HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11539",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11537",
"results": [
{
"id": "mp-849761",
"created_at": "2022-09-04T14:44:26.619272Z",
"structure_string": "Ga1 Bi25 O39\n1.0\n8.942512 0.000000 0.000000\n-2.994649 8.428948 0.000000\n-0.021875 -0.059518 14.567262\nGa Bi O\n1 25 39\ndirect\n0.500319 0.501739 0.500125 Ga\n0.565930 0.767681 0.917500 Bi\n0.234508 0.388827 0.908036 Bi\n0.172435 0.492465 0.647118 Bi\n0.528937 0.829343 0.659599 Bi\n0.332409 0.024675 0.830304 Bi\n0.992013 0.640484 0.841595 Bi\n0.734217 0.234806 0.929176 Bi\n0.579351 0.444629 0.744199 Bi\n0.242176 0.735571 0.430140 Bi\n0.082659 0.942353 0.249034 Bi\n0.900462 0.730514 0.594270 Bi\n0.089854 0.275979 0.416488 Bi\n0.278704 0.088330 0.579651 Bi\n0.733394 0.900709 0.406522 Bi\n0.936732 0.090346 0.739738 Bi\n0.443724 0.579384 0.257180 Bi\n0.231422 0.735678 0.076263 Bi\n0.732430 0.252602 0.565798 Bi\n0.653392 0.986671 0.155987 Bi\n0.022685 0.326827 0.167080 Bi\n0.486311 0.161555 0.347444 Bi\n0.830192 0.524683 0.337472 Bi\n0.981979 0.979307 0.984762 Bi\n0.393460 0.232657 0.096344 Bi\n0.772821 0.580939 0.085876 Bi\n0.998013 0.629927 0.999374 O\n0.316470 0.702839 0.942750 O\n0.043584 0.928506 0.692038 O\n0.005727 0.222601 0.001221 O\n0.060078 0.434459 0.823446 O\n0.570198 0.926677 0.810570 O\n0.222924 0.002843 0.004993 O\n0.204870 0.821227 0.560836 O\n0.426519 0.547568 0.810929 O\n0.183750 0.184394 0.812969 O\n0.496958 0.238401 0.880680 O\n0.751489 0.514477 0.866693 O\n0.020070 0.253508 0.629477 O\n0.743811 0.005268 0.620427 O\n0.117434 0.500454 0.500438 O\n0.629667 0.998868 0.999482 O\n0.691794 0.692259 0.690903 O\n0.502159 0.714120 0.502885 O\n0.391121 0.397600 0.606376 O\n0.429711 0.077562 0.689589 O\n0.559971 0.941269 0.321531 O\n0.944724 0.559425 0.680369 O\n0.075088 0.429732 0.310452 O\n0.396605 0.395393 0.393698 O\n0.711198 0.496581 0.503169 O\n0.692360 0.691245 0.310731 O\n0.501717 0.118408 0.500518 O\n0.000789 0.737384 0.383577 O\n0.251165 0.013721 0.372564 O\n0.234257 0.495980 0.118331 O\n0.506592 0.750562 0.131277 O\n0.191296 0.191291 0.194051 O\n0.822225 0.205886 0.439821 O\n0.549074 0.428783 0.191703 O\n0.893687 0.894616 0.115719 O\n0.928753 0.567488 0.191501 O\n0.437340 0.059859 0.179910 O\n0.701360 0.319642 0.059786 O\n0.931291 0.048776 0.312267 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Ga",
"Bi",
"O"
],
"chemical_system": "Bi-Ga-O",
"density": 8.950114721352271,
"density_atomic": 0.05919738453956176,
"volume": 1098.0214836444393,
"volume_molar": 10.172984510785925,
"formula_full": "Ga1 Bi25 O39",
"formula_reduced": "GaBi25O39",
"formula_anonymous": "AB25C39",
"energy": -400.19240817,
"energy_per_atom": -6.156806279538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.39940817,
"band_gap": 2.1910000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.643000Z",
"spacegroup": 1
},
{
"id": "mp-849763",
"created_at": "2022-09-04T14:43:16.151276Z",
"structure_string": "Li32 Cr8 P16 O72\n1.0\n6.732530 0.000000 0.000000\n0.000000 14.406460 0.000000\n0.000000 0.000000 14.749338\nLi Cr P O\n32 8 16 72\ndirect\n0.221585 0.997422 0.003841 Li\n0.721585 0.502578 0.003841 Li\n0.754930 0.752759 0.024891 Li\n0.254930 0.747241 0.024891 Li\n0.998846 0.371270 0.123077 Li\n0.498846 0.128730 0.123077 Li\n0.802016 0.980947 0.227796 Li\n0.302016 0.519053 0.227796 Li\n0.802016 0.480947 0.272204 Li\n0.302016 0.019053 0.272204 Li\n0.998846 0.871270 0.376923 Li\n0.498846 0.628730 0.376923 Li\n0.754930 0.252759 0.475109 Li\n0.254930 0.247241 0.475109 Li\n0.221585 0.497422 0.496159 Li\n0.721585 0.002578 0.496159 Li\n0.278415 0.997422 0.503841 Li\n0.778415 0.502578 0.503841 Li\n0.745070 0.752759 0.524891 Li\n0.245070 0.747241 0.524891 Li\n0.501154 0.371270 0.623077 Li\n0.001154 0.128730 0.623077 Li\n0.697984 0.980947 0.727796 Li\n0.197984 0.519053 0.727796 Li\n0.697984 0.480947 0.772204 Li\n0.197984 0.019053 0.772204 Li\n0.501154 0.871270 0.876923 Li\n0.001154 0.628730 0.876923 Li\n0.745070 0.252759 0.975109 Li\n0.245070 0.247241 0.975109 Li\n0.278415 0.497422 0.996159 Li\n0.778415 0.002578 0.996159 Li\n0.247564 0.753611 0.233192 Cr\n0.747564 0.746389 0.233192 Cr\n0.247564 0.253611 0.266808 Cr\n0.747564 0.246389 0.266808 Cr\n0.252436 0.753611 0.733192 Cr\n0.752436 0.746389 0.733192 Cr\n0.252436 0.253611 0.766808 Cr\n0.752436 0.246389 0.766808 Cr\n0.502398 0.895918 0.113001 P\n0.002398 0.604082 0.113001 P\n0.498290 0.361774 0.117561 P\n0.998290 0.138226 0.117561 P\n0.498290 0.861774 0.382439 P\n0.998290 0.638226 0.382439 P\n0.502398 0.395918 0.386999 P\n0.002398 0.104082 0.386999 P\n0.997602 0.895918 0.613001 P\n0.497602 0.604082 0.613001 P\n0.001710 0.361774 0.617561 P\n0.501710 0.138226 0.617561 P\n0.001710 0.861774 0.882439 P\n0.501710 0.638226 0.882439 P\n0.997602 0.395918 0.886999 P\n0.497602 0.104082 0.886999 P\n0.502093 0.911367 0.009979 O\n0.002093 0.588633 0.009979 O\n0.994333 0.213794 0.043715 O\n0.494333 0.286206 0.043715 O\n0.494538 0.462515 0.082774 O\n0.994538 0.037485 0.082774 O\n0.314019 0.834498 0.132229 O\n0.814019 0.665502 0.132229 O\n0.695694 0.839945 0.135278 O\n0.195694 0.660055 0.135278 O\n0.501243 0.986043 0.169879 O\n0.001243 0.513957 0.169879 O\n0.693827 0.351188 0.175634 O\n0.193827 0.148812 0.175634 O\n0.306255 0.354030 0.178160 O\n0.806255 0.145970 0.178160 O\n0.997963 0.794206 0.247184 O\n0.497963 0.705794 0.247184 O\n0.997963 0.294206 0.252816 O\n0.497963 0.205794 0.252816 O\n0.306255 0.854030 0.321840 O\n0.806255 0.645970 0.321840 O\n0.693827 0.851188 0.324366 O\n0.193827 0.648812 0.324366 O\n0.501243 0.486043 0.330121 O\n0.001243 0.013957 0.330121 O\n0.695694 0.339945 0.364722 O\n0.195694 0.160055 0.364722 O\n0.314019 0.334498 0.367771 O\n0.814019 0.165502 0.367771 O\n0.494538 0.962515 0.417226 O\n0.994538 0.537485 0.417226 O\n0.494333 0.786206 0.456285 O\n0.994333 0.713794 0.456285 O\n0.502093 0.411367 0.490021 O\n0.002093 0.088633 0.490021 O\n0.997907 0.911367 0.509979 O\n0.497907 0.588633 0.509979 O\n0.005667 0.286206 0.543715 O\n0.505667 0.213794 0.543715 O\n0.005462 0.462515 0.582774 O\n0.505462 0.037485 0.582774 O\n0.185981 0.834498 0.632229 O\n0.685981 0.665502 0.632229 O\n0.804306 0.839945 0.635278 O\n0.304306 0.660055 0.635278 O\n0.998757 0.986043 0.669879 O\n0.498757 0.513957 0.669879 O\n0.806173 0.351188 0.675634 O\n0.306173 0.148812 0.675634 O\n0.193745 0.354030 0.678160 O\n0.693745 0.145970 0.678160 O\n0.502037 0.794206 0.747184 O\n0.002037 0.705794 0.747184 O\n0.502037 0.294206 0.752816 O\n0.002037 0.205794 0.752816 O\n0.193745 0.854030 0.821840 O\n0.693745 0.645970 0.821840 O\n0.806173 0.851188 0.824366 O\n0.306173 0.648812 0.824366 O\n0.998757 0.486043 0.830121 O\n0.498757 0.013957 0.830121 O\n0.804306 0.339945 0.864722 O\n0.304306 0.160055 0.864722 O\n0.185981 0.334498 0.867771 O\n0.685981 0.165502 0.867771 O\n0.005462 0.962515 0.917226 O\n0.505462 0.537485 0.917226 O\n0.005667 0.786206 0.956285 O\n0.505667 0.713794 0.956285 O\n0.997907 0.411367 0.990021 O\n0.497907 0.088633 0.990021 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.6530449142829977,
"density_atomic": 0.0894750328408261,
"volume": 1430.5666724672667,
"volume_molar": 6.730526459502107,
"formula_full": "Li32 Cr8 P16 O72",
"formula_reduced": "Li4CrP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -909.79936319,
"energy_per_atom": -7.107807524921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -844.34336319,
"band_gap": 0.8664999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.863337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.187000Z",
"spacegroup": 61
},
{
"id": "mp-849764",
"created_at": "2022-09-04T14:39:14.424693Z",
"structure_string": "H112 Pt8 Br20 N36 O8\n1.0\n14.954870 0.000000 0.000000\n0.000000 11.060801 0.000000\n0.000000 4.198416 12.077011\nH Pt Br N O\n112 8 20 36 8\ndirect\n0.368122 0.073902 0.005655 H\n0.900114 0.057948 0.075674 H\n0.434465 0.179641 0.032488 H\n0.056802 0.054843 0.329439 H\n0.215092 0.063845 0.340053 H\n0.322644 0.197848 0.034292 H\n0.786449 0.094626 0.305566 H\n0.608872 0.044672 0.460292 H\n0.793620 0.162619 0.179658 H\n0.026552 0.168067 0.213367 H\n0.243230 0.175951 0.223465 H\n0.131878 0.073902 0.505655 H\n0.975187 0.153760 0.334132 H\n0.599886 0.057948 0.575674 H\n0.288763 0.173378 0.344719 H\n0.659667 0.248065 0.195127 H\n0.550144 0.267760 0.185888 H\n0.065535 0.179641 0.532488 H\n0.443198 0.054843 0.829439 H\n0.617035 0.368823 0.089939 H\n0.284908 0.063845 0.840053 H\n0.177356 0.197848 0.534292 H\n0.713551 0.094626 0.805566 H\n0.891128 0.044672 0.960292 H\n0.686787 0.240228 0.418540 H\n0.760325 0.301976 0.315583 H\n0.477049 0.285982 0.329469 H\n0.706380 0.162619 0.679658 H\n0.070522 0.400896 0.121160 H\n0.536580 0.278449 0.439101 H\n0.473448 0.168067 0.713367 H\n0.182727 0.410880 0.121682 H\n0.256770 0.175951 0.723465 H\n0.524813 0.153760 0.834132 H\n0.211237 0.173378 0.844719 H\n0.747342 0.372666 0.409037 H\n0.972624 0.404349 0.300881 H\n0.840333 0.248065 0.695127 H\n0.949856 0.267760 0.685888 H\n0.468141 0.403901 0.384029 H\n0.270268 0.431411 0.306116 H\n0.023744 0.418082 0.413156 H\n0.210686 0.433292 0.416576 H\n0.882965 0.368823 0.589939 H\n0.710686 0.566708 0.083424 H\n0.813213 0.240228 0.918540 H\n0.739675 0.301976 0.815583 H\n0.022951 0.285982 0.829469 H\n0.523744 0.581918 0.086844 H\n0.770268 0.568589 0.193884 H\n0.968141 0.596099 0.115971 H\n0.429478 0.400896 0.621160 H\n0.963420 0.278449 0.939101 H\n0.317273 0.410880 0.621682 H\n0.472624 0.595651 0.199119 H\n0.247342 0.627334 0.090963 H\n0.752658 0.372666 0.909037 H\n0.527376 0.404349 0.800881 H\n0.682727 0.589120 0.378318 H\n0.036580 0.721551 0.060899 H\n0.570522 0.599104 0.378840 H\n0.031859 0.403901 0.884029 H\n0.229732 0.431411 0.806116 H\n0.476256 0.418082 0.913156 H\n0.977049 0.714018 0.170531 H\n0.260325 0.698024 0.184417 H\n0.186787 0.759772 0.081460 H\n0.289314 0.433292 0.916576 H\n0.117035 0.631177 0.410061 H\n0.789314 0.566708 0.583424 H\n0.976256 0.581918 0.586844 H\n0.729732 0.568589 0.693884 H\n0.531859 0.596099 0.615971 H\n0.050144 0.732240 0.314112 H\n0.159667 0.751935 0.304873 H\n0.027376 0.595651 0.699119 H\n0.252658 0.627334 0.590963 H\n0.788763 0.826622 0.155281 H\n0.475187 0.846240 0.165868 H\n0.743230 0.824049 0.276535 H\n0.817273 0.589120 0.878318 H\n0.526552 0.831933 0.286633 H\n0.463420 0.721551 0.560899 H\n0.929478 0.599104 0.878840 H\n0.293620 0.837381 0.320342 H\n0.522951 0.714018 0.670531 H\n0.239675 0.698024 0.684417 H\n0.313213 0.759772 0.581460 H\n0.108872 0.955328 0.039708 H\n0.286449 0.905374 0.194434 H\n0.822644 0.802152 0.465708 H\n0.715092 0.936155 0.159947 H\n0.382965 0.631177 0.910061 H\n0.556802 0.945157 0.170561 H\n0.934465 0.820359 0.467512 H\n0.449856 0.732240 0.814112 H\n0.340333 0.751935 0.804873 H\n0.711237 0.826622 0.655281 H\n0.400114 0.942052 0.424326 H\n0.024813 0.846240 0.665868 H\n0.868122 0.926098 0.494345 H\n0.756770 0.824049 0.776535 H\n0.973448 0.831933 0.786633 H\n0.206380 0.837381 0.820342 H\n0.391128 0.955328 0.539708 H\n0.213551 0.905374 0.694434 H\n0.677356 0.802152 0.965708 H\n0.784908 0.936155 0.659947 H\n0.943198 0.945157 0.670561 H\n0.565535 0.820359 0.967512 H\n0.099886 0.942052 0.924326 H\n0.631878 0.926098 0.994345 H\n0.126995 0.277783 0.326143 Pt\n0.616250 0.444581 0.264680 Pt\n0.373005 0.277783 0.826143 Pt\n0.116250 0.555419 0.235320 Pt\n0.883750 0.444581 0.764680 Pt\n0.626995 0.722217 0.173857 Pt\n0.383750 0.555419 0.735320 Pt\n0.873005 0.722217 0.673857 Pt\n0.443420 0.097069 0.262258 Br\n0.154886 0.192800 0.037995 Br\n0.877722 0.129234 0.495804 Br\n0.056580 0.097069 0.762258 Br\n0.345114 0.192800 0.537995 Br\n0.890477 0.381303 0.128988 Br\n0.354967 0.455114 0.083988 Br\n0.622278 0.129234 0.995804 Br\n0.609523 0.381303 0.628988 Br\n0.145033 0.455114 0.583988 Br\n0.854967 0.544886 0.416012 Br\n0.390477 0.618697 0.371012 Br\n0.377722 0.870766 0.004196 Br\n0.645033 0.544886 0.916012 Br\n0.109523 0.618697 0.871012 Br\n0.654886 0.807200 0.462005 Br\n0.943420 0.902931 0.237742 Br\n0.122278 0.870766 0.504196 Br\n0.845114 0.807200 0.962005 Br\n0.556580 0.902931 0.737742 Br\n0.036111 0.148893 0.296914 N\n0.230607 0.159828 0.306243 N\n0.124683 0.171135 0.494193 N\n0.610040 0.317858 0.173439 N\n0.463889 0.148893 0.796914 N\n0.712916 0.325100 0.364186 N\n0.125342 0.409519 0.166849 N\n0.269393 0.159828 0.806243 N\n0.512644 0.342035 0.365899 N\n0.033819 0.412360 0.335552 N\n0.206729 0.427262 0.337670 N\n0.375317 0.171135 0.994193 N\n0.889960 0.317858 0.673439 N\n0.706729 0.572738 0.162330 N\n0.533819 0.587640 0.164448 N\n0.787084 0.325100 0.864186 N\n0.374658 0.409519 0.666849 N\n0.987356 0.342035 0.865899 N\n0.012644 0.657965 0.134101 N\n0.625342 0.590481 0.333151 N\n0.212916 0.674900 0.135814 N\n0.466181 0.412360 0.835552 N\n0.293271 0.427262 0.837670 N\n0.110040 0.682142 0.326561 N\n0.624683 0.828865 0.005807 N\n0.793271 0.572738 0.662330 N\n0.966181 0.587640 0.664448 N\n0.487356 0.657965 0.634101 N\n0.730607 0.840172 0.193757 N\n0.874658 0.590481 0.833151 N\n0.287084 0.674900 0.635814 N\n0.536111 0.851107 0.203086 N\n0.389960 0.682142 0.826561 N\n0.875317 0.828865 0.505807 N\n0.769393 0.840172 0.693757 N\n0.963889 0.851107 0.703086 N\n0.750468 0.119705 0.238018 O\n0.615574 0.108099 0.497952 O\n0.749532 0.119705 0.738018 O\n0.884426 0.108099 0.997952 O\n0.115574 0.891901 0.002048 O\n0.250468 0.880295 0.261982 O\n0.384426 0.891901 0.502048 O\n0.249532 0.880295 0.761982 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"H",
"Pt",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-N-O-Pt",
"density": 3.2450143087104166,
"density_atomic": 0.09210625834290882,
"volume": 1997.6927009126084,
"volume_molar": 6.538253608761038,
"formula_full": "H112 Pt8 Br20 N36 O8",
"formula_reduced": "H28Pt2Br5N9O2",
"formula_anonymous": "A2B2C5D9E28",
"energy": -915.51852294,
"energy_per_atom": -4.975644146413043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -886.3465229399999,
"band_gap": 2.5383000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.050000Z",
"spacegroup": 14
},
{
"id": "mp-849767",
"created_at": "2022-09-04T14:42:48.972443Z",
"structure_string": "Mn6 Sn2 O16\n1.0\n-2.914789 1.682852 4.759864\n2.914792 -5.048531 -0.000008\n9.350047 2.032533 5.007136\nMn Sn O\n6 2 16\ndirect\n0.500000 0.499999 0.000000 Mn\n0.500001 0.999998 0.000000 Mn\n0.000001 0.500003 0.000000 Mn\n0.999999 0.499999 0.500000 Mn\n0.000001 0.000001 0.500000 Mn\n0.500000 0.500001 0.500000 Mn\n0.749988 0.499976 0.750035 Sn\n0.250011 0.500023 0.249965 Sn\n0.865056 0.730113 0.404831 O\n0.365058 0.730116 0.904825 O\n0.634942 0.269883 0.095175 O\n0.134943 0.269887 0.595169 O\n0.100342 0.746437 0.607469 O\n0.600295 0.746407 0.107482 O\n0.646094 0.292189 0.607469 O\n0.146111 0.292223 0.107482 O\n0.646095 0.746437 0.607469 O\n0.146112 0.746406 0.107482 O\n0.853888 0.253594 0.892518 O\n0.353905 0.253563 0.392531 O\n0.853889 0.707777 0.892518 O\n0.353906 0.707812 0.392531 O\n0.399705 0.253593 0.892518 O\n0.899658 0.253563 0.392531 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"O"
],
"chemical_system": "Mn-O-Sn",
"density": 4.525380853158566,
"density_atomic": 0.07946887015575388,
"volume": 302.0050486808425,
"volume_molar": 7.577987139111191,
"formula_full": "Mn6 Sn2 O16",
"formula_reduced": "Mn3SnO8",
"formula_anonymous": "AB3C8",
"energy": -185.01561482,
"energy_per_atom": -7.708983950833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.01561482,
"band_gap": 1.3142999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.683000Z",
"spacegroup": 166
},
{
"id": "mp-849768",
"created_at": "2022-09-04T14:40:34.359133Z",
"structure_string": "Li3 Cr1 Co3 O8\n1.0\n5.109025 -2.845444 0.000000\n5.109025 2.845444 0.000000\n3.524271 0.000000 4.666712\nLi Cr Co O\n3 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.763440 0.763440 0.259518 O\n0.763440 0.259518 0.763440 O\n0.259518 0.763440 0.763440 O\n0.262126 0.262126 0.262126 O\n0.737874 0.737874 0.737874 O\n0.740482 0.236560 0.236560 O\n0.236560 0.740482 0.236560 O\n0.236560 0.236560 0.740482 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.62134069075896,
"density_atomic": 0.11055087718484058,
"volume": 135.68413369457093,
"volume_molar": 5.447393013382434,
"formula_full": "Li3 Cr1 Co3 O8",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -102.78484901,
"energy_per_atom": -6.852323267333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.37584901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.327000Z",
"spacegroup": 166
},
{
"id": "mp-849770",
"created_at": "2022-09-04T14:44:21.538923Z",
"structure_string": "Co2 P2 O8\n1.0\n2.668605 4.324350 0.000000\n-2.668605 4.324350 0.000000\n0.000000 2.468710 8.414321\nCo P O\n2 2 8\ndirect\n0.698946 0.304221 0.747467 Co\n0.304221 0.698946 0.247467 Co\n0.926830 0.322461 0.374220 P\n0.322461 0.926830 0.874220 P\n0.698861 0.437329 0.257496 O\n0.777109 0.230833 0.540743 O\n0.055110 0.206906 0.814756 O\n0.560575 0.032339 0.883354 O\n0.206906 0.055110 0.314756 O\n0.437329 0.698861 0.757496 O\n0.032339 0.560575 0.383354 O\n0.230833 0.777109 0.040743 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.631942324215333,
"density_atomic": 0.061791258672491495,
"volume": 194.20222629875337,
"volume_molar": 9.745942855637221,
"formula_full": "Co2 P2 O8",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -89.76718672000001,
"energy_per_atom": -7.480598893333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.99518672,
"band_gap": 1.0727,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0018385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.889000Z",
"spacegroup": 9
},
{
"id": "mp-849771",
"created_at": "2022-09-04T14:40:15.492141Z",
"structure_string": "Li14 V2 Ge2 O16\n1.0\n6.403019 0.000000 0.000000\n0.000000 5.410431 0.000000\n0.000000 0.174093 10.853803\nLi V Ge O\n14 2 2 16\ndirect\n0.500000 0.675183 0.923014 Li\n0.751741 0.312762 0.824430 Li\n0.248259 0.312762 0.824430 Li\n0.269533 0.832949 0.661981 Li\n0.730467 0.832949 0.661981 Li\n0.000000 0.201103 0.584114 Li\n0.500000 0.828223 0.431938 Li\n0.747595 0.191564 0.348858 Li\n0.252405 0.191564 0.348858 Li\n0.295826 0.584898 0.180259 Li\n0.704174 0.584898 0.180259 Li\n0.809644 0.931968 0.166111 Li\n0.190356 0.931968 0.166111 Li\n0.000000 0.343562 0.065418 Li\n0.000000 0.827658 0.915689 V\n0.000000 0.675257 0.408417 V\n0.500000 0.320875 0.586675 Ge\n0.500000 0.162765 0.074645 Ge\n0.500000 0.303616 0.930357 O\n0.000000 0.149977 0.914435 O\n0.781538 0.714760 0.843432 O\n0.218462 0.714760 0.843432 O\n0.271773 0.201978 0.660699 O\n0.728227 0.201978 0.660699 O\n0.500000 0.650999 0.586492 O\n0.000000 0.793916 0.552727 O\n0.500000 0.199516 0.434236 O\n0.000000 0.352670 0.409329 O\n0.778205 0.783572 0.325589 O\n0.221795 0.783572 0.325589 O\n0.268874 0.254020 0.158283 O\n0.731126 0.254020 0.158283 O\n0.500000 0.828403 0.093401 O\n0.000000 0.722136 0.076230 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"V",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-V",
"density": 2.651176705581744,
"density_atomic": 0.09042329509024044,
"volume": 376.00930121014454,
"volume_molar": 6.659943938108027,
"formula_full": "Li14 V2 Ge2 O16",
"formula_reduced": "Li7VGeO8",
"formula_anonymous": "ABC7D8",
"energy": -213.11104362,
"energy_per_atom": -6.267971871176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.71904362,
"band_gap": 2.4194,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.407000Z",
"spacegroup": 6
},
{
"id": "mp-849772",
"created_at": "2022-09-04T14:40:01.995449Z",
"structure_string": "Li1 Ti3 Nb1 Cu3 O12\n1.0\n6.452531 0.000000 0.000000\n-2.140224 6.115054 0.000000\n-2.164087 -3.049177 5.343142\nLi Ti Nb Cu O\n1 3 1 3 12\ndirect\n0.954181 0.913545 0.875966 Li\n0.482167 0.482839 0.475970 Ti\n0.003569 0.992387 0.481130 Ti\n0.986849 0.486490 0.981651 Ti\n0.503740 0.000801 0.994725 Nb\n0.499202 0.497788 0.996431 Cu\n0.503604 0.998286 0.500797 Cu\n0.998015 0.502848 0.500484 Cu\n0.179004 0.310940 0.489597 O\n0.521882 0.820995 0.695662 O\n0.131799 0.821862 0.312449 O\n0.309404 0.488587 0.180012 O\n0.691829 0.867975 0.179192 O\n0.172308 0.696443 0.871480 O\n0.821601 0.313435 0.131516 O\n0.696554 0.516120 0.820881 O\n0.301042 0.125547 0.818906 O\n0.875370 0.179721 0.698569 O\n0.489211 0.178793 0.311597 O\n0.817669 0.693594 0.510985 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.9311844416643185,
"density_atomic": 0.0948643167833402,
"volume": 210.8274288811654,
"volume_molar": 6.348162263956337,
"formula_full": "Li1 Ti3 Nb1 Cu3 O12",
"formula_reduced": "LiTi3Nb(CuO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -157.42355947,
"energy_per_atom": -7.871177973499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.17955947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0009595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.432000Z",
"spacegroup": 1
},
{
"id": "mp-849773",
"created_at": "2022-09-04T14:46:00.841878Z",
"structure_string": "Cr8 P8 O32\n1.0\n11.170985 0.000000 0.000000\n0.000000 5.577898 0.000000\n0.000000 0.307252 9.837160\nCr P O\n8 8 32\ndirect\n0.096928 0.841298 0.741770 Cr\n0.403072 0.841298 0.241770 Cr\n0.621780 0.651866 0.989583 Cr\n0.878220 0.651866 0.489583 Cr\n0.121780 0.348134 0.510417 Cr\n0.378220 0.348134 0.010417 Cr\n0.596928 0.158702 0.758230 Cr\n0.903072 0.158702 0.258230 Cr\n0.361597 0.905203 0.914442 P\n0.138403 0.905203 0.414442 P\n0.613875 0.609289 0.663739 P\n0.886125 0.609289 0.163739 P\n0.113875 0.390711 0.836261 P\n0.386125 0.390711 0.336261 P\n0.861597 0.094797 0.585558 P\n0.638403 0.094797 0.085558 P\n0.164075 0.001092 0.562668 O\n0.933001 0.869748 0.644303 O\n0.335925 0.001092 0.062668 O\n0.566999 0.869748 0.144303 O\n0.550208 0.849062 0.681974 O\n0.254318 0.852802 0.832208 O\n0.949792 0.849062 0.181974 O\n0.245682 0.852802 0.332208 O\n0.441675 0.673434 0.933096 O\n0.058325 0.673434 0.433096 O\n0.656962 0.502792 0.812853 O\n0.843038 0.502792 0.312853 O\n0.719741 0.630674 0.566632 O\n0.031000 0.602269 0.873061 O\n0.780259 0.630674 0.066632 O\n0.469000 0.602269 0.373061 O\n0.531000 0.397731 0.626939 O\n0.219741 0.369326 0.933368 O\n0.969000 0.397731 0.126939 O\n0.280259 0.369326 0.433368 O\n0.156962 0.497208 0.687147 O\n0.343038 0.497208 0.187147 O\n0.941675 0.326566 0.566904 O\n0.558325 0.326566 0.066904 O\n0.754318 0.147198 0.667792 O\n0.050208 0.150938 0.818026 O\n0.745682 0.147198 0.167792 O\n0.449792 0.150938 0.318026 O\n0.433001 0.130252 0.855697 O\n0.664075 0.998908 0.937332 O\n0.066999 0.130252 0.355697 O\n0.835925 0.998908 0.437332 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.185139857387201,
"density_atomic": 0.07830860099401071,
"volume": 612.959488366689,
"volume_molar": 7.6902673315037156,
"formula_full": "Cr8 P8 O32",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -400.26641023,
"energy_per_atom": -8.338883546458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.29041023,
"band_gap": 1.8028,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.399000Z",
"spacegroup": 14
},
{
"id": "mp-849774",
"created_at": "2022-09-04T14:42:07.020376Z",
"structure_string": "V16 Cr1 O41\n1.0\n11.649821 0.000000 0.000000\n0.000000 14.678537 0.000000\n0.000000 0.000000 4.608683\nV Cr O\n16 1 41\ndirect\n0.100975 0.312500 0.111034 V\n0.100634 0.064258 0.108308 V\n0.100634 0.560742 0.108308 V\n0.101048 0.812500 0.117019 V\n0.399366 0.064258 0.108308 V\n0.399025 0.312500 0.111034 V\n0.399366 0.560742 0.108308 V\n0.398952 0.812500 0.117019 V\n0.600375 0.189533 0.889763 V\n0.600375 0.435467 0.889763 V\n0.590526 0.944867 0.874198 V\n0.590526 0.680133 0.874198 V\n0.909474 0.944867 0.874198 V\n0.899625 0.189533 0.889763 V\n0.899625 0.435467 0.889763 V\n0.909474 0.680133 0.874198 V\n0.750000 0.812500 0.134830 Cr\n0.068071 0.686266 0.002921 O\n0.069332 0.188553 0.007825 O\n0.069332 0.436447 0.007825 O\n0.068071 0.938734 0.002921 O\n0.105334 0.063889 0.457849 O\n0.104404 0.312500 0.460796 O\n0.105334 0.561111 0.457849 O\n0.101380 0.812500 0.468481 O\n0.250000 0.561385 0.000663 O\n0.250000 0.063615 0.000663 O\n0.250000 0.312500 0.002870 O\n0.250000 0.812500 0.021227 O\n0.394666 0.063889 0.457849 O\n0.395596 0.312500 0.460796 O\n0.394666 0.561111 0.457849 O\n0.398620 0.812500 0.468481 O\n0.430668 0.436447 0.007825 O\n0.430668 0.188553 0.007825 O\n0.431929 0.686266 0.002921 O\n0.431929 0.938734 0.002921 O\n0.591067 0.812500 0.998131 O\n0.569154 0.066737 0.995206 O\n0.567500 0.312500 0.994012 O\n0.569154 0.558263 0.995206 O\n0.594269 0.948210 0.523955 O\n0.603801 0.188905 0.539838 O\n0.603801 0.436095 0.539838 O\n0.594269 0.676790 0.523955 O\n0.750000 0.812500 0.479877 O\n0.750000 0.933988 0.990440 O\n0.750000 0.188895 0.996091 O\n0.750000 0.436105 0.996091 O\n0.750000 0.691012 0.990440 O\n0.905731 0.948210 0.523955 O\n0.896199 0.188905 0.539838 O\n0.896199 0.436095 0.539838 O\n0.905731 0.676790 0.523955 O\n0.908933 0.812500 0.998131 O\n0.930846 0.066737 0.995206 O\n0.932500 0.312500 0.994012 O\n0.930846 0.558263 0.995206 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 3.2090779203412634,
"density_atomic": 0.07359513939506565,
"volume": 788.0955247417975,
"volume_molar": 8.182796866070978,
"formula_full": "V16 Cr1 O41",
"formula_reduced": "V16CrO41",
"formula_anonymous": "AB16C41",
"energy": -487.78303365,
"energy_per_atom": -8.410052304310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.41703365,
"band_gap": 0.0232,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0021146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.152000Z",
"spacegroup": 25
},
{
"id": "mp-849775",
"created_at": "2022-09-04T14:45:28.741732Z",
"structure_string": "Li8 Cu4 Si16 O40\n1.0\n7.778764 0.000000 0.000000\n0.000000 10.781861 0.000000\n0.000000 4.021079 10.174154\nLi Cu Si O\n8 4 16 40\ndirect\n0.250000 0.618299 0.097597 Li\n0.250000 0.919883 0.992508 Li\n0.250000 0.125577 0.371602 Li\n0.250000 0.476316 0.433102 Li\n0.750000 0.523684 0.566898 Li\n0.750000 0.874423 0.628398 Li\n0.750000 0.080117 0.007492 Li\n0.750000 0.381701 0.902403 Li\n0.999904 0.723343 0.216948 Cu\n0.500096 0.723343 0.216948 Cu\n0.499904 0.276657 0.783052 Cu\n0.000096 0.276657 0.783052 Cu\n0.054132 0.263155 0.076632 Si\n0.445868 0.263155 0.076632 Si\n0.951185 0.417470 0.249955 Si\n0.548815 0.417470 0.249955 Si\n0.562433 0.003917 0.253782 Si\n0.937567 0.003917 0.253782 Si\n0.956814 0.227036 0.527375 Si\n0.543186 0.227036 0.527375 Si\n0.043186 0.772964 0.472625 Si\n0.456814 0.772964 0.472625 Si\n0.062433 0.996083 0.746218 Si\n0.437567 0.996083 0.746218 Si\n0.048815 0.582530 0.750045 Si\n0.451185 0.582530 0.750045 Si\n0.554132 0.736845 0.923368 Si\n0.945868 0.736845 0.923368 Si\n0.250000 0.313376 0.025267 O\n0.077396 0.128508 0.213263 O\n0.422604 0.128508 0.213263 O\n0.750000 0.080579 0.225278 O\n0.537509 0.379679 0.118031 O\n0.962491 0.379679 0.118031 O\n0.064203 0.766198 0.030011 O\n0.435797 0.766198 0.030011 O\n0.750000 0.444814 0.277211 O\n0.072291 0.539609 0.244604 O\n0.427709 0.539609 0.244604 O\n0.539727 0.912157 0.168611 O\n0.960273 0.912157 0.168611 O\n0.481086 0.281596 0.372113 O\n0.018914 0.281596 0.372113 O\n0.750000 0.195936 0.540244 O\n0.046474 0.077258 0.586205 O\n0.453526 0.077258 0.586205 O\n0.979025 0.670060 0.407262 O\n0.520975 0.670060 0.407262 O\n0.479025 0.329940 0.592738 O\n0.020975 0.329940 0.592738 O\n0.546474 0.922742 0.413795 O\n0.953526 0.922742 0.413795 O\n0.250000 0.804064 0.459756 O\n0.518914 0.718404 0.627887 O\n0.981086 0.718404 0.627887 O\n0.039727 0.087843 0.831389 O\n0.460273 0.087843 0.831389 O\n0.572291 0.460391 0.755396 O\n0.927709 0.460391 0.755396 O\n0.250000 0.555186 0.722789 O\n0.564203 0.233802 0.969989 O\n0.935797 0.233802 0.969989 O\n0.037509 0.620321 0.881969 O\n0.462491 0.620321 0.881969 O\n0.250000 0.919421 0.774722 O\n0.577396 0.871492 0.786737 O\n0.922604 0.871492 0.786737 O\n0.750000 0.686624 0.974733 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Li-O-Si",
"density": 2.7225857343069912,
"density_atomic": 0.0796904504151719,
"volume": 853.3017399918446,
"volume_molar": 7.556916454387956,
"formula_full": "Li8 Cu4 Si16 O40",
"formula_reduced": "Li2Cu(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -503.86334908,
"energy_per_atom": -7.409755133529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.38334908,
"band_gap": 0.3051999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0045622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.667000Z",
"spacegroup": 11
},
{
"id": "mp-849776",
"created_at": "2022-09-04T14:42:49.468227Z",
"structure_string": "In8 H80 C24 O88\n1.0\n11.384231 0.000000 0.000000\n0.000000 8.760299 0.000000\n0.000000 1.033613 20.484962\nIn H C O\n8 80 24 88\ndirect\n0.237407 0.060733 0.699272 In\n0.247588 0.112910 0.990181 In\n0.747588 0.387090 0.509819 In\n0.737407 0.439267 0.800728 In\n0.262593 0.560733 0.199272 In\n0.252412 0.612910 0.490181 In\n0.752412 0.887090 0.009819 In\n0.762593 0.939267 0.300728 In\n0.104396 0.002053 0.153648 H\n0.436992 0.031691 0.427568 H\n0.851158 0.043740 0.606740 H\n0.353270 0.037234 0.241931 H\n0.001931 0.031096 0.676873 H\n0.013298 0.020537 0.758151 H\n0.477547 0.070593 0.726389 H\n0.451647 0.085094 0.188329 H\n0.460928 0.077676 0.645640 H\n0.267381 0.118321 0.390082 H\n0.507470 0.129493 0.554097 H\n0.957256 0.134922 0.580419 H\n0.324675 0.179604 0.310638 H\n0.585119 0.170088 0.111960 H\n0.938426 0.165242 0.824529 H\n0.650031 0.134943 0.820031 H\n0.207199 0.185849 0.275725 H\n0.011883 0.182489 0.377120 H\n0.678619 0.187283 0.891843 H\n0.298239 0.230231 0.445099 H\n0.798239 0.269769 0.054901 H\n0.511883 0.317511 0.122880 H\n0.707199 0.314151 0.224275 H\n0.178619 0.312717 0.608157 H\n0.085119 0.329912 0.388040 H\n0.824675 0.320396 0.189362 H\n0.150031 0.365057 0.679969 H\n0.438426 0.334758 0.675471 H\n0.767381 0.381679 0.109918 H\n0.457256 0.365078 0.919581 H\n0.951647 0.414906 0.311671 H\n0.007470 0.370507 0.945903 H\n0.960928 0.422324 0.854360 H\n0.853270 0.462766 0.258069 H\n0.977547 0.429407 0.773611 H\n0.936992 0.468309 0.072432 H\n0.513298 0.479463 0.741849 H\n0.501931 0.468904 0.823127 H\n0.604396 0.497947 0.346352 H\n0.648842 0.543740 0.106740 H\n0.351158 0.456260 0.893260 H\n0.395604 0.502053 0.653648 H\n0.498069 0.531096 0.176873 H\n0.486702 0.520537 0.258151 H\n0.063008 0.531691 0.927568 H\n0.022453 0.570593 0.226389 H\n0.146730 0.537234 0.741931 H\n0.039072 0.577676 0.145640 H\n0.992530 0.629493 0.054097 H\n0.048353 0.585094 0.688329 H\n0.542744 0.634922 0.080419 H\n0.232619 0.618321 0.890082 H\n0.561574 0.665242 0.324529 H\n0.849969 0.634943 0.320031 H\n0.175325 0.679604 0.810638 H\n0.914881 0.670088 0.611960 H\n0.821381 0.687283 0.391843 H\n0.292801 0.685849 0.775725 H\n0.488117 0.682489 0.877120 H\n0.201761 0.730231 0.945099 H\n0.701761 0.769769 0.554901 H\n0.321381 0.812717 0.108157 H\n0.988117 0.817511 0.622880 H\n0.792801 0.814151 0.724275 H\n0.349969 0.865057 0.179969 H\n0.061574 0.834758 0.175471 H\n0.414881 0.829912 0.888040 H\n0.675325 0.820396 0.689362 H\n0.042744 0.865078 0.419581 H\n0.492530 0.870507 0.445903 H\n0.732619 0.881679 0.609918 H\n0.539072 0.922324 0.354360 H\n0.548353 0.914906 0.811671 H\n0.522453 0.929407 0.273611 H\n0.986702 0.979463 0.241849 H\n0.998069 0.968904 0.323127 H\n0.646730 0.962766 0.758069 H\n0.148842 0.956260 0.393260 H\n0.563008 0.968309 0.572432 H\n0.895604 0.997947 0.846352 H\n0.259684 0.003207 0.847985 C\n0.520396 0.066630 0.976465 C\n0.770138 0.108904 0.427840 C\n0.976060 0.081211 0.991693 C\n0.231871 0.175536 0.839832 C\n0.725283 0.232561 0.377173 C\n0.225283 0.267439 0.122827 C\n0.731871 0.324464 0.660168 C\n0.270138 0.391096 0.072160 C\n0.476060 0.418789 0.508307 C\n0.020396 0.433370 0.523535 C\n0.759684 0.496793 0.652015 C\n0.240316 0.503207 0.347985 C\n0.979604 0.566630 0.476465 C\n0.523940 0.581211 0.491693 C\n0.729862 0.608904 0.927840 C\n0.268129 0.675536 0.339832 C\n0.774717 0.732561 0.877173 C\n0.274717 0.767439 0.622827 C\n0.768129 0.824464 0.160168 C\n0.023940 0.918789 0.008307 C\n0.229862 0.891096 0.572160 C\n0.479604 0.933370 0.023535 C\n0.740316 0.996793 0.152015 C\n0.947034 0.004152 0.284902 O\n0.421792 0.998456 0.217428 O\n0.723575 0.054285 0.094587 O\n0.209644 0.022821 0.592470 O\n0.491863 0.032924 0.579621 O\n0.936941 0.041191 0.606725 O\n0.731393 0.070139 0.203223 O\n0.961546 0.056595 0.826335 O\n0.259383 0.113176 0.299654 O\n0.628355 0.070028 0.961013 O\n0.205817 0.135003 0.102592 O\n0.426930 0.116752 0.690127 O\n0.865750 0.097808 0.987822 O\n0.314161 0.128649 0.429681 O\n0.785512 0.147669 0.485675 O\n0.711830 0.192743 0.319182 O\n0.443597 0.162188 0.956727 O\n0.509820 0.205860 0.128878 O\n0.051024 0.187083 0.983248 O\n0.698229 0.208432 0.845282 O\n0.221106 0.229840 0.782034 O\n0.725216 0.251011 0.608599 O\n0.225216 0.248989 0.891401 O\n0.009820 0.294140 0.371122 O\n0.721106 0.270160 0.717966 O\n0.198229 0.291568 0.654718 O\n0.211830 0.307257 0.180818 O\n0.551024 0.312917 0.516752 O\n0.285512 0.352331 0.014325 O\n0.943597 0.337812 0.543273 O\n0.814161 0.371351 0.070319 O\n0.705817 0.364997 0.397408 O\n0.759383 0.386824 0.200346 O\n0.365750 0.402192 0.512178 O\n0.926930 0.383248 0.809873 O\n0.231393 0.429861 0.296777 O\n0.128355 0.429972 0.538987 O\n0.223575 0.445715 0.405413 O\n0.461546 0.443405 0.673665 O\n0.436941 0.458809 0.893275 O\n0.921792 0.501544 0.282572 O\n0.447034 0.495848 0.215098 O\n0.991863 0.467076 0.920379 O\n0.709644 0.477179 0.907530 O\n0.290356 0.522821 0.092470 O\n0.008137 0.532924 0.079621 O\n0.552966 0.504152 0.784902 O\n0.078208 0.498456 0.717428 O\n0.563059 0.541191 0.106725 O\n0.538454 0.556595 0.326335 O\n0.776425 0.554285 0.594587 O\n0.871645 0.570028 0.461013 O\n0.768607 0.570139 0.703223 O\n0.073070 0.616752 0.190127 O\n0.634250 0.597808 0.487822 O\n0.240617 0.613176 0.799654 O\n0.294183 0.635003 0.602592 O\n0.185839 0.628649 0.929681 O\n0.056403 0.662188 0.456727 O\n0.714488 0.647669 0.985675 O\n0.448976 0.687083 0.483248 O\n0.788170 0.692743 0.819182 O\n0.801771 0.708432 0.345282 O\n0.278894 0.729840 0.282034 O\n0.990180 0.705860 0.628878 O\n0.774784 0.751011 0.108599 O\n0.274784 0.748989 0.391401 O\n0.778894 0.770160 0.217966 O\n0.301771 0.791568 0.154718 O\n0.948976 0.812917 0.016752 O\n0.490180 0.794140 0.871122 O\n0.556403 0.837812 0.043273 O\n0.288170 0.807257 0.680818 O\n0.214488 0.852331 0.514325 O\n0.685839 0.871351 0.570319 O\n0.134250 0.902192 0.012178 O\n0.573070 0.883248 0.309873 O\n0.794183 0.864997 0.897408 O\n0.371645 0.929972 0.038987 O\n0.740617 0.886824 0.700346 O\n0.038454 0.943405 0.173665 O\n0.268607 0.929861 0.796777 O\n0.063059 0.958809 0.393275 O\n0.508137 0.967076 0.420379 O\n0.790356 0.977179 0.407530 O\n0.276425 0.945715 0.905413 O\n0.578208 0.001544 0.782572 O\n0.052966 0.995848 0.715098 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"In",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O",
"density": 2.190845858587529,
"density_atomic": 0.0978976358421806,
"volume": 2042.9502539000755,
"volume_molar": 6.151466997331997,
"formula_full": "In8 H80 C24 O88",
"formula_reduced": "InH10C3O11",
"formula_anonymous": "AB3C10D11",
"energy": -1230.39178965,
"energy_per_atom": -6.15195894825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1169.93578965,
"band_gap": 3.4852,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.753000Z",
"spacegroup": 14
}
]
}