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_uncorrected&page=142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=140",
"results": [
{
"id": "mp-1244926",
"created_at": "2022-09-04T14:43:51.866078Z",
"structure_string": "Ti50 O50\n1.0\n10.426171 0.054754 0.060601\n0.052744 10.749175 -0.184076\n0.060512 -0.169462 10.675397\nTi O\n50 50\ndirect\n0.251604 0.487087 0.009280 Ti\n0.577974 0.693740 0.133813 Ti\n0.670320 0.070264 0.265039 Ti\n0.643899 0.110382 0.588656 Ti\n0.438718 0.180711 0.136048 Ti\n0.621230 0.108675 0.911618 Ti\n0.569399 0.810135 0.917249 Ti\n0.168895 0.246622 0.120771 Ti\n0.010530 0.645964 0.428414 Ti\n0.085211 0.880788 0.114947 Ti\n0.146833 0.271603 0.835779 Ti\n0.773023 0.558854 0.364397 Ti\n0.300136 0.744448 0.320724 Ti\n0.117272 0.127997 0.551419 Ti\n0.361125 0.264349 0.438879 Ti\n0.929814 0.459820 0.643141 Ti\n0.426434 0.565409 0.487565 Ti\n0.567836 0.871520 0.674112 Ti\n0.328246 0.726125 0.032909 Ti\n0.969369 0.446001 0.920523 Ti\n0.386241 0.300131 0.901994 Ti\n0.796525 0.565895 0.074988 Ti\n0.575245 0.800213 0.398841 Ti\n0.856613 0.800845 0.634412 Ti\n0.802124 0.644305 0.838927 Ti\n0.049486 0.605872 0.132909 Ti\n0.375187 0.128942 0.733655 Ti\n0.936295 0.352221 0.158697 Ti\n0.079850 0.884876 0.413891 Ti\n0.468323 0.914134 0.154802 Ti\n0.086807 0.945812 0.742848 Ti\n0.640514 0.347330 0.299166 Ti\n0.882519 0.247473 0.432201 Ti\n0.864411 0.130524 0.701206 Ti\n0.434544 0.601439 0.780422 Ti\n0.262616 0.029838 0.265423 Ti\n0.669547 0.630895 0.608257 Ti\n0.439888 0.002911 0.467357 Ti\n0.285254 0.792590 0.594373 Ti\n0.213027 0.439915 0.623699 Ti\n0.644665 0.379893 0.570089 Ti\n0.881199 0.965794 0.918764 Ti\n0.083079 0.660191 0.848194 Ti\n0.735181 0.374245 0.854110 Ti\n0.951283 0.074807 0.239328 Ti\n0.837618 0.821359 0.233756 Ti\n0.828320 0.972249 0.458478 Ti\n0.537618 0.463145 0.034546 Ti\n0.264947 0.032646 0.981378 Ti\n0.323368 0.432902 0.230955 Ti\n0.495447 0.351588 0.180297 O\n0.458738 0.174462 0.565998 O\n0.151336 0.772609 0.727987 O\n0.138534 0.435421 0.165456 O\n0.088537 0.966547 0.926509 O\n0.504259 0.394009 0.424638 O\n0.547140 0.045521 0.749359 O\n0.296565 0.567875 0.356520 O\n0.320320 0.323249 0.737284 O\n0.809706 0.134305 0.880174 O\n0.914808 0.803098 0.819526 O\n0.130581 0.066274 0.132613 O\n0.087526 0.735935 0.282829 O\n0.271712 0.614672 0.879474 O\n0.690832 0.236885 0.440198 O\n0.176704 0.117885 0.732220 O\n0.585043 0.063419 0.098439 O\n0.963695 0.256574 0.603458 O\n0.273013 0.089845 0.435909 O\n0.989051 0.066525 0.426076 O\n0.071516 0.512177 0.530838 O\n0.631738 0.993920 0.429567 O\n0.091927 0.451129 0.773290 O\n0.164520 0.938974 0.570257 O\n0.582185 0.298296 0.943826 O\n0.503712 0.644476 0.954736 O\n0.798060 0.178867 0.199518 O\n0.040983 0.289750 0.991524 O\n0.304837 0.604405 0.626455 O\n0.422993 0.121690 0.941273 O\n0.605668 0.625720 0.432958 O\n0.727713 0.716505 0.002358 O\n0.280208 0.857058 0.174361 O\n0.200139 0.292300 0.520759 O\n0.696020 0.935937 0.909019 O\n0.753225 0.498239 0.715430 O\n0.812983 0.382481 0.023326 O\n0.755199 0.963965 0.642387 O\n0.399358 0.890472 0.972264 O\n0.114675 0.731634 0.018070 O\n0.393686 0.569786 0.125994 O\n0.854385 0.629044 0.534619 O\n0.024637 0.242535 0.281201 O\n0.699593 0.261442 0.697902 O\n0.649054 0.858498 0.223978 O\n0.525674 0.507586 0.647751 O\n0.829878 0.389845 0.312670 O\n0.655200 0.519980 0.198913 O\n0.298652 0.245425 0.263654 O\n0.899701 0.943618 0.102872 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.433549138365065,
"density_atomic": 0.08361033966792523,
"volume": 1196.0243242303463,
"volume_molar": 7.202626832899024,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -900.45900806,
"energy_per_atom": -9.0045900806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.10900806,
"band_gap": 0.0068999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.0028785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.018000Z",
"spacegroup": 1
},
{
"id": "mp-560692",
"created_at": "2022-09-04T14:41:51.497076Z",
"structure_string": "K16 Nb24 O68\n1.0\n6.604068 0.000000 0.000000\n0.000000 7.938952 0.000000\n0.000000 0.000000 33.703336\nK Nb O\n16 24 68\ndirect\n0.846768 0.755459 0.717567 K\n0.348469 0.754348 0.781124 K\n0.219442 0.259534 0.980665 K\n0.669338 0.256182 0.916861 K\n0.780558 0.759534 0.019335 K\n0.169338 0.756182 0.583139 K\n0.719442 0.759534 0.519335 K\n0.346768 0.255459 0.782433 K\n0.330662 0.756182 0.083139 K\n0.653232 0.755459 0.217567 K\n0.153232 0.255459 0.282433 K\n0.151531 0.754348 0.281124 K\n0.651531 0.254348 0.218876 K\n0.280558 0.259534 0.480665 K\n0.848469 0.254348 0.718876 K\n0.830662 0.256182 0.416861 K\n0.138879 0.257952 0.094488 Nb\n0.182362 0.760366 0.451345 Nb\n0.735976 0.514312 0.625958 Nb\n0.264024 0.014312 0.374042 Nb\n0.705177 0.504002 0.325998 Nb\n0.817638 0.260366 0.548655 Nb\n0.235976 0.014312 0.874042 Nb\n0.764024 0.514312 0.125958 Nb\n0.682362 0.260366 0.048655 Nb\n0.205177 0.004002 0.174002 Nb\n0.738430 0.001152 0.625310 Nb\n0.761570 0.001152 0.125310 Nb\n0.361121 0.257952 0.594488 Nb\n0.794823 0.504002 0.825998 Nb\n0.317638 0.760366 0.951345 Nb\n0.292544 0.508705 0.674414 Nb\n0.861121 0.757952 0.905512 Nb\n0.238430 0.501152 0.874690 Nb\n0.294823 0.004002 0.674002 Nb\n0.792544 0.008705 0.825586 Nb\n0.707456 0.008705 0.325586 Nb\n0.638879 0.757952 0.405512 Nb\n0.261570 0.501152 0.374690 Nb\n0.207456 0.508705 0.174414 Nb\n0.875331 0.262481 0.496514 O\n0.690844 0.021123 0.067698 O\n0.587888 0.995845 0.391635 O\n0.494213 0.009673 0.850731 O\n0.784004 0.757998 0.119649 O\n0.591783 0.008214 0.678677 O\n0.505787 0.509673 0.149269 O\n0.308281 0.997828 0.931907 O\n0.287645 0.482120 0.225316 O\n0.215996 0.257998 0.880351 O\n0.909984 0.507231 0.179181 O\n0.214973 0.257521 0.157043 O\n0.773251 0.256740 0.831030 O\n0.005787 0.009673 0.350731 O\n0.890490 0.759637 0.429800 O\n0.726749 0.256740 0.331030 O\n0.908217 0.008214 0.178677 O\n0.697392 0.258315 0.619523 O\n0.714973 0.757521 0.342957 O\n0.190844 0.521123 0.432302 O\n0.590016 0.507231 0.679181 O\n0.712355 0.982120 0.774684 O\n0.496931 0.505326 0.851630 O\n0.286334 0.031783 0.224804 O\n0.912112 0.995845 0.891635 O\n0.912532 0.519944 0.892005 O\n0.514657 0.259006 0.545079 O\n0.273251 0.756740 0.668970 O\n0.412112 0.495845 0.608365 O\n0.284004 0.257998 0.380351 O\n0.787645 0.982120 0.274684 O\n0.715996 0.757998 0.619649 O\n0.996931 0.005326 0.648370 O\n0.109510 0.259637 0.570200 O\n0.808281 0.497828 0.568093 O\n0.785027 0.757521 0.842957 O\n0.985343 0.259006 0.045079 O\n0.802608 0.258315 0.119523 O\n0.375331 0.762481 0.003486 O\n0.587468 0.519944 0.392005 O\n0.213666 0.031783 0.724804 O\n0.809156 0.021123 0.567698 O\n0.090016 0.007231 0.820819 O\n0.087468 0.019944 0.107995 O\n0.014657 0.759006 0.954921 O\n0.087888 0.495845 0.108365 O\n0.624669 0.262481 0.996514 O\n0.408217 0.508214 0.321323 O\n0.197392 0.758315 0.880477 O\n0.309156 0.521123 0.932302 O\n0.390490 0.259637 0.070200 O\n0.786334 0.531783 0.275196 O\n0.212355 0.482120 0.725316 O\n0.302608 0.758315 0.380477 O\n0.285027 0.257521 0.657043 O\n0.124669 0.762481 0.503486 O\n0.503069 0.005326 0.148370 O\n0.691719 0.497828 0.068093 O\n0.003069 0.505326 0.351630 O\n0.485343 0.759006 0.454921 O\n0.412532 0.019944 0.607995 O\n0.191719 0.997828 0.431907 O\n0.609510 0.759637 0.929800 O\n0.409984 0.007231 0.320819 O\n0.713666 0.531783 0.775196 O\n0.091783 0.508214 0.821323 O\n0.226749 0.756740 0.168970 O\n0.994213 0.509673 0.649269 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"K",
"Nb",
"O"
],
"chemical_system": "K-Nb-O",
"density": 3.7056097024720356,
"density_atomic": 0.06111898775564512,
"volume": 1767.044971879869,
"volume_molar": 9.853142175843345,
"formula_full": "K16 Nb24 O68",
"formula_reduced": "K4Nb6O17",
"formula_anonymous": "A4B6C17",
"energy": -912.67225299,
"energy_per_atom": -8.450669009166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.9562529899999,
"band_gap": 2.6689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.632000Z",
"spacegroup": 33
},
{
"id": "mp-1197506",
"created_at": "2022-09-04T14:41:56.996824Z",
"structure_string": "K8 B40 O64\n1.0\n7.526982 0.000000 0.000000\n0.000000 11.833858 0.000000\n0.000000 0.000000 14.917110\nK B O\n8 40 64\ndirect\n0.572448 0.294083 0.379306 K\n0.072448 0.205917 0.620694 K\n0.427552 0.794083 0.120694 K\n0.927552 0.705917 0.879306 K\n0.427552 0.705917 0.620694 K\n0.927552 0.794083 0.379306 K\n0.572448 0.205917 0.879306 K\n0.072448 0.294083 0.120694 K\n0.055310 0.276895 0.374514 B\n0.555310 0.223105 0.625486 B\n0.944690 0.776895 0.125486 B\n0.444690 0.723105 0.874514 B\n0.944690 0.723105 0.625486 B\n0.444690 0.776895 0.374514 B\n0.055310 0.223105 0.874514 B\n0.555310 0.276895 0.125486 B\n0.915258 0.091832 0.418197 B\n0.415258 0.408168 0.581803 B\n0.084742 0.591832 0.081803 B\n0.584742 0.908168 0.918197 B\n0.084742 0.908168 0.581803 B\n0.584742 0.591832 0.418197 B\n0.915258 0.408168 0.918197 B\n0.415258 0.091832 0.081803 B\n0.976492 0.478140 0.347039 B\n0.476492 0.021860 0.652961 B\n0.023508 0.978140 0.152961 B\n0.523508 0.521860 0.847039 B\n0.023508 0.521860 0.652961 B\n0.523508 0.978140 0.347039 B\n0.976492 0.021860 0.847039 B\n0.476492 0.478140 0.152961 B\n0.199420 0.435941 0.456411 B\n0.699420 0.064059 0.543589 B\n0.800580 0.935941 0.043589 B\n0.300580 0.564059 0.956411 B\n0.800580 0.564059 0.543589 B\n0.300580 0.935941 0.456411 B\n0.199420 0.064059 0.956411 B\n0.699420 0.435941 0.043589 B\n0.087035 0.103208 0.284461 B\n0.587035 0.396792 0.715539 B\n0.912965 0.603208 0.215539 B\n0.412965 0.896792 0.784461 B\n0.912965 0.896792 0.715539 B\n0.412965 0.603208 0.284461 B\n0.087035 0.396792 0.784461 B\n0.587035 0.103208 0.215539 B\n0.810478 0.025625 0.474892 O\n0.310478 0.474375 0.525108 O\n0.189522 0.525625 0.025108 O\n0.689522 0.974375 0.974892 O\n0.189522 0.974375 0.525108 O\n0.689522 0.525625 0.474892 O\n0.810478 0.474375 0.974892 O\n0.310478 0.025625 0.025108 O\n0.936107 0.204661 0.429424 O\n0.436107 0.295339 0.570576 O\n0.063893 0.704661 0.070576 O\n0.563893 0.795339 0.929424 O\n0.063893 0.795339 0.570576 O\n0.563893 0.704661 0.429424 O\n0.936107 0.295339 0.929424 O\n0.436107 0.204661 0.070576 O\n0.139202 0.210655 0.302351 O\n0.639202 0.289345 0.697649 O\n0.860798 0.710655 0.197649 O\n0.360798 0.789345 0.802351 O\n0.860798 0.789345 0.697649 O\n0.360798 0.710655 0.302351 O\n0.139202 0.289345 0.802351 O\n0.639202 0.210655 0.197649 O\n0.946719 0.367184 0.331504 O\n0.446719 0.132816 0.668496 O\n0.053281 0.867184 0.168496 O\n0.553281 0.632816 0.831504 O\n0.053281 0.632816 0.668496 O\n0.553281 0.867184 0.331504 O\n0.946719 0.132816 0.831504 O\n0.446719 0.367184 0.168496 O\n0.192005 0.324950 0.433937 O\n0.692005 0.175050 0.566063 O\n0.807995 0.824950 0.066063 O\n0.307995 0.675050 0.933937 O\n0.807995 0.675050 0.566063 O\n0.307995 0.824950 0.433937 O\n0.192005 0.175050 0.933937 O\n0.692005 0.324950 0.066063 O\n0.614006 0.062865 0.300861 O\n0.114006 0.437135 0.699139 O\n0.385994 0.562865 0.199139 O\n0.885994 0.937135 0.800861 O\n0.385994 0.937135 0.699139 O\n0.885994 0.562865 0.300861 O\n0.614006 0.437135 0.800861 O\n0.114006 0.062865 0.199139 O\n0.997570 0.035312 0.347007 O\n0.497570 0.464688 0.652993 O\n0.002430 0.535312 0.152993 O\n0.502430 0.964688 0.847007 O\n0.002430 0.964688 0.652993 O\n0.502430 0.535312 0.347007 O\n0.997570 0.464688 0.847007 O\n0.497570 0.035312 0.152993 O\n0.402426 0.016297 0.411400 O\n0.902426 0.483703 0.588600 O\n0.597574 0.516297 0.088600 O\n0.097574 0.983703 0.911400 O\n0.597574 0.983703 0.588600 O\n0.097574 0.516297 0.411400 O\n0.402426 0.483703 0.911400 O\n0.902426 0.016297 0.088600 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"K",
"B",
"O"
],
"chemical_system": "B-K-O",
"density": 2.21101230234441,
"density_atomic": 0.08429194968980366,
"volume": 1328.7152618033228,
"volume_molar": 7.144384229053447,
"formula_full": "K8 B40 O64",
"formula_reduced": "KB5O8",
"formula_anonymous": "AB5C8",
"energy": -909.72018059,
"energy_per_atom": -8.122501612410714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.75218059,
"band_gap": 6.014900000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.996000Z",
"spacegroup": 61
},
{
"id": "mp-1214452",
"created_at": "2022-09-04T14:45:25.975673Z",
"structure_string": "Ca2 Si36 O76\n1.0\n-6.591553 -11.416904 0.000000\n-6.591553 11.416904 0.000000\n-0.000000 0.000000 -15.158970\nCa Si O\n2 36 76\ndirect\n0.000000 0.000000 0.750000 Ca\n0.000000 0.000000 0.250000 Ca\n0.574413 0.667538 0.750000 Si\n0.425587 0.332462 0.250000 Si\n0.093125 0.425587 0.750000 Si\n0.906875 0.332462 0.250000 Si\n0.906875 0.574413 0.250000 Si\n0.093125 0.667538 0.750000 Si\n0.332462 0.906875 0.750000 Si\n0.667538 0.574413 0.250000 Si\n0.667538 0.093125 0.250000 Si\n0.332462 0.425587 0.750000 Si\n0.425587 0.093125 0.250000 Si\n0.574413 0.906875 0.750000 Si\n0.999709 0.236061 0.896142 Si\n0.000291 0.763939 0.103858 Si\n0.236352 0.000291 0.896142 Si\n0.000291 0.763939 0.396142 Si\n0.763648 0.763939 0.103858 Si\n0.763648 0.999709 0.103858 Si\n0.999709 0.236061 0.603858 Si\n0.236352 0.236061 0.896142 Si\n0.763939 0.763648 0.896142 Si\n0.763648 0.999709 0.396142 Si\n0.236061 0.999709 0.103858 Si\n0.236061 0.236352 0.103858 Si\n0.236352 0.000291 0.603858 Si\n0.763939 0.000291 0.896142 Si\n0.236352 0.236061 0.603858 Si\n0.763648 0.763939 0.396142 Si\n0.236061 0.236352 0.396142 Si\n0.763939 0.000291 0.603858 Si\n0.763939 0.763648 0.603858 Si\n0.236061 0.999709 0.396142 Si\n0.000291 0.236352 0.103858 Si\n0.999709 0.763648 0.896142 Si\n0.999709 0.763648 0.603858 Si\n0.000291 0.236352 0.396142 Si\n0.735503 0.735503 -0.000000 O\n0.264497 0.264497 -0.000000 O\n1.000000 0.264497 -0.000000 O\n0.264497 0.264497 0.500000 O\n0.000000 0.735503 -0.000000 O\n0.735503 0.735503 0.500000 O\n0.264497 1.000000 -0.000000 O\n0.000000 0.735503 0.500000 O\n0.735503 0.000000 -0.000000 O\n1.000000 0.264497 0.500000 O\n0.735503 0.000000 0.500000 O\n0.264497 1.000000 0.500000 O\n0.904353 0.095647 0.374968 O\n0.095647 0.904353 0.625032 O\n0.191295 0.095647 0.374968 O\n0.095647 0.904353 0.874968 O\n0.808705 0.904353 0.625032 O\n0.904353 0.095647 0.125032 O\n0.904353 0.808705 0.374968 O\n0.808705 0.904353 0.874968 O\n0.095647 0.191295 0.625032 O\n0.191295 0.095647 0.125032 O\n0.095647 0.191295 0.874968 O\n0.904353 0.808705 0.125032 O\n0.650743 0.678898 0.837910 O\n0.349257 0.321102 0.162090 O\n0.028155 0.349257 0.837910 O\n0.349257 0.321102 0.337910 O\n0.971845 0.321102 0.162090 O\n0.971845 0.650743 0.162090 O\n0.650743 0.678898 0.662090 O\n0.028155 0.678898 0.837910 O\n0.321102 0.971845 0.837910 O\n0.971845 0.650743 0.337910 O\n0.678898 0.650743 0.162090 O\n0.678898 0.028155 0.162090 O\n0.028155 0.349257 0.662090 O\n0.321102 0.349257 0.837910 O\n0.028155 0.678898 0.662090 O\n0.971845 0.321102 0.337910 O\n0.678898 0.028155 0.337910 O\n0.321102 0.349257 0.662090 O\n0.321102 0.971845 0.662090 O\n0.678898 0.650743 0.337910 O\n0.349257 0.028155 0.162090 O\n0.650743 0.971845 0.837910 O\n0.650743 0.971845 0.662090 O\n0.349257 0.028155 0.337910 O\n0.457676 0.542324 0.750000 O\n0.542324 0.457676 0.250000 O\n0.084648 0.542324 0.750000 O\n0.915352 0.457676 0.250000 O\n0.457676 0.915352 0.750000 O\n0.542324 0.084648 0.250000 O\n0.229606 0.770394 0.750000 O\n0.770394 0.229606 0.250000 O\n0.540788 0.770394 0.750000 O\n0.459212 0.229606 0.250000 O\n0.229606 0.459212 0.750000 O\n0.770394 0.540788 0.250000 O\n0.666667 0.333333 0.930957 O\n0.333333 0.666667 0.069043 O\n0.333333 0.666667 0.430957 O\n0.666667 0.333333 0.569043 O\n0.876035 0.123965 0.864675 O\n0.123965 0.876035 0.135325 O\n0.247930 0.123965 0.864675 O\n0.123965 0.876035 0.364675 O\n0.752070 0.876035 0.135325 O\n0.876035 0.123965 0.635325 O\n0.876035 0.752070 0.864675 O\n0.752070 0.876035 0.364675 O\n0.123965 0.247930 0.135325 O\n0.247930 0.123965 0.635325 O\n0.123965 0.247930 0.364675 O\n0.876035 0.752070 0.635325 O\n",
"nsites": 114,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 1.6791765868787916,
"density_atomic": 0.04996536502374721,
"volume": 2281.5804496938795,
"volume_molar": 12.052630371333898,
"formula_full": "Ca2 Si36 O76",
"formula_reduced": "Ca(Si9O19)2",
"formula_anonymous": "AB18C38",
"energy": -917.51384917,
"energy_per_atom": -8.048367097982457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.30184917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0160624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.730000Z",
"spacegroup": 194
},
{
"id": "mp-1229169",
"created_at": "2022-09-04T14:44:01.579809Z",
"structure_string": "Ca2 Al4 Si32 O76\n1.0\n6.679377 -11.736484 0.000000\n6.679377 11.736484 0.000000\n0.000000 0.000000 14.753672\nCa Al Si O\n2 4 32 76\ndirect\n0.014082 0.985918 0.250000 Ca\n0.985918 0.014082 0.750000 Ca\n0.100706 0.434242 0.750000 Al\n0.565758 0.899294 0.750000 Al\n0.899294 0.565758 0.250000 Al\n0.434242 0.100706 0.250000 Al\n0.002615 0.224185 0.389145 Si\n0.767286 0.766420 0.391372 Si\n0.229975 0.002438 0.392501 Si\n0.997562 0.770025 0.392501 Si\n0.775815 0.997385 0.389145 Si\n0.233580 0.232714 0.391372 Si\n0.997385 0.775815 0.610855 Si\n0.232714 0.233580 0.608628 Si\n0.770025 0.997562 0.607499 Si\n0.002438 0.229975 0.607499 Si\n0.224185 0.002615 0.610855 Si\n0.766420 0.767286 0.608628 Si\n0.997385 0.775815 0.889145 Si\n0.232714 0.233580 0.891372 Si\n0.770025 0.997562 0.892501 Si\n0.002438 0.229975 0.892501 Si\n0.224185 0.002615 0.889145 Si\n0.766420 0.767286 0.891372 Si\n0.002615 0.224185 0.110855 Si\n0.767286 0.766420 0.108628 Si\n0.229975 0.002438 0.107499 Si\n0.997562 0.770025 0.107499 Si\n0.775815 0.997385 0.110855 Si\n0.233580 0.232714 0.108628 Si\n0.570322 0.664066 0.750000 Si\n0.328328 0.908888 0.750000 Si\n0.091112 0.671672 0.750000 Si\n0.335934 0.429678 0.750000 Si\n0.429678 0.335934 0.250000 Si\n0.671672 0.091112 0.250000 Si\n0.908888 0.328328 0.250000 Si\n0.664066 0.570322 0.250000 Si\n0.334303 0.665697 0.429949 O\n0.665697 0.334303 0.570051 O\n0.665697 0.334303 0.929949 O\n0.334303 0.665697 0.070051 O\n0.998028 0.235013 0.497643 O\n0.748954 0.748954 0.500000 O\n0.235013 0.998028 0.502357 O\n0.001972 0.764987 0.502357 O\n0.764987 0.001972 0.497643 O\n0.251046 0.251046 0.500000 O\n0.001972 0.764987 0.997643 O\n0.251046 0.251046 0.000000 O\n0.764987 0.001972 0.002357 O\n0.998028 0.235013 0.002357 O\n0.235013 0.998028 0.997643 O\n0.748954 0.748954 0.000000 O\n0.095365 0.185485 0.864351 O\n0.814515 0.904635 0.864351 O\n0.086497 0.913503 0.858843 O\n0.904635 0.814515 0.135649 O\n0.185485 0.095365 0.135649 O\n0.913503 0.086497 0.141157 O\n0.904635 0.814515 0.364351 O\n0.185485 0.095365 0.364351 O\n0.913503 0.086497 0.358843 O\n0.095365 0.185485 0.635649 O\n0.814515 0.904635 0.635649 O\n0.086497 0.913503 0.641157 O\n0.469099 0.530901 0.750000 O\n0.450038 0.920174 0.750000 O\n0.079826 0.549962 0.750000 O\n0.530901 0.469099 0.250000 O\n0.549962 0.079826 0.250000 O\n0.920174 0.450038 0.250000 O\n0.033688 0.347119 0.846088 O\n0.649642 0.678747 0.840354 O\n0.310676 0.972109 0.839552 O\n0.027891 0.689324 0.839552 O\n0.652881 0.966312 0.846088 O\n0.321253 0.350358 0.840354 O\n0.966312 0.652881 0.153912 O\n0.350358 0.321253 0.159646 O\n0.689324 0.027891 0.160448 O\n0.972109 0.310676 0.160448 O\n0.347119 0.033688 0.153912 O\n0.678747 0.649642 0.159646 O\n0.966312 0.652881 0.346088 O\n0.350358 0.321253 0.340354 O\n0.689324 0.027891 0.339552 O\n0.972109 0.310676 0.339552 O\n0.347119 0.033688 0.346088 O\n0.678747 0.649642 0.340354 O\n0.033688 0.347119 0.653912 O\n0.649642 0.678747 0.659646 O\n0.310676 0.972109 0.660448 O\n0.027891 0.689324 0.660448 O\n0.652881 0.966312 0.653912 O\n0.321253 0.350358 0.659646 O\n0.245401 0.471453 0.750000 O\n0.528547 0.754599 0.750000 O\n0.224403 0.775597 0.750000 O\n0.754599 0.528547 0.250000 O\n0.471453 0.245401 0.250000 O\n0.775597 0.224403 0.250000 O\n0.128501 0.249281 0.143429 O\n0.750719 0.871499 0.143429 O\n0.117164 0.882836 0.144797 O\n0.871499 0.750719 0.856571 O\n0.249281 0.128501 0.856571 O\n0.882836 0.117164 0.855203 O\n0.871499 0.750719 0.643429 O\n0.249281 0.128501 0.643429 O\n0.882836 0.117164 0.644797 O\n0.128501 0.249281 0.356571 O\n0.750719 0.871499 0.356571 O\n0.117164 0.882836 0.355203 O\n",
"nsites": 114,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 1.6530883093216744,
"density_atomic": 0.04928341158976008,
"volume": 2313.151551863883,
"volume_molar": 12.219407232049775,
"formula_full": "Ca2 Al4 Si32 O76",
"formula_reduced": "CaAl2(Si8O19)2",
"formula_anonymous": "AB2C16D38",
"energy": -917.49668024,
"energy_per_atom": -8.048216493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.28468024,
"band_gap": 0.6122000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1961199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.918000Z",
"spacegroup": 63
},
{
"id": "mp-561814",
"created_at": "2022-09-04T14:44:29.011977Z",
"structure_string": "Rb8 B40 O64\n1.0\n7.829082 0.000000 0.000000\n0.000000 12.074291 0.000000\n0.000000 0.000000 14.995794\nRb B O\n8 40 64\ndirect\n0.432564 0.708038 0.121117 Rb\n0.067436 0.291962 0.621117 Rb\n0.432564 0.791962 0.621117 Rb\n0.067436 0.208038 0.121117 Rb\n0.932564 0.791962 0.878883 Rb\n0.567436 0.208038 0.378883 Rb\n0.932564 0.708038 0.378883 Rb\n0.567436 0.291962 0.878883 Rb\n0.692940 0.427027 0.545115 B\n0.014949 0.971344 0.656506 B\n0.514949 0.528656 0.343494 B\n0.807060 0.572973 0.045115 B\n0.014949 0.528656 0.156506 B\n0.902222 0.403698 0.419668 B\n0.452132 0.727422 0.373941 B\n0.985051 0.471344 0.843494 B\n0.597778 0.903698 0.419668 B\n0.485051 0.471344 0.656506 B\n0.597778 0.596302 0.919668 B\n0.047868 0.227422 0.373941 B\n0.952132 0.727422 0.126059 B\n0.069743 0.098888 0.787046 B\n0.192940 0.072973 0.454885 B\n0.569743 0.098888 0.712954 B\n0.807060 0.927027 0.545115 B\n0.569743 0.401112 0.212954 B\n0.985051 0.028656 0.343494 B\n0.402222 0.403698 0.080332 B\n0.930257 0.901112 0.212954 B\n0.485051 0.028656 0.156506 B\n0.547868 0.227422 0.126059 B\n0.692940 0.072973 0.045115 B\n0.192940 0.427027 0.954885 B\n0.547868 0.272578 0.626059 B\n0.930257 0.598888 0.712954 B\n0.430257 0.598888 0.787046 B\n0.069743 0.401112 0.287046 B\n0.952132 0.772578 0.626059 B\n0.047868 0.272578 0.873941 B\n0.307060 0.572973 0.454885 B\n0.902222 0.096302 0.919668 B\n0.097778 0.596302 0.580332 B\n0.430257 0.901112 0.287046 B\n0.307060 0.927027 0.954885 B\n0.097778 0.903698 0.080332 B\n0.514949 0.971344 0.843494 B\n0.402222 0.096302 0.580332 B\n0.452132 0.772578 0.873941 B\n0.680047 0.318000 0.566058 O\n0.319953 0.682000 0.433942 O\n0.022813 0.962688 0.150234 O\n0.903048 0.944918 0.296377 O\n0.600717 0.507096 0.591571 O\n0.977187 0.462688 0.349766 O\n0.374089 0.796803 0.303991 O\n0.573045 0.793220 0.428978 O\n0.403048 0.944918 0.203623 O\n0.874089 0.703197 0.696009 O\n0.522813 0.962688 0.349766 O\n0.426955 0.293220 0.071022 O\n0.680047 0.182000 0.066058 O\n0.625911 0.203197 0.696009 O\n0.399283 0.007096 0.908429 O\n0.096952 0.055082 0.703623 O\n0.477187 0.037312 0.650234 O\n0.800602 0.035011 0.977674 O\n0.073045 0.706780 0.571022 O\n0.951487 0.363012 0.828627 O\n0.625911 0.296803 0.196009 O\n0.180047 0.318000 0.933942 O\n0.300603 0.035011 0.522326 O\n0.596952 0.055082 0.796377 O\n0.800602 0.464989 0.477674 O\n0.125911 0.203197 0.803991 O\n0.022813 0.537312 0.650234 O\n0.522813 0.537312 0.849766 O\n0.874089 0.796803 0.196009 O\n0.073045 0.793220 0.071022 O\n0.926955 0.293220 0.428978 O\n0.048513 0.863012 0.671373 O\n0.374089 0.703197 0.803991 O\n0.548513 0.863012 0.828627 O\n0.699398 0.964989 0.477674 O\n0.399283 0.492904 0.408429 O\n0.926955 0.206780 0.928978 O\n0.548513 0.636988 0.328627 O\n0.600717 0.992904 0.091571 O\n0.573045 0.706780 0.928978 O\n0.319953 0.818000 0.933942 O\n0.100717 0.992904 0.408429 O\n0.125911 0.296803 0.303991 O\n0.199398 0.964989 0.022326 O\n0.819953 0.818000 0.566058 O\n0.477187 0.462688 0.150234 O\n0.300603 0.464989 0.022326 O\n0.048513 0.636988 0.171373 O\n0.977187 0.037312 0.849766 O\n0.903048 0.555082 0.796377 O\n0.819953 0.682000 0.066058 O\n0.951487 0.136988 0.328627 O\n0.699398 0.535011 0.977674 O\n0.403048 0.555082 0.703623 O\n0.100717 0.507096 0.908429 O\n0.596952 0.444918 0.296377 O\n0.180047 0.182000 0.433942 O\n0.426955 0.206780 0.571022 O\n0.451487 0.136988 0.171373 O\n0.899283 0.492904 0.091571 O\n0.899283 0.007096 0.591571 O\n0.096952 0.444918 0.203623 O\n0.451487 0.363012 0.671373 O\n0.199398 0.535011 0.522326 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Rb",
"B",
"O"
],
"chemical_system": "B-O-Rb",
"density": 2.5069758323151703,
"density_atomic": 0.07900891113522236,
"volume": 1417.5616191990543,
"volume_molar": 7.622103220348415,
"formula_full": "Rb8 B40 O64",
"formula_reduced": "RbB5O8",
"formula_anonymous": "AB5C8",
"energy": -909.22537184,
"energy_per_atom": -8.118083677142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.25737184,
"band_gap": 5.9404,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.018756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.267000Z",
"spacegroup": 61
},
{
"id": "mp-653840",
"created_at": "2022-09-04T14:46:21.180097Z",
"structure_string": "K4 Cu28 Te4 S20 Cl4 O96\n1.0\n9.947125 0.000000 0.000000\n0.000000 9.947125 0.000000\n0.000000 0.000000 20.798781\nK Cu Te S Cl O\n4 28 4 20 4 96\ndirect\n0.500000 0.500000 0.750000 K\n0.500000 0.500000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.766265 0.476097 0.104914 Cu\n0.000000 0.500000 0.800792 Cu\n0.476097 0.233735 0.895086 Cu\n0.250000 0.750000 0.000000 Cu\n0.523903 0.766265 0.895086 Cu\n0.000000 0.500000 0.300792 Cu\n0.500000 0.000000 0.699208 Cu\n0.233735 0.523903 0.104914 Cu\n0.750000 0.250000 0.500000 Cu\n0.476097 0.766265 0.395086 Cu\n0.250000 0.250000 0.500000 Cu\n0.023903 0.266265 0.104914 Cu\n0.266265 0.023903 0.395086 Cu\n0.233735 0.476097 0.604914 Cu\n0.750000 0.750000 0.000000 Cu\n0.733735 0.976097 0.395086 Cu\n0.250000 0.750000 0.500000 Cu\n0.523903 0.233735 0.395086 Cu\n0.023903 0.733735 0.604914 Cu\n0.750000 0.250000 0.000000 Cu\n0.266265 0.976097 0.895086 Cu\n0.500000 0.000000 0.199208 Cu\n0.750000 0.750000 0.500000 Cu\n0.250000 0.250000 0.000000 Cu\n0.976097 0.733735 0.104914 Cu\n0.976097 0.266265 0.604914 Cu\n0.766265 0.523903 0.604914 Cu\n0.733735 0.023903 0.895086 Cu\n0.000000 0.500000 0.002423 Te\n0.000000 0.500000 0.502423 Te\n0.500000 0.000000 0.997577 Te\n0.500000 0.000000 0.497577 Te\n0.817251 0.256608 0.352736 S\n0.682749 0.243392 0.647264 S\n0.243392 0.317251 0.352736 S\n0.743392 0.817251 0.647264 S\n0.756608 0.317251 0.852736 S\n0.756608 0.682749 0.352736 S\n0.256608 0.817251 0.147264 S\n0.500000 0.500000 0.000000 S\n0.243392 0.682749 0.852736 S\n0.317251 0.756608 0.647264 S\n0.500000 0.500000 0.500000 S\n0.743392 0.182749 0.147264 S\n0.182749 0.256608 0.852736 S\n0.256608 0.182749 0.647264 S\n0.000000 0.000000 0.000000 S\n0.682749 0.756608 0.147264 S\n0.000000 0.000000 0.500000 S\n0.182749 0.743392 0.352736 S\n0.817251 0.743392 0.852736 S\n0.317251 0.243392 0.147264 S\n0.500000 0.000000 0.822565 Cl\n0.500000 0.000000 0.322565 Cl\n0.000000 0.500000 0.177435 Cl\n0.000000 0.500000 0.677435 Cl\n0.853170 0.295265 0.420561 O\n0.665110 0.608223 0.156186 O\n0.334890 0.391777 0.156186 O\n0.595103 0.421011 0.040436 O\n0.413188 0.820122 0.692335 O\n0.295265 0.146830 0.579439 O\n0.176838 0.203249 0.162133 O\n0.586812 0.820122 0.192335 O\n0.676838 0.296751 0.337867 O\n0.353170 0.204735 0.079439 O\n0.165110 0.891777 0.343814 O\n0.095103 0.921011 0.959564 O\n0.834890 0.891777 0.843814 O\n0.704735 0.146830 0.079439 O\n0.176838 0.796751 0.662133 O\n0.179878 0.586812 0.807665 O\n0.704735 0.853170 0.579439 O\n0.823162 0.796751 0.162133 O\n0.859106 0.614943 0.049409 O\n0.904897 0.078989 0.959564 O\n0.359106 0.114943 0.950591 O\n0.296751 0.676838 0.162133 O\n0.140894 0.614943 0.549409 O\n0.646830 0.204735 0.579439 O\n0.614943 0.140894 0.950591 O\n0.086812 0.679878 0.307665 O\n0.404897 0.421011 0.540436 O\n0.891777 0.165110 0.156186 O\n0.320122 0.086812 0.692335 O\n0.165110 0.108223 0.843814 O\n0.391777 0.665110 0.843814 O\n0.703249 0.676838 0.662133 O\n0.795265 0.353170 0.920561 O\n0.078989 0.904897 0.540436 O\n0.334890 0.608223 0.656186 O\n0.204735 0.646830 0.920561 O\n0.820122 0.413188 0.807665 O\n0.086812 0.320122 0.807665 O\n0.796751 0.823162 0.337867 O\n0.108223 0.834890 0.156186 O\n0.820122 0.586812 0.307665 O\n0.204735 0.353170 0.420561 O\n0.885057 0.359106 0.049409 O\n0.323162 0.296751 0.837867 O\n0.796751 0.176838 0.837867 O\n0.114943 0.640894 0.049409 O\n0.679878 0.086812 0.192335 O\n0.586812 0.179878 0.692335 O\n0.295265 0.853170 0.079439 O\n0.614943 0.859106 0.450591 O\n0.795265 0.646830 0.420561 O\n0.404897 0.578989 0.040436 O\n0.359106 0.885057 0.450591 O\n0.646830 0.795265 0.079439 O\n0.108223 0.165110 0.656186 O\n0.385057 0.140894 0.450591 O\n0.679878 0.913188 0.692335 O\n0.146830 0.704735 0.420561 O\n0.179878 0.413188 0.307665 O\n0.146830 0.295265 0.920561 O\n0.608223 0.334890 0.843814 O\n0.859106 0.385057 0.549409 O\n0.114943 0.359106 0.549409 O\n0.385057 0.859106 0.950591 O\n0.640894 0.114943 0.450591 O\n0.608223 0.665110 0.343814 O\n0.140894 0.385057 0.049409 O\n0.203249 0.823162 0.837867 O\n0.904897 0.921011 0.459564 O\n0.203249 0.176838 0.337867 O\n0.323162 0.703249 0.337867 O\n0.391777 0.334890 0.343814 O\n0.578989 0.595103 0.959564 O\n0.595103 0.578989 0.540436 O\n0.834890 0.108223 0.343814 O\n0.421011 0.404897 0.959564 O\n0.823162 0.203249 0.662133 O\n0.640894 0.885057 0.950591 O\n0.913188 0.679878 0.807665 O\n0.891777 0.834890 0.656186 O\n0.578989 0.404897 0.459564 O\n0.353170 0.795265 0.579439 O\n0.421011 0.595103 0.459564 O\n0.913188 0.320122 0.307665 O\n0.676838 0.703249 0.837867 O\n0.703249 0.323162 0.162133 O\n0.921011 0.904897 0.040436 O\n0.921011 0.095103 0.540436 O\n0.413188 0.179878 0.192335 O\n0.296751 0.323162 0.662133 O\n0.853170 0.704735 0.920561 O\n0.665110 0.391777 0.656186 O\n0.320122 0.913188 0.192335 O\n0.885057 0.640894 0.549409 O\n0.095103 0.078989 0.459564 O\n0.078989 0.095103 0.040436 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"K",
"Cu",
"Te",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-K-O-S-Te",
"density": 3.844955591225368,
"density_atomic": 0.07580390266149743,
"volume": 2057.9415376094616,
"volume_molar": 7.944367702137828,
"formula_full": "K4 Cu28 Te4 S20 Cl4 O96",
"formula_reduced": "KCu7TeS5ClO24",
"formula_anonymous": "ABCD5E7F24",
"energy": -933.64331503,
"energy_per_atom": -5.984893045064103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.23531503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2314048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.343000Z",
"spacegroup": 130
},
{
"id": "mp-1173803",
"created_at": "2022-09-04T14:41:36.565993Z",
"structure_string": "Na9 Ca3 Fe12 Si24 O72\n1.0\n7.589544 0.000000 0.000000\n-2.061316 9.171427 0.000000\n-1.337433 -4.225952 19.456772\nNa Ca Fe Si O\n9 3 12 24 72\ndirect\n0.778527 0.476538 0.566857 Na\n0.772926 0.471565 0.898940 Na\n0.723594 0.022986 0.100772 Na\n0.725781 0.027326 0.433105 Na\n0.724737 0.027700 0.766925 Na\n0.273012 0.971563 0.233150 Na\n0.225520 0.528053 0.100015 Na\n0.222584 0.524077 0.433998 Na\n0.224262 0.523679 0.767097 Na\n0.781084 0.480103 0.233043 Ca\n0.270577 0.969599 0.565377 Ca\n0.280961 0.979093 0.900116 Ca\n0.925684 0.831557 0.300397 Fe\n0.920079 0.821832 0.634941 Fe\n0.921222 0.821371 0.968178 Fe\n0.421971 0.322291 0.301185 Fe\n0.426714 0.329936 0.633627 Fe\n0.426490 0.331765 0.966332 Fe\n0.572676 0.671810 0.033704 Fe\n0.575281 0.678443 0.366985 Fe\n0.577161 0.677542 0.699652 Fe\n0.075463 0.177613 0.033833 Fe\n0.072566 0.171407 0.366662 Fe\n0.073166 0.174546 0.700871 Fe\n0.965955 0.768051 0.126584 Si\n0.964312 0.766644 0.457983 Si\n0.963825 0.765661 0.793343 Si\n0.807842 0.429470 0.065534 Si\n0.807685 0.426168 0.400011 Si\n0.807410 0.426259 0.732808 Si\n0.464413 0.265774 0.125864 Si\n0.692810 0.074791 0.267758 Si\n0.465562 0.267499 0.460203 Si\n0.695886 0.073306 0.600082 Si\n0.466119 0.268196 0.792398 Si\n0.307712 0.925948 0.066673 Si\n0.697168 0.070971 0.933737 Si\n0.532635 0.733119 0.207288 Si\n0.308151 0.929714 0.398636 Si\n0.532666 0.728719 0.540046 Si\n0.307384 0.929078 0.732465 Si\n0.533490 0.729087 0.872918 Si\n0.197069 0.571350 0.267141 Si\n0.193906 0.572904 0.600847 Si\n0.193105 0.574645 0.934314 Si\n0.033620 0.229582 0.206566 Si\n0.033343 0.233800 0.539703 Si\n0.032846 0.232991 0.873894 Si\n0.954089 0.852305 0.202504 O\n0.835955 0.799901 0.063732 O\n0.965669 0.854706 0.535432 O\n0.830708 0.800808 0.398531 O\n0.922602 0.583247 0.122319 O\n0.965720 0.847778 0.873061 O\n0.828806 0.803459 0.736079 O\n0.959629 0.345116 0.035816 O\n0.922676 0.583653 0.452526 O\n0.675954 0.480502 0.012299 O\n0.960256 0.345130 0.369202 O\n0.923850 0.582833 0.786462 O\n0.669179 0.469321 0.343261 O\n0.683074 0.326896 0.113457 O\n0.960522 0.344951 0.702032 O\n0.815744 0.181442 0.221037 O\n0.666706 0.470973 0.678225 O\n0.464752 0.348366 0.205633 O\n0.681429 0.324263 0.446398 O\n0.331389 0.302009 0.067083 O\n0.817082 0.176564 0.553211 O\n0.830969 0.037814 0.324142 O\n0.454438 0.349156 0.538307 O\n0.682947 0.319872 0.777620 O\n0.538446 0.156481 0.297588 O\n0.336227 0.301571 0.398371 O\n0.422919 0.083339 0.119926 O\n0.815689 0.175097 0.886319 O\n0.832883 0.033617 0.656504 O\n0.453960 0.353285 0.868255 O\n0.577895 0.916835 0.214944 O\n0.534835 0.151424 0.627337 O\n0.336270 0.298852 0.729107 O\n0.461096 0.846071 0.035571 O\n0.421919 0.083757 0.456184 O\n0.169391 0.970535 0.010363 O\n0.837630 0.026307 0.988455 O\n0.575220 0.914462 0.547657 O\n0.538391 0.142980 0.963341 O\n0.654060 0.686745 0.266820 O\n0.461045 0.847007 0.368715 O\n0.420875 0.083533 0.788775 O\n0.545221 0.652022 0.128993 O\n0.176393 0.981780 0.345790 O\n0.182417 0.822214 0.111873 O\n0.577973 0.913085 0.879593 O\n0.652762 0.689799 0.601565 O\n0.459645 0.846476 0.702114 O\n0.315362 0.675604 0.219820 O\n0.542013 0.649669 0.461398 O\n0.179248 0.980170 0.677098 O\n0.184246 0.824246 0.444938 O\n0.663653 0.697253 0.934736 O\n0.313421 0.680402 0.553618 O\n0.541076 0.648125 0.794662 O\n0.337780 0.526214 0.321696 O\n0.181878 0.828501 0.780376 O\n0.038367 0.642870 0.296822 O\n0.315493 0.681424 0.887542 O\n0.336379 0.527626 0.654829 O\n0.077853 0.413280 0.213087 O\n0.043856 0.651728 0.633429 O\n0.331451 0.537359 0.990700 O\n0.079293 0.416137 0.546804 O\n0.038964 0.656065 0.964102 O\n0.164230 0.197817 0.268358 O\n0.042688 0.148618 0.128399 O\n0.077868 0.416535 0.881463 O\n0.165235 0.195473 0.600136 O\n0.045035 0.151388 0.462067 O\n0.154869 0.187048 0.933461 O\n0.045479 0.151978 0.795375 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Na-O-Si",
"density": 3.4616353097274586,
"density_atomic": 0.08860492443871992,
"volume": 1354.3265316251495,
"volume_molar": 6.796620840374369,
"formula_full": "Na9 Ca3 Fe12 Si24 O72",
"formula_reduced": "Na3CaFe4(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -941.67864692,
"energy_per_atom": -7.847322057666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.14264692,
"band_gap": 1.4038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.0465433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.004000Z",
"spacegroup": 1
},
{
"id": "mp-1245324",
"created_at": "2022-09-04T14:42:22.611268Z",
"structure_string": "Ti50 O50\n1.0\n10.387426 -0.004438 0.024798\n-0.001514 10.600087 -0.223730\n0.017998 -0.221963 11.082078\nTi O\n50 50\ndirect\n0.613918 0.315525 0.178085 Ti\n0.465704 0.954830 0.360017 Ti\n0.703759 0.102724 0.306879 Ti\n0.052588 0.901960 0.068608 Ti\n0.312270 0.868328 0.138938 Ti\n0.431376 0.375487 0.014461 Ti\n0.826498 0.625123 0.096949 Ti\n0.066991 0.174172 0.176726 Ti\n0.104595 0.929705 0.326753 Ti\n0.277378 0.170242 0.750572 Ti\n0.963230 0.948589 0.793239 Ti\n0.379503 0.879809 0.867752 Ti\n0.187562 0.927695 0.658697 Ti\n0.938163 0.867499 0.540686 Ti\n0.273756 0.382112 0.232772 Ti\n0.095553 0.337705 0.659170 Ti\n0.618202 0.751857 0.419084 Ti\n0.740654 0.845699 0.964545 Ti\n0.158133 0.636499 0.652032 Ti\n0.272145 0.496572 0.837588 Ti\n0.757745 0.521094 0.316496 Ti\n0.541409 0.714613 0.191026 Ti\n0.755424 0.107433 0.815183 Ti\n0.030921 0.465123 0.358283 Ti\n0.125680 0.729852 0.871012 Ti\n0.626175 0.384008 0.810895 Ti\n0.914789 0.443034 0.821243 Ti\n0.295961 0.165517 0.040220 Ti\n0.655271 0.857699 0.717058 Ti\n0.448948 0.262139 0.511022 Ti\n0.561468 0.046463 0.101993 Ti\n0.506240 0.487328 0.367835 Ti\n0.576908 0.651593 0.863749 Ti\n0.869228 0.707677 0.777583 Ti\n0.099663 0.412848 0.030266 Ti\n0.196639 0.149884 0.494338 Ti\n0.871926 0.546982 0.555789 Ti\n0.803647 0.349828 0.003404 Ti\n0.335078 0.703454 0.366064 Ti\n0.166312 0.642260 0.147954 Ti\n0.699520 0.324992 0.483797 Ti\n0.859264 0.847808 0.221881 Ti\n0.404405 0.752102 0.631987 Ti\n0.828588 0.103988 0.076022 Ti\n0.439105 0.014494 0.626502 Ti\n0.727231 0.042765 0.537882 Ti\n0.054008 0.191141 0.902907 Ti\n0.527143 0.519167 0.609966 Ti\n0.250494 0.461359 0.500395 Ti\n0.921804 0.199046 0.415769 Ti\n0.470821 0.648320 0.481283 O\n0.097670 0.319945 0.471966 O\n0.658620 0.936023 0.390107 O\n0.682891 0.525238 0.491326 O\n0.082030 0.109922 0.345384 O\n0.074143 0.368344 0.203806 O\n0.501392 0.893762 0.187301 O\n0.990808 0.719853 0.138910 O\n0.255937 0.201304 0.207344 O\n0.126226 0.072399 0.028061 O\n0.737245 0.700923 0.262360 O\n0.679551 0.046432 0.963647 O\n0.876581 0.170911 0.239887 O\n0.459269 0.500522 0.884903 O\n0.861268 0.386112 0.407573 O\n0.391291 0.998860 0.017279 O\n0.829500 0.724678 0.605781 O\n0.823978 0.199305 0.563577 O\n0.562475 0.844849 0.882089 O\n0.731588 0.969928 0.167564 O\n0.651660 0.686186 0.031959 O\n0.600581 0.158744 0.462373 O\n0.017426 0.600280 0.774347 O\n0.932717 0.496474 0.003208 O\n0.607935 0.047915 0.704250 O\n0.055695 0.565421 0.511098 O\n0.911276 0.066242 0.921596 O\n0.197946 0.560193 0.314309 O\n0.479277 0.209101 0.098076 O\n0.362517 0.255768 0.887595 O\n0.836508 0.977870 0.667755 O\n0.180436 0.586877 0.974324 O\n0.227314 0.839258 0.981512 O\n0.749715 0.449949 0.156034 O\n0.948978 0.814726 0.918637 O\n0.567645 0.341860 0.644163 O\n0.341341 0.555750 0.659591 O\n0.286483 0.295442 0.611676 O\n0.287867 0.887169 0.321293 O\n0.126782 0.051326 0.782134 O\n0.353161 0.687130 0.168058 O\n0.256623 0.782754 0.749326 O\n0.112879 0.372803 0.843222 O\n0.453415 0.432827 0.195716 O\n0.958830 0.823653 0.371542 O\n0.575458 0.690572 0.690419 O\n0.099217 0.980703 0.518358 O\n0.620847 0.348258 0.981326 O\n0.372818 0.083333 0.466821 O\n0.922329 0.405838 0.649377 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.347487057898251,
"density_atomic": 0.08198733300761964,
"volume": 1219.7006090039094,
"volume_molar": 7.345208752479266,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -899.4395134800002,
"energy_per_atom": -8.994395134800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.08951348,
"band_gap": 0.0007000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9953386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.476000Z",
"spacegroup": 1
},
{
"id": "mp-1213496",
"created_at": "2022-09-04T14:41:14.426348Z",
"structure_string": "K24 As24 O24 F120\n1.0\n0.000000 -0.000000 -9.720366\n0.000000 -11.697097 0.000000\n-29.513803 0.000000 0.000000\nK As O F\n24 24 24 120\ndirect\n0.770933 0.661644 0.833789 K\n0.229067 0.338356 0.166211 K\n0.270933 0.838356 0.666211 K\n0.729067 0.661644 0.166211 K\n0.729067 0.161644 0.333789 K\n0.270933 0.338356 0.833789 K\n0.229067 0.838356 0.333789 K\n0.770933 0.161644 0.666211 K\n0.750000 0.179582 0.000000 K\n0.250000 0.820418 0.000000 K\n0.250000 0.320418 0.500000 K\n0.750000 0.679582 0.500000 K\n0.749666 0.676582 0.667382 K\n0.250334 0.323418 0.332618 K\n0.249666 0.823418 0.832618 K\n0.750334 0.676582 0.332618 K\n0.750334 0.176582 0.167382 K\n0.249666 0.323418 0.667382 K\n0.250334 0.823418 0.167382 K\n0.749666 0.176582 0.832618 K\n0.750000 0.659626 0.000000 K\n0.250000 0.340374 0.000000 K\n0.250000 0.840374 0.500000 K\n0.750000 0.159626 0.500000 K\n0.579174 0.894093 0.757532 As\n0.420826 0.105907 0.242468 As\n0.079174 0.605907 0.742468 As\n0.920826 0.894093 0.242468 As\n0.920826 0.394093 0.257532 As\n0.079174 0.105907 0.757532 As\n0.420826 0.605907 0.257532 As\n0.579174 0.394093 0.742468 As\n0.891954 0.903915 0.583779 As\n0.108046 0.096085 0.416221 As\n0.391954 0.596085 0.916221 As\n0.608046 0.903915 0.416221 As\n0.608046 0.403915 0.083779 As\n0.391954 0.096085 0.583779 As\n0.108046 0.596085 0.083779 As\n0.891954 0.403915 0.916221 As\n0.928069 0.895805 0.919243 As\n0.071931 0.104195 0.080757 As\n0.428069 0.604195 0.580757 As\n0.571931 0.895805 0.080757 As\n0.571931 0.395805 0.419243 As\n0.428069 0.104195 0.919243 As\n0.071931 0.604195 0.419243 As\n0.928069 0.395805 0.580757 As\n0.762073 0.824721 0.918367 O\n0.237927 0.175279 0.081633 O\n0.262073 0.675279 0.581633 O\n0.737927 0.824721 0.081633 O\n0.737927 0.324721 0.418367 O\n0.262073 0.175279 0.918367 O\n0.237927 0.675279 0.418367 O\n0.762073 0.324721 0.581633 O\n0.749250 0.830995 0.755392 O\n0.250750 0.169005 0.244608 O\n0.249250 0.669005 0.744608 O\n0.750750 0.830995 0.244608 O\n0.750750 0.330995 0.255392 O\n0.249250 0.169005 0.755392 O\n0.250750 0.669005 0.255392 O\n0.749250 0.330995 0.744608 O\n0.896767 0.558109 0.920167 O\n0.103233 0.441891 0.079833 O\n0.396767 0.941891 0.579833 O\n0.603233 0.558109 0.079833 O\n0.603233 0.058109 0.420167 O\n0.396767 0.441891 0.920167 O\n0.103233 0.941891 0.420167 O\n0.896767 0.058109 0.579833 O\n0.879266 0.994143 0.876309 F\n0.120734 0.005857 0.123691 F\n0.379266 0.505857 0.623691 F\n0.620734 0.994143 0.123691 F\n0.620734 0.494143 0.376309 F\n0.379266 0.005857 0.876309 F\n0.120734 0.505857 0.376309 F\n0.879266 0.494143 0.623691 F\n0.727797 0.917384 0.556659 F\n0.272203 0.082616 0.443341 F\n0.227797 0.582616 0.943341 F\n0.772203 0.917384 0.443341 F\n0.772203 0.417384 0.056659 F\n0.227797 0.082616 0.556659 F\n0.272203 0.582616 0.056659 F\n0.727797 0.417384 0.943341 F\n0.978926 0.796257 0.962853 F\n0.021074 0.203743 0.037147 F\n0.478926 0.703743 0.537147 F\n0.521074 0.796257 0.037147 F\n0.521074 0.296257 0.462853 F\n0.478926 0.203743 0.962853 F\n0.021074 0.703743 0.462853 F\n0.978926 0.296257 0.537147 F\n0.623848 0.985219 0.803383 F\n0.376152 0.014781 0.196617 F\n0.123848 0.514781 0.696617 F\n0.876152 0.985219 0.196617 F\n0.876152 0.485219 0.303383 F\n0.123848 0.014781 0.803383 F\n0.376152 0.514781 0.303383 F\n0.623848 0.485219 0.696617 F\n0.556429 0.604454 0.890122 F\n0.443571 0.395546 0.109878 F\n0.056429 0.895546 0.609878 F\n0.943571 0.604454 0.109878 F\n0.943571 0.104454 0.390122 F\n0.056429 0.395546 0.890122 F\n0.443571 0.895546 0.390122 F\n0.556429 0.104454 0.609878 F\n0.622755 0.504622 0.781308 F\n0.377245 0.495378 0.218692 F\n0.122755 0.995378 0.718692 F\n0.877245 0.504622 0.218692 F\n0.877245 0.004622 0.281308 F\n0.122755 0.495378 0.781308 F\n0.377245 0.995378 0.281308 F\n0.622755 0.004622 0.718692 F\n0.598053 0.549878 0.579997 F\n0.401947 0.450122 0.420003 F\n0.098053 0.950122 0.920003 F\n0.901947 0.549878 0.420003 F\n0.901947 0.049878 0.079997 F\n0.098053 0.450122 0.579997 F\n0.401947 0.950122 0.079997 F\n0.598053 0.049878 0.920003 F\n0.531387 0.783240 0.796972 F\n0.468613 0.216760 0.203028 F\n0.031387 0.716760 0.703028 F\n0.968613 0.783240 0.203028 F\n0.968613 0.283240 0.296972 F\n0.031387 0.216760 0.796972 F\n0.468613 0.716760 0.296972 F\n0.531387 0.283240 0.703028 F\n0.983524 0.795358 0.876456 F\n0.016476 0.204642 0.123544 F\n0.483524 0.704642 0.623544 F\n0.516476 0.795358 0.123544 F\n0.516476 0.295358 0.376456 F\n0.483524 0.204642 0.876456 F\n0.016476 0.704642 0.376456 F\n0.983524 0.295358 0.623544 F\n0.868678 0.752513 0.586684 F\n0.131322 0.247487 0.413316 F\n0.368678 0.747487 0.913316 F\n0.631322 0.752513 0.413316 F\n0.631322 0.252513 0.086684 F\n0.368678 0.247487 0.586684 F\n0.131322 0.747487 0.086684 F\n0.868678 0.252513 0.913316 F\n0.811938 0.911359 0.638487 F\n0.188062 0.088641 0.361513 F\n0.311938 0.588641 0.861513 F\n0.688062 0.911359 0.361513 F\n0.688062 0.411359 0.138487 F\n0.311938 0.088641 0.638487 F\n0.188062 0.588641 0.138487 F\n0.811938 0.411359 0.861513 F\n0.531903 0.802077 0.711108 F\n0.468097 0.197923 0.288892 F\n0.031903 0.697923 0.788892 F\n0.968097 0.802077 0.288892 F\n0.968097 0.302077 0.211108 F\n0.031903 0.197923 0.711108 F\n0.468097 0.697923 0.211108 F\n0.531903 0.302077 0.788892 F\n0.971936 0.883275 0.529952 F\n0.028064 0.116725 0.470048 F\n0.471936 0.616725 0.970048 F\n0.528064 0.883275 0.470048 F\n0.528064 0.383275 0.029952 F\n0.471936 0.116725 0.529952 F\n0.028064 0.616725 0.029952 F\n0.971936 0.383275 0.970048 F\n0.875753 0.995100 0.961364 F\n0.124247 0.004900 0.038636 F\n0.375753 0.504900 0.538636 F\n0.624247 0.995100 0.038636 F\n0.624247 0.495100 0.461364 F\n0.375753 0.004900 0.961364 F\n0.124247 0.504900 0.461364 F\n0.875753 0.495100 0.538636 F\n0.906087 0.557543 0.740899 F\n0.093913 0.442457 0.259101 F\n0.406087 0.942457 0.759101 F\n0.593913 0.557543 0.259101 F\n0.593913 0.057543 0.240899 F\n0.406087 0.442457 0.740899 F\n0.093913 0.942457 0.240899 F\n0.906087 0.057543 0.759101 F\n",
"nsites": 192,
"nelements": 4,
"elements": [
"K",
"As",
"O",
"F"
],
"chemical_system": "As-F-K-O",
"density": 2.6722606445366113,
"density_atomic": 0.057215717113068575,
"volume": 3355.7212893193905,
"volume_molar": 10.525326018546904,
"formula_full": "K24 As24 O24 F120",
"formula_reduced": "KAsOF5",
"formula_anonymous": "ABCD5",
"energy": -936.98319764,
"energy_per_atom": -4.8801208210416664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.05519764,
"band_gap": 0.5423,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.017723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.650000Z",
"spacegroup": 60
},
{
"id": "mp-1247426",
"created_at": "2022-09-04T14:39:23.035564Z",
"structure_string": "Zn16 Si40 N64\n1.0\n10.717049 0.000000 0.000000\n0.000000 9.833000 0.000000\n0.000000 0.000000 13.487965\nZn Si N\n16 40 64\ndirect\n0.079213 0.133652 0.018887 Zn\n0.579213 0.366348 0.981113 Zn\n0.920787 0.633652 0.481113 Zn\n0.420787 0.866348 0.518887 Zn\n0.920787 0.866348 0.981113 Zn\n0.420787 0.633652 0.018887 Zn\n0.079213 0.366348 0.518887 Zn\n0.579213 0.133652 0.481113 Zn\n0.348620 0.093173 0.043258 Zn\n0.848620 0.406827 0.956742 Zn\n0.651380 0.593173 0.456742 Zn\n0.151380 0.906827 0.543258 Zn\n0.651380 0.906827 0.956742 Zn\n0.151380 0.593173 0.043258 Zn\n0.348620 0.406827 0.543258 Zn\n0.848620 0.093173 0.456742 Zn\n0.397915 0.236159 0.838624 Si\n0.897915 0.263841 0.161376 Si\n0.602085 0.736159 0.661376 Si\n0.102085 0.763841 0.338624 Si\n0.602085 0.763841 0.161376 Si\n0.102085 0.736159 0.838624 Si\n0.397915 0.263841 0.338624 Si\n0.897915 0.236159 0.661376 Si\n0.163141 0.239203 0.720919 Si\n0.663141 0.260797 0.279081 Si\n0.836859 0.739203 0.779081 Si\n0.336859 0.760797 0.220919 Si\n0.836859 0.760797 0.279081 Si\n0.336859 0.739203 0.720919 Si\n0.163141 0.260797 0.220919 Si\n0.663141 0.239203 0.779081 Si\n0.253857 0.979751 0.836884 Si\n0.753857 0.520249 0.163116 Si\n0.746143 0.479751 0.663116 Si\n0.246143 0.020249 0.336884 Si\n0.746143 0.020249 0.163116 Si\n0.246143 0.479751 0.836884 Si\n0.253857 0.520249 0.336884 Si\n0.753857 0.979751 0.663116 Si\n0.983719 0.005155 0.785519 Si\n0.483719 0.494845 0.214481 Si\n0.016281 0.505155 0.714481 Si\n0.516281 0.994845 0.285519 Si\n0.016281 0.994845 0.214481 Si\n0.516281 0.505155 0.785519 Si\n0.983719 0.494845 0.285519 Si\n0.483719 0.005155 0.714481 Si\n0.825475 0.144565 0.962396 Si\n0.325475 0.355435 0.037604 Si\n0.174525 0.644565 0.537604 Si\n0.674525 0.855435 0.462396 Si\n0.174525 0.855435 0.037604 Si\n0.674525 0.644565 0.962396 Si\n0.825475 0.355435 0.462396 Si\n0.325475 0.144565 0.537604 Si\n0.920769 0.253699 0.034670 N\n0.420769 0.246301 0.965330 N\n0.079231 0.753699 0.465330 N\n0.579231 0.746301 0.534670 N\n0.079231 0.746301 0.965330 N\n0.579231 0.753699 0.034670 N\n0.920769 0.246301 0.534670 N\n0.420769 0.253699 0.465330 N\n0.938582 0.048898 0.902951 N\n0.438582 0.451102 0.097049 N\n0.061418 0.548898 0.597049 N\n0.561418 0.951102 0.402951 N\n0.061418 0.951102 0.097049 N\n0.561418 0.548898 0.902951 N\n0.938582 0.451102 0.402951 N\n0.438582 0.048898 0.597049 N\n0.729819 0.260142 0.896992 N\n0.229819 0.239858 0.103008 N\n0.270181 0.760142 0.603008 N\n0.770181 0.739858 0.396992 N\n0.270181 0.739858 0.103008 N\n0.770181 0.760142 0.896992 N\n0.729819 0.239858 0.396992 N\n0.229819 0.260142 0.603008 N\n0.261220 0.963012 0.963819 N\n0.761220 0.536988 0.036181 N\n0.738780 0.463012 0.536181 N\n0.238780 0.036988 0.463819 N\n0.738780 0.036988 0.036181 N\n0.238780 0.463012 0.963819 N\n0.261220 0.536988 0.463819 N\n0.761220 0.963012 0.536181 N\n0.022699 0.146811 0.712182 N\n0.522699 0.353189 0.287818 N\n0.977301 0.646811 0.787818 N\n0.477301 0.853189 0.212182 N\n0.977301 0.853189 0.287818 N\n0.477301 0.646811 0.712182 N\n0.022699 0.353189 0.212182 N\n0.522699 0.146811 0.787818 N\n0.373079 0.899798 0.771412 N\n0.873079 0.600202 0.228588 N\n0.626921 0.399798 0.728588 N\n0.126921 0.100202 0.271412 N\n0.626921 0.100202 0.228588 N\n0.126921 0.399798 0.771412 N\n0.373079 0.600202 0.271412 N\n0.873079 0.899798 0.728588 N\n0.260154 0.152837 0.804421 N\n0.760154 0.347163 0.195579 N\n0.739846 0.652837 0.695579 N\n0.239846 0.847163 0.304421 N\n0.739846 0.847163 0.195579 N\n0.239846 0.652837 0.804421 N\n0.260154 0.347163 0.304421 N\n0.760154 0.152837 0.695579 N\n0.116663 0.903382 0.795048 N\n0.616663 0.596618 0.204952 N\n0.883337 0.403382 0.704952 N\n0.383337 0.096618 0.295048 N\n0.883337 0.096618 0.204952 N\n0.383337 0.403382 0.795048 N\n0.116663 0.596618 0.295048 N\n0.616663 0.903382 0.704952 N\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Zn",
"Si",
"N"
],
"chemical_system": "N-Si-Zn",
"density": 3.582359761592831,
"density_atomic": 0.08442548421608895,
"volume": 1421.3717707896974,
"volume_molar": 7.133084063321678,
"formula_full": "Zn16 Si40 N64",
"formula_reduced": "Zn2Si5N8",
"formula_anonymous": "A2B5C8",
"energy": -888.04556329,
"energy_per_atom": -7.400379694083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.94156329,
"band_gap": 1.9910999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0123061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.913000Z",
"spacegroup": 61
},
{
"id": "mp-1223571",
"created_at": "2022-09-04T14:40:11.343996Z",
"structure_string": "La4 Gd1 Sc15 B20 O60\n1.0\n4.952620 6.071792 0.000000\n-4.952620 6.071792 0.000000\n0.000000 0.991736 18.919006\nLa Gd Sc B O\n4 1 15 20 60\ndirect\n0.399874 0.399881 0.699710 La\n0.800034 0.800007 0.899974 La\n0.199993 0.199966 0.100026 La\n0.600119 0.600126 0.300290 La\n0.999984 0.000016 0.500000 Gd\n0.709604 0.161564 0.080785 Sc\n0.109569 0.561672 0.280837 Sc\n0.509558 0.961822 0.480919 Sc\n0.909675 0.361366 0.680702 Sc\n0.309612 0.761528 0.880779 Sc\n0.238472 0.690388 0.119221 Sc\n0.638634 0.090325 0.319298 Sc\n0.038178 0.490442 0.519081 Sc\n0.438328 0.890431 0.719163 Sc\n0.838436 0.290396 0.919215 Sc\n0.251954 0.348056 0.899994 Sc\n0.651944 0.748046 0.100006 Sc\n0.051869 0.147614 0.300538 Sc\n0.451900 0.548100 0.500000 Sc\n0.852386 0.948131 0.699462 Sc\n0.500011 0.499989 0.000000 B\n0.900051 0.899980 0.200001 B\n0.299790 0.299805 0.400075 B\n0.700195 0.700210 0.599925 B\n0.100020 0.099949 0.799999 B\n0.850781 0.751906 0.400462 B\n0.248094 0.149219 0.599538 B\n0.650009 0.549966 0.799980 B\n0.050041 0.949959 0.000000 B\n0.450034 0.349991 0.200020 B\n0.389967 0.940008 0.220039 B\n0.790841 0.337669 0.420449 B\n0.189345 0.741398 0.619123 B\n0.590051 0.139995 0.819958 B\n0.989992 0.540014 0.020021 B\n0.662331 0.209159 0.579551 B\n0.059992 0.610032 0.779961 B\n0.459986 0.010008 0.979979 B\n0.860005 0.409949 0.180042 B\n0.258602 0.810655 0.380877 B\n0.640330 0.359670 0.000000 O\n0.040272 0.759580 0.200019 O\n0.440327 0.159713 0.400161 O\n0.840287 0.559673 0.599839 O\n0.240420 0.959728 0.799981 O\n0.471954 0.612208 0.056131 O\n0.872225 0.012110 0.256175 O\n0.271668 0.412415 0.456073 O\n0.671994 0.812105 0.656144 O\n0.071936 0.212181 0.856120 O\n0.387792 0.528046 0.943869 O\n0.787819 0.928064 0.143880 O\n0.187895 0.328006 0.343856 O\n0.587585 0.728332 0.543927 O\n0.987890 0.127775 0.743825 O\n0.909813 0.090187 0.000000 O\n0.309778 0.490239 0.200033 O\n0.708576 0.890098 0.399800 O\n0.109902 0.291424 0.600200 O\n0.509761 0.690222 0.799967 O\n0.417995 0.827893 0.163915 O\n0.817575 0.228287 0.363473 O\n0.218649 0.626327 0.564021 O\n0.618195 0.027837 0.763825 O\n0.018044 0.427828 0.963928 O\n0.172107 0.582005 0.836085 O\n0.572172 0.981956 0.036072 O\n0.972163 0.381805 0.236175 O\n0.373673 0.781351 0.435979 O\n0.771713 0.182425 0.636527 O\n0.082875 0.850444 0.940534 O\n0.482822 0.250471 0.140534 O\n0.883732 0.650452 0.341414 O\n0.276529 0.049483 0.539686 O\n0.682752 0.450511 0.740516 O\n0.712795 0.117268 0.871702 O\n0.112822 0.517280 0.071712 O\n0.512861 0.917249 0.271687 O\n0.914686 0.310193 0.472258 O\n0.310710 0.718584 0.671533 O\n0.731389 0.559314 0.178797 O\n0.128520 0.959861 0.381622 O\n0.532048 0.357348 0.578218 O\n0.931460 0.759485 0.778584 O\n0.331347 0.159292 0.978742 O\n0.440686 0.268611 0.821203 O\n0.840708 0.668653 0.021258 O\n0.240515 0.068540 0.221416 O\n0.642652 0.467952 0.421782 O\n0.040139 0.871480 0.618378 O\n0.149556 0.917125 0.059466 O\n0.549489 0.317248 0.259484 O\n0.950517 0.723471 0.460314 O\n0.349548 0.116268 0.658586 O\n0.749529 0.517178 0.859466 O\n0.882732 0.287205 0.128298 O\n0.281416 0.689290 0.328467 O\n0.689807 0.085314 0.527742 O\n0.082751 0.487139 0.728313 O\n0.482720 0.887178 0.928288 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"La",
"Gd",
"Sc",
"B",
"O"
],
"chemical_system": "B-Gd-La-O-Sc",
"density": 3.7409710938432665,
"density_atomic": 0.08788601983301683,
"volume": 1137.8373965506653,
"volume_molar": 6.852216964020044,
"formula_full": "La4 Gd1 Sc15 B20 O60",
"formula_reduced": "La4GdSc15(BO3)20",
"formula_anonymous": "AB4C15D20E60",
"energy": -906.06511662,
"energy_per_atom": -9.0606511662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.8451166199999,
"band_gap": 2.1905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0335179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.962000Z",
"spacegroup": 5
}
]
}