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=11464",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11462",
"results": [
{
"id": "mp-1195356",
"created_at": "2022-09-04T14:42:04.385659Z",
"structure_string": "Ge8 Bi8 N8 O56\n1.0\n5.184860 0.000000 0.000000\n0.000000 12.279126 0.000000\n0.000000 0.000000 19.166028\nGe Bi N O\n8 8 8 56\ndirect\n0.458954 0.175408 0.689897 Ge\n0.041046 0.675408 0.310103 Ge\n0.958954 0.824592 0.810103 Ge\n0.541046 0.324592 0.189897 Ge\n0.541046 0.824592 0.310103 Ge\n0.958954 0.324592 0.689897 Ge\n0.041046 0.175408 0.189897 Ge\n0.458954 0.675408 0.810103 Ge\n0.577636 0.082715 0.331344 Bi\n0.922364 0.582715 0.668656 Bi\n0.077636 0.917285 0.168656 Bi\n0.422364 0.417285 0.831344 Bi\n0.422364 0.917285 0.668656 Bi\n0.077636 0.417285 0.331344 Bi\n0.922364 0.082715 0.831344 Bi\n0.577636 0.582715 0.168656 Bi\n0.391417 0.623735 0.581777 N\n0.108583 0.123735 0.418223 N\n0.891417 0.376265 0.918223 N\n0.608583 0.876265 0.081777 N\n0.608583 0.376265 0.418223 N\n0.891417 0.876265 0.581777 N\n0.108583 0.623735 0.081777 N\n0.391417 0.123735 0.918223 N\n0.854934 0.287666 0.221671 O\n0.645066 0.787666 0.778329 O\n0.354934 0.712334 0.278329 O\n0.145066 0.212334 0.721671 O\n0.145066 0.712334 0.778329 O\n0.354934 0.212334 0.221671 O\n0.645066 0.287666 0.721671 O\n0.854934 0.787666 0.278329 O\n0.591535 0.055059 0.727388 O\n0.908465 0.555059 0.272612 O\n0.091535 0.944941 0.772612 O\n0.408465 0.444941 0.227388 O\n0.408465 0.944941 0.272612 O\n0.091535 0.444941 0.727388 O\n0.908465 0.055059 0.227388 O\n0.591535 0.555059 0.772612 O\n0.422754 0.145079 0.598882 O\n0.077246 0.645079 0.401118 O\n0.922754 0.854921 0.901118 O\n0.577246 0.354921 0.098882 O\n0.577246 0.854921 0.401118 O\n0.922754 0.354921 0.598882 O\n0.077246 0.145079 0.098882 O\n0.422754 0.645079 0.901118 O\n0.190046 0.570658 0.563838 O\n0.309954 0.070658 0.436162 O\n0.690046 0.429342 0.936162 O\n0.809954 0.929342 0.063838 O\n0.809954 0.429342 0.436162 O\n0.690046 0.929342 0.563838 O\n0.309954 0.570658 0.063838 O\n0.190046 0.070658 0.936162 O\n0.074150 0.858958 0.542932 O\n0.425850 0.358958 0.457068 O\n0.574150 0.141042 0.957068 O\n0.925850 0.641042 0.042932 O\n0.925850 0.141042 0.457068 O\n0.574150 0.641042 0.542932 O\n0.425850 0.858958 0.042932 O\n0.074150 0.358958 0.957068 O\n0.603852 0.341918 0.353076 O\n0.896148 0.841918 0.646924 O\n0.103852 0.658082 0.146924 O\n0.396148 0.158082 0.853076 O\n0.396148 0.658082 0.646924 O\n0.103852 0.158082 0.353076 O\n0.896148 0.341918 0.853076 O\n0.603852 0.841918 0.146924 O\n0.762898 0.945366 0.385421 O\n0.737102 0.445366 0.614579 O\n0.262898 0.054634 0.114579 O\n0.237102 0.554634 0.885421 O\n0.237102 0.054634 0.614579 O\n0.262898 0.554634 0.385421 O\n0.737102 0.945366 0.885421 O\n0.762898 0.445366 0.114579 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ge",
"Bi",
"N",
"O"
],
"chemical_system": "Bi-Ge-N-O",
"density": 4.437731790023133,
"density_atomic": 0.06556217892537818,
"volume": 1220.2156992227901,
"volume_molar": 9.185388372851833,
"formula_full": "Ge8 Bi8 N8 O56",
"formula_reduced": "GeBiNO7",
"formula_anonymous": "ABCD7",
"energy": -498.78436696,
"energy_per_atom": -6.234804587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.74436696,
"band_gap": 2.1807,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.129000Z",
"spacegroup": 61
},
{
"id": "mp-1177546",
"created_at": "2022-09-04T14:42:07.208293Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.747751 0.000000 0.000000\n0.000000 8.699167 0.000000\n0.000000 0.261685 12.290696\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.904530 0.173493 0.447236 Li\n0.296672 0.172600 0.507043 Li\n0.226840 0.041335 0.927685 Li\n0.726840 0.958665 0.072315 Li\n0.796672 0.827400 0.492957 Li\n0.404530 0.826507 0.552764 Li\n0.595854 0.667338 0.947694 Li\n0.203058 0.663101 0.009896 Li\n0.274854 0.539114 0.425867 Li\n0.774854 0.460886 0.574133 Li\n0.703057 0.336899 0.990104 Li\n0.095854 0.332662 0.052306 Li\n0.957098 0.503135 0.360527 Mn\n0.035251 0.503815 0.853370 Mn\n0.457098 0.496865 0.639473 Mn\n0.535251 0.496185 0.146630 Mn\n0.468099 0.003115 0.360207 V\n0.543008 0.002737 0.861321 V\n0.968099 0.996885 0.639793 V\n0.043008 0.997263 0.138679 V\n0.752667 0.210691 0.242669 P\n0.611364 0.145510 0.602627 P\n0.902059 0.146709 0.898142 P\n0.111364 0.854490 0.397373 P\n0.402059 0.853291 0.101858 P\n0.252667 0.789309 0.757331 P\n0.751977 0.710092 0.745839 P\n0.596564 0.645354 0.405961 P\n0.888104 0.643542 0.109644 P\n0.096564 0.354646 0.594039 P\n0.388104 0.356458 0.890356 P\n0.251977 0.289908 0.254161 P\n0.136751 0.200753 0.182831 O\n0.327828 0.184035 0.341793 O\n0.406364 0.181202 0.913102 O\n0.101136 0.175342 0.592798 O\n0.641445 0.134054 0.323629 O\n0.585627 0.101030 0.721890 O\n0.777648 0.101514 0.568316 O\n0.024290 0.099890 0.986626 O\n0.740444 0.093109 0.936182 O\n0.834316 0.083522 0.179011 O\n0.950030 0.081978 0.790267 O\n0.491043 0.058882 0.532288 O\n0.991043 0.941118 0.467712 O\n0.450030 0.918022 0.209733 O\n0.334316 0.916478 0.820989 O\n0.240444 0.906891 0.063818 O\n0.277648 0.898486 0.431684 O\n0.524290 0.900110 0.013374 O\n0.085627 0.898970 0.278110 O\n0.141445 0.865946 0.676371 O\n0.601136 0.824658 0.407202 O\n0.906364 0.818798 0.086898 O\n0.827828 0.815965 0.658207 O\n0.636751 0.799247 0.817169 O\n0.366125 0.700293 0.685588 O\n0.174764 0.685235 0.845800 O\n0.094831 0.678848 0.417615 O\n0.394725 0.673507 0.099109 O\n0.864593 0.641927 0.831580 O\n0.901705 0.612853 0.233085 O\n0.471706 0.601991 0.495008 O\n0.721087 0.600163 0.072802 O\n0.757082 0.596651 0.444942 O\n0.673466 0.580888 0.684268 O\n0.545160 0.578245 0.300261 O\n0.009833 0.553673 0.045960 O\n0.509833 0.446327 0.954040 O\n0.045160 0.421755 0.699739 O\n0.173466 0.419112 0.315732 O\n0.257082 0.403349 0.555058 O\n0.971706 0.398009 0.504992 O\n0.221087 0.399837 0.927198 O\n0.401705 0.387147 0.766915 O\n0.364593 0.358073 0.168420 O\n0.894725 0.326493 0.900891 O\n0.594831 0.321152 0.582385 O\n0.674764 0.314765 0.154200 O\n0.866125 0.299707 0.314412 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9231523108093684,
"density_atomic": 0.08553412743275053,
"volume": 935.2991887699839,
"volume_molar": 7.040629209358317,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.84533693,
"energy_per_atom": -7.623066711625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.39733693,
"band_gap": 0.6126999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9989986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.097000Z",
"spacegroup": 4
},
{
"id": "mp-1203894",
"created_at": "2022-09-04T14:42:02.721995Z",
"structure_string": "Ho4 P8 H28 O40\n1.0\n7.336473 0.000000 0.000000\n0.000000 10.105844 0.000000\n0.000000 0.000000 11.326056\nHo P H O\n4 8 28 40\ndirect\n0.750000 0.247986 0.250000 Ho\n0.750000 0.252014 0.750000 Ho\n0.250000 0.752014 0.750000 Ho\n0.250000 0.747986 0.250000 Ho\n0.911195 0.532214 0.422939 P\n0.911195 0.967786 0.577061 P\n0.588805 0.532214 0.077061 P\n0.588805 0.967786 0.922939 P\n0.088805 0.467786 0.577061 P\n0.088805 0.032214 0.422939 P\n0.411195 0.467786 0.922939 P\n0.411195 0.032214 0.077061 P\n0.562742 0.943513 0.268915 H\n0.562742 0.556487 0.731086 H\n0.937258 0.943513 0.231085 H\n0.937258 0.556487 0.768914 H\n0.437258 0.056487 0.731086 H\n0.437258 0.443513 0.268915 H\n0.062742 0.056487 0.768914 H\n0.062742 0.443513 0.231085 H\n0.806446 0.750000 0.500000 H\n0.693554 0.750000 0.000000 H\n0.193554 0.250000 0.500000 H\n0.306446 0.250000 0.000000 H\n0.524322 0.628879 0.425660 H\n0.524322 0.871121 0.574340 H\n0.975678 0.628879 0.074340 H\n0.975678 0.871121 0.925660 H\n0.475678 0.371121 0.574340 H\n0.475678 0.128879 0.425660 H\n0.024322 0.371121 0.925660 H\n0.024322 0.128879 0.074340 H\n0.645741 0.834608 0.348415 H\n0.645741 0.665392 0.651585 H\n0.854259 0.834608 0.151585 H\n0.854259 0.665392 0.848415 H\n0.354259 0.165392 0.651585 H\n0.354259 0.334608 0.348415 H\n0.145741 0.165392 0.848415 H\n0.145741 0.334608 0.151585 H\n0.455060 0.589573 0.168234 O\n0.455060 0.910427 0.831766 O\n0.044940 0.589573 0.331766 O\n0.044940 0.910427 0.668234 O\n0.544940 0.410427 0.831766 O\n0.544940 0.089573 0.168234 O\n0.955060 0.410427 0.668234 O\n0.955060 0.089573 0.331766 O\n0.722717 0.636966 0.027563 O\n0.722717 0.863034 0.972437 O\n0.777283 0.636966 0.472437 O\n0.777283 0.863034 0.527563 O\n0.277283 0.363034 0.972437 O\n0.277283 0.136966 0.027563 O\n0.222717 0.363034 0.527563 O\n0.222717 0.136966 0.472437 O\n0.554715 0.848014 0.287027 O\n0.554715 0.651986 0.712973 O\n0.945285 0.848014 0.212973 O\n0.945285 0.651986 0.787027 O\n0.445285 0.151986 0.712973 O\n0.445285 0.348014 0.287027 O\n0.054715 0.151986 0.787027 O\n0.054715 0.348014 0.212973 O\n0.188721 0.907455 0.385253 O\n0.188721 0.592545 0.614747 O\n0.311279 0.907455 0.114747 O\n0.311279 0.592545 0.885253 O\n0.811279 0.092545 0.614747 O\n0.811279 0.407455 0.385253 O\n0.688721 0.092545 0.885253 O\n0.688721 0.407455 0.114747 O\n0.403646 0.617157 0.387709 O\n0.403646 0.882843 0.612291 O\n0.096354 0.617157 0.112291 O\n0.096354 0.882843 0.887709 O\n0.596354 0.382843 0.612291 O\n0.596354 0.117157 0.387709 O\n0.903646 0.382843 0.887709 O\n0.903646 0.117157 0.112291 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ho",
"P",
"H",
"O"
],
"chemical_system": "H-Ho-O-P",
"density": 3.115922783681981,
"density_atomic": 0.09526894785120897,
"volume": 839.7279680777413,
"volume_molar": 6.32120002984118,
"formula_full": "Ho4 P8 H28 O40",
"formula_reduced": "HoP2H7O10",
"formula_anonymous": "AB2C7D10",
"energy": -500.12490565,
"energy_per_atom": -6.251561320625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.64490565000006,
"band_gap": 0.0655999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9923643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.087000Z",
"spacegroup": 52
},
{
"id": "mp-558487",
"created_at": "2022-09-04T14:42:04.374441Z",
"structure_string": "Gd4 P20 O56\n1.0\n9.064242 0.000000 0.000000\n0.000000 8.856843 0.000000\n0.000000 0.093058 13.062973\nGd P O\n4 20 56\ndirect\n0.688349 0.722798 0.998828 Gd\n0.188349 0.277202 0.501172 Gd\n0.311651 0.277202 0.001172 Gd\n0.811651 0.722798 0.498828 Gd\n0.004660 0.506860 0.298645 P\n0.755078 0.316182 0.500136 P\n0.502547 0.994456 0.172053 P\n0.049909 0.771133 0.164032 P\n0.002547 0.005544 0.327947 P\n0.244922 0.683818 0.499864 P\n0.255078 0.683818 0.999864 P\n0.950091 0.228867 0.835968 P\n0.504660 0.493140 0.201355 P\n0.546128 0.244261 0.664998 P\n0.497453 0.005544 0.827947 P\n0.453872 0.755739 0.335002 P\n0.549909 0.228867 0.335968 P\n0.953872 0.244261 0.164998 P\n0.495340 0.506860 0.798645 P\n0.744922 0.316182 0.000136 P\n0.046128 0.755739 0.835002 P\n0.997453 0.994456 0.672053 P\n0.450091 0.771133 0.664032 P\n0.995340 0.493140 0.701355 P\n0.580093 0.131203 0.755533 O\n0.115581 0.083656 0.620814 O\n0.810887 0.470456 0.995641 O\n0.314238 0.790679 0.589730 O\n0.917881 0.093671 0.761426 O\n0.903506 0.767811 0.114817 O\n0.594741 0.777151 0.389867 O\n0.417881 0.906329 0.738574 O\n0.073758 0.593875 0.789116 O\n0.690204 0.222091 0.598882 O\n0.583143 0.288942 0.999707 O\n0.383901 0.411690 0.147944 O\n0.384419 0.083656 0.120814 O\n0.377322 0.079866 0.886761 O\n0.096494 0.232189 0.885183 O\n0.926242 0.406125 0.210884 O\n0.122678 0.079866 0.386761 O\n0.310887 0.529544 0.504359 O\n0.882939 0.585921 0.646738 O\n0.116099 0.411690 0.647944 O\n0.426242 0.593875 0.289116 O\n0.117061 0.414079 0.353262 O\n0.403506 0.232189 0.385183 O\n0.582119 0.093671 0.261426 O\n0.403974 0.625039 0.727159 O\n0.416857 0.711058 0.000293 O\n0.094741 0.222849 0.110133 O\n0.080093 0.868797 0.744467 O\n0.689113 0.470456 0.495641 O\n0.809796 0.222091 0.098882 O\n0.905259 0.777151 0.889867 O\n0.190204 0.777909 0.901118 O\n0.596494 0.767811 0.614817 O\n0.814238 0.209321 0.910270 O\n0.189113 0.529544 0.004359 O\n0.309796 0.777909 0.401118 O\n0.573758 0.406125 0.710884 O\n0.919907 0.131203 0.255533 O\n0.615581 0.916344 0.879186 O\n0.616099 0.588310 0.852056 O\n0.685762 0.209321 0.410270 O\n0.185762 0.790679 0.089730 O\n0.617061 0.585921 0.146738 O\n0.884419 0.916344 0.379186 O\n0.596026 0.374961 0.272841 O\n0.877322 0.920134 0.613239 O\n0.382939 0.414079 0.853262 O\n0.096026 0.625039 0.227159 O\n0.883901 0.588310 0.352056 O\n0.405259 0.222849 0.610133 O\n0.083143 0.711058 0.500293 O\n0.903974 0.374961 0.772841 O\n0.916857 0.288942 0.499707 O\n0.419907 0.868797 0.244467 O\n0.622678 0.920134 0.113239 O\n0.082119 0.906329 0.238574 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Gd",
"P",
"O"
],
"chemical_system": "Gd-O-P",
"density": 3.3955557213179803,
"density_atomic": 0.07628471351364649,
"volume": 1048.702896232138,
"volume_molar": 7.8942955706620115,
"formula_full": "Gd4 P20 O56",
"formula_reduced": "GdP5O14",
"formula_anonymous": "AB5C14",
"energy": -666.8205429,
"energy_per_atom": -8.33525678625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -628.3485429,
"band_gap": 3.1654,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.604000Z",
"spacegroup": 14
},
{
"id": "mp-677573",
"created_at": "2022-09-04T14:42:04.592547Z",
"structure_string": "Na4 Ca8 Mg8 As12 O48\n1.0\n-6.261193 6.261193 6.263493\n6.261193 -6.261193 6.263493\n6.261193 6.261193 -6.263493\nNa Ca Mg As O\n4 8 8 12 48\ndirect\n0.750000 0.750000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.125000 0.752307 0.127307 Ca\n0.002307 0.875000 0.627307 Ca\n0.125000 0.252307 0.627307 Ca\n0.502307 0.875000 0.127307 Ca\n0.625000 0.997693 0.872693 Ca\n0.247693 0.375000 0.372693 Ca\n0.625000 0.497693 0.372693 Ca\n0.747693 0.375000 0.872693 Ca\n0.375000 0.625000 0.750000 Mg\n0.875000 0.125000 0.250000 Mg\n0.875000 0.125000 0.750000 Mg\n0.375000 0.125000 0.250000 Mg\n0.375000 0.125000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.375000 0.625000 0.250000 Mg\n0.875000 0.625000 0.750000 Mg\n0.250000 0.750000 0.500000 As\n0.625000 0.749856 0.624856 As\n0.250144 0.875000 0.875144 As\n0.750144 0.875000 0.375144 As\n0.125000 0.000144 0.375144 As\n0.000000 0.000000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.999856 0.375000 0.124856 As\n0.625000 0.249856 0.124856 As\n0.499856 0.375000 0.624856 As\n0.125000 0.500144 0.875144 As\n0.500000 0.500000 0.000000 As\n0.068676 0.731324 0.738560 O\n0.281092 0.739903 0.350943 O\n0.269389 0.640886 0.057628 O\n0.069851 0.718908 0.458811 O\n0.769389 0.711762 0.628504 O\n0.788238 0.730611 0.371496 O\n0.981324 0.818676 0.238560 O\n0.166742 0.038238 0.557628 O\n0.288238 0.916742 0.057628 O\n0.268676 0.007237 0.337352 O\n0.489903 0.638960 0.958811 O\n0.669884 0.931324 0.662648 O\n0.968908 0.819851 0.958811 O\n0.568676 0.830116 0.337352 O\n0.890886 0.019389 0.557628 O\n0.388960 0.930149 0.649057 O\n0.757237 0.919884 0.238560 O\n0.580116 0.742763 0.761440 O\n0.083258 0.140886 0.371496 O\n0.257237 0.018676 0.837352 O\n0.180149 0.138960 0.149057 O\n0.861040 0.010097 0.041189 O\n0.359114 0.416742 0.628504 O\n0.989903 0.031092 0.850943 O\n0.760097 0.218908 0.649057 O\n0.390886 0.833258 0.871496 O\n0.888960 0.239903 0.458811 O\n0.569851 0.111040 0.350943 O\n0.492763 0.231324 0.662648 O\n0.666742 0.109114 0.128504 O\n0.169884 0.507237 0.738560 O\n0.992763 0.330116 0.261440 O\n0.361040 0.319851 0.850943 O\n0.859114 0.230611 0.942372 O\n0.181324 0.419884 0.162648 O\n0.781092 0.430149 0.541189 O\n0.080116 0.318676 0.837352 O\n0.260097 0.611040 0.541189 O\n0.481324 0.242763 0.162648 O\n0.461762 0.333258 0.442372 O\n0.583258 0.211762 0.942372 O\n0.768676 0.431324 0.261440 O\n0.961762 0.519389 0.128504 O\n0.980611 0.538238 0.871496 O\n0.680149 0.531092 0.041189 O\n0.468908 0.510097 0.149057 O\n0.480611 0.609114 0.442372 O\n0.681324 0.518676 0.761440 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Mg",
"As",
"O"
],
"chemical_system": "As-Ca-Mg-Na-O",
"density": 3.8446693999766595,
"density_atomic": 0.0814515244897335,
"volume": 982.1792839504624,
"volume_molar": 7.393527374382117,
"formula_full": "Na4 Ca8 Mg8 As12 O48",
"formula_reduced": "NaCa2Mg2(AsO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -530.9384913399999,
"energy_per_atom": -6.6367311417499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.96249134,
"band_gap": 2.9898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.495000Z",
"spacegroup": 142
},
{
"id": "mp-5444",
"created_at": "2022-09-04T14:42:04.973126Z",
"structure_string": "Y12 Ga20 O48\n1.0\n-6.215554 6.215554 6.215554\n6.215554 -6.215554 6.215554\n6.215554 6.215554 -6.215554\nY Ga O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Y\n0.875000 0.625000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.250000 0.875000 0.625000 Y\n0.750000 0.625000 0.875000 Y\n0.625000 0.250000 0.875000 Y\n0.125000 0.250000 0.375000 Y\n0.125000 0.375000 0.750000 Y\n0.375000 0.125000 0.250000 Y\n0.750000 0.125000 0.375000 Y\n0.250000 0.375000 0.125000 Y\n0.375000 0.750000 0.125000 Y\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.125000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.528276 0.404963 0.822585 O\n0.822584 0.528276 0.404963 O\n0.794309 0.876688 0.971724 O\n0.417621 0.095037 0.623312 O\n0.876688 0.404963 0.082379 O\n0.677415 0.082379 0.705691 O\n0.822584 0.794309 0.417621 O\n0.404963 0.822584 0.528276 O\n0.623312 0.705691 0.528276 O\n0.417621 0.822584 0.794309 O\n0.404963 0.082379 0.876688 O\n0.095037 0.971724 0.677415 O\n0.971724 0.677415 0.095037 O\n0.794309 0.417621 0.822585 O\n0.528276 0.623312 0.705691 O\n0.705691 0.528276 0.623312 O\n0.082379 0.876688 0.404963 O\n0.971724 0.794309 0.876688 O\n0.082379 0.705691 0.677415 O\n0.376688 0.294309 0.471724 O\n0.623312 0.417621 0.095037 O\n0.095037 0.623312 0.417621 O\n0.705691 0.677415 0.082379 O\n0.677415 0.095037 0.971724 O\n0.471724 0.595037 0.177415 O\n0.177415 0.471724 0.595037 O\n0.205691 0.123312 0.028276 O\n0.582379 0.904963 0.376688 O\n0.123312 0.595037 0.917621 O\n0.322584 0.917621 0.294309 O\n0.177415 0.205691 0.582379 O\n0.595037 0.177415 0.471724 O\n0.322585 0.904963 0.028276 O\n0.294309 0.322584 0.917621 O\n0.904963 0.376688 0.582379 O\n0.123312 0.028276 0.205691 O\n0.376688 0.582379 0.904963 O\n0.917621 0.294309 0.322585 O\n0.028276 0.205691 0.123312 O\n0.917621 0.123312 0.595037 O\n0.294309 0.471724 0.376688 O\n0.471724 0.376688 0.294309 O\n0.205691 0.582379 0.177415 O\n0.028276 0.322584 0.904963 O\n0.904963 0.028276 0.322585 O\n0.595037 0.917621 0.123312 O\n0.582379 0.177415 0.205691 O\n0.876688 0.971724 0.794309 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Y",
"Ga",
"O"
],
"chemical_system": "Ga-O-Y",
"density": 5.582878228312625,
"density_atomic": 0.08328954008060493,
"volume": 960.5047635342755,
"volume_molar": 7.230368608317403,
"formula_full": "Y12 Ga20 O48",
"formula_reduced": "Y3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -612.37328554,
"energy_per_atom": -7.65466606925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.39728554,
"band_gap": 3.3529000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.479000Z",
"spacegroup": 230
},
{
"id": "mp-769171",
"created_at": "2022-09-04T14:42:02.335384Z",
"structure_string": "Si16 Ge16 O48\n1.0\n5.420948 0.000000 0.000000\n0.000000 9.432472 0.000000\n0.000000 0.000000 20.061840\nSi Ge O\n16 16 48\ndirect\n0.734376 0.349614 0.002867 Si\n0.234376 0.150386 0.002867 Si\n0.515218 0.348941 0.247691 Si\n0.015218 0.151059 0.247691 Si\n0.515218 0.848941 0.252309 Si\n0.015218 0.651059 0.252309 Si\n0.734376 0.849614 0.497133 Si\n0.234376 0.650386 0.497133 Si\n0.765624 0.349614 0.502867 Si\n0.265624 0.150386 0.502867 Si\n0.984782 0.348941 0.747691 Si\n0.484782 0.151059 0.747691 Si\n0.984782 0.848941 0.752309 Si\n0.484782 0.651059 0.752309 Si\n0.765624 0.849614 0.997133 Si\n0.265624 0.650386 0.997133 Si\n0.633030 0.084597 0.124789 Ge\n0.133030 0.415403 0.124789 Ge\n0.629213 0.598128 0.125391 Ge\n0.129213 0.901872 0.125391 Ge\n0.129213 0.401872 0.374609 Ge\n0.629213 0.098128 0.374609 Ge\n0.133030 0.915403 0.375211 Ge\n0.633030 0.584597 0.375211 Ge\n0.366970 0.415403 0.624789 Ge\n0.866970 0.084597 0.624789 Ge\n0.370787 0.901872 0.625391 Ge\n0.870787 0.598128 0.625391 Ge\n0.370787 0.401872 0.874609 Ge\n0.870787 0.098128 0.874609 Ge\n0.366970 0.915403 0.875211 Ge\n0.866970 0.584597 0.875211 Ge\n0.970901 0.238554 0.005522 O\n0.470901 0.261446 0.005522 O\n0.784005 0.936778 0.067763 O\n0.284005 0.563222 0.067763 O\n0.778842 0.454751 0.066715 O\n0.278842 0.045249 0.066715 O\n0.484534 0.940466 0.183405 O\n0.984534 0.559534 0.183405 O\n0.980246 0.051125 0.181427 O\n0.480246 0.448875 0.181427 O\n0.780877 0.263983 0.245648 O\n0.280877 0.236017 0.245648 O\n0.280877 0.736017 0.254352 O\n0.780877 0.763983 0.254352 O\n0.980246 0.551125 0.318573 O\n0.480246 0.948875 0.318573 O\n0.484534 0.440466 0.316595 O\n0.984534 0.059534 0.316595 O\n0.778842 0.954751 0.433285 O\n0.278842 0.545249 0.433285 O\n0.784005 0.436778 0.432237 O\n0.284005 0.063222 0.432237 O\n0.470901 0.761446 0.494478 O\n0.970901 0.738554 0.494478 O\n0.029099 0.261446 0.505522 O\n0.529099 0.238554 0.505522 O\n0.715995 0.936778 0.567763 O\n0.215995 0.563222 0.567763 O\n0.721158 0.454751 0.566715 O\n0.221158 0.045249 0.566715 O\n0.015466 0.940466 0.683405 O\n0.515466 0.559534 0.683405 O\n0.519754 0.051125 0.681427 O\n0.019754 0.448875 0.681427 O\n0.219123 0.236017 0.745648 O\n0.719123 0.263983 0.745648 O\n0.219123 0.736017 0.754352 O\n0.719123 0.763983 0.754352 O\n0.519754 0.551125 0.818573 O\n0.019754 0.948875 0.818573 O\n0.015466 0.440466 0.816595 O\n0.515466 0.059534 0.816595 O\n0.721158 0.954751 0.933285 O\n0.221158 0.545249 0.933285 O\n0.715995 0.436778 0.932237 O\n0.215995 0.063222 0.932237 O\n0.029099 0.761446 0.994478 O\n0.529099 0.738554 0.994478 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Si",
"Ge",
"O"
],
"chemical_system": "Ge-O-Si",
"density": 3.851924206836593,
"density_atomic": 0.07798632557701848,
"volume": 1025.8208654925386,
"volume_molar": 7.722047058176368,
"formula_full": "Si16 Ge16 O48",
"formula_reduced": "SiGeO3",
"formula_anonymous": "ABC3",
"energy": -596.46734799,
"energy_per_atom": -7.455841849875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.49134799,
"band_gap": 2.8185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.009000Z",
"spacegroup": 61
},
{
"id": "mp-23806",
"created_at": "2022-09-04T14:42:08.337338Z",
"structure_string": "Ba8 As8 H24 O40\n1.0\n7.982275 0.000000 0.000000\n0.000000 8.787074 0.000000\n0.000000 0.000000 14.888556\nBa As H O\n8 8 24 40\ndirect\n0.136069 0.184393 0.417478 Ba\n0.636069 0.315607 0.582522 Ba\n0.863931 0.684393 0.082522 Ba\n0.363931 0.815607 0.917478 Ba\n0.863931 0.815607 0.582522 Ba\n0.363931 0.684393 0.417478 Ba\n0.136069 0.315607 0.917478 Ba\n0.636069 0.184393 0.082522 Ba\n0.649822 0.062020 0.385293 As\n0.149822 0.437980 0.614707 As\n0.350178 0.562020 0.114707 As\n0.850178 0.937980 0.885293 As\n0.350178 0.937980 0.614707 As\n0.850178 0.562020 0.385293 As\n0.649822 0.437980 0.885293 As\n0.149822 0.062020 0.114707 As\n0.901205 0.400484 0.225824 H\n0.401205 0.099516 0.774176 H\n0.098795 0.900484 0.274176 H\n0.598795 0.599516 0.725824 H\n0.098795 0.599516 0.774176 H\n0.598795 0.900484 0.225824 H\n0.901205 0.099516 0.725824 H\n0.401205 0.400484 0.274176 H\n0.949015 0.322275 0.131840 H\n0.449015 0.177725 0.868160 H\n0.050985 0.822275 0.368160 H\n0.550985 0.677725 0.631840 H\n0.050985 0.677725 0.868160 H\n0.550985 0.822275 0.131840 H\n0.949015 0.177725 0.631840 H\n0.449015 0.322275 0.368160 H\n0.774340 0.259807 0.309167 H\n0.274340 0.240193 0.690833 H\n0.225660 0.759807 0.190833 H\n0.725660 0.740193 0.809167 H\n0.225660 0.740193 0.690833 H\n0.725660 0.759807 0.309167 H\n0.774340 0.240193 0.809167 H\n0.274340 0.259807 0.190833 H\n0.377734 0.097580 0.839962 O\n0.877734 0.402420 0.160038 O\n0.622266 0.597580 0.660038 O\n0.122266 0.902420 0.339962 O\n0.622266 0.902420 0.160038 O\n0.122266 0.597580 0.839962 O\n0.377734 0.402420 0.339962 O\n0.877734 0.097580 0.660038 O\n0.489554 0.163251 0.433148 O\n0.989554 0.336749 0.566852 O\n0.510446 0.663251 0.066852 O\n0.010446 0.836749 0.933148 O\n0.510446 0.836749 0.566852 O\n0.010446 0.663251 0.433148 O\n0.489554 0.336749 0.933148 O\n0.989554 0.163251 0.066852 O\n0.814763 0.056382 0.457855 O\n0.314763 0.443618 0.542145 O\n0.185237 0.556382 0.042145 O\n0.685237 0.943618 0.957855 O\n0.185237 0.943618 0.542145 O\n0.685237 0.556382 0.457855 O\n0.814763 0.443618 0.957855 O\n0.314763 0.056382 0.042145 O\n0.590243 0.889798 0.341888 O\n0.090243 0.610202 0.658112 O\n0.409757 0.389798 0.158112 O\n0.909757 0.110202 0.841888 O\n0.409757 0.110202 0.658112 O\n0.909757 0.389798 0.341888 O\n0.590243 0.610202 0.841888 O\n0.090243 0.889798 0.158112 O\n0.710643 0.166993 0.287269 O\n0.210643 0.333007 0.712731 O\n0.289357 0.666993 0.212731 O\n0.789357 0.833007 0.787269 O\n0.289357 0.833007 0.712731 O\n0.789357 0.666993 0.287269 O\n0.710643 0.333007 0.787269 O\n0.210643 0.166993 0.212731 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-H-O",
"density": 3.7560728515797375,
"density_atomic": 0.07660664428048328,
"volume": 1044.2958408032139,
"volume_molar": 7.861120685499382,
"formula_full": "Ba8 As8 H24 O40",
"formula_reduced": "BaAsH3O5",
"formula_anonymous": "ABC3D5",
"energy": -488.62930683,
"energy_per_atom": -6.107866335375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.14930683,
"band_gap": 3.9765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.699000Z",
"spacegroup": 61
},
{
"id": "mp-1201917",
"created_at": "2022-09-04T14:42:40.220965Z",
"structure_string": "Na18 Sc2 Mo12 O48\n1.0\n7.845438 -7.637842 0.000000\n7.845438 7.637842 0.000000\n0.409699 0.000000 10.941649\nNa Sc Mo O\n18 2 12 48\ndirect\n0.971063 0.524121 0.740945 Na\n0.740945 0.971063 0.524121 Na\n0.524121 0.740945 0.971063 Na\n0.028937 0.475879 0.259055 Na\n0.259055 0.028937 0.475879 Na\n0.475879 0.259055 0.028937 Na\n0.178787 0.734353 0.937673 Na\n0.937673 0.178787 0.734353 Na\n0.734353 0.937673 0.178787 Na\n0.821213 0.265647 0.062327 Na\n0.062327 0.821213 0.265647 Na\n0.265647 0.062327 0.821213 Na\n0.793511 0.325722 0.532958 Na\n0.532958 0.793511 0.325722 Na\n0.325722 0.532958 0.793511 Na\n0.206489 0.674278 0.467042 Na\n0.467042 0.206489 0.674278 Na\n0.674278 0.467042 0.206489 Na\n0.744603 0.744603 0.744603 Sc\n0.255397 0.255397 0.255397 Sc\n0.831819 0.636878 0.446024 Mo\n0.446024 0.831819 0.636878 Mo\n0.636878 0.446024 0.831819 Mo\n0.168181 0.363122 0.553976 Mo\n0.553976 0.168181 0.363122 Mo\n0.363122 0.553976 0.168181 Mo\n0.123349 0.341974 0.960007 Mo\n0.960007 0.123349 0.341974 Mo\n0.341974 0.960007 0.123349 Mo\n0.876651 0.658026 0.039993 Mo\n0.039993 0.876651 0.658026 Mo\n0.658026 0.039993 0.876651 Mo\n0.743757 0.764473 0.390881 O\n0.390881 0.743757 0.764473 O\n0.764473 0.390881 0.743757 O\n0.256243 0.235527 0.609119 O\n0.609119 0.256243 0.235527 O\n0.235527 0.609119 0.256243 O\n0.777783 0.497672 0.388383 O\n0.388383 0.777783 0.497672 O\n0.497672 0.388383 0.777783 O\n0.222217 0.502328 0.611617 O\n0.611617 0.222217 0.502328 O\n0.502328 0.611617 0.222217 O\n0.989565 0.649696 0.397609 O\n0.397609 0.989565 0.649696 O\n0.649696 0.397609 0.989565 O\n0.010435 0.350304 0.602391 O\n0.602391 0.010435 0.350304 O\n0.350304 0.602391 0.010435 O\n0.819328 0.623600 0.613096 O\n0.613096 0.819328 0.623600 O\n0.623600 0.613096 0.819328 O\n0.180672 0.376400 0.386904 O\n0.386904 0.180672 0.376400 O\n0.376400 0.386904 0.180672 O\n0.254384 0.267716 0.893934 O\n0.893934 0.254384 0.267716 O\n0.267716 0.893934 0.254384 O\n0.745616 0.732284 0.106066 O\n0.106066 0.745616 0.732284 O\n0.732284 0.106066 0.745616 O\n0.989271 0.264897 0.919295 O\n0.919295 0.989271 0.264897 O\n0.264897 0.919295 0.989271 O\n0.010729 0.735103 0.080705 O\n0.080705 0.010729 0.735103 O\n0.735103 0.080705 0.010729 O\n0.117296 0.496280 0.900038 O\n0.900038 0.117296 0.496280 O\n0.496280 0.900038 0.117296 O\n0.882704 0.503720 0.099962 O\n0.099962 0.882704 0.503720 O\n0.503720 0.099962 0.882704 O\n0.135118 0.335821 0.127605 O\n0.127605 0.135118 0.335821 O\n0.335821 0.127605 0.135118 O\n0.864882 0.664179 0.872395 O\n0.872395 0.864882 0.664179 O\n0.664179 0.872395 0.864882 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Sc",
"density": 3.068301873245845,
"density_atomic": 0.061008359592711045,
"volume": 1311.2957065896585,
"volume_molar": 9.871009153833231,
"formula_full": "Na18 Sc2 Mo12 O48",
"formula_reduced": "Na9Sc(MoO4)6",
"formula_anonymous": "AB6C9D24",
"energy": -584.1213389,
"energy_per_atom": -7.301516736249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.7213389,
"band_gap": 4.2232,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.973000Z",
"spacegroup": 148
},
{
"id": "mp-1246137",
"created_at": "2022-09-04T14:42:28.862404Z",
"structure_string": "Sr32 Mn16 N32\n1.0\n8.939127 0.000000 1.435922\n0.000000 16.399597 0.000000\n-0.626875 0.000000 11.371979\nSr Mn N\n32 16 32\ndirect\n0.354952 0.750000 0.741776 Sr\n0.645048 0.250000 0.258224 Sr\n0.751116 0.750000 0.335869 Sr\n0.248884 0.250000 0.664131 Sr\n0.023233 0.610977 0.803683 Sr\n0.976767 0.110977 0.196317 Sr\n0.976767 0.389023 0.196317 Sr\n0.023233 0.889023 0.803683 Sr\n0.662082 0.410488 0.481853 Sr\n0.337918 0.910488 0.518147 Sr\n0.337918 0.589512 0.518147 Sr\n0.662082 0.089512 0.481853 Sr\n0.637000 0.250000 0.726687 Sr\n0.363000 0.750000 0.273313 Sr\n0.337270 0.565571 0.947417 Sr\n0.662730 0.065571 0.052583 Sr\n0.662730 0.434429 0.052583 Sr\n0.337270 0.934429 0.947417 Sr\n-0.000000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.299884 0.353381 0.951899 Sr\n0.700116 0.853381 0.048101 Sr\n0.700116 0.646619 0.048101 Sr\n0.299884 0.146619 0.951899 Sr\n0.966987 0.371576 0.786968 Sr\n0.033013 0.871576 0.213032 Sr\n0.033013 0.628424 0.213032 Sr\n0.966987 0.128424 0.786968 Sr\n0.712243 0.621958 0.629046 Sr\n0.287757 0.121958 0.370954 Sr\n0.287757 0.378042 0.370954 Sr\n0.712243 0.878042 0.629046 Sr\n0.996024 0.750000 0.999177 Mn\n0.003976 0.250000 0.000823 Mn\n0.683831 0.543745 0.285506 Mn\n0.316169 0.043745 0.714494 Mn\n0.316169 0.456255 0.714494 Mn\n0.683831 0.956255 0.285506 Mn\n0.900121 0.250000 0.487150 Mn\n0.099879 0.750000 0.512850 Mn\n0.570867 0.459822 0.763734 Mn\n0.429133 0.959822 0.236266 Mn\n0.429133 0.540178 0.236266 Mn\n0.570867 0.040178 0.763734 Mn\n0.507393 0.750000 0.521797 Mn\n0.492607 0.250000 0.478203 Mn\n0.738733 0.250000 0.999022 Mn\n0.261267 0.750000 0.000978 Mn\n0.688640 0.250000 0.492070 N\n0.311360 0.750000 0.507930 N\n0.890241 0.750000 0.884448 N\n0.109759 0.250000 0.115552 N\n0.552658 0.454823 0.286961 N\n0.447342 0.954823 0.713039 N\n0.447342 0.545177 0.713039 N\n0.552658 0.045177 0.286961 N\n0.182512 0.467977 0.836159 N\n0.817488 0.967977 0.163841 N\n0.817488 0.532023 0.163841 N\n0.182512 0.032023 0.836159 N\n0.757705 0.558936 0.420234 N\n0.242295 0.058936 0.579766 N\n0.242295 0.441064 0.579766 N\n0.757705 0.941064 0.420234 N\n0.442643 0.370402 0.746363 N\n0.557357 0.870402 0.253637 N\n0.557357 0.629598 0.253637 N\n0.442643 0.129598 0.746363 N\n0.127132 0.662923 0.995249 N\n0.872868 0.162923 0.004751 N\n0.872868 0.337077 0.004751 N\n0.127132 0.837077 0.995249 N\n0.875843 0.750000 0.133923 N\n0.124157 0.250000 0.866077 N\n0.942930 0.346837 0.411853 N\n0.057070 0.846837 0.588147 N\n0.057070 0.653163 0.588147 N\n0.942930 0.153163 0.411853 N\n0.063374 0.750000 0.363862 N\n0.936626 0.250000 0.636138 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 4.078663858958411,
"density_atomic": 0.04756603744144299,
"volume": 1681.872283317386,
"volume_molar": 12.660589538099872,
"formula_full": "Sr32 Mn16 N32",
"formula_reduced": "Sr2MnN2",
"formula_anonymous": "AB2C2",
"energy": -510.42415684,
"energy_per_atom": -6.380301960500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.87215684,
"band_gap": 0.0232000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9995397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.911000Z",
"spacegroup": 11
},
{
"id": "mp-1179820",
"created_at": "2022-09-04T14:42:24.218397Z",
"structure_string": "Rb8 Te4 H24 Se4 O40\n1.0\n6.796868 0.000000 0.000000\n0.000000 11.961422 0.000000\n0.000000 4.047281 13.386563\nRb Te H Se O\n8 4 24 4 40\ndirect\n0.512929 0.658536 0.645570 Rb\n0.987071 0.158536 0.645570 Rb\n0.999713 0.589727 0.145420 Rb\n0.000287 0.410273 0.854580 Rb\n0.012929 0.841464 0.354430 Rb\n0.500287 0.089727 0.145420 Rb\n0.487071 0.341464 0.354430 Rb\n0.499713 0.910273 0.854580 Rb\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.668490 0.580939 0.439961 H\n0.529096 0.327309 0.932232 H\n0.776978 0.412964 0.640147 H\n0.748174 0.367534 0.106875 H\n0.563580 0.868324 0.395017 H\n0.723022 0.912964 0.640147 H\n0.936420 0.368324 0.395017 H\n0.970904 0.827309 0.932232 H\n0.700907 0.630067 0.864911 H\n0.299093 0.369933 0.135089 H\n0.331510 0.419061 0.560039 H\n0.200907 0.869933 0.135089 H\n0.751826 0.867534 0.106875 H\n0.168490 0.919061 0.560039 H\n0.251826 0.632466 0.893125 H\n0.223022 0.587036 0.359853 H\n0.831510 0.080939 0.439961 H\n0.470904 0.672691 0.067768 H\n0.248174 0.132466 0.893125 H\n0.436420 0.131676 0.604983 H\n0.799093 0.130067 0.864911 H\n0.063580 0.631676 0.604983 H\n0.276978 0.087036 0.359853 H\n0.029096 0.172691 0.067768 H\n0.497891 0.267973 0.747920 Se\n0.502109 0.732027 0.252080 Se\n0.997891 0.232027 0.252080 Se\n0.002109 0.767973 0.747920 Se\n0.881954 0.059541 0.867496 O\n0.118046 0.940459 0.132504 O\n0.642437 0.888270 0.448998 O\n0.618046 0.559541 0.867496 O\n0.759782 0.440403 0.049221 O\n0.075426 0.588621 0.364316 O\n0.974263 0.899934 0.663758 O\n0.142437 0.611730 0.551002 O\n0.262402 0.904188 0.510602 O\n0.265359 0.250958 0.788333 O\n0.442896 0.838429 0.302859 O\n0.737598 0.095812 0.489398 O\n0.474263 0.600066 0.336242 O\n0.429301 0.353197 0.973442 O\n0.570699 0.646803 0.026558 O\n0.765359 0.249042 0.211667 O\n0.734641 0.749042 0.211667 O\n0.929301 0.146803 0.026558 O\n0.070699 0.853197 0.973442 O\n0.240218 0.559597 0.950779 O\n0.846071 0.756929 0.844160 O\n0.357563 0.111730 0.551002 O\n0.740218 0.940403 0.049221 O\n0.237598 0.404188 0.510602 O\n0.424574 0.088621 0.364316 O\n0.525737 0.399934 0.663758 O\n0.857563 0.388270 0.448998 O\n0.234641 0.750958 0.788333 O\n0.557104 0.161571 0.697141 O\n0.381954 0.440459 0.132504 O\n0.575426 0.911379 0.635684 O\n0.025737 0.100066 0.336242 O\n0.346071 0.743071 0.155840 O\n0.762402 0.595812 0.489398 O\n0.153929 0.243071 0.155840 O\n0.057104 0.338429 0.302859 O\n0.653929 0.256929 0.844160 O\n0.259782 0.059597 0.950779 O\n0.924574 0.411379 0.635684 O\n0.942896 0.661571 0.697141 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Rb",
"Te",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se-Te",
"density": 3.317245846957129,
"density_atomic": 0.07350709376529509,
"volume": 1088.3303352386163,
"volume_molar": 8.19259809023117,
"formula_full": "Rb8 Te4 H24 Se4 O40",
"formula_reduced": "Rb2TeH6SeO10",
"formula_anonymous": "ABC2D6E10",
"energy": -433.46608483,
"energy_per_atom": -5.418326060375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.98608483,
"band_gap": 3.529,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.093000Z",
"spacegroup": 14
},
{
"id": "mp-6480",
"created_at": "2022-09-04T14:42:27.670982Z",
"structure_string": "Mn12 Al8 Si12 O48\n1.0\n-5.871525 5.871525 5.871525\n5.871525 -5.871525 5.871525\n5.871525 5.871525 -5.871525\nMn Al Si O\n12 8 12 48\ndirect\n0.375000 0.125000 0.250000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.375000 0.750000 Mn\n0.125000 0.250000 0.375000 Mn\n0.625000 0.250000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.582150 0.895060 0.382698 O\n0.382698 0.582150 0.895060 O\n0.300547 0.312909 0.917850 O\n0.487638 0.604940 0.187091 O\n0.312909 0.895060 0.012362 O\n0.117302 0.012362 0.199453 O\n0.382698 0.300547 0.487638 O\n0.895060 0.382698 0.582150 O\n0.187091 0.199453 0.582150 O\n0.487638 0.382698 0.300547 O\n0.895060 0.012362 0.312909 O\n0.604940 0.917850 0.117302 O\n0.917850 0.117302 0.604940 O\n0.300547 0.487638 0.382698 O\n0.582150 0.187091 0.199453 O\n0.199453 0.582150 0.187091 O\n0.012362 0.312909 0.895060 O\n0.917850 0.300547 0.312909 O\n0.012362 0.199453 0.117302 O\n0.812909 0.800547 0.417850 O\n0.187091 0.487638 0.604940 O\n0.604940 0.187091 0.487638 O\n0.199453 0.117302 0.012362 O\n0.117302 0.604940 0.917850 O\n0.417850 0.104940 0.617302 O\n0.617302 0.417850 0.104940 O\n0.699453 0.687091 0.082150 O\n0.512362 0.395060 0.812909 O\n0.687091 0.104940 0.987638 O\n0.882698 0.987638 0.800547 O\n0.617302 0.699453 0.512362 O\n0.104940 0.617302 0.417850 O\n0.882698 0.395060 0.082150 O\n0.800547 0.882698 0.987638 O\n0.395060 0.812909 0.512362 O\n0.687091 0.082150 0.699453 O\n0.812909 0.512362 0.395060 O\n0.987638 0.800547 0.882698 O\n0.082150 0.699453 0.687091 O\n0.987638 0.687091 0.104940 O\n0.800547 0.417850 0.812909 O\n0.417850 0.812909 0.800547 O\n0.699453 0.512362 0.617302 O\n0.082150 0.882698 0.395060 O\n0.395060 0.082150 0.882698 O\n0.104940 0.987638 0.687091 O\n0.512362 0.617302 0.699453 O\n0.312909 0.917850 0.300547 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mn-O-Si",
"density": 4.060923548289195,
"density_atomic": 0.09880462007241748,
"volume": 809.6787371012115,
"volume_molar": 6.094999156503162,
"formula_full": "Mn12 Al8 Si12 O48",
"formula_reduced": "Mn3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -678.9654117399999,
"energy_per_atom": -8.487067646749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.97341174,
"band_gap": 3.5477,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0006094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.066000Z",
"spacegroup": 230
}
]
}