.515348 O\n0.713479 0.789492 0.515348 O\n0.286521 0.210508 0.015348 O\n0.805827 0.145579 0.967369 O\n0.194173 0.854421 0.467369 O\n0.694173 0.645579 0.467369 O\n0.305827 0.354421 0.967369 O\n0.761743 0.043994 0.208966 O\n0.238257 0.956006 0.708966 O\n0.738257 0.543994 0.708966 O\n0.261743 0.456006 0.208966 O\n0.895437 0.009190 0.947626 O\n0.104563 0.990810 0.447626 O\n0.604563 0.509190 0.447626 O\n0.395437 0.490810 0.947626 O\n0.601107 0.221476 0.916929 O\n0.398893 0.778524 0.416929 O\n0.898893 0.721476 0.416929 O\n0.101107 0.278524 0.916929 O\n0.784583 0.240868 0.706785 O\n0.215417 0.759132 0.206785 O\n0.715417 0.740868 0.206785 O\n0.284583 0.259132 0.706785 O\n0.864513 0.284570 0.414474 O\n0.135487 0.715430 0.914474 O\n0.635487 0.784570 0.914474 O\n0.364513 0.215430 0.414474 O\n0.652641 0.236742 0.436774 O\n0.347359 0.763258 0.936774 O\n0.847359 0.736742 0.936774 O\n0.152641 0.263258 0.436774 O\n0.827558 0.135545 0.469333 O\n0.172442 0.864455 0.969333 O\n0.672442 0.635545 0.969333 O\n0.327558 0.364455 0.469333 O\n0.812809 0.987708 0.503467 O\n0.187191 0.012292 0.003467 O\n0.687191 0.487708 0.003467 O\n0.312809 0.512292 0.503467 O\n0.622878 0.061361 0.477983 O\n0.377122 0.938639 0.977983 O\n0.877122 0.561361 0.977983 O\n0.122878 0.438639 0.477983 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-V",
"density": 1.7129537445435332,
"density_atomic": 0.0944910717145817,
"volume": 2031.9380076453392,
"volume_molar": 6.37323786335114,
"formula_full": "V16 H96 C16 N16 O48",
"formula_reduced": "VH6CNO3",
"formula_anonymous": "ABCD3E6",
"energy": -1187.61600665,
"energy_per_atom": -6.1855000346354165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.66400665,
"band_gap": 2.9104,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1919509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.386000Z",
"spacegroup": 33
}
]
}