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=nsites&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12130",
"results": [
{
"id": "mp-1199040",
"created_at": "2022-09-04T14:46:10.346693Z",
"structure_string": "K12 Bi8 N36 O108\n1.0\n13.705758 0.000000 0.000000\n-0.000000 13.705758 -0.000000\n-0.000000 0.000000 13.705758\nK Bi N O\n12 8 36 108\ndirect\n0.188116 0.061884 0.625000 K\n0.811884 0.561884 0.875000 K\n0.561884 0.875000 0.811884 K\n0.438116 0.375000 0.688116 K\n0.375000 0.688116 0.438116 K\n0.625000 0.188116 0.061884 K\n0.688116 0.438116 0.375000 K\n0.311884 0.938116 0.125000 K\n0.061884 0.625000 0.188116 K\n0.938116 0.125000 0.311884 K\n0.875000 0.811884 0.561884 K\n0.125000 0.311884 0.938116 K\n0.545665 0.045665 0.454335 Bi\n0.454335 0.545665 0.045665 Bi\n0.045665 0.454335 0.545665 Bi\n0.954335 0.954335 0.954335 Bi\n0.204335 0.704335 0.795665 Bi\n0.704335 0.795665 0.204335 Bi\n0.795665 0.204335 0.704335 Bi\n0.295665 0.295665 0.295665 Bi\n0.375000 0.516065 0.266065 N\n0.625000 0.016065 0.233935 N\n0.016065 0.233935 0.625000 N\n0.983935 0.733935 0.875000 N\n0.733935 0.875000 0.983935 N\n0.266065 0.375000 0.516065 N\n0.875000 0.983935 0.733935 N\n0.125000 0.483935 0.766065 N\n0.516065 0.266065 0.375000 N\n0.483935 0.766065 0.125000 N\n0.233935 0.625000 0.016065 N\n0.766065 0.125000 0.483935 N\n0.397252 0.914236 0.362554 N\n0.602748 0.414236 0.137446 N\n0.414236 0.137446 0.602748 N\n0.585764 0.637446 0.897252 N\n0.637446 0.897252 0.585764 N\n0.362554 0.397252 0.914236 N\n0.897252 0.585764 0.637446 N\n0.102748 0.085764 0.862554 N\n0.914236 0.362554 0.397252 N\n0.085764 0.862554 0.102748 N\n0.137446 0.602748 0.414236 N\n0.862554 0.102748 0.085764 N\n0.335764 0.852748 0.887446 N\n0.835764 0.647252 0.112554 N\n0.664236 0.352748 0.612554 N\n0.164236 0.147252 0.387446 N\n0.647252 0.112554 0.835764 N\n0.352748 0.612554 0.664236 N\n0.852748 0.887446 0.335764 N\n0.147252 0.387446 0.164236 N\n0.112554 0.835764 0.647252 N\n0.612554 0.664236 0.352748 N\n0.887446 0.335764 0.852748 N\n0.387446 0.164236 0.147252 N\n0.339554 0.496339 0.348165 O\n0.660446 0.996339 0.151835 O\n0.996339 0.151835 0.660446 O\n0.003661 0.651835 0.839554 O\n0.651835 0.839554 0.003661 O\n0.348165 0.339554 0.496339 O\n0.839554 0.003661 0.651835 O\n0.160446 0.503661 0.848165 O\n0.496339 0.348165 0.339554 O\n0.503661 0.848165 0.160446 O\n0.151835 0.660446 0.996339 O\n0.848165 0.160446 0.503661 O\n0.753661 0.910446 0.901835 O\n0.253661 0.589554 0.098165 O\n0.246339 0.410446 0.598165 O\n0.746339 0.089554 0.401835 O\n0.589554 0.098165 0.253661 O\n0.410446 0.598165 0.246339 O\n0.910446 0.901835 0.753661 O\n0.089554 0.401835 0.746339 O\n0.098165 0.253661 0.589554 O\n0.598165 0.246339 0.410446 O\n0.901835 0.753661 0.910446 O\n0.401835 0.746339 0.089554 O\n0.375000 0.449459 0.199459 O\n0.625000 0.949459 0.300541 O\n0.949459 0.300541 0.625000 O\n0.050541 0.800541 0.875000 O\n0.800541 0.875000 0.050541 O\n0.199459 0.375000 0.449459 O\n0.875000 0.050541 0.800541 O\n0.125000 0.550541 0.699459 O\n0.449459 0.199459 0.375000 O\n0.550541 0.699459 0.125000 O\n0.300541 0.625000 0.949459 O\n0.699459 0.125000 0.550541 O\n0.445297 0.891002 0.440022 O\n0.554703 0.391002 0.059978 O\n0.391002 0.059978 0.554703 O\n0.608998 0.559978 0.945297 O\n0.559978 0.945297 0.608998 O\n0.440022 0.445297 0.891002 O\n0.945297 0.608998 0.559978 O\n0.054703 0.108998 0.940022 O\n0.891002 0.440022 0.445297 O\n0.108998 0.940022 0.054703 O\n0.059978 0.554703 0.391002 O\n0.940022 0.054703 0.108998 O\n0.358998 0.804703 0.809978 O\n0.858998 0.695297 0.190022 O\n0.641002 0.304703 0.690022 O\n0.141002 0.195297 0.309978 O\n0.695297 0.190022 0.858998 O\n0.304703 0.690022 0.641002 O\n0.804703 0.809978 0.358998 O\n0.195297 0.309978 0.141002 O\n0.190022 0.858998 0.695297 O\n0.690022 0.641002 0.304703 O\n0.809978 0.358998 0.804703 O\n0.309978 0.141002 0.195297 O\n0.337633 0.856854 0.325550 O\n0.662367 0.356854 0.174450 O\n0.356854 0.174450 0.662367 O\n0.643146 0.674450 0.837633 O\n0.674450 0.837633 0.643146 O\n0.325550 0.337633 0.856854 O\n0.837633 0.643146 0.674450 O\n0.162367 0.143146 0.825550 O\n0.856854 0.325550 0.337633 O\n0.143146 0.825550 0.162367 O\n0.174450 0.662367 0.356854 O\n0.825550 0.162367 0.143146 O\n0.393146 0.912367 0.924450 O\n0.893146 0.587633 0.075550 O\n0.606854 0.412367 0.575550 O\n0.106854 0.087633 0.424450 O\n0.587633 0.075550 0.893146 O\n0.412367 0.575550 0.606854 O\n0.912367 0.924450 0.393146 O\n0.087633 0.424450 0.106854 O\n0.075550 0.893146 0.587633 O\n0.575550 0.606854 0.412367 O\n0.924450 0.393146 0.912367 O\n0.424450 0.106854 0.087633 O\n0.413974 0.998085 0.326058 O\n0.586026 0.498085 0.173942 O\n0.498085 0.173942 0.586026 O\n0.501915 0.673942 0.913974 O\n0.673942 0.913974 0.501915 O\n0.326058 0.413974 0.998085 O\n0.913974 0.501915 0.673942 O\n0.086026 0.001915 0.826058 O\n0.998085 0.326058 0.413974 O\n0.001915 0.826058 0.086026 O\n0.173942 0.586026 0.498085 O\n0.826058 0.086026 0.001915 O\n0.251915 0.836026 0.923942 O\n0.751915 0.663974 0.076058 O\n0.748085 0.336026 0.576058 O\n0.248085 0.163974 0.423942 O\n0.663974 0.076058 0.751915 O\n0.336026 0.576058 0.748085 O\n0.836026 0.923942 0.251915 O\n0.163974 0.423942 0.248085 O\n0.076058 0.751915 0.663974 O\n0.576058 0.748085 0.336026 O\n0.923942 0.251915 0.836026 O\n0.423942 0.248085 0.163974 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Bi",
"N",
"O"
],
"chemical_system": "Bi-K-N-O",
"density": 2.8205849194172368,
"density_atomic": 0.0636993015146886,
"volume": 2574.596519903484,
"volume_molar": 9.454013806746904,
"formula_full": "K12 Bi8 N36 O108",
"formula_reduced": "K3Bi2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1069.39037923,
"energy_per_atom": -6.520673044085366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -995.19437923,
"band_gap": 3.6628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.367000Z",
"spacegroup": 212
},
{
"id": "mp-680314",
"created_at": "2022-09-04T14:40:17.801834Z",
"structure_string": "Rb56 Si24 Ge16 O68\n1.0\n8.014088 0.000000 0.000000\n0.000000 14.742058 0.000000\n0.000000 7.001598 32.335415\nRb Si Ge O\n56 24 16 68\ndirect\n0.514467 0.951464 0.891598 Rb\n0.862103 0.299061 0.639855 Rb\n0.864839 0.643665 0.471183 Rb\n0.447163 0.447047 0.888938 Rb\n0.947568 0.795583 0.757411 Rb\n0.014467 0.548536 0.608402 Rb\n0.948469 0.320676 0.883062 Rb\n0.010193 0.294367 0.757870 Rb\n0.636476 0.073742 0.215321 Rb\n0.137897 0.700939 0.360145 Rb\n0.485533 0.048536 0.108402 Rb\n0.457620 0.949464 0.567303 Rb\n0.042380 0.449464 0.067303 Rb\n0.051531 0.679324 0.116938 Rb\n0.531035 0.677826 0.629419 Rb\n0.551531 0.820676 0.383062 Rb\n0.448469 0.179324 0.616938 Rb\n0.052432 0.204417 0.242589 Rb\n0.552837 0.552953 0.111062 Rb\n0.988455 0.008179 0.932743 Rb\n0.511545 0.508179 0.432743 Rb\n0.510193 0.205633 0.742130 Rb\n0.468965 0.322174 0.370581 Rb\n0.957620 0.550536 0.932697 Rb\n0.902483 0.921348 0.287303 Rb\n0.863524 0.573742 0.715321 Rb\n0.098837 0.790998 0.644918 Rb\n0.363524 0.926258 0.784679 Rb\n0.901163 0.209002 0.355082 Rb\n0.635161 0.143665 0.971183 Rb\n0.489807 0.794367 0.257870 Rb\n0.598837 0.709002 0.855082 Rb\n0.401163 0.290998 0.144918 Rb\n0.130490 0.124066 0.466179 Rb\n0.989807 0.705633 0.242130 Rb\n0.135161 0.356335 0.528817 Rb\n0.136476 0.426258 0.284679 Rb\n0.542380 0.050536 0.432697 Rb\n0.011545 0.991821 0.067257 Rb\n0.447568 0.704417 0.742589 Rb\n0.869510 0.875934 0.533821 Rb\n0.097517 0.078652 0.712697 Rb\n0.488455 0.491821 0.567257 Rb\n0.402483 0.578652 0.212697 Rb\n0.985533 0.451464 0.391598 Rb\n0.052837 0.947047 0.388938 Rb\n0.947163 0.052953 0.611062 Rb\n0.630490 0.375934 0.033821 Rb\n0.369510 0.624066 0.966179 Rb\n0.362103 0.200939 0.860145 Rb\n0.597517 0.421348 0.787303 Rb\n0.364839 0.856335 0.028817 Rb\n0.637897 0.799061 0.139855 Rb\n0.552432 0.295583 0.257411 Rb\n0.031035 0.822174 0.870581 Rb\n0.968965 0.177826 0.129419 Rb\n0.857642 0.560708 0.825999 Si\n0.642358 0.060708 0.325999 Si\n0.896196 0.935355 0.176086 Si\n0.396196 0.564645 0.323914 Si\n0.227537 0.013385 0.201897 Si\n0.738314 0.646726 0.345508 Si\n0.142358 0.439292 0.174001 Si\n0.293150 0.145228 0.340229 Si\n0.272463 0.513385 0.701897 Si\n0.317738 0.974314 0.300913 Si\n0.603804 0.435355 0.676086 Si\n0.261686 0.353274 0.654492 Si\n0.182262 0.474314 0.800913 Si\n0.206850 0.645228 0.840229 Si\n0.682262 0.025686 0.699087 Si\n0.238314 0.853274 0.154492 Si\n0.817738 0.525686 0.199087 Si\n0.706850 0.854772 0.659771 Si\n0.727537 0.486615 0.298103 Si\n0.103804 0.064645 0.823914 Si\n0.761686 0.146726 0.845508 Si\n0.357642 0.939292 0.674001 Si\n0.793150 0.354772 0.159771 Si\n0.772463 0.986615 0.798103 Si\n0.287544 0.677282 0.473982 Ge\n0.766990 0.647314 0.021460 Ge\n0.475556 0.247424 0.491607 Ge\n0.787544 0.822718 0.026018 Ge\n0.735707 0.774383 0.955300 Ge\n0.764293 0.274383 0.455300 Ge\n0.266990 0.852686 0.478540 Ge\n0.235707 0.725617 0.544700 Ge\n0.024444 0.747424 0.991607 Ge\n0.975556 0.252576 0.008393 Ge\n0.712456 0.322718 0.526018 Ge\n0.733010 0.147314 0.521460 Ge\n0.264293 0.225617 0.044700 Ge\n0.212456 0.177282 0.973982 Ge\n0.233010 0.352686 0.978540 Ge\n0.524444 0.752576 0.508393 Ge\n0.765301 0.116107 0.290808 O\n0.504361 0.136546 0.339678 O\n0.295716 0.751510 0.178514 O\n0.772088 0.500893 0.867439 O\n0.778627 0.875449 0.211322 O\n0.204284 0.251510 0.678514 O\n0.761317 0.753184 0.684954 O\n0.276710 0.979509 0.251494 O\n0.479006 0.504134 0.699386 O\n0.813904 0.566340 0.319958 O\n0.695096 0.502068 0.637239 O\n0.723290 0.020491 0.748506 O\n0.227912 0.499107 0.132561 O\n0.278627 0.624551 0.288678 O\n0.751958 0.622114 0.171618 O\n0.976978 0.487518 0.803900 O\n0.313904 0.933660 0.180042 O\n0.726055 0.383117 0.112666 O\n0.971343 0.136097 0.842192 O\n0.748042 0.122114 0.671618 O\n0.261317 0.746816 0.815046 O\n0.792785 0.383907 0.317770 O\n0.776710 0.520491 0.248506 O\n0.265301 0.383893 0.209192 O\n0.523022 0.987518 0.303900 O\n0.251958 0.877886 0.328382 O\n0.234699 0.883893 0.709192 O\n0.248042 0.377886 0.828382 O\n0.707215 0.883907 0.817770 O\n0.520994 0.495866 0.300614 O\n0.773901 0.934590 0.686609 O\n0.738683 0.253184 0.184954 O\n0.297474 0.883952 0.106672 O\n0.795716 0.748490 0.321486 O\n0.028657 0.863903 0.157808 O\n0.273945 0.616883 0.887334 O\n0.304904 0.497932 0.362761 O\n0.226099 0.065410 0.313391 O\n0.004361 0.363454 0.160322 O\n0.704284 0.248490 0.821486 O\n0.727912 0.000893 0.367439 O\n0.995639 0.636546 0.839678 O\n0.186096 0.433660 0.680042 O\n0.726099 0.434590 0.186609 O\n0.686096 0.066340 0.819958 O\n0.202526 0.383952 0.606672 O\n0.804904 0.002068 0.137239 O\n0.797474 0.616048 0.393328 O\n0.734699 0.616107 0.790808 O\n0.471343 0.363903 0.657808 O\n0.238683 0.246816 0.315046 O\n0.528657 0.636097 0.342192 O\n0.226055 0.116883 0.387334 O\n0.272088 0.999107 0.632561 O\n0.979006 0.995866 0.800614 O\n0.273901 0.565410 0.813391 O\n0.702526 0.116048 0.893328 O\n0.495639 0.863454 0.660322 O\n0.292785 0.116093 0.182230 O\n0.223290 0.479509 0.751494 O\n0.476978 0.012482 0.696100 O\n0.207215 0.616093 0.682230 O\n0.221373 0.124551 0.788678 O\n0.023022 0.512482 0.196100 O\n0.195096 0.997932 0.862761 O\n0.020994 0.004134 0.199386 O\n0.721373 0.375449 0.711322 O\n0.773945 0.883117 0.612666 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Si",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb-Si",
"density": 3.3514909299702347,
"density_atomic": 0.04292923865735822,
"volume": 3820.2401237295144,
"volume_molar": 14.028063269572531,
"formula_full": "Rb56 Si24 Ge16 O68",
"formula_reduced": "Rb14Si6Ge4O17",
"formula_anonymous": "A4B6C14D17",
"energy": -959.29854553,
"energy_per_atom": -5.849381375182927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.58254553,
"band_gap": 1.1925,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.798000Z",
"spacegroup": 14
},
{
"id": "mp-667389",
"created_at": "2022-09-04T14:42:51.380012Z",
"structure_string": "Os24 C68 S4 O68\n1.0\n11.522314 0.000000 0.000000\n0.000000 14.279065 0.000000\n0.000000 0.000000 16.701499\nOs C S O\n24 68 4 68\ndirect\n0.894249 0.149240 0.127229 Os\n0.444416 0.652458 0.046610 Os\n0.394249 0.149240 0.372771 Os\n0.518657 0.736315 0.481752 Os\n0.798789 0.145403 0.890256 Os\n0.481343 0.236315 0.518248 Os\n0.981343 0.236315 0.981752 Os\n0.701211 0.645403 0.390256 Os\n0.739524 0.263568 0.026066 Os\n0.783483 0.562446 0.539708 Os\n0.216517 0.062446 0.460292 Os\n0.283483 0.562446 0.960292 Os\n0.760476 0.763568 0.526066 Os\n0.201211 0.645403 0.109744 Os\n0.944416 0.652458 0.453390 Os\n0.105751 0.649240 0.872771 Os\n0.260476 0.763568 0.973934 Os\n0.605751 0.649240 0.627229 Os\n0.298789 0.145403 0.609744 Os\n0.555584 0.152458 0.953390 Os\n0.018657 0.736315 0.018248 Os\n0.716517 0.062446 0.039708 Os\n0.239524 0.263568 0.473934 Os\n0.055584 0.152458 0.546610 Os\n0.830829 0.855384 0.457447 C\n0.930895 0.127587 0.821897 C\n0.516640 0.740069 0.118573 C\n0.483363 0.047180 0.907589 C\n0.370378 0.759936 0.888318 C\n0.765241 0.734959 0.317419 C\n0.734759 0.234959 0.817419 C\n0.814860 0.438681 0.509408 C\n0.185140 0.938681 0.490592 C\n0.430895 0.127587 0.678103 C\n0.358779 0.232951 0.287482 C\n0.961640 0.337956 0.909861 C\n0.569105 0.627587 0.321897 C\n0.629622 0.259936 0.111682 C\n0.060967 0.303818 0.063504 C\n0.123409 0.194129 0.935984 C\n0.345517 0.046183 0.309604 C\n0.461640 0.337956 0.590139 C\n0.314860 0.438681 0.990592 C\n0.169171 0.355384 0.542553 C\n0.538360 0.837956 0.409861 C\n0.623409 0.194129 0.564016 C\n0.569769 0.659078 0.974660 C\n0.817822 0.366066 0.077125 C\n0.669171 0.355384 0.957447 C\n0.947683 0.631810 0.841136 C\n0.483360 0.240069 0.881427 C\n0.773278 0.539028 0.340995 C\n0.685140 0.938681 0.009408 C\n0.682178 0.866066 0.577125 C\n0.870378 0.759936 0.611682 C\n0.016637 0.547180 0.407589 C\n0.447683 0.631810 0.658864 C\n0.234759 0.234959 0.682581 C\n0.129622 0.259936 0.388318 C\n0.265241 0.734959 0.182581 C\n0.317822 0.366066 0.422875 C\n0.388728 0.543823 0.876190 C\n0.560967 0.303818 0.436496 C\n0.330829 0.855384 0.042553 C\n0.858779 0.232951 0.212518 C\n0.430231 0.159078 0.025340 C\n0.052317 0.131810 0.158864 C\n0.016640 0.740069 0.381427 C\n0.516637 0.547180 0.092411 C\n0.888728 0.543823 0.623810 C\n0.141221 0.732951 0.787482 C\n0.226722 0.039028 0.659005 C\n0.726722 0.039028 0.840995 C\n0.273278 0.539028 0.159005 C\n0.611272 0.043823 0.123810 C\n0.552317 0.131810 0.341136 C\n0.439033 0.803818 0.563504 C\n0.154483 0.546183 0.809604 C\n0.654483 0.546183 0.690396 C\n0.939033 0.803818 0.936496 C\n0.069769 0.659078 0.525340 C\n0.845517 0.046183 0.190396 C\n0.641221 0.732951 0.712518 C\n0.182178 0.866066 0.922875 C\n0.111272 0.043823 0.376190 C\n0.069105 0.627587 0.178103 C\n0.983360 0.240069 0.618573 C\n0.983363 0.047180 0.592411 C\n0.930231 0.159078 0.474660 C\n0.876591 0.694129 0.064016 C\n0.038360 0.837956 0.090139 C\n0.376591 0.694129 0.435984 C\n0.418069 0.067791 0.502583 S\n0.581931 0.567791 0.497417 S\n0.081931 0.567791 0.002583 S\n0.918069 0.067791 0.997417 S\n0.708126 0.167005 0.593886 O\n0.947820 0.401086 0.867062 O\n0.331898 0.281639 0.235058 O\n0.354092 0.433228 0.392379 O\n0.628306 0.418120 0.923093 O\n0.437465 0.290352 0.836936 O\n0.390837 0.849709 0.610502 O\n0.645442 0.659364 0.928942 O\n0.993103 0.613939 0.222185 O\n0.854092 0.433228 0.107621 O\n0.668102 0.781639 0.764942 O\n0.168102 0.781639 0.735058 O\n0.662920 0.861506 0.991316 O\n0.699894 0.287443 0.770195 O\n0.837080 0.361506 0.491316 O\n0.063310 0.481765 0.381301 O\n0.563310 0.481765 0.118699 O\n0.062535 0.790352 0.336936 O\n0.300106 0.787443 0.229805 O\n0.800106 0.787443 0.270195 O\n0.447820 0.401086 0.632938 O\n0.871694 0.918120 0.423093 O\n0.371694 0.918120 0.076907 O\n0.937465 0.290352 0.663064 O\n0.810296 0.474684 0.307375 O\n0.851440 0.620049 0.823647 O\n0.208126 0.167005 0.906114 O\n0.068033 0.261515 0.333171 O\n0.826003 0.985014 0.234035 O\n0.351440 0.620049 0.676353 O\n0.493103 0.613939 0.277815 O\n0.145908 0.933228 0.892379 O\n0.173997 0.485014 0.765965 O\n0.128306 0.418120 0.576907 O\n0.046681 0.030592 0.323559 O\n0.689704 0.974684 0.807375 O\n0.645908 0.933228 0.607621 O\n0.354558 0.159364 0.071058 O\n0.199894 0.287443 0.729805 O\n0.506897 0.113939 0.722185 O\n0.791874 0.667005 0.093886 O\n0.936690 0.981765 0.618699 O\n0.436690 0.981765 0.881301 O\n0.552180 0.901086 0.367062 O\n0.431967 0.761515 0.833171 O\n0.854558 0.159364 0.428942 O\n0.953319 0.530593 0.676441 O\n0.673997 0.485014 0.734035 O\n0.609163 0.349709 0.389498 O\n0.831898 0.281639 0.264942 O\n0.546681 0.030592 0.176441 O\n0.145442 0.659364 0.571058 O\n0.562535 0.790352 0.163064 O\n0.148560 0.120049 0.176353 O\n0.291874 0.667005 0.406114 O\n0.006897 0.113939 0.777815 O\n0.310296 0.474684 0.192625 O\n0.109163 0.349709 0.110502 O\n0.648560 0.120049 0.323647 O\n0.453319 0.530593 0.823559 O\n0.189704 0.974684 0.692625 O\n0.931967 0.761515 0.666829 O\n0.162920 0.861506 0.508684 O\n0.326003 0.985014 0.265965 O\n0.890837 0.849709 0.889498 O\n0.337080 0.361506 0.008684 O\n0.052180 0.901086 0.132938 O\n0.568033 0.261515 0.166829 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.9874679440251266,
"density_atomic": 0.05968276284857122,
"volume": 2747.8620655700106,
"volume_molar": 10.090251309711556,
"formula_full": "Os24 C68 S4 O68",
"formula_reduced": "Os6C17SO17",
"formula_anonymous": "AB6C17D17",
"energy": -1399.2568491600002,
"energy_per_atom": -8.532053958292684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1350.5288491600002,
"band_gap": 1.4785,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.226000Z",
"spacegroup": 33
},
{
"id": "mp-695976",
"created_at": "2022-09-04T14:42:56.185293Z",
"structure_string": "Ni4 B24 H64 O72\n1.0\n7.215871 0.000000 0.000000\n0.000000 9.019526 0.000000\n0.000000 3.664753 21.542596\nNi B H O\n4 24 64 72\ndirect\n0.396898 0.637340 0.604923 Ni\n0.896898 0.362660 0.895077 Ni\n0.603102 0.362660 0.395077 Ni\n0.103102 0.637340 0.104923 Ni\n0.100194 0.392525 0.579314 B\n0.600194 0.607475 0.920686 B\n0.899806 0.607475 0.420686 B\n0.399806 0.392525 0.079314 B\n0.266031 0.326434 0.686688 B\n0.766031 0.673566 0.813312 B\n0.733969 0.673566 0.313312 B\n0.233969 0.326434 0.186688 B\n0.325189 0.154638 0.601611 B\n0.825189 0.845362 0.898389 B\n0.674811 0.845362 0.398389 B\n0.174811 0.154638 0.101611 B\n0.107046 0.192579 0.512340 B\n0.607046 0.807421 0.987660 B\n0.892954 0.807421 0.487660 B\n0.392954 0.192579 0.012340 B\n0.937229 0.414369 0.678057 B\n0.437229 0.585631 0.821943 B\n0.062771 0.585631 0.321943 B\n0.562771 0.414369 0.178057 B\n0.366973 0.060684 0.712408 B\n0.866973 0.939316 0.787592 B\n0.633027 0.939316 0.287592 B\n0.133027 0.060684 0.212408 B\n0.136910 0.595566 0.524284 H\n0.636910 0.404434 0.975716 H\n0.863090 0.404434 0.475716 H\n0.363090 0.595566 0.024284 H\n0.522873 0.429274 0.689543 H\n0.022873 0.570726 0.810457 H\n0.477127 0.570726 0.310457 H\n0.977127 0.429274 0.189543 H\n0.538822 0.313862 0.582225 H\n0.038822 0.686138 0.917775 H\n0.461178 0.686138 0.417775 H\n0.961178 0.313862 0.082225 H\n0.112048 0.080902 0.437996 H\n0.612048 0.919098 0.062004 H\n0.887952 0.919098 0.562004 H\n0.387952 0.080902 0.937996 H\n0.785836 0.443067 0.750825 H\n0.285836 0.556933 0.749175 H\n0.214164 0.556933 0.249175 H\n0.714164 0.443067 0.250825 H\n0.457146 0.854996 0.748076 H\n0.957146 0.145004 0.751924 H\n0.542854 0.145004 0.251924 H\n0.042854 0.854996 0.248076 H\n0.639150 0.541625 0.519580 H\n0.139150 0.458375 0.980420 H\n0.360850 0.458375 0.480420 H\n0.860850 0.541625 0.019580 H\n0.737639 0.507151 0.583837 H\n0.237639 0.492849 0.916163 H\n0.262361 0.492849 0.416163 H\n0.762361 0.507151 0.083837 H\n0.087309 0.764867 0.613607 H\n0.587309 0.235133 0.886393 H\n0.912691 0.235133 0.386393 H\n0.412691 0.764867 0.113607 H\n0.235470 0.842425 0.651095 H\n0.735470 0.157575 0.848905 H\n0.764530 0.157575 0.348905 H\n0.264530 0.842425 0.151095 H\n0.657301 0.833070 0.640845 H\n0.157301 0.166930 0.859155 H\n0.342699 0.166930 0.359155 H\n0.842699 0.833070 0.140845 H\n0.632899 0.688186 0.694220 H\n0.132899 0.311814 0.805780 H\n0.367101 0.311814 0.305780 H\n0.867101 0.688186 0.194220 H\n0.438278 0.818146 0.492134 H\n0.938278 0.181854 0.007866 H\n0.561722 0.181854 0.507866 H\n0.061722 0.818146 0.992134 H\n0.332788 0.911859 0.538488 H\n0.832788 0.088141 0.961512 H\n0.667212 0.088141 0.461512 H\n0.167212 0.911859 0.038488 H\n0.146434 0.978120 0.343289 H\n0.646434 0.021880 0.156711 H\n0.853566 0.021880 0.656711 H\n0.353566 0.978120 0.843289 H\n0.305195 0.916037 0.391885 H\n0.805195 0.083963 0.108115 H\n0.694805 0.083963 0.608115 H\n0.194805 0.916037 0.891885 H\n0.215394 0.525592 0.553493 O\n0.715394 0.474408 0.946507 O\n0.784606 0.474408 0.446507 O\n0.284606 0.525592 0.053493 O\n0.392691 0.457820 0.679276 O\n0.892691 0.542180 0.820724 O\n0.607309 0.542180 0.320724 O\n0.107309 0.457820 0.179276 O\n0.515361 0.206519 0.581638 O\n0.015361 0.793481 0.918362 O\n0.484639 0.793481 0.418362 O\n0.984639 0.206519 0.081638 O\n0.048468 0.160972 0.456076 O\n0.548468 0.839028 0.043924 O\n0.951532 0.839028 0.543924 O\n0.451532 0.160972 0.956076 O\n0.771181 0.439778 0.706356 O\n0.271181 0.560222 0.793644 O\n0.228819 0.560222 0.293644 O\n0.728819 0.439778 0.206356 O\n0.422095 0.949705 0.760761 O\n0.922095 0.050295 0.739239 O\n0.577905 0.050295 0.239239 O\n0.077905 0.949705 0.260761 O\n0.032997 0.321262 0.528682 O\n0.532997 0.678738 0.971318 O\n0.967003 0.678738 0.471318 O\n0.467003 0.321262 0.028682 O\n0.940287 0.436097 0.614438 O\n0.440287 0.563903 0.885562 O\n0.059713 0.563903 0.385562 O\n0.559713 0.436097 0.114438 O\n0.089265 0.365671 0.713084 O\n0.589265 0.634329 0.786916 O\n0.910735 0.634329 0.286916 O\n0.410735 0.365671 0.213084 O\n0.347758 0.201382 0.726372 O\n0.847758 0.798618 0.773628 O\n0.652242 0.798618 0.273628 O\n0.152242 0.201382 0.226372 O\n0.230273 0.104502 0.549893 O\n0.730273 0.895498 0.950107 O\n0.769727 0.895498 0.450107 O\n0.269727 0.104502 0.049893 O\n0.334797 0.029748 0.653706 O\n0.834797 0.970252 0.846294 O\n0.665203 0.970252 0.346294 O\n0.165203 0.029748 0.153706 O\n0.221822 0.286068 0.622265 O\n0.721822 0.713932 0.877735 O\n0.778178 0.713932 0.377735 O\n0.278178 0.286068 0.122265 O\n0.611493 0.518126 0.564138 O\n0.111493 0.481874 0.935862 O\n0.388507 0.481874 0.435862 O\n0.888507 0.518126 0.064138 O\n0.184912 0.743119 0.645566 O\n0.684912 0.256881 0.854434 O\n0.815088 0.256881 0.354434 O\n0.315088 0.743119 0.145566 O\n0.580522 0.742701 0.655640 O\n0.080522 0.257299 0.844360 O\n0.419478 0.257299 0.344360 O\n0.919478 0.742701 0.155640 O\n0.413467 0.824698 0.536540 O\n0.913467 0.175302 0.963460 O\n0.586533 0.175302 0.463460 O\n0.086533 0.824698 0.036540 O\n0.213174 0.998602 0.380409 O\n0.713174 0.001398 0.119591 O\n0.786826 0.001398 0.619591 O\n0.286826 0.998602 0.880409 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Ni",
"B",
"H",
"O"
],
"chemical_system": "B-H-Ni-O",
"density": 2.026063675684106,
"density_atomic": 0.1169696891233449,
"volume": 1402.072632911433,
"volume_molar": 5.148462653131986,
"formula_full": "Ni4 B24 H64 O72",
"formula_reduced": "NiB6(H8O9)2",
"formula_anonymous": "AB6C16D18",
"energy": -1057.62606108,
"energy_per_atom": -6.448939396829268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.99806108,
"band_gap": 4.9323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0728285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.230000Z",
"spacegroup": 14
},
{
"id": "mp-744395",
"created_at": "2022-09-04T14:43:16.564234Z",
"structure_string": "Ni4 H72 C16 S24 N32 O16\n1.0\n9.087870 0.000000 0.000000\n0.000000 10.568929 0.000000\n0.000000 0.000000 19.312076\nNi H C S N O\n4 72 16 24 32 16\ndirect\n0.312847 0.174420 0.846610 Ni\n0.812847 0.325580 0.153390 Ni\n0.187153 0.825580 0.346610 Ni\n0.687153 0.674420 0.653390 Ni\n0.455798 0.203599 0.592597 H\n0.955798 0.296401 0.407403 H\n0.044202 0.796401 0.092597 H\n0.544202 0.703599 0.907403 H\n0.398329 0.051329 0.570638 H\n0.898329 0.448671 0.429362 H\n0.101671 0.948671 0.070638 H\n0.601671 0.551329 0.929362 H\n0.325834 0.962865 0.745388 H\n0.825834 0.537135 0.254612 H\n0.174166 0.037135 0.245388 H\n0.674166 0.462865 0.754612 H\n0.330496 0.908929 0.659713 H\n0.830496 0.591071 0.340287 H\n0.169504 0.091071 0.159713 H\n0.669504 0.408929 0.840287 H\n0.019186 0.262569 0.898175 H\n0.519186 0.237431 0.101825 H\n0.480814 0.737431 0.398175 H\n0.980814 0.762569 0.601825 H\n0.922296 0.377362 0.946201 H\n0.422296 0.122638 0.053799 H\n0.577704 0.622638 0.446201 H\n0.077704 0.877362 0.553799 H\n0.172807 0.625083 0.914381 H\n0.672807 0.874917 0.085619 H\n0.327193 0.374917 0.414381 H\n0.827193 0.125083 0.585619 H\n0.012518 0.579959 0.955894 H\n0.512518 0.920041 0.044106 H\n0.487482 0.420041 0.455894 H\n0.987482 0.079959 0.544106 H\n0.786669 0.245913 0.704674 H\n0.286669 0.254087 0.295326 H\n0.713331 0.754087 0.204674 H\n0.213331 0.745913 0.795326 H\n0.777295 0.128965 0.768595 H\n0.277295 0.371035 0.231405 H\n0.722705 0.871035 0.268595 H\n0.222705 0.628965 0.731405 H\n0.167926 0.299007 0.726735 H\n0.667926 0.200993 0.273265 H\n0.332074 0.700993 0.226735 H\n0.832074 0.799007 0.773265 H\n0.005413 0.356850 0.688730 H\n0.505413 0.143150 0.311270 H\n0.494587 0.643150 0.188730 H\n0.994587 0.856850 0.811270 H\n0.866373 0.056926 0.961028 H\n0.366373 0.443074 0.038972 H\n0.633627 0.943074 0.461028 H\n0.133627 0.556926 0.538972 H\n0.791742 0.199768 0.990012 H\n0.291742 0.300232 0.009988 H\n0.708258 0.800232 0.490012 H\n0.208258 0.699768 0.509988 H\n0.750231 0.943756 0.879875 H\n0.250231 0.556244 0.120125 H\n0.749769 0.056244 0.379875 H\n0.249769 0.443756 0.620125 H\n0.589497 0.995867 0.840718 H\n0.089497 0.504133 0.159282 H\n0.910503 0.004133 0.340718 H\n0.410503 0.495867 0.659282 H\n0.378410 0.714205 0.019347 H\n0.878410 0.785795 0.980653 H\n0.121590 0.285795 0.519347 H\n0.621590 0.214205 0.480653 H\n0.486974 0.658875 0.073414 H\n0.986974 0.841125 0.926586 H\n0.013026 0.341125 0.573414 H\n0.513026 0.158875 0.426586 H\n0.387751 0.095550 0.675053 C\n0.887751 0.404450 0.324947 C\n0.112249 0.904450 0.175053 C\n0.612249 0.595550 0.824947 C\n0.114365 0.438104 0.900572 C\n0.614365 0.061896 0.099428 C\n0.385635 0.561896 0.400572 C\n0.885635 0.938104 0.599428 C\n0.982265 0.203941 0.752930 C\n0.482265 0.296059 0.247070 C\n0.517735 0.796059 0.252930 C\n0.017735 0.703941 0.747070 C\n0.681492 0.117706 0.909023 C\n0.181492 0.382294 0.090977 C\n0.818508 0.882294 0.409023 C\n0.318508 0.617706 0.590977 C\n0.425412 0.211768 0.735043 S\n0.925412 0.288232 0.264957 S\n0.074588 0.788232 0.235043 S\n0.574588 0.711768 0.764957 S\n0.272034 0.398472 0.856569 S\n0.772034 0.101528 0.143431 S\n0.227966 0.601528 0.356569 S\n0.727966 0.898472 0.643431 S\n0.067380 0.106897 0.811904 S\n0.567380 0.393103 0.188096 S\n0.432620 0.893103 0.311904 S\n0.932620 0.606897 0.688096 S\n0.546222 0.230982 0.906756 S\n0.046222 0.269018 0.093244 S\n0.953778 0.769018 0.406756 S\n0.453778 0.730982 0.593244 S\n0.218923 0.066348 0.967971 S\n0.718923 0.433652 0.032029 S\n0.281077 0.933652 0.467971 S\n0.781077 0.566348 0.532029 S\n0.303194 0.916513 0.915065 S\n0.803194 0.583487 0.084935 S\n0.196806 0.083487 0.415065 S\n0.696806 0.416513 0.584935 S\n0.413476 0.118806 0.607929 N\n0.913476 0.381194 0.392071 N\n0.086524 0.881194 0.107929 N\n0.586524 0.618806 0.892071 N\n0.335064 0.982701 0.693907 N\n0.835064 0.517299 0.306093 N\n0.164936 0.017299 0.193907 N\n0.664936 0.482701 0.806093 N\n0.008370 0.353953 0.914515 N\n0.508370 0.146047 0.085485 N\n0.491630 0.646047 0.414515 N\n0.991630 0.853953 0.585485 N\n0.095057 0.557277 0.922107 N\n0.595057 0.942723 0.077893 N\n0.404943 0.442723 0.422107 N\n0.904943 0.057277 0.577893 N\n0.836336 0.197274 0.743825 N\n0.336336 0.302726 0.256175 N\n0.663664 0.802726 0.243825 N\n0.163664 0.697274 0.756175 N\n0.058485 0.289149 0.716563 N\n0.558485 0.210851 0.283437 N\n0.441515 0.710851 0.216563 N\n0.941515 0.789149 0.783437 N\n0.791815 0.128515 0.954710 N\n0.291815 0.371485 0.045290 N\n0.708185 0.871485 0.454710 N\n0.208185 0.628515 0.545290 N\n0.685863 0.018708 0.864772 N\n0.185863 0.481292 0.135228 N\n0.814137 0.981292 0.364772 N\n0.314137 0.518708 0.635228 N\n0.365329 0.971761 0.849236 O\n0.865329 0.528239 0.150764 O\n0.134671 0.028239 0.349236 O\n0.634671 0.471761 0.650764 O\n0.184734 0.824671 0.897548 O\n0.684734 0.675329 0.102452 O\n0.315266 0.175329 0.397548 O\n0.815266 0.324671 0.602452 O\n0.419821 0.852736 0.956091 O\n0.919821 0.647264 0.043909 O\n0.080179 0.147264 0.456091 O\n0.580179 0.352736 0.543909 O\n0.387755 0.646838 0.054164 O\n0.887755 0.853162 0.945836 O\n0.112245 0.353162 0.554164 O\n0.612245 0.146838 0.445836 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.7665097757777233,
"density_atomic": 0.0884141548477789,
"volume": 1854.9066072322462,
"volume_molar": 6.811285783784524,
"formula_full": "Ni4 H72 C16 S24 N32 O16",
"formula_reduced": "NiH18C4S6(N2O)4",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -943.6015402099998,
"energy_per_atom": -5.753667928109755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.89354021,
"band_gap": 2.2707,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0041252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.827000Z",
"spacegroup": 19
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nd-O-Rb-Se",
"density": 4.318224077698107,
"density_atomic": 0.0508059758539529,
"volume": 3227.9667350831955,
"volume_molar": 11.853213443456484,
"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1010.28203955,
"energy_per_atom": -6.160256338719512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -941.17003955,
"band_gap": 3.2922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-680306",
"created_at": "2022-09-04T14:39:35.380177Z",
"structure_string": "Rb56 Si40 O68\n1.0\n8.000233 0.000000 0.000000\n0.000000 14.730443 0.000000\n0.000000 6.954067 32.231335\nRb Si O\n56 40 68\ndirect\n0.946438 0.204049 0.742495 Rb\n0.402340 0.420937 0.287667 Rb\n0.361448 0.799440 0.639311 Rb\n0.030604 0.177936 0.628549 Rb\n0.136668 0.574024 0.215341 Rb\n0.097660 0.920937 0.787667 Rb\n0.861448 0.700560 0.860689 Rb\n0.098715 0.209040 0.855418 Rb\n0.401285 0.709040 0.355418 Rb\n0.011037 0.705512 0.741866 Rb\n0.632300 0.856559 0.527756 Rb\n0.457358 0.050999 0.933876 Rb\n0.902340 0.079063 0.212333 Rb\n0.509756 0.491755 0.066359 Rb\n0.363332 0.074024 0.715341 Rb\n0.597660 0.579063 0.712333 Rb\n0.629317 0.626622 0.467063 Rb\n0.490244 0.508245 0.933641 Rb\n0.870683 0.126622 0.967063 Rb\n0.042642 0.550999 0.433876 Rb\n0.444976 0.552520 0.609852 Rb\n0.598715 0.290960 0.644582 Rb\n0.370683 0.373378 0.532937 Rb\n0.947907 0.680536 0.615614 Rb\n0.129317 0.873378 0.032937 Rb\n0.469396 0.677936 0.128549 Rb\n0.132300 0.643441 0.972244 Rb\n0.553562 0.704049 0.242495 Rb\n0.901285 0.790960 0.144582 Rb\n0.863332 0.425976 0.784659 Rb\n0.552093 0.180536 0.115614 Rb\n0.969396 0.822064 0.371451 Rb\n0.516225 0.050400 0.608185 Rb\n0.052093 0.319464 0.384386 Rb\n0.488963 0.205512 0.241866 Rb\n0.867700 0.356559 0.027756 Rb\n0.367700 0.143441 0.472244 Rb\n0.944976 0.947480 0.890148 Rb\n0.530604 0.322064 0.871451 Rb\n0.638552 0.200560 0.360689 Rb\n0.983775 0.550400 0.108185 Rb\n0.483775 0.949600 0.391815 Rb\n0.009756 0.008245 0.433641 Rb\n0.053562 0.795951 0.257505 Rb\n0.555024 0.447480 0.390148 Rb\n0.511037 0.794488 0.758134 Rb\n0.138552 0.299440 0.139311 Rb\n0.055024 0.052520 0.109852 Rb\n0.990244 0.991755 0.566359 Rb\n0.636668 0.925976 0.284659 Rb\n0.016225 0.449600 0.891815 Rb\n0.446438 0.295951 0.757505 Rb\n0.988963 0.294488 0.258134 Rb\n0.542642 0.949001 0.066124 Rb\n0.957358 0.449001 0.566124 Rb\n0.447907 0.819464 0.884386 Rb\n0.104623 0.935393 0.675840 Si\n0.816366 0.474478 0.301345 Si\n0.762238 0.854308 0.654044 Si\n0.706881 0.145650 0.840559 Si\n0.395377 0.435393 0.175840 Si\n0.270845 0.154203 0.020171 Si\n0.293119 0.854350 0.159441 Si\n0.237762 0.145692 0.345956 Si\n0.227506 0.985571 0.298214 Si\n0.895377 0.064607 0.324160 Si\n0.737762 0.354308 0.154044 Si\n0.641133 0.939722 0.173675 Si\n0.514343 0.247882 0.992515 Si\n0.772494 0.014429 0.701786 Si\n0.485657 0.752118 0.007485 Si\n0.789052 0.180521 0.476340 Si\n0.210948 0.819479 0.523660 Si\n0.710948 0.680521 0.976340 Si\n0.262238 0.645692 0.845956 Si\n0.255914 0.772445 0.457464 Si\n0.858867 0.439722 0.673675 Si\n0.727506 0.514429 0.201786 Si\n0.770845 0.345797 0.479829 Si\n0.604623 0.564607 0.824160 Si\n0.183634 0.525522 0.698655 Si\n0.141133 0.560278 0.326325 Si\n0.744086 0.227555 0.542536 Si\n0.229155 0.654203 0.520171 Si\n0.206881 0.354350 0.659441 Si\n0.985657 0.747882 0.492515 Si\n0.729155 0.845797 0.979829 Si\n0.014343 0.252118 0.507485 Si\n0.755914 0.727555 0.042536 Si\n0.289052 0.319479 0.023660 Si\n0.793119 0.645650 0.340559 Si\n0.316366 0.025522 0.198655 Si\n0.272494 0.485571 0.798214 Si\n0.358867 0.060278 0.826325 Si\n0.244086 0.272445 0.957464 Si\n0.683634 0.974478 0.801345 Si\n0.706594 0.885749 0.605750 O\n0.247298 0.622021 0.671373 O\n0.004111 0.636805 0.339812 O\n0.723248 0.980934 0.751487 O\n0.520739 0.504247 0.198936 O\n0.762228 0.247270 0.815231 O\n0.737772 0.747270 0.315231 O\n0.790826 0.617173 0.182736 O\n0.978672 0.511847 0.695860 O\n0.722971 0.625031 0.788976 O\n0.803393 0.997602 0.362987 O\n0.495889 0.136805 0.839812 O\n0.264313 0.614444 0.290491 O\n0.020739 0.995753 0.301064 O\n0.223248 0.519066 0.748513 O\n0.752702 0.377979 0.328627 O\n0.478672 0.988153 0.804140 O\n0.028031 0.135861 0.342284 O\n0.793406 0.385749 0.105750 O\n0.222971 0.874969 0.711024 O\n0.277029 0.374969 0.211024 O\n0.773481 0.499818 0.632086 O\n0.185607 0.565480 0.820195 O\n0.696607 0.497602 0.862987 O\n0.237772 0.752730 0.184769 O\n0.764313 0.885556 0.209509 O\n0.521328 0.011847 0.195860 O\n0.685607 0.934520 0.679805 O\n0.735687 0.385556 0.709509 O\n0.979261 0.004247 0.698936 O\n0.209174 0.382827 0.817264 O\n0.262228 0.252730 0.684769 O\n0.971969 0.864139 0.657716 O\n0.814393 0.434520 0.179805 O\n0.747298 0.877979 0.828627 O\n0.297016 0.247305 0.322161 O\n0.235687 0.114444 0.790491 O\n0.252702 0.122021 0.171373 O\n0.273481 0.000182 0.867914 O\n0.290826 0.882827 0.317264 O\n0.772974 0.119553 0.888034 O\n0.276470 0.434668 0.685831 O\n0.206594 0.614251 0.894250 O\n0.272974 0.380447 0.611966 O\n0.223530 0.934668 0.185831 O\n0.303393 0.502398 0.137013 O\n0.727026 0.619553 0.388034 O\n0.471969 0.635861 0.842284 O\n0.709174 0.117173 0.682736 O\n0.479261 0.495753 0.801064 O\n0.777029 0.125031 0.288976 O\n0.995889 0.363195 0.660188 O\n0.702984 0.752695 0.677839 O\n0.196607 0.002398 0.637013 O\n0.776470 0.065332 0.814169 O\n0.276752 0.019066 0.248513 O\n0.776752 0.480934 0.251487 O\n0.314393 0.065480 0.320195 O\n0.226519 0.500182 0.367914 O\n0.528031 0.364139 0.157716 O\n0.723530 0.565332 0.314169 O\n0.293406 0.114251 0.394250 O\n0.021328 0.488153 0.304140 O\n0.797016 0.252695 0.177839 O\n0.504111 0.863195 0.160188 O\n0.726519 0.999818 0.132086 O\n0.202984 0.747305 0.822161 O\n0.227026 0.880447 0.111966 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0591444456892707,
"density_atomic": 0.04317646779414221,
"volume": 3798.365368420666,
"volume_molar": 13.947738357645434,
"formula_full": "Rb56 Si40 O68",
"formula_reduced": "Rb14Si10O17",
"formula_anonymous": "A10B14C17",
"energy": -967.14364855,
"energy_per_atom": -5.897217369207317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.42764855,
"band_gap": 1.4386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.863000Z",
"spacegroup": 14
},
{
"id": "mp-1199409",
"created_at": "2022-09-04T14:39:35.247946Z",
"structure_string": "Si8 B4 P4 H112 C36\n1.0\n15.846284 0.000000 0.000000\n0.000000 9.431222 0.000000\n0.000000 3.990554 12.968297\nSi B P H C\n8 4 4 112 36\ndirect\n0.362307 0.192111 0.812996 Si\n0.862307 0.807889 0.687004 Si\n0.637693 0.807889 0.187004 Si\n0.137693 0.192111 0.312996 Si\n0.222008 0.455360 0.762670 Si\n0.722008 0.544640 0.737330 Si\n0.777992 0.544640 0.237330 Si\n0.277992 0.455360 0.262670 Si\n0.169302 0.045446 0.704387 B\n0.669302 0.954554 0.795613 B\n0.830698 0.954554 0.295613 B\n0.330698 0.045446 0.204387 B\n0.167635 0.114272 0.824036 P\n0.667635 0.885728 0.675964 P\n0.832365 0.885728 0.175964 P\n0.332365 0.114272 0.324036 P\n0.108746 0.961783 0.715142 H\n0.608746 0.038217 0.784858 H\n0.891254 0.038217 0.284858 H\n0.391254 0.961783 0.215142 H\n0.236001 0.981169 0.705097 H\n0.736001 0.018831 0.794903 H\n0.763999 0.018831 0.294903 H\n0.263999 0.981169 0.205097 H\n0.161120 0.154380 0.630017 H\n0.661120 0.845620 0.869983 H\n0.838880 0.845620 0.369983 H\n0.338880 0.154380 0.130017 H\n0.248386 0.247256 0.915497 H\n0.748386 0.752744 0.584503 H\n0.751614 0.752744 0.084503 H\n0.251614 0.247256 0.415497 H\n0.166651 0.992770 0.012580 H\n0.666651 0.007230 0.487420 H\n0.833349 0.007230 0.987420 H\n0.333349 0.992770 0.512580 H\n0.226966 0.890340 0.944876 H\n0.726966 0.109660 0.555124 H\n0.773034 0.109660 0.055124 H\n0.273034 0.890340 0.444876 H\n0.114880 0.890626 0.937791 H\n0.614880 0.109374 0.562209 H\n0.885120 0.109374 0.062209 H\n0.385120 0.890626 0.437791 H\n0.018550 0.096263 0.839067 H\n0.518550 0.903737 0.660933 H\n0.981450 0.903737 0.160933 H\n0.481450 0.096263 0.339067 H\n0.047313 0.280822 0.770366 H\n0.547313 0.719178 0.729634 H\n0.952687 0.719178 0.229634 H\n0.452687 0.280822 0.270366 H\n0.056200 0.218333 0.908724 H\n0.556200 0.781667 0.591276 H\n0.943800 0.781667 0.091276 H\n0.443800 0.218333 0.408724 H\n0.455468 0.193306 0.666725 H\n0.955468 0.806694 0.833275 H\n0.544532 0.806694 0.333275 H\n0.044532 0.193306 0.166725 H\n0.393054 0.356554 0.633326 H\n0.893054 0.643446 0.866674 H\n0.606946 0.643446 0.366674 H\n0.106946 0.356554 0.133326 H\n0.347468 0.184356 0.631393 H\n0.847468 0.815644 0.868607 H\n0.652532 0.815644 0.368607 H\n0.152532 0.184356 0.131393 H\n0.424407 0.255931 0.963739 H\n0.924407 0.744069 0.536261 H\n0.575593 0.744069 0.036261 H\n0.075593 0.255931 0.463739 H\n0.442670 0.404883 0.849130 H\n0.942670 0.595117 0.650870 H\n0.557330 0.595117 0.150870 H\n0.057330 0.404883 0.349130 H\n0.501217 0.237237 0.873352 H\n0.001217 0.762763 0.626648 H\n0.498783 0.762763 0.126648 H\n0.998783 0.237237 0.373352 H\n0.448909 0.969664 0.863374 H\n0.948909 0.030336 0.636626 H\n0.551091 0.030336 0.136626 H\n0.051091 0.969664 0.363374 H\n0.343999 0.917411 0.841425 H\n0.843999 0.082589 0.658575 H\n0.656001 0.082589 0.158575 H\n0.156001 0.917411 0.341425 H\n0.370648 0.959331 0.958761 H\n0.870648 0.040669 0.541239 H\n0.629352 0.040669 0.041239 H\n0.129352 0.959331 0.458761 H\n0.163530 0.516906 0.917132 H\n0.663530 0.483094 0.582868 H\n0.836470 0.483094 0.082868 H\n0.336470 0.516906 0.417132 H\n0.079276 0.484526 0.839441 H\n0.579276 0.515474 0.660559 H\n0.920724 0.515474 0.160559 H\n0.420724 0.484526 0.339441 H\n0.138260 0.651957 0.799192 H\n0.638260 0.348043 0.700808 H\n0.861740 0.348043 0.200808 H\n0.361740 0.651957 0.299192 H\n0.368378 0.556314 0.707503 H\n0.868378 0.443686 0.792497 H\n0.631622 0.443686 0.292497 H\n0.131622 0.556314 0.207503 H\n0.339004 0.584650 0.827554 H\n0.839004 0.415350 0.672446 H\n0.660996 0.415350 0.172446 H\n0.160996 0.584650 0.327554 H\n0.292560 0.693831 0.711004 H\n0.792560 0.306169 0.788996 H\n0.707440 0.306169 0.288996 H\n0.207440 0.693831 0.211004 H\n0.173804 0.600603 0.588497 H\n0.673804 0.399397 0.911503 H\n0.826196 0.399397 0.411503 H\n0.326196 0.600603 0.088497 H\n0.122321 0.425449 0.625866 H\n0.622321 0.574551 0.874134 H\n0.877679 0.574551 0.374134 H\n0.377679 0.425449 0.125866 H\n0.228401 0.437864 0.583149 H\n0.728401 0.562136 0.916851 H\n0.771599 0.562136 0.416851 H\n0.271599 0.437864 0.083149 H\n0.248004 0.250278 0.833231 C\n0.748004 0.749722 0.666769 C\n0.751996 0.749722 0.166769 C\n0.251996 0.250278 0.333231 C\n0.170234 0.958193 0.942009 C\n0.670234 0.041807 0.557991 C\n0.829766 0.041807 0.057991 C\n0.329766 0.958193 0.442009 C\n0.062707 0.186566 0.837504 C\n0.562707 0.813434 0.662496 C\n0.937293 0.813434 0.162496 C\n0.437293 0.186566 0.337504 C\n0.391598 0.236777 0.672366 C\n0.891598 0.763223 0.827634 C\n0.608402 0.763223 0.327634 C\n0.108402 0.236777 0.172366 C\n0.438802 0.283887 0.880860 C\n0.938802 0.716113 0.619140 C\n0.561198 0.716113 0.119140 C\n0.061198 0.283887 0.380860 C\n0.381665 0.989084 0.875113 C\n0.881665 0.010916 0.624887 C\n0.618335 0.010916 0.124887 C\n0.118335 0.989084 0.375113 C\n0.142759 0.531870 0.837335 C\n0.642759 0.468130 0.662665 C\n0.857241 0.468130 0.162665 C\n0.357241 0.531870 0.337335 C\n0.315594 0.581907 0.751881 C\n0.815594 0.418093 0.748119 C\n0.684406 0.418093 0.248119 C\n0.184406 0.581907 0.251881 C\n0.182745 0.481451 0.627674 C\n0.682745 0.518549 0.872326 C\n0.817255 0.518549 0.372326 C\n0.317255 0.481451 0.127674 C\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-P-Si",
"density": 0.8028890567861128,
"density_atomic": 0.08461853399247089,
"volume": 1938.1096819119111,
"volume_molar": 7.116810556580704,
"formula_full": "Si8 B4 P4 H112 C36",
"formula_reduced": "Si2BPH28C9",
"formula_anonymous": "ABC2D9E28",
"energy": -836.37869655,
"energy_per_atom": -5.099870100914634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -836.37869655,
"band_gap": 5.16,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.280000Z",
"spacegroup": 14
},
{
"id": "mp-685353",
"created_at": "2022-09-04T14:39:29.806198Z",
"structure_string": "Bi60 P4 O100\n1.0\n15.516008 -7.313125 0.000000\n15.516008 7.313125 0.000000\n12.069130 0.000000 12.188701\nBi P O\n60 4 100\ndirect\n0.272929 0.117643 0.420866 Bi\n0.200097 0.022784 0.722438 Bi\n0.516030 0.173403 0.321066 Bi\n0.412651 0.112507 0.607189 Bi\n0.207290 0.076577 0.907839 Bi\n0.696196 0.200989 0.353419 Bi\n0.505123 0.013090 0.812550 Bi\n0.472736 0.318285 0.618453 Bi\n0.976533 0.112306 0.317600 Bi\n0.750776 0.094799 0.599769 Bi\n0.409742 0.207993 0.915425 Bi\n0.717655 0.017460 0.870785 Bi\n0.719244 0.373658 0.518489 Bi\n0.994163 0.154684 0.503797 Bi\n0.612587 0.308837 0.816821 Bi\n0.420866 0.272929 0.117643 Bi\n0.921914 0.098764 0.790434 Bi\n0.897647 0.393484 0.556327 Bi\n0.722438 0.200097 0.022784 Bi\n0.679169 0.514822 0.815660 Bi\n0.173403 0.321066 0.516030 Bi\n0.969594 0.279403 0.801938 Bi\n0.607189 0.412651 0.112507 Bi\n0.907839 0.207290 0.076577 Bi\n0.917361 0.569122 0.718061 Bi\n0.200989 0.353419 0.696196 Bi\n0.812550 0.505123 0.013090 Bi\n0.618453 0.472736 0.318285 Bi\n0.112306 0.317600 0.976533 Bi\n0.094799 0.599769 0.750776 Bi\n0.915425 0.409742 0.207993 Bi\n0.870785 0.717655 0.017460 Bi\n0.373658 0.518489 0.719244 Bi\n0.154684 0.503797 0.994163 Bi\n0.816821 0.612587 0.308837 Bi\n0.117643 0.420866 0.272929 Bi\n0.098764 0.790434 0.921914 Bi\n0.393484 0.556327 0.897647 Bi\n0.022784 0.722438 0.200097 Bi\n0.815660 0.679169 0.514822 Bi\n0.321066 0.516030 0.173403 Bi\n0.279403 0.801938 0.969594 Bi\n0.112507 0.607189 0.412651 Bi\n0.076577 0.907839 0.207290 Bi\n0.569122 0.718061 0.917361 Bi\n0.353419 0.696196 0.200989 Bi\n0.013090 0.812550 0.505123 Bi\n0.318285 0.618453 0.472736 Bi\n0.317600 0.976533 0.112306 Bi\n0.599769 0.750776 0.094799 Bi\n0.207993 0.915425 0.409742 Bi\n0.017460 0.870785 0.717655 Bi\n0.518489 0.719244 0.373658 Bi\n0.503797 0.994163 0.154684 Bi\n0.308837 0.816821 0.612587 Bi\n0.790434 0.921914 0.098764 Bi\n0.556327 0.897647 0.393484 Bi\n0.514822 0.815660 0.679169 Bi\n0.801938 0.969594 0.279403 Bi\n0.718061 0.917361 0.569122 Bi\n0.200143 0.200143 0.200143 P\n0.400179 0.400179 0.400179 P\n0.599984 0.599984 0.599984 P\n0.799544 0.799544 0.799544 P\n0.074535 0.074535 0.074535 O\n0.164840 0.164840 0.164840 O\n0.037070 0.039758 0.443482 O\n0.443482 0.037070 0.039758 O\n0.268398 0.094609 0.271838 O\n0.281174 0.281174 0.281174 O\n0.445516 0.070472 0.330463 O\n0.273913 0.160185 0.517940 O\n0.650399 0.030971 0.275231 O\n0.838138 0.108005 0.108315 O\n0.108005 0.108315 0.838138 O\n0.365151 0.365151 0.365151 O\n0.243845 0.243892 0.634303 O\n0.634303 0.243845 0.243892 O\n0.671607 0.057659 0.427646 O\n0.470462 0.295103 0.470163 O\n0.867525 0.129994 0.248353 O\n0.382208 0.126396 0.739437 O\n0.637342 0.041900 0.638524 O\n0.323132 0.074194 0.951630 O\n0.828533 0.074551 0.452836 O\n0.480364 0.480364 0.480364 O\n0.645321 0.268924 0.530627 O\n0.521585 0.143911 0.782961 O\n0.471714 0.358208 0.717715 O\n0.852712 0.229451 0.475880 O\n0.094609 0.271838 0.268398 O\n0.271838 0.268398 0.094609 O\n0.928401 0.042658 0.672800 O\n0.545202 0.181242 0.921846 O\n0.564932 0.564932 0.564932 O\n0.439382 0.437961 0.842036 O\n0.842036 0.439382 0.437961 O\n0.755730 0.116468 0.874004 O\n0.875842 0.250381 0.626971 O\n0.670479 0.494580 0.669746 O\n0.070472 0.330463 0.445516 O\n0.580208 0.320403 0.949907 O\n0.850145 0.224418 0.850447 O\n0.517940 0.273913 0.160185 O\n0.030971 0.275231 0.650399 O\n0.680791 0.680791 0.680791 O\n0.849777 0.470525 0.729793 O\n0.721570 0.345357 0.984466 O\n0.671524 0.556629 0.919817 O\n0.057659 0.427646 0.671607 O\n0.295103 0.470163 0.470462 O\n0.470163 0.470462 0.295103 O\n0.129994 0.248353 0.867525 O\n0.739437 0.382208 0.126396 O\n0.764779 0.764779 0.764779 O\n0.638524 0.637342 0.041900 O\n0.041900 0.638524 0.637342 O\n0.951630 0.323132 0.074194 O\n0.074551 0.452836 0.828533 O\n0.871488 0.694655 0.868626 O\n0.268924 0.530627 0.645321 O\n0.782961 0.521585 0.143911 O\n0.039758 0.443482 0.037070 O\n0.717715 0.471714 0.358208 O\n0.229451 0.475880 0.852712 O\n0.878196 0.878196 0.878196 O\n0.042658 0.672800 0.928401 O\n0.921846 0.545202 0.181242 O\n0.874004 0.755730 0.116468 O\n0.250381 0.626971 0.875842 O\n0.494580 0.669746 0.670479 O\n0.669746 0.670479 0.494580 O\n0.330463 0.445516 0.070472 O\n0.949907 0.580208 0.320403 O\n0.945981 0.945981 0.945981 O\n0.850447 0.850145 0.224418 O\n0.224418 0.850447 0.850145 O\n0.160185 0.517940 0.273913 O\n0.275231 0.650399 0.030971 O\n0.108315 0.838138 0.108005 O\n0.470525 0.729793 0.849777 O\n0.984466 0.721570 0.345357 O\n0.243892 0.634303 0.243845 O\n0.919817 0.671524 0.556629 O\n0.427646 0.671607 0.057659 O\n0.248353 0.867525 0.129994 O\n0.126396 0.739437 0.382208 O\n0.074194 0.951630 0.323132 O\n0.452836 0.828533 0.074551 O\n0.694655 0.868626 0.871488 O\n0.868626 0.871488 0.694655 O\n0.530627 0.645321 0.268924 O\n0.143911 0.782961 0.521585 O\n0.358208 0.717715 0.471714 O\n0.475880 0.852712 0.229451 O\n0.672800 0.928401 0.042658 O\n0.181242 0.921846 0.545202 O\n0.437961 0.842036 0.439382 O\n0.116468 0.874004 0.755730 O\n0.626971 0.875842 0.250381 O\n0.320403 0.949907 0.580208 O\n0.729793 0.849777 0.470525 O\n0.345357 0.984466 0.721570 O\n0.556629 0.919817 0.671524 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 8.562078142737068,
"density_atomic": 0.05928890606826851,
"volume": 2766.116140027299,
"volume_molar": 10.15728094740992,
"formula_full": "Bi60 P4 O100",
"formula_reduced": "Bi15PO25",
"formula_anonymous": "AB15C25",
"energy": -1036.94975475,
"energy_per_atom": -6.3228643582317074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.24975475,
"band_gap": 2.092199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 146
},
{
"id": "mp-1213443",
"created_at": "2022-09-04T14:47:38.035915Z",
"structure_string": "Nd8 N48 O108\n1.0\n13.415445 0.000000 0.000000\n0.000000 13.415445 0.000000\n-0.000000 -0.000000 13.415445\nNd N O\n8 48 108\ndirect\n0.047865 0.047865 0.047865 Nd\n0.452135 0.952135 0.547865 Nd\n0.952135 0.547865 0.452135 Nd\n0.797865 0.297865 0.202135 Nd\n0.547865 0.452135 0.952135 Nd\n0.702135 0.702135 0.702135 Nd\n0.297865 0.202135 0.797865 Nd\n0.202135 0.797865 0.297865 Nd\n0.093137 0.383038 0.386566 N\n0.406863 0.616962 0.886566 N\n0.906863 0.883038 0.113434 N\n0.386566 0.093137 0.383038 N\n0.133038 0.343137 0.863434 N\n0.593137 0.116962 0.613434 N\n0.886566 0.406863 0.616962 N\n0.366962 0.656863 0.363434 N\n0.113434 0.906863 0.883038 N\n0.633038 0.156863 0.136566 N\n0.613434 0.593137 0.116962 N\n0.866962 0.843137 0.636566 N\n0.383038 0.386566 0.093137 N\n0.843137 0.636566 0.866962 N\n0.883038 0.113434 0.906863 N\n0.656863 0.363434 0.366962 N\n0.116962 0.613434 0.593137 N\n0.343137 0.863434 0.133038 N\n0.616962 0.886566 0.406863 N\n0.156863 0.136566 0.633038 N\n0.863434 0.133038 0.343137 N\n0.363434 0.366962 0.656863 N\n0.636566 0.866962 0.843137 N\n0.136566 0.633038 0.156863 N\n0.125000 0.205374 0.455374 N\n0.375000 0.794626 0.955374 N\n0.875000 0.705374 0.044626 N\n0.455374 0.125000 0.205374 N\n0.955374 0.375000 0.794626 N\n0.625000 0.294626 0.544626 N\n0.544626 0.625000 0.294626 N\n0.044626 0.875000 0.705374 N\n0.205374 0.455374 0.125000 N\n0.705374 0.044626 0.875000 N\n0.294626 0.544626 0.625000 N\n0.794626 0.955374 0.375000 N\n0.125000 0.009408 0.259408 N\n0.375000 0.990592 0.759408 N\n0.875000 0.509408 0.240592 N\n0.259408 0.125000 0.009408 N\n0.759408 0.375000 0.990592 N\n0.625000 0.490592 0.740592 N\n0.740592 0.625000 0.490592 N\n0.240592 0.875000 0.509408 N\n0.009408 0.259408 0.125000 N\n0.509408 0.240592 0.875000 N\n0.490592 0.740592 0.625000 N\n0.990592 0.759408 0.375000 N\n0.125000 0.940358 0.190358 O\n0.375000 0.059642 0.690358 O\n0.875000 0.440358 0.309642 O\n0.190358 0.125000 0.940358 O\n0.690358 0.375000 0.059642 O\n0.625000 0.559642 0.809642 O\n0.809642 0.625000 0.559642 O\n0.309642 0.875000 0.440358 O\n0.940358 0.190358 0.125000 O\n0.440358 0.309642 0.875000 O\n0.559642 0.809642 0.625000 O\n0.059642 0.690358 0.375000 O\n0.029613 0.373502 0.455623 O\n0.470387 0.626498 0.955623 O\n0.970387 0.873502 0.044377 O\n0.455623 0.029613 0.373502 O\n0.123502 0.279613 0.794377 O\n0.529613 0.126498 0.544377 O\n0.955623 0.470387 0.626498 O\n0.376498 0.720387 0.294377 O\n0.044377 0.970387 0.873502 O\n0.623502 0.220387 0.205623 O\n0.544377 0.529613 0.126498 O\n0.876498 0.779613 0.705623 O\n0.373502 0.455623 0.029613 O\n0.779613 0.705623 0.876498 O\n0.873502 0.044377 0.970387 O\n0.720387 0.294377 0.376498 O\n0.126498 0.544377 0.529613 O\n0.279613 0.794377 0.123502 O\n0.626498 0.955623 0.470387 O\n0.220387 0.205623 0.623502 O\n0.794377 0.123502 0.279613 O\n0.294377 0.376498 0.720387 O\n0.705623 0.876498 0.779613 O\n0.205623 0.623502 0.220387 O\n0.097293 0.462641 0.337582 O\n0.402707 0.537359 0.837582 O\n0.902707 0.962641 0.162418 O\n0.337582 0.097293 0.462641 O\n0.212641 0.347293 0.912418 O\n0.597293 0.037359 0.662418 O\n0.837582 0.402707 0.537359 O\n0.287359 0.652707 0.412418 O\n0.162418 0.902707 0.962641 O\n0.712641 0.152707 0.087582 O\n0.662418 0.597293 0.037359 O\n0.787359 0.847293 0.587582 O\n0.462641 0.337582 0.097293 O\n0.847293 0.587582 0.787359 O\n0.962641 0.162418 0.902707 O\n0.652707 0.412418 0.287359 O\n0.037359 0.662418 0.597293 O\n0.347293 0.912418 0.212641 O\n0.537359 0.837582 0.402707 O\n0.152707 0.087582 0.712641 O\n0.912418 0.212641 0.347293 O\n0.412418 0.287359 0.652707 O\n0.587582 0.787359 0.847293 O\n0.087582 0.712641 0.152707 O\n0.153118 0.311191 0.365701 O\n0.346882 0.688809 0.865701 O\n0.846882 0.811191 0.134299 O\n0.365701 0.153118 0.311191 O\n0.061191 0.403118 0.884299 O\n0.653118 0.188809 0.634299 O\n0.865701 0.346882 0.688809 O\n0.438809 0.596882 0.384299 O\n0.134299 0.846882 0.811191 O\n0.561191 0.096882 0.115701 O\n0.634299 0.653118 0.188809 O\n0.938809 0.903118 0.615701 O\n0.311191 0.365701 0.153118 O\n0.903118 0.615701 0.938809 O\n0.811191 0.134299 0.846882 O\n0.596882 0.384299 0.438809 O\n0.188809 0.634299 0.653118 O\n0.403118 0.884299 0.061191 O\n0.688809 0.865701 0.346882 O\n0.096882 0.115701 0.561191 O\n0.884299 0.061191 0.403118 O\n0.384299 0.438809 0.596882 O\n0.615701 0.938809 0.903118 O\n0.115701 0.561191 0.096882 O\n0.085005 0.090839 0.239451 O\n0.414995 0.909161 0.739451 O\n0.914995 0.590839 0.260549 O\n0.239451 0.085005 0.090839 O\n0.840839 0.335005 0.010549 O\n0.585005 0.409161 0.760549 O\n0.739451 0.414995 0.909161 O\n0.659161 0.664995 0.510549 O\n0.260549 0.914995 0.590839 O\n0.340839 0.164995 0.989451 O\n0.760549 0.585005 0.409161 O\n0.159161 0.835005 0.489451 O\n0.090839 0.239451 0.085005 O\n0.835005 0.489451 0.159161 O\n0.590839 0.260549 0.914995 O\n0.664995 0.510549 0.659161 O\n0.409161 0.760549 0.585005 O\n0.335005 0.010549 0.840839 O\n0.909161 0.739451 0.414995 O\n0.164995 0.989451 0.340839 O\n0.010549 0.840839 0.335005 O\n0.510549 0.659161 0.664995 O\n0.489451 0.159161 0.835005 O\n0.989451 0.340839 0.164995 O\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Nd",
"N",
"O"
],
"chemical_system": "N-Nd-O",
"density": 2.444414385473768,
"density_atomic": 0.06792483603223116,
"volume": 2414.4335059149794,
"volume_molar": 8.865889285536769,
"formula_full": "Nd8 N48 O108",
"formula_reduced": "Nd2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1099.04260127,
"energy_per_atom": -6.7014792760365856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.84660127,
"band_gap": 2.5043,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.423000Z",
"spacegroup": 213
},
{
"id": "mp-649470",
"created_at": "2022-09-04T14:44:53.298861Z",
"structure_string": "K12 Nd8 N36 O108\n1.0\n13.710116 0.000000 0.000000\n0.000000 13.710116 0.000000\n0.000000 0.000000 13.710116\nK Nd N O\n12 8 36 108\ndirect\n0.875000 0.811816 0.561816 K\n0.438184 0.375000 0.688184 K\n0.375000 0.688184 0.438184 K\n0.311816 0.938184 0.125000 K\n0.561816 0.875000 0.811816 K\n0.188184 0.061816 0.625000 K\n0.061816 0.625000 0.188184 K\n0.125000 0.311816 0.938184 K\n0.688184 0.438184 0.375000 K\n0.625000 0.188184 0.061816 K\n0.811816 0.561816 0.875000 K\n0.938184 0.125000 0.311816 K\n0.050108 0.449892 0.550108 Nd\n0.550108 0.050108 0.449892 Nd\n0.449892 0.550108 0.050108 Nd\n0.300108 0.300108 0.300108 Nd\n0.949892 0.949892 0.949892 Nd\n0.800108 0.199892 0.699892 Nd\n0.199892 0.699892 0.800108 Nd\n0.699892 0.800108 0.199892 Nd\n0.098635 0.086681 0.861156 N\n0.401365 0.913319 0.361156 N\n0.901365 0.586681 0.638844 N\n0.413319 0.138844 0.598635 N\n0.486154 0.763846 0.125000 N\n0.875000 0.986154 0.736154 N\n0.111156 0.836681 0.651365 N\n0.388844 0.163319 0.151365 N\n0.651365 0.111156 0.836681 N\n0.163319 0.151365 0.388844 N\n0.611156 0.663319 0.348635 N\n0.836681 0.651365 0.111156 N\n0.736154 0.875000 0.986154 N\n0.086681 0.861156 0.098635 N\n0.375000 0.513846 0.263846 N\n0.986154 0.736154 0.875000 N\n0.263846 0.375000 0.513846 N\n0.361156 0.401365 0.913319 N\n0.913319 0.361156 0.401365 N\n0.888844 0.336681 0.848635 N\n0.236154 0.625000 0.013846 N\n0.763846 0.125000 0.486154 N\n0.598635 0.413319 0.138844 N\n0.625000 0.013846 0.236154 N\n0.513846 0.263846 0.375000 N\n0.861156 0.098635 0.086681 N\n0.013846 0.236154 0.625000 N\n0.125000 0.486154 0.763846 N\n0.138844 0.598635 0.413319 N\n0.336681 0.848635 0.888844 N\n0.638844 0.901365 0.586681 N\n0.848635 0.888844 0.336681 N\n0.663319 0.348635 0.611156 N\n0.348635 0.611156 0.663319 N\n0.151365 0.388844 0.163319 N\n0.586681 0.638844 0.901365 N\n0.502563 0.675078 0.918822 O\n0.992548 0.153101 0.656906 O\n0.197216 0.375000 0.447216 O\n0.140403 0.197823 0.310998 O\n0.408029 0.572526 0.606287 O\n0.091971 0.427474 0.106287 O\n0.846899 0.156906 0.507452 O\n0.596899 0.242548 0.406906 O\n0.947823 0.609597 0.560998 O\n0.310998 0.140403 0.197823 O\n0.060998 0.552177 0.390403 O\n0.331178 0.574922 0.747437 O\n0.177474 0.658029 0.356287 O\n0.810998 0.359597 0.802177 O\n0.052177 0.109597 0.939002 O\n0.175078 0.581178 0.497437 O\n0.802177 0.810998 0.359597 O\n0.492548 0.346899 0.343094 O\n0.843094 0.007452 0.653101 O\n0.841971 0.643713 0.677474 O\n0.052784 0.802784 0.875000 O\n0.158029 0.143713 0.822526 O\n0.302784 0.625000 0.947216 O\n0.822526 0.158029 0.143713 O\n0.689002 0.640403 0.302177 O\n0.609597 0.560998 0.947823 O\n0.560998 0.947823 0.609597 O\n0.831178 0.925078 0.252563 O\n0.802784 0.875000 0.052784 O\n0.927474 0.393713 0.908029 O\n0.507452 0.846899 0.156906 O\n0.893713 0.591971 0.072526 O\n0.497437 0.175078 0.581178 O\n0.447216 0.197216 0.375000 O\n0.572526 0.606287 0.408029 O\n0.742548 0.093094 0.403101 O\n0.106287 0.091971 0.427474 O\n0.257452 0.593094 0.096899 O\n0.918822 0.502563 0.675078 O\n0.593094 0.096899 0.257452 O\n0.697823 0.189002 0.859597 O\n0.947216 0.302784 0.625000 O\n0.346899 0.343094 0.492548 O\n0.552784 0.697216 0.125000 O\n0.925078 0.252563 0.831178 O\n0.096899 0.257452 0.593094 O\n0.906906 0.903101 0.757452 O\n0.406906 0.596899 0.242548 O\n0.322526 0.341971 0.856287 O\n0.640403 0.302177 0.689002 O\n0.752563 0.668822 0.074922 O\n0.625000 0.947216 0.302784 O\n0.242548 0.406906 0.596899 O\n0.081178 0.002563 0.824922 O\n0.153101 0.656906 0.992548 O\n0.143713 0.822526 0.158029 O\n0.856287 0.322526 0.341971 O\n0.156906 0.507452 0.846899 O\n0.591971 0.072526 0.893713 O\n0.072526 0.893713 0.591971 O\n0.658029 0.356287 0.177474 O\n0.403101 0.742548 0.093094 O\n0.668822 0.074922 0.752563 O\n0.252563 0.831178 0.925078 O\n0.197823 0.310998 0.140403 O\n0.939002 0.052177 0.109597 O\n0.302177 0.689002 0.640403 O\n0.447823 0.890403 0.439002 O\n0.074922 0.752563 0.668822 O\n0.359597 0.802177 0.810998 O\n0.824922 0.081178 0.002563 O\n0.341971 0.856287 0.322526 O\n0.606287 0.408029 0.572526 O\n0.581178 0.497437 0.175078 O\n0.390403 0.060998 0.552177 O\n0.643713 0.677474 0.841971 O\n0.125000 0.552784 0.697216 O\n0.393713 0.908029 0.927474 O\n0.425078 0.247437 0.168822 O\n0.418822 0.997437 0.324922 O\n0.656906 0.992548 0.153101 O\n0.109597 0.939002 0.052177 O\n0.908029 0.927474 0.393713 O\n0.757452 0.906906 0.903101 O\n0.574922 0.747437 0.331178 O\n0.997437 0.324922 0.418822 O\n0.324922 0.418822 0.997437 O\n0.903101 0.757452 0.906906 O\n0.677474 0.841971 0.643713 O\n0.427474 0.106287 0.091971 O\n0.007452 0.653101 0.843094 O\n0.002563 0.824922 0.081178 O\n0.675078 0.918822 0.502563 O\n0.168822 0.425078 0.247437 O\n0.343094 0.492548 0.346899 O\n0.653101 0.843094 0.007452 O\n0.247437 0.168822 0.425078 O\n0.375000 0.447216 0.197216 O\n0.189002 0.859597 0.697823 O\n0.875000 0.052784 0.802784 O\n0.552177 0.390403 0.060998 O\n0.890403 0.439002 0.447823 O\n0.439002 0.447823 0.890403 O\n0.093094 0.403101 0.742548 O\n0.697216 0.125000 0.552784 O\n0.747437 0.331178 0.574922 O\n0.356287 0.177474 0.658029 O\n0.859597 0.697823 0.189002 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"Nd",
"N",
"O"
],
"chemical_system": "K-N-Nd-O",
"density": 2.484179574509619,
"density_atomic": 0.06363857701209999,
"volume": 2577.0532230602466,
"volume_molar": 9.463034911756393,
"formula_full": "K12 Nd8 N36 O108",
"formula_reduced": "K3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1126.97060767,
"energy_per_atom": -6.871771997987804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.77460767,
"band_gap": 3.3546,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.839000Z",
"spacegroup": 212
},
{
"id": "mp-667380",
"created_at": "2022-09-04T14:44:00.105525Z",
"structure_string": "Rb12 Nd8 N36 O108\n1.0\n13.918758 0.000000 0.000000\n0.000000 13.918758 0.000000\n0.000000 0.000000 13.918758\nRb Nd N O\n12 8 36 108\ndirect\n0.875000 0.804025 0.554025 Rb\n0.554025 0.875000 0.804025 Rb\n0.304025 0.945975 0.125000 Rb\n0.945975 0.125000 0.304025 Rb\n0.695975 0.445975 0.375000 Rb\n0.125000 0.304025 0.945975 Rb\n0.054025 0.625000 0.195975 Rb\n0.804025 0.554025 0.875000 Rb\n0.195975 0.054025 0.625000 Rb\n0.375000 0.695975 0.445975 Rb\n0.445975 0.375000 0.695975 Rb\n0.625000 0.195975 0.054025 Rb\n0.444398 0.555602 0.055602 Nd\n0.305602 0.305602 0.305602 Nd\n0.555602 0.055602 0.444398 Nd\n0.944398 0.944398 0.944398 Nd\n0.805602 0.194398 0.694398 Nd\n0.694398 0.805602 0.194398 Nd\n0.194398 0.694398 0.805602 Nd\n0.055602 0.444398 0.555602 Nd\n0.732808 0.875000 0.982808 N\n0.075850 0.861357 0.095349 N\n0.361357 0.404651 0.924150 N\n0.325850 0.845349 0.888643 N\n0.345349 0.611357 0.674150 N\n0.875000 0.982808 0.732808 N\n0.674150 0.345349 0.611357 N\n0.625000 0.017192 0.232808 N\n0.638643 0.904651 0.575850 N\n0.482808 0.767192 0.125000 N\n0.138643 0.595349 0.424150 N\n0.017192 0.232808 0.625000 N\n0.845349 0.888643 0.325850 N\n0.375000 0.517192 0.267192 N\n0.125000 0.482808 0.767192 N\n0.174150 0.154651 0.388643 N\n0.904651 0.575850 0.638643 N\n0.404651 0.924150 0.361357 N\n0.924150 0.361357 0.404651 N\n0.982808 0.732808 0.875000 N\n0.654651 0.111357 0.825850 N\n0.517192 0.267192 0.375000 N\n0.095349 0.075850 0.861357 N\n0.767192 0.125000 0.482808 N\n0.611357 0.674150 0.345349 N\n0.888643 0.325850 0.845349 N\n0.232808 0.625000 0.017192 N\n0.575850 0.638643 0.904651 N\n0.154651 0.388643 0.174150 N\n0.388643 0.174150 0.154651 N\n0.825850 0.654651 0.111357 N\n0.267192 0.375000 0.517192 N\n0.595349 0.424150 0.138643 N\n0.861357 0.095349 0.075850 N\n0.424150 0.138643 0.595349 N\n0.111357 0.825850 0.654651 N\n0.842784 0.630027 0.673535 O\n0.423535 0.119973 0.092784 O\n0.925290 0.243506 0.826917 O\n0.453750 0.899854 0.435519 O\n0.245245 0.403818 0.599828 O\n0.006494 0.324710 0.423083 O\n0.130027 0.826465 0.157216 O\n0.150172 0.653818 0.995245 O\n0.849828 0.153818 0.504755 O\n0.375000 0.451627 0.201627 O\n0.064481 0.546250 0.399854 O\n0.953750 0.600146 0.564481 O\n0.173083 0.425290 0.256494 O\n0.592784 0.076465 0.880027 O\n0.326917 0.574710 0.756494 O\n0.403818 0.599828 0.245245 O\n0.074710 0.743506 0.673083 O\n0.092784 0.423535 0.119973 O\n0.495245 0.349828 0.346182 O\n0.399854 0.064481 0.546250 O\n0.576465 0.619973 0.407216 O\n0.673083 0.074710 0.743506 O\n0.796250 0.814481 0.350146 O\n0.425290 0.256494 0.173083 O\n0.814481 0.350146 0.796250 O\n0.493506 0.675290 0.923083 O\n0.423083 0.006494 0.324710 O\n0.548373 0.701627 0.125000 O\n0.099828 0.254755 0.596182 O\n0.175290 0.576917 0.506494 O\n0.400172 0.745245 0.096182 O\n0.576917 0.506494 0.175290 O\n0.650172 0.846182 0.004755 O\n0.625000 0.951627 0.298373 O\n0.564481 0.953750 0.600146 O\n0.869973 0.326465 0.342784 O\n0.153818 0.504755 0.849828 O\n0.875000 0.048373 0.798373 O\n0.380027 0.907216 0.923535 O\n0.506494 0.175290 0.576917 O\n0.369973 0.173535 0.657216 O\n0.600146 0.564481 0.953750 O\n0.899854 0.435519 0.453750 O\n0.157216 0.130027 0.826465 O\n0.630027 0.673535 0.842784 O\n0.407216 0.576465 0.619973 O\n0.993506 0.824710 0.076917 O\n0.675290 0.923083 0.493506 O\n0.619973 0.407216 0.576465 O\n0.349828 0.346182 0.495245 O\n0.048373 0.798373 0.875000 O\n0.076917 0.993506 0.824710 O\n0.907216 0.923535 0.380027 O\n0.824710 0.076917 0.993506 O\n0.703750 0.185519 0.850146 O\n0.935519 0.046250 0.100146 O\n0.826465 0.157216 0.130027 O\n0.599828 0.245245 0.403818 O\n0.701627 0.125000 0.548373 O\n0.342784 0.869973 0.326465 O\n0.203750 0.314481 0.149854 O\n0.185519 0.850146 0.703750 O\n0.649854 0.296250 0.685519 O\n0.451627 0.201627 0.375000 O\n0.119973 0.092784 0.423535 O\n0.756494 0.326917 0.574710 O\n0.995245 0.150172 0.653818 O\n0.296250 0.685519 0.649854 O\n0.004755 0.650172 0.846182 O\n0.504755 0.849828 0.153818 O\n0.346182 0.495245 0.349828 O\n0.546250 0.399854 0.064481 O\n0.798373 0.875000 0.048373 O\n0.125000 0.548373 0.701627 O\n0.903818 0.900172 0.754755 O\n0.923083 0.493506 0.675290 O\n0.900172 0.754755 0.903818 O\n0.850146 0.703750 0.185519 O\n0.657216 0.369973 0.173535 O\n0.350146 0.796250 0.814481 O\n0.743506 0.673083 0.074710 O\n0.201627 0.375000 0.451627 O\n0.826917 0.925290 0.243506 O\n0.173535 0.657216 0.369973 O\n0.149854 0.203750 0.314481 O\n0.673535 0.842784 0.630027 O\n0.298373 0.625000 0.951627 O\n0.435519 0.453750 0.899854 O\n0.596182 0.099828 0.254755 O\n0.880027 0.592784 0.076465 O\n0.745245 0.096182 0.400172 O\n0.314481 0.149854 0.203750 O\n0.923535 0.380027 0.907216 O\n0.685519 0.649854 0.296250 O\n0.243506 0.826917 0.925290 O\n0.951627 0.298373 0.625000 O\n0.754755 0.903818 0.900172 O\n0.574710 0.756494 0.326917 O\n0.653818 0.995245 0.150172 O\n0.254755 0.596182 0.099828 O\n0.096182 0.400172 0.745245 O\n0.324710 0.423083 0.006494 O\n0.256494 0.173083 0.425290 O\n0.046250 0.100146 0.935519 O\n0.326465 0.342784 0.869973 O\n0.846182 0.004755 0.650172 O\n0.076465 0.880027 0.592784 O\n0.100146 0.935519 0.046250 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"N",
"O"
],
"chemical_system": "N-Nd-O-Rb",
"density": 2.7167906709607785,
"density_atomic": 0.060819437064497654,
"volume": 2696.506378809157,
"volume_molar": 9.901671325260137,
"formula_full": "Rb12 Nd8 N36 O108",
"formula_reduced": "Rb3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.56552327,
"energy_per_atom": -6.863204410182927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.36952327,
"band_gap": 3.3452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.444000Z",
"spacegroup": 212
}
]
}