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=decomposes_to&page=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12181",
"results": [
{
"id": "mp-1196381",
"created_at": "2022-09-04T14:42:03.553615Z",
"structure_string": "Na8 Fe4 H28 S8 O48\n1.0\n7.189814 0.000000 0.000000\n0.000000 7.416506 0.000000\n-3.741945 0.000000 20.962745\nNa Fe H S O\n8 4 28 8 48\ndirect\n0.435346 0.918260 0.877878 Na\n0.435346 0.581740 0.377878 Na\n0.564654 0.081740 0.122122 Na\n0.564654 0.418260 0.622122 Na\n0.943877 0.923788 0.880891 Na\n0.943877 0.576212 0.380891 Na\n0.056123 0.076212 0.119109 Na\n0.056123 0.423788 0.619109 Na\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.733389 0.276335 0.967796 H\n0.733389 0.223665 0.467796 H\n0.266611 0.723665 0.032204 H\n0.266611 0.776335 0.532204 H\n0.941188 0.246580 0.805291 H\n0.941188 0.253420 0.305291 H\n0.058812 0.753420 0.194709 H\n0.058812 0.746580 0.694709 H\n0.848337 0.090221 0.760708 H\n0.848337 0.409779 0.260708 H\n0.151663 0.909779 0.239292 H\n0.151663 0.590221 0.739292 H\n0.698730 0.621914 0.856283 H\n0.698730 0.878086 0.356283 H\n0.301270 0.378086 0.143717 H\n0.301270 0.121914 0.643717 H\n0.636302 0.701989 0.787752 H\n0.636302 0.798011 0.287752 H\n0.363698 0.298011 0.212248 H\n0.363698 0.201989 0.712248 H\n0.370284 0.258385 0.812978 H\n0.370284 0.241615 0.312978 H\n0.629716 0.741615 0.187022 H\n0.629716 0.758385 0.687022 H\n0.576506 0.188464 0.805951 H\n0.576506 0.311536 0.305951 H\n0.423494 0.811536 0.194049 H\n0.423494 0.688464 0.694049 H\n0.818055 0.473285 0.130338 S\n0.818055 0.026715 0.630338 S\n0.181945 0.526715 0.869662 S\n0.181945 0.973285 0.369662 S\n0.745439 0.870745 0.996206 S\n0.745439 0.629255 0.496206 S\n0.254561 0.129255 0.003794 S\n0.254561 0.370745 0.503794 S\n0.823167 0.277761 0.143121 O\n0.823167 0.222239 0.643121 O\n0.176833 0.722239 0.856879 O\n0.176833 0.777761 0.356879 O\n0.848729 0.578266 0.190711 O\n0.848729 0.921734 0.690711 O\n0.151271 0.421734 0.809289 O\n0.151271 0.078266 0.309289 O\n0.371427 0.472483 0.906902 O\n0.371427 0.027517 0.406902 O\n0.628573 0.527517 0.093098 O\n0.628573 0.972483 0.593098 O\n0.027452 0.476772 0.905979 O\n0.027452 0.023228 0.405979 O\n0.972548 0.523228 0.094021 O\n0.972548 0.976772 0.594021 O\n0.909123 0.758172 0.982294 O\n0.909123 0.741828 0.482294 O\n0.090877 0.241828 0.017706 O\n0.090877 0.258172 0.517706 O\n0.568211 0.757838 0.981346 O\n0.568211 0.742162 0.481346 O\n0.431789 0.242162 0.018654 O\n0.431789 0.257838 0.518654 O\n0.722826 0.020576 0.949683 O\n0.722826 0.479424 0.449683 O\n0.277174 0.979424 0.050317 O\n0.277174 0.520576 0.550317 O\n0.778941 0.930265 0.062721 O\n0.778941 0.569735 0.562721 O\n0.221059 0.069735 0.937279 O\n0.221059 0.430265 0.437279 O\n0.737708 0.406967 0.976139 O\n0.737708 0.093033 0.476139 O\n0.262292 0.593033 0.023861 O\n0.262292 0.906967 0.523861 O\n0.848411 0.147524 0.802449 O\n0.848411 0.352476 0.302449 O\n0.151589 0.852476 0.197551 O\n0.151589 0.647524 0.697551 O\n0.670593 0.735406 0.833513 O\n0.670593 0.764594 0.333513 O\n0.329407 0.264594 0.166487 O\n0.329407 0.235406 0.666487 O\n0.440859 0.156890 0.798587 O\n0.440859 0.343110 0.298587 O\n0.559141 0.843110 0.201413 O\n0.559141 0.656890 0.701413 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Na-O-S",
"density": 2.1689036853214696,
"density_atomic": 0.08588277602118072,
"volume": 1117.8027125756175,
"volume_molar": 7.012047163583532,
"formula_full": "Na8 Fe4 H28 S8 O48",
"formula_reduced": "Na2FeH7(SO6)2",
"formula_anonymous": "AB2C2D7E12",
"energy": -573.19198829,
"energy_per_atom": -5.9707498780208335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.19198829,
"band_gap": 2.306,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0226147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.194000Z",
"spacegroup": 14
},
{
"id": "mp-1026626",
"created_at": "2022-09-04T14:42:03.559893Z",
"structure_string": "Rb1 Ba1 Mg14\n1.0\n6.784740 0.078907 0.000000\n-3.324035 5.757396 0.000000\n0.000000 0.000000 11.009444\nRb Ba Mg\n1 1 14\ndirect\n0.169751 0.334875 0.125000 Rb\n0.170948 0.835474 0.125000 Ba\n0.162468 0.331234 0.625000 Mg\n0.162616 0.831308 0.625000 Mg\n0.667181 0.337120 0.125000 Mg\n0.668967 0.333507 0.625000 Mg\n0.667181 0.830060 0.125000 Mg\n0.668967 0.835458 0.625000 Mg\n0.345312 0.172308 0.401823 Mg\n0.345312 0.172308 0.848177 Mg\n0.345312 0.673005 0.401823 Mg\n0.345312 0.673005 0.848177 Mg\n0.819599 0.159800 0.386192 Mg\n0.819599 0.159800 0.863808 Mg\n0.820737 0.660369 0.385790 Mg\n0.820737 0.660369 0.864210 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ba",
"Mg"
],
"chemical_system": "Ba-Mg-Rb",
"density": 2.159615319399652,
"density_atomic": 0.03695633595386248,
"volume": 432.94335293344375,
"volume_molar": 16.29528632794723,
"formula_full": "Rb1 Ba1 Mg14",
"formula_reduced": "RbBaMg14",
"formula_anonymous": "ABC14",
"energy": -22.734544,
"energy_per_atom": -1.420909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.734544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.166000Z",
"spacegroup": 38
},
{
"id": "mp-559389",
"created_at": "2022-09-04T14:42:03.567995Z",
"structure_string": "Si6 O12\n1.0\n4.346734 -4.198007 0.000000\n4.346734 4.198007 0.000000\n0.292366 0.000000 6.035882\nSi O\n6 12\ndirect\n0.747223 0.496406 0.110767 Si\n0.496406 0.110767 0.747223 Si\n0.503594 0.889233 0.252777 Si\n0.110767 0.747223 0.496406 Si\n0.889233 0.252777 0.503594 Si\n0.252777 0.503594 0.889233 Si\n0.752066 0.274226 0.272565 O\n0.274226 0.272565 0.752066 O\n0.725774 0.727435 0.247934 O\n0.000000 0.500000 0.000000 O\n0.727435 0.247934 0.725774 O\n0.500000 0.000000 0.000000 O\n0.272565 0.752066 0.274226 O\n0.500000 0.000000 0.500000 O\n0.247934 0.725774 0.727435 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.7175928711876365,
"density_atomic": 0.08171382609593592,
"volume": 220.28095929405075,
"volume_molar": 7.3697941312033555,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -146.19966572,
"energy_per_atom": -8.122203651111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.95566572,
"band_gap": 4.7204,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.268000Z",
"spacegroup": 148
},
{
"id": "mp-1209564",
"created_at": "2022-09-04T14:42:03.574546Z",
"structure_string": "Pr2 Cr2 Te2 O12\n1.0\n-2.785514 -4.824653 0.000000\n-2.785514 4.824653 0.000000\n0.000000 0.000000 -8.474950\nPr Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.940270 0.299129 0.881126 O\n0.059730 0.700871 0.118874 O\n0.358859 0.059730 0.881126 O\n0.358859 0.299129 0.618874 O\n0.641141 0.940270 0.118874 O\n0.641141 0.700871 0.381126 O\n0.700871 0.641141 0.881126 O\n0.700871 0.059730 0.618874 O\n0.299129 0.358859 0.118874 O\n0.299129 0.940270 0.381126 O\n0.940270 0.641141 0.618874 O\n0.059730 0.358859 0.381126 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Pr",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Pr-Te",
"density": 6.07233448582567,
"density_atomic": 0.07901943786880634,
"volume": 227.79205326523422,
"volume_molar": 7.621087826514768,
"formula_full": "Pr2 Cr2 Te2 O12",
"formula_reduced": "PrCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -133.61034205,
"energy_per_atom": -7.422796780555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.36834205,
"band_gap": 1.2584,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9977487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.401000Z",
"spacegroup": 163
},
{
"id": "mp-1031492",
"created_at": "2022-09-04T14:42:03.579573Z",
"structure_string": "Mg6 Nb1 Sn1 O8\n1.0\n8.880689 0.000000 0.000000\n0.000000 4.503055 0.000000\n0.000000 0.000000 4.503055\nMg Nb Sn O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264440 0.000000 0.500000 Mg\n0.735560 0.000000 0.500000 Mg\n0.264440 0.500000 0.000000 Mg\n0.735560 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Sn\n0.274265 0.000000 0.000000 O\n0.725735 0.000000 0.000000 O\n0.263881 0.500000 0.500000 O\n0.736119 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Sn",
"O"
],
"chemical_system": "Mg-Nb-O-Sn",
"density": 4.476358964166443,
"density_atomic": 0.08885028359973275,
"volume": 180.07820967774745,
"volume_molar": 6.777852040551184,
"formula_full": "Mg6 Nb1 Sn1 O8",
"formula_reduced": "Mg6NbSnO8",
"formula_anonymous": "ABC6D8",
"energy": -101.75517691,
"energy_per_atom": -6.359698556875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.25917691,
"band_gap": 1.1241000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.785057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.312000Z",
"spacegroup": 123
},
{
"id": "mp-1210173",
"created_at": "2022-09-04T14:42:03.584300Z",
"structure_string": "Pr12 Co4 Br12\n1.0\n-5.999912 5.999912 5.999912\n5.999912 -5.999912 5.999912\n5.999912 5.999912 -5.999912\nPr Co Br\n12 4 12\ndirect\n0.463519 0.481760 0.231760 Pr\n0.750000 0.231760 0.268240 Pr\n0.750000 0.018240 0.481760 Pr\n0.231760 0.463519 0.481760 Pr\n0.268240 0.750000 0.231760 Pr\n0.036481 0.268240 0.018240 Pr\n0.018240 0.036481 0.268240 Pr\n0.481760 0.750000 0.018240 Pr\n0.481760 0.231760 0.463519 Pr\n0.018240 0.481760 0.750000 Pr\n0.268240 0.018240 0.036481 Pr\n0.231760 0.268240 0.750000 Pr\n0.250000 0.250000 0.250000 Co\n0.500000 0.000000 0.250000 Co\n0.000000 0.250000 0.500000 Co\n0.250000 0.500000 0.000000 Co\n0.250000 0.757635 0.742365 Br\n0.515270 0.507635 0.757635 Br\n0.984730 0.742365 0.992365 Br\n0.742365 0.250000 0.757635 Br\n0.992365 0.984730 0.742365 Br\n0.250000 0.992365 0.507635 Br\n0.757635 0.515270 0.507635 Br\n0.507635 0.250000 0.992365 Br\n0.757635 0.742365 0.250000 Br\n0.742365 0.992365 0.984730 Br\n0.992365 0.507635 0.250000 Br\n0.507635 0.757635 0.515270 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Br"
],
"chemical_system": "Br-Co-Pr",
"density": 5.5458920998089845,
"density_atomic": 0.03240883337516152,
"volume": 863.9619845575653,
"volume_molar": 18.58178815105216,
"formula_full": "Pr12 Co4 Br12",
"formula_reduced": "Pr3CoBr3",
"formula_anonymous": "AB3C3",
"energy": -145.30246759,
"energy_per_atom": -5.189373842499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.89446759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.676000Z",
"spacegroup": 214
},
{
"id": "mp-6563",
"created_at": "2022-09-04T14:42:03.587275Z",
"structure_string": "Tb4 Al36 Fe16 Si24\n1.0\n8.665417 0.000000 0.000000\n0.000000 8.665417 0.000000\n0.000000 0.000000 15.237365\nTb Al Fe Si\n4 36 16 24\ndirect\n0.000000 0.500000 0.085729 Tb\n0.000000 0.500000 0.585729 Tb\n0.500000 0.000000 0.414271 Tb\n0.500000 0.000000 0.914271 Tb\n0.316968 0.000000 0.089040 Al\n0.500000 0.500000 0.272900 Al\n0.000000 0.000000 0.772900 Al\n0.000000 0.000000 0.227100 Al\n0.500000 0.500000 0.727100 Al\n0.500000 0.654969 0.897371 Al\n0.500000 0.345031 0.897371 Al\n0.654969 0.500000 0.102629 Al\n0.154969 0.000000 0.397371 Al\n0.845031 0.000000 0.397371 Al\n0.000000 0.154969 0.602629 Al\n0.000000 0.845031 0.602629 Al\n0.345031 0.500000 0.102629 Al\n0.702436 0.254424 0.330831 Al\n0.297564 0.745576 0.330831 Al\n0.254424 0.702436 0.669169 Al\n0.754424 0.797564 0.830831 Al\n0.245576 0.202436 0.830831 Al\n0.797564 0.754424 0.169169 Al\n0.202436 0.245576 0.169169 Al\n0.745576 0.297564 0.669169 Al\n0.500000 0.816968 0.589040 Al\n0.500000 0.183032 0.589040 Al\n0.816968 0.500000 0.410960 Al\n0.183032 0.500000 0.410960 Al\n0.683032 0.000000 0.089040 Al\n0.000000 0.316968 0.910960 Al\n0.000000 0.683032 0.910960 Al\n0.754424 0.202436 0.830831 Al\n0.797564 0.245576 0.169169 Al\n0.702436 0.745576 0.330831 Al\n0.254424 0.297564 0.669169 Al\n0.745576 0.702436 0.669169 Al\n0.245576 0.797564 0.830831 Al\n0.202436 0.754424 0.169169 Al\n0.297564 0.254424 0.330831 Al\n0.255110 0.744890 0.500000 Fe\n0.755110 0.755110 0.000000 Fe\n0.244890 0.244890 0.000000 Fe\n0.744890 0.255110 0.500000 Fe\n0.244890 0.755110 0.000000 Fe\n0.744890 0.744890 0.500000 Fe\n0.255110 0.255110 0.500000 Fe\n0.755110 0.244890 0.000000 Fe\n0.777440 0.500000 0.250414 Fe\n0.222560 0.500000 0.250414 Fe\n0.500000 0.222560 0.749586 Fe\n0.000000 0.722560 0.750414 Fe\n0.000000 0.277440 0.750414 Fe\n0.722560 0.000000 0.249586 Fe\n0.277440 0.000000 0.249586 Fe\n0.500000 0.777440 0.749586 Fe\n0.343827 0.500000 0.556146 Si\n0.656173 0.500000 0.556146 Si\n0.156173 0.000000 0.943854 Si\n0.000000 0.843827 0.056146 Si\n0.000000 0.156173 0.056146 Si\n0.500000 0.239389 0.061430 Si\n0.260611 0.000000 0.561430 Si\n0.739389 0.000000 0.561430 Si\n0.000000 0.260611 0.438570 Si\n0.000000 0.739389 0.438570 Si\n0.500000 0.760611 0.061430 Si\n0.239389 0.500000 0.938570 Si\n0.760611 0.500000 0.938570 Si\n0.637871 0.000000 0.720234 Si\n0.500000 0.137871 0.220234 Si\n0.500000 0.862129 0.220234 Si\n0.137871 0.500000 0.779766 Si\n0.862129 0.500000 0.779766 Si\n0.362129 0.000000 0.720234 Si\n0.000000 0.637871 0.279766 Si\n0.843827 0.000000 0.943854 Si\n0.500000 0.343827 0.443854 Si\n0.500000 0.656173 0.443854 Si\n0.000000 0.362129 0.279766 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Tb",
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si-Tb",
"density": 4.60734259907161,
"density_atomic": 0.06991996182115509,
"volume": 1144.1653844810178,
"volume_molar": 8.612906247580261,
"formula_full": "Tb4 Al36 Fe16 Si24",
"formula_reduced": "TbAl9(Fe2Si3)2",
"formula_anonymous": "AB4C6D9",
"energy": -449.0729201099999,
"energy_per_atom": -5.6134115013749994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.77692011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0264837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.538000Z",
"spacegroup": 137
},
{
"id": "mp-973874",
"created_at": "2022-09-04T14:42:03.587769Z",
"structure_string": "Li1 La2 Al1\n1.0\n0.000000 3.826493 3.826493\n3.826493 0.000000 3.826493\n3.826493 3.826493 0.000000\nLi La Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"La",
"Al"
],
"chemical_system": "Al-La-Li",
"density": 4.619551127111311,
"density_atomic": 0.035696630685973195,
"volume": 112.0553935520805,
"volume_molar": 16.87033382219563,
"formula_full": "Li1 La2 Al1",
"formula_reduced": "LiLa2Al",
"formula_anonymous": "ABC2",
"energy": -16.27331547,
"energy_per_atom": -4.0683288675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.27331547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.994000Z",
"spacegroup": 225
},
{
"id": "mp-866712",
"created_at": "2022-09-04T14:42:03.590832Z",
"structure_string": "Rb2 Mn2 P6 H2 O20\n1.0\n6.197700 4.377006 0.011977\n-6.197495 4.376691 -0.013040\n-2.642884 -0.001112 8.517868\nRb Mn P H O\n2 2 6 2 20\ndirect\n0.628910 0.095361 0.249715 Rb\n0.095998 0.629248 0.750860 Rb\n0.200451 0.200546 0.499780 Mn\n0.710690 0.710723 0.000176 Mn\n0.069611 0.536590 0.207367 P\n0.536976 0.070103 0.792486 P\n0.067634 0.915029 0.236102 P\n0.915111 0.067386 0.763874 P\n0.456583 0.514422 0.269727 P\n0.514356 0.456878 0.730264 P\n0.615667 0.614666 0.501030 H\n0.123132 0.123763 0.999440 H\n0.199112 0.045727 0.122142 O\n0.045967 0.199044 0.878000 O\n0.093358 0.981262 0.390297 O\n0.981514 0.093404 0.609759 O\n0.856951 0.865737 0.159448 O\n0.865845 0.856917 0.840657 O\n0.124788 0.717818 0.293618 O\n0.718120 0.124911 0.706184 O\n0.928544 0.554456 0.058429 O\n0.554530 0.929107 0.941466 O\n0.023415 0.360870 0.329666 O\n0.361006 0.023843 0.670468 O\n0.267798 0.558408 0.155738 O\n0.560060 0.268974 0.843905 O\n0.399857 0.314329 0.369457 O\n0.314469 0.399911 0.630637 O\n0.579457 0.513137 0.157474 O\n0.513381 0.580414 0.842085 O\n0.544904 0.672713 0.368246 O\n0.672805 0.545297 0.631505 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Rb",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P-Rb",
"density": 2.832175960014151,
"density_atomic": 0.06920417914280513,
"volume": 462.3998203051716,
"volume_molar": 8.701990016488905,
"formula_full": "Rb2 Mn2 P6 H2 O20",
"formula_reduced": "RbMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -237.87044576,
"energy_per_atom": -7.43345143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.79444576,
"band_gap": 0.7153,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.920000Z",
"spacegroup": 5
},
{
"id": "mp-9805",
"created_at": "2022-09-04T14:42:03.561658Z",
"structure_string": "K2 Yb2 C4 O12\n1.0\n4.961542 4.233422 0.000000\n-4.961542 4.233422 0.000000\n0.000000 2.468036 6.633302\nK Yb C O\n2 2 4 12\ndirect\n0.872169 0.127831 0.750000 K\n0.127831 0.872169 0.250000 K\n0.406120 0.593880 0.750000 Yb\n0.593880 0.406120 0.250000 Yb\n0.606008 0.857410 0.251971 C\n0.142590 0.393992 0.248029 C\n0.393992 0.142590 0.748029 C\n0.857410 0.606008 0.751971 C\n0.053558 0.585708 0.721094 O\n0.414292 0.946442 0.778906 O\n0.946442 0.414292 0.278906 O\n0.585708 0.053558 0.221094 O\n0.800977 0.754721 0.634306 O\n0.245279 0.199023 0.865694 O\n0.199023 0.245279 0.365694 O\n0.754721 0.800977 0.134306 O\n0.707132 0.469758 0.900357 O\n0.530242 0.292868 0.599643 O\n0.292868 0.530242 0.099643 O\n0.469758 0.707132 0.400357 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Yb",
"C",
"O"
],
"chemical_system": "C-K-O-Yb",
"density": 3.9587066931978585,
"density_atomic": 0.07177314805367174,
"volume": 278.65574441633885,
"volume_molar": 8.390520582288882,
"formula_full": "K2 Yb2 C4 O12",
"formula_reduced": "KYb(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -148.09900319,
"energy_per_atom": -7.404950159499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.85500319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9996844,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.487000Z",
"spacegroup": 15
},
{
"id": "mp-676780",
"created_at": "2022-09-04T14:42:03.650210Z",
"structure_string": "Li1 Mn9 Se10\n1.0\n6.597463 0.000000 0.000000\n-2.204131 7.303611 0.000000\n-1.084795 -2.318528 8.114258\nLi Mn Se\n1 9 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.801110 0.599398 0.599815 Mn\n0.598100 0.199882 0.198415 Mn\n0.401900 0.800118 0.801585 Mn\n0.599312 0.698678 0.198664 Mn\n0.198890 0.400602 0.400185 Mn\n0.400688 0.301322 0.801336 Mn\n0.000000 0.000000 0.000000 Mn\n0.199185 0.898705 0.398729 Mn\n0.800815 0.101295 0.601271 Mn\n0.697852 0.651356 0.899069 Se\n0.499591 0.249449 0.500508 Se\n0.697893 0.147105 0.898460 Se\n0.302107 0.852895 0.101540 Se\n0.500409 0.750551 0.499492 Se\n0.100899 0.448902 0.697082 Se\n0.302148 0.348644 0.100931 Se\n0.899991 0.049595 0.300211 Se\n0.100009 0.950405 0.699789 Se\n0.899101 0.551098 0.302918 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Se"
],
"chemical_system": "Li-Mn-Se",
"density": 5.482849783100084,
"density_atomic": 0.051152467248290714,
"volume": 390.98798310003923,
"volume_molar": 11.772923348484687,
"formula_full": "Li1 Mn9 Se10",
"formula_reduced": "LiMn9Se10",
"formula_anonymous": "AB9C10",
"energy": -132.82537638,
"energy_per_atom": -6.6412688189999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.10537638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.7862201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.641000Z",
"spacegroup": 2
},
{
"id": "mp-772265",
"created_at": "2022-09-04T14:42:03.666228Z",
"structure_string": "Mn4 P4 O16\n1.0\n5.783908 -0.000006 -0.147609\n-0.000007 7.418613 0.000013\n-1.061902 0.000015 8.074690\nMn P O\n4 4 16\ndirect\n0.124858 0.313841 0.445892 Mn\n0.375135 0.813812 0.054102 Mn\n0.624873 0.186175 0.945901 Mn\n0.875131 0.686174 0.554107 Mn\n0.075372 0.035361 0.768228 P\n0.424631 0.535358 0.731770 P\n0.575369 0.464639 0.268230 P\n0.924634 0.964640 0.231772 P\n0.022501 0.157411 0.265224 O\n0.129741 0.125754 0.611313 O\n0.082686 0.852167 0.138511 O\n0.180120 0.510451 0.610380 O\n0.319878 0.010443 0.889622 O\n0.370260 0.625748 0.888682 O\n0.417312 0.352169 0.361489 O\n0.522505 0.342592 0.765226 O\n0.477497 0.657406 0.234779 O\n0.582683 0.647830 0.638509 O\n0.629741 0.374253 0.111315 O\n0.680122 0.989549 0.110380 O\n0.819876 0.489554 0.389621 O\n0.917315 0.147829 0.861488 O\n0.870261 0.874251 0.388685 O\n0.977498 0.842593 0.734774 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.883553824454009,
"density_atomic": 0.06950264445739313,
"volume": 345.31060202626685,
"volume_molar": 8.664621047177167,
"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -195.35128821,
"energy_per_atom": -8.13963700875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.68728821,
"band_gap": 0.7345999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.319000Z",
"spacegroup": 14
}
]
}