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=band_gap&page=10186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10184",
"results": [
{
"id": "mp-1224537",
"created_at": "2022-09-04T14:39:17.502665Z",
"structure_string": "Gd2 Ti2 Cd2 Sb2 O14\n1.0\n-3.609979 3.739043 5.150503\n3.609979 -3.739043 5.150503\n3.609979 3.739043 -5.150503\nGd Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.926852 0.176852 0.750000 O\n0.328395 0.578395 0.750000 O\n0.934775 0.581705 0.760937 O\n0.320768 0.173838 0.739063 O\n0.934775 0.173838 0.353070 O\n0.320768 0.581705 0.146930 O\n0.073148 0.823148 0.250000 O\n0.671605 0.421605 0.250000 O\n0.065225 0.418295 0.239063 O\n0.679232 0.826162 0.260937 O\n0.065225 0.826162 0.646930 O\n0.679232 0.418295 0.853070 O\n0.625545 0.875545 0.750000 O\n0.374455 0.124455 0.250000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Gd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Gd-O-Sb-Ti",
"density": 6.583844312723059,
"density_atomic": 0.07911301026355219,
"volume": 278.0832119358189,
"volume_molar": 7.612073842138243,
"formula_full": "Gd2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "GdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -184.6078163,
"energy_per_atom": -8.391264377272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.9898163,
"band_gap": 2.5972,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.789000Z",
"spacegroup": 74
},
{
"id": "mp-1223057",
"created_at": "2022-09-04T14:40:35.007415Z",
"structure_string": "La1 Ag1 Mo2 O8\n1.0\n-2.725290 2.725290 5.833675\n2.725290 -2.725290 5.833675\n2.725290 2.725290 -5.833675\nLa Ag Mo O\n1 1 2 8\ndirect\n0.500000 0.500000 0.000000 La\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.395762 0.520766 0.592956 O\n0.927811 0.802806 0.407044 O\n0.069624 0.155742 0.389673 O\n0.766069 0.679952 0.610327 O\n0.844258 0.233931 0.913883 O\n0.320048 0.930376 0.086117 O\n0.197194 0.604238 0.125004 O\n0.479234 0.072189 0.874996 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"La",
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-La-Mo-O",
"density": 5.429195211936286,
"density_atomic": 0.06923944514230941,
"volume": 173.31161414329833,
"volume_molar": 8.697557797614579,
"formula_full": "La1 Ag1 Mo2 O8",
"formula_reduced": "LaAg(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -96.19095291000002,
"energy_per_atom": -8.015912742500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.29095291,
"band_gap": 2.5972000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.974000Z",
"spacegroup": 82
},
{
"id": "mp-555319",
"created_at": "2022-09-04T14:42:57.768725Z",
"structure_string": "Rb12 Ti12 P20 O80\n1.0\n6.375058 0.000000 0.000000\n0.000000 15.085318 0.000000\n0.000000 0.000000 18.679486\nRb Ti P O\n12 12 20 80\ndirect\n0.633001 0.472225 0.849056 Rb\n0.659530 0.750000 0.826644 Rb\n0.366999 0.027775 0.349056 Rb\n0.633001 0.527775 0.650944 Rb\n0.366999 0.527775 0.150944 Rb\n0.633001 0.027775 0.849056 Rb\n0.633001 0.972225 0.650944 Rb\n0.659530 0.250000 0.673356 Rb\n0.340470 0.750000 0.326644 Rb\n0.340470 0.250000 0.173356 Rb\n0.366999 0.972225 0.150944 Rb\n0.366999 0.472225 0.349056 Rb\n0.254723 0.250000 0.853074 Ti\n0.756419 0.368203 0.047117 Ti\n0.756419 0.631797 0.452883 Ti\n0.243581 0.131797 0.547117 Ti\n0.756419 0.868203 0.452883 Ti\n0.254723 0.750000 0.646926 Ti\n0.243581 0.631797 0.952883 Ti\n0.243581 0.368203 0.547117 Ti\n0.745277 0.750000 0.146926 Ti\n0.745277 0.250000 0.353074 Ti\n0.756419 0.131797 0.047117 Ti\n0.243581 0.868203 0.952883 Ti\n0.745595 0.101031 0.495558 P\n0.243066 0.250000 0.398379 P\n0.745595 0.398969 0.495558 P\n0.254405 0.601031 0.504442 P\n0.146468 0.595899 0.775667 P\n0.745595 0.601031 0.004442 P\n0.146468 0.404101 0.724333 P\n0.853532 0.904101 0.275667 P\n0.853532 0.095899 0.224333 P\n0.243066 0.750000 0.101621 P\n0.745595 0.898969 0.004442 P\n0.254405 0.898969 0.504442 P\n0.853532 0.404101 0.224333 P\n0.146468 0.904101 0.775667 P\n0.254405 0.101031 0.995558 P\n0.756934 0.250000 0.898379 P\n0.254405 0.398969 0.995558 P\n0.853532 0.595899 0.275667 P\n0.756934 0.750000 0.601621 P\n0.146468 0.095899 0.724333 P\n0.744277 0.002037 0.477489 O\n0.088471 0.098805 0.225088 O\n0.753939 0.835577 0.556443 O\n0.954925 0.250000 0.850411 O\n0.255723 0.997963 0.522511 O\n0.911529 0.401195 0.725088 O\n0.261573 0.343341 0.925575 O\n0.432994 0.250000 0.346728 O\n0.748413 0.396594 0.149996 O\n0.246061 0.335577 0.443557 O\n0.059904 0.874698 0.458626 O\n0.940096 0.374698 0.541374 O\n0.246061 0.664423 0.056443 O\n0.255723 0.497963 0.977489 O\n0.251587 0.603406 0.850004 O\n0.744277 0.502037 0.022511 O\n0.738252 0.840617 0.224074 O\n0.555673 0.374896 0.543982 O\n0.251587 0.103406 0.649996 O\n0.261748 0.659383 0.724074 O\n0.261748 0.159383 0.775926 O\n0.261573 0.843341 0.574425 O\n0.432994 0.750000 0.153272 O\n0.255723 0.502037 0.522511 O\n0.236686 0.500000 0.750000 O\n0.738252 0.659383 0.224074 O\n0.738252 0.159383 0.275926 O\n0.236686 0.000000 0.750000 O\n0.251587 0.896594 0.850004 O\n0.763314 0.500000 0.250000 O\n0.088471 0.901195 0.274912 O\n0.248625 0.750000 0.931505 O\n0.246061 0.164423 0.443557 O\n0.911529 0.598805 0.774912 O\n0.744277 0.497963 0.477489 O\n0.753939 0.335577 0.943557 O\n0.940096 0.125302 0.541374 O\n0.444327 0.625104 0.456018 O\n0.059904 0.374698 0.041374 O\n0.738427 0.156659 0.425575 O\n0.753939 0.664423 0.556443 O\n0.753939 0.164423 0.943557 O\n0.444327 0.874896 0.456018 O\n0.045075 0.750000 0.149589 O\n0.954925 0.750000 0.649589 O\n0.261573 0.656659 0.574425 O\n0.555673 0.125104 0.543982 O\n0.738427 0.843341 0.074425 O\n0.567006 0.750000 0.653272 O\n0.261748 0.340617 0.775926 O\n0.751375 0.250000 0.068495 O\n0.738427 0.343341 0.425575 O\n0.059904 0.125302 0.041374 O\n0.940096 0.625302 0.958626 O\n0.059904 0.625302 0.458626 O\n0.444327 0.125104 0.043982 O\n0.763314 0.000000 0.250000 O\n0.555673 0.625104 0.956018 O\n0.261573 0.156659 0.925575 O\n0.255723 0.002037 0.977489 O\n0.444327 0.374896 0.043982 O\n0.567006 0.250000 0.846728 O\n0.248625 0.250000 0.568495 O\n0.748413 0.603406 0.350004 O\n0.261748 0.840617 0.724074 O\n0.940096 0.874698 0.958626 O\n0.744277 0.997963 0.022511 O\n0.738252 0.340617 0.275926 O\n0.251587 0.396594 0.649996 O\n0.246061 0.835577 0.056443 O\n0.045075 0.250000 0.350411 O\n0.748413 0.896594 0.350004 O\n0.555673 0.874896 0.956018 O\n0.911529 0.901195 0.774912 O\n0.751375 0.750000 0.431505 O\n0.748413 0.103406 0.149996 O\n0.088471 0.598805 0.274912 O\n0.911529 0.098805 0.725088 O\n0.738427 0.656659 0.074425 O\n0.088471 0.401195 0.225088 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti",
"density": 3.234779768799289,
"density_atomic": 0.06902686566287332,
"volume": 1796.4020068014538,
"volume_molar": 8.724343343955509,
"formula_full": "Rb12 Ti12 P20 O80",
"formula_reduced": "Rb3Ti3(PO4)5",
"formula_anonymous": "A3B3C5D20",
"energy": -980.29783248,
"energy_per_atom": -7.905627681290323,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -925.33783248,
"band_gap": 2.5974000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3216438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.498000Z",
"spacegroup": 57
},
{
"id": "mp-1197759",
"created_at": "2022-09-04T14:45:54.077682Z",
"structure_string": "Cu8 As16 H48 C16 I8 O16\n1.0\n0.000000 -8.284843 0.000000\n-12.974638 4.142421 0.000000\n6.050972 0.000000 -17.411089\nCu As H C I O\n8 16 48 16 8 16\ndirect\n0.221859 0.737036 0.566011 Cu\n0.484823 0.262964 0.933989 Cu\n0.778141 0.262964 0.433989 Cu\n0.515177 0.737036 0.066011 Cu\n0.926012 0.569787 0.572852 Cu\n0.356225 0.430213 0.927148 Cu\n0.073988 0.430213 0.427148 Cu\n0.643775 0.569787 0.072852 Cu\n0.472047 0.684396 0.554151 As\n0.787651 0.315604 0.945849 As\n0.527953 0.315604 0.445849 As\n0.212349 0.684396 0.054151 As\n0.359904 0.478138 0.399667 As\n0.881766 0.521862 0.100333 As\n0.640096 0.521862 0.600333 As\n0.118234 0.478138 0.899667 As\n0.269427 0.918737 0.564850 As\n0.350690 0.081263 0.935150 As\n0.730573 0.081263 0.435150 As\n0.649310 0.918737 0.064850 As\n0.608186 0.129231 0.600832 As\n0.478955 0.870769 0.899168 As\n0.391814 0.870769 0.399168 As\n0.521045 0.129231 0.100832 As\n0.692498 0.849993 0.542378 H\n0.842505 0.150007 0.957622 H\n0.307502 0.150007 0.457622 H\n0.157495 0.849993 0.042378 H\n0.709417 0.843676 0.637671 H\n0.865741 0.156324 0.862329 H\n0.290583 0.156324 0.362329 H\n0.134259 0.843676 0.137671 H\n0.793997 0.758954 0.562051 H\n0.035043 0.241046 0.937949 H\n0.206003 0.241046 0.437949 H\n0.964957 0.758954 0.062051 H\n0.539325 0.521639 0.296606 H\n0.017686 0.478361 0.203394 H\n0.460675 0.478361 0.703394 H\n0.982314 0.521639 0.796606 H\n0.325194 0.438014 0.255695 H\n0.887180 0.561986 0.244305 H\n0.674806 0.561986 0.744305 H\n0.112820 0.438014 0.755695 H\n0.370450 0.580872 0.306882 H\n0.789578 0.419128 0.193118 H\n0.629550 0.419128 0.693118 H\n0.210422 0.580872 0.806882 H\n0.011615 0.981407 0.565847 H\n0.030209 0.018593 0.934153 H\n0.988385 0.018593 0.434153 H\n0.969791 0.981407 0.065847 H\n0.098881 0.008870 0.662273 H\n0.090011 0.991130 0.837727 H\n0.901119 0.991130 0.337727 H\n0.909989 0.008870 0.162273 H\n0.200446 0.095678 0.608425 H\n0.104768 0.904322 0.891575 H\n0.799554 0.904322 0.391575 H\n0.895232 0.095678 0.108425 H\n0.895625 0.217142 0.679826 H\n0.678483 0.782858 0.820174 H\n0.104375 0.782858 0.320174 H\n0.321517 0.217142 0.179826 H\n0.726390 0.204344 0.740589 H\n0.522046 0.795656 0.759411 H\n0.273610 0.795656 0.259411 H\n0.477954 0.204344 0.240589 H\n0.789051 0.086868 0.691239 H\n0.702183 0.913132 0.808761 H\n0.210949 0.913132 0.308761 H\n0.297817 0.086868 0.191239 H\n0.693777 0.797146 0.576430 C\n0.896631 0.202854 0.923570 C\n0.306223 0.202854 0.423570 C\n0.103369 0.797146 0.076430 C\n0.403511 0.507595 0.303329 C\n0.895916 0.492405 0.196671 C\n0.596489 0.492405 0.696671 C\n0.104084 0.507595 0.803329 C\n0.128358 0.011790 0.605015 C\n0.116568 0.988210 0.894985 C\n0.871642 0.988210 0.394985 C\n0.883432 0.011790 0.105015 C\n0.774268 0.162871 0.688300 C\n0.611398 0.837129 0.811700 C\n0.225732 0.837129 0.311700 C\n0.388602 0.162871 0.188300 C\n0.000563 0.611894 0.441583 I\n0.388669 0.388106 0.058417 I\n0.999437 0.388106 0.558417 I\n0.611331 0.611894 0.941583 I\n0.089294 0.732659 0.694809 I\n0.356635 0.267341 0.805191 I\n0.910706 0.267341 0.305191 I\n0.643365 0.732659 0.194809 I\n0.514009 0.607121 0.460382 O\n0.906889 0.392879 0.039618 O\n0.485991 0.392879 0.539618 O\n0.093111 0.607121 0.960382 O\n0.499309 0.393454 0.385769 O\n0.105855 0.606546 0.114231 O\n0.500691 0.606546 0.614231 O\n0.894145 0.393454 0.885769 O\n0.474065 0.005509 0.617787 O\n0.468556 0.994491 0.882213 O\n0.525935 0.994491 0.382213 O\n0.531444 0.005509 0.117787 O\n0.723262 0.057404 0.527149 O\n0.665858 0.942596 0.972851 O\n0.276738 0.942596 0.472851 O\n0.334142 0.057404 0.027149 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Cu",
"As",
"H",
"C",
"I",
"O"
],
"chemical_system": "As-C-Cu-H-I-O",
"density": 2.8559463567135146,
"density_atomic": 0.059842889437198274,
"volume": 1871.5673834154961,
"volume_molar": 10.063251986386616,
"formula_full": "Cu8 As16 H48 C16 I8 O16",
"formula_reduced": "CuAs2H6C2IO2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -566.85800069,
"energy_per_atom": -5.061232149017857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.83400069,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.046736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.042000Z",
"spacegroup": 15
},
{
"id": "mp-7582",
"created_at": "2022-09-04T14:39:17.320150Z",
"structure_string": "Ge2 S4\n1.0\n-2.892726 2.892726 4.550443\n2.892726 -2.892726 4.550443\n2.892726 2.892726 -4.550443\nGe S\n2 4\ndirect\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.875000 0.901169 0.526169 S\n0.098831 0.625000 0.973831 S\n0.375000 0.348831 0.473831 S\n0.651169 0.125000 0.026169 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ge",
"S"
],
"chemical_system": "Ge-S",
"density": 2.98223368889074,
"density_atomic": 0.039393356130556,
"volume": 152.30994739607922,
"volume_molar": 15.287199039456409,
"formula_full": "Ge2 S4",
"formula_reduced": "GeS2",
"formula_anonymous": "AB2",
"energy": -29.67021026,
"energy_per_atom": -4.945035043333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.658210260000004,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.964000Z",
"spacegroup": 122
},
{
"id": "mp-561328",
"created_at": "2022-09-04T14:47:08.623753Z",
"structure_string": "Sb4 Se4 Br12 F24\n1.0\n8.524943 0.000000 0.000000\n0.000000 9.724287 0.000000\n0.000000 0.000000 12.857966\nSb Se Br F\n4 4 12 24\ndirect\n0.812553 0.459962 0.183411 Sb\n0.687447 0.540038 0.683411 Sb\n0.187447 0.959962 0.316589 Sb\n0.312553 0.040038 0.816589 Sb\n0.364319 0.466169 0.970930 Se\n0.135681 0.533831 0.470930 Se\n0.864319 0.033831 0.029070 Se\n0.635681 0.966169 0.529070 Se\n0.859652 0.988910 0.630463 Br\n0.860515 0.825089 0.942319 Br\n0.359652 0.511090 0.369537 Br\n0.209369 0.684022 0.602073 Br\n0.140348 0.488910 0.869537 Br\n0.290631 0.315978 0.102073 Br\n0.790631 0.184022 0.897927 Br\n0.640348 0.011090 0.130463 Br\n0.360515 0.674911 0.057681 Br\n0.139485 0.325089 0.557681 Br\n0.709369 0.815978 0.397927 Br\n0.639485 0.174911 0.442319 Br\n0.261212 0.139499 0.277168 F\n0.053977 0.952042 0.195834 F\n0.675884 0.459415 0.063716 F\n0.824116 0.540585 0.563716 F\n0.386232 0.220712 0.855347 F\n0.613768 0.720712 0.644653 F\n0.854889 0.619967 0.764014 F\n0.446023 0.047958 0.695834 F\n0.113768 0.779288 0.355347 F\n0.738788 0.639499 0.222832 F\n0.354889 0.880033 0.235986 F\n0.175884 0.040585 0.936284 F\n0.976008 0.542267 0.103314 F\n0.238788 0.860501 0.777168 F\n0.645111 0.380033 0.264014 F\n0.946023 0.452042 0.304166 F\n0.476008 0.957733 0.896686 F\n0.145111 0.119967 0.735986 F\n0.553977 0.547958 0.804166 F\n0.523992 0.457733 0.603314 F\n0.023992 0.042267 0.396686 F\n0.886232 0.279288 0.144653 F\n0.324116 0.959415 0.436284 F\n0.761212 0.360501 0.722832 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"Se",
"Br",
"F"
],
"chemical_system": "Br-F-Sb-Se",
"density": 3.4548432474391957,
"density_atomic": 0.04127918855577319,
"volume": 1065.9124255931208,
"volume_molar": 14.588806056260909,
"formula_full": "Sb4 Se4 Br12 F24",
"formula_reduced": "SbSe(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy": -180.51203287,
"energy_per_atom": -4.1025462015909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.01603287,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.462000Z",
"spacegroup": 19
},
{
"id": "mp-1233708",
"created_at": "2022-09-04T14:46:22.996218Z",
"structure_string": "La4 Mg1 Ga2 Fe2 O12\n1.0\n-6.042861 0.061283 -0.202778\n-0.197273 0.282689 -5.688343\n0.111758 -8.433085 0.433558\nLa Mg Ga Fe O\n4 1 2 2 12\ndirect\n0.375874 0.459296 0.797768 La\n0.921888 0.054891 0.730418 La\n0.557972 0.522917 0.227275 La\n0.047257 0.965479 0.243779 La\n0.724821 0.623744 0.605172 Mg\n0.982566 0.465184 0.038144 Ga\n0.483258 0.043829 0.457516 Ga\n0.116357 0.493852 0.463836 Fe\n0.514075 0.978809 0.999014 Fe\n0.557853 0.827483 0.771518 O\n0.030392 0.632629 0.692414 O\n0.448741 0.119878 0.237310 O\n0.964319 0.384929 0.255995 O\n0.641562 0.300799 0.578854 O\n0.162548 0.204450 0.936158 O\n0.261036 0.664353 0.053941 O\n0.755343 0.841530 0.441619 O\n0.309732 0.742669 0.404437 O\n0.798453 0.753469 0.077153 O\n0.701125 0.296073 0.954072 O\n0.204351 0.183262 0.550274 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-La-Mg-O",
"density": 5.882915459153033,
"density_atomic": 0.07272161811518373,
"volume": 288.7724523227483,
"volume_molar": 8.281087407133235,
"formula_full": "La4 Mg1 Ga2 Fe2 O12",
"formula_reduced": "La4MgGa2(FeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -163.36121066,
"energy_per_atom": -7.77910526952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.60521066,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0026823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.744000Z",
"spacegroup": 1
},
{
"id": "mp-1176494",
"created_at": "2022-09-04T14:41:23.940192Z",
"structure_string": "Mg1 V2 O6\n1.0\n1.767408 4.718755 0.000000\n-1.767408 4.718755 0.000000\n0.000000 2.533368 6.342427\nMg V O\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Mg\n0.805636 0.805636 0.156260 V\n0.194364 0.194364 0.843740 V\n0.961183 0.961183 0.224245 O\n0.650954 0.650954 0.386629 O\n0.693902 0.693902 0.934460 O\n0.306098 0.306098 0.065540 O\n0.349046 0.349046 0.613371 O\n0.038817 0.038817 0.775755 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.48748976657689,
"density_atomic": 0.08507320429597724,
"volume": 105.7912426654132,
"volume_molar": 7.078775050071509,
"formula_full": "Mg1 V2 O6",
"formula_reduced": "MgV2O6",
"formula_anonymous": "AB2C6",
"energy": -72.15641446000001,
"energy_per_atom": -8.017379384444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.63441446,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.520000Z",
"spacegroup": 12
},
{
"id": "mp-1212491",
"created_at": "2022-09-04T14:46:24.166519Z",
"structure_string": "Hf4 N4 F20\n1.0\n8.355379 0.000000 0.000000\n0.000000 7.813970 0.000000\n0.000000 3.764458 7.433184\nHf N F\n4 4 20\ndirect\n0.250304 0.001485 0.752076 Hf\n0.749696 0.998515 0.247924 Hf\n0.750304 0.998515 0.747924 Hf\n0.249696 0.001485 0.252076 Hf\n0.024053 0.504521 0.750821 N\n0.975947 0.495479 0.249179 N\n0.524053 0.495479 0.749179 N\n0.475947 0.504521 0.250821 N\n0.275188 0.274540 0.622486 F\n0.724812 0.725460 0.377514 F\n0.775188 0.725460 0.877514 F\n0.224812 0.274540 0.122486 F\n0.006619 0.998328 0.753251 F\n0.993381 0.001672 0.246749 F\n0.506619 0.001672 0.746749 F\n0.493381 0.998328 0.253251 F\n0.251915 0.001375 0.498816 F\n0.748085 0.998625 0.501184 F\n0.751915 0.998625 0.001184 F\n0.248085 0.001375 0.998816 F\n0.998920 0.689317 0.631814 F\n0.001080 0.310683 0.368186 F\n0.498920 0.310683 0.868186 F\n0.501080 0.689317 0.131814 F\n0.277715 0.728555 0.853746 F\n0.722285 0.271445 0.146254 F\n0.777715 0.271445 0.646254 F\n0.222285 0.728555 0.353746 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"N",
"F"
],
"chemical_system": "F-Hf-N",
"density": 3.9347497350330634,
"density_atomic": 0.05769594009926761,
"volume": 485.30277783541015,
"volume_molar": 10.437720140513743,
"formula_full": "Hf4 N4 F20",
"formula_reduced": "HfNF5",
"formula_anonymous": "ABC5",
"energy": -184.40179185,
"energy_per_atom": -6.585778280357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.16179185,
"band_gap": 2.5976,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0002543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.442000Z",
"spacegroup": 14
},
{
"id": "mp-1201468",
"created_at": "2022-09-04T14:44:03.825016Z",
"structure_string": "K2 P2 H24 Pt2 C4 N4 Cl4 O8\n1.0\n7.740287 0.012417 2.913033\n0.400546 8.839945 0.736709\n-0.042525 -0.118585 8.954006\nK P H Pt C N Cl O\n2 2 24 2 4 4 4 8\ndirect\n0.423466 0.217712 0.580196 K\n0.576534 0.782288 0.419804 K\n0.182095 0.782327 0.268022 P\n0.817905 0.217673 0.731978 P\n0.206040 0.544824 0.406755 H\n0.793960 0.455176 0.593245 H\n0.381391 0.562867 0.222807 H\n0.618609 0.437133 0.777193 H\n0.402498 0.803996 0.006237 H\n0.597502 0.196004 0.993763 H\n0.239541 0.953797 0.038642 H\n0.760459 0.046203 0.961358 H\n0.023347 0.501336 0.248966 H\n0.976653 0.498664 0.751034 H\n0.185245 0.372876 0.225379 H\n0.814755 0.627124 0.774621 H\n0.138649 0.025794 0.680400 H\n0.861351 0.974206 0.319600 H\n0.043067 0.766013 0.017421 H\n0.956933 0.233987 0.982579 H\n0.206957 0.794852 0.850471 H\n0.793043 0.205148 0.149529 H\n0.143208 0.195936 0.472324 H\n0.856792 0.804064 0.527676 H\n0.258398 0.091404 0.338466 H\n0.741602 0.908596 0.661534 H\n0.227834 0.901259 0.560717 H\n0.772166 0.098741 0.439283 H\n0.221584 0.516243 0.955868 Pt\n0.778416 0.483757 0.044132 Pt\n0.240577 0.580114 0.279508 C\n0.759423 0.419886 0.720492 C\n0.262569 0.830742 0.053808 C\n0.737431 0.169258 0.946192 C\n0.155957 0.485478 0.200618 N\n0.844043 0.514522 0.799382 N\n0.175382 0.748723 0.966242 N\n0.824618 0.251277 0.033758 N\n0.267343 0.254124 0.947707 Cl\n0.732657 0.745876 0.052293 Cl\n0.294172 0.549221 0.679472 Cl\n0.705828 0.450779 0.320528 Cl\n0.280105 0.866158 0.348982 O\n0.719895 0.133842 0.651018 O\n0.985096 0.803606 0.326552 O\n0.014904 0.196394 0.673448 O\n0.240317 0.197610 0.368521 O\n0.759683 0.802390 0.631479 O\n0.229717 0.942632 0.660042 O\n0.770283 0.057368 0.339958 O\n",
"nsites": 50,
"nelements": 8,
"elements": [
"K",
"P",
"H",
"Pt",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-N-O-P-Pt",
"density": 2.509726635739156,
"density_atomic": 0.08139951030394321,
"volume": 614.2543095566739,
"volume_molar": 7.398251829173807,
"formula_full": "K2 P2 H24 Pt2 C4 N4 Cl4 O8",
"formula_reduced": "KPH12PtC2N2(ClO2)2",
"formula_anonymous": "ABCD2E2F2G4H12",
"energy": -271.31046355,
"energy_per_atom": -5.426209271,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.91446355,
"band_gap": 2.5977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.666000Z",
"spacegroup": 2
},
{
"id": "mp-570544",
"created_at": "2022-09-04T14:40:38.719266Z",
"structure_string": "Zr2 Se4 Cl24\n1.0\n0.000000 6.610054 11.376256\n6.263754 0.000000 11.376256\n6.263754 6.610054 0.000000\nZr Se Cl\n2 4 24\ndirect\n0.123324 0.123324 0.376676 Zr\n0.873324 0.873324 0.126676 Zr\n0.235238 0.675688 0.312284 Se\n0.473210 0.937716 0.574312 Se\n0.937716 0.473210 0.014762 Se\n0.675688 0.235238 0.776790 Se\n0.994302 0.103381 0.643769 Cl\n0.450167 0.314426 0.895199 Cl\n0.692509 0.711715 0.014626 Cl\n0.757982 0.146706 0.071784 Cl\n0.832156 0.922656 0.853554 Cl\n0.314426 0.450167 0.340208 Cl\n0.581967 0.470232 0.747020 Cl\n0.396446 0.858367 0.417844 Cl\n0.711715 0.692509 0.581150 Cl\n0.991452 0.606231 0.146619 Cl\n0.858367 0.396446 0.327344 Cl\n0.103381 0.994302 0.258548 Cl\n0.146706 0.757982 0.023528 Cl\n0.049220 0.502980 0.779768 Cl\n0.470232 0.581967 0.200780 Cl\n0.922656 0.832156 0.391633 Cl\n0.606231 0.991452 0.255698 Cl\n0.178216 0.226472 0.492018 Cl\n0.909792 0.354801 0.935574 Cl\n0.235374 0.668850 0.557491 Cl\n0.502980 0.049220 0.668033 Cl\n0.226472 0.178216 0.103294 Cl\n0.668850 0.235374 0.538285 Cl\n0.354801 0.909792 0.799833 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Se",
"Cl"
],
"chemical_system": "Cl-Se-Zr",
"density": 2.3781733144988344,
"density_atomic": 0.031845802847409496,
"volume": 942.039368382272,
"volume_molar": 18.910312259531782,
"formula_full": "Zr2 Se4 Cl24",
"formula_reduced": "Zr(SeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -114.86398634,
"energy_per_atom": -3.8287995446666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.12798634,
"band_gap": 2.5978000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.230000Z",
"spacegroup": 43
},
{
"id": "mp-1228588",
"created_at": "2022-09-04T14:44:43.714856Z",
"structure_string": "Ba4 Ti6 Nb8 O36\n1.0\n10.074959 0.000000 0.000000\n0.000000 7.513227 0.000000\n0.000000 3.723408 9.464558\nBa Ti Nb O\n4 6 8 36\ndirect\n0.087151 0.933557 0.204684 Ba\n0.587151 0.566443 0.795316 Ba\n0.912849 0.066443 0.795316 Ba\n0.412849 0.433557 0.204684 Ba\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.015057 0.407937 0.375757 Ti\n0.515057 0.092063 0.624243 Ti\n0.984943 0.592063 0.624243 Ti\n0.484943 0.907937 0.375757 Ti\n0.754199 0.651662 0.102914 Nb\n0.254199 0.848338 0.897086 Nb\n0.245801 0.348338 0.897086 Nb\n0.745801 0.151662 0.102914 Nb\n0.272127 0.486943 0.514838 Nb\n0.772127 0.013057 0.485162 Nb\n0.727873 0.513057 0.485162 Nb\n0.227873 0.986943 0.514838 Nb\n0.175100 0.957878 0.702296 O\n0.675100 0.542122 0.297704 O\n0.824900 0.042122 0.297704 O\n0.324900 0.457878 0.702296 O\n0.067093 0.522165 0.808157 O\n0.567093 0.977835 0.191843 O\n0.932907 0.477835 0.191843 O\n0.432907 0.022165 0.808157 O\n0.170997 0.538948 0.321262 O\n0.670997 0.961052 0.678738 O\n0.829003 0.461052 0.678738 O\n0.329003 0.038948 0.321262 O\n0.161281 0.356936 0.069295 O\n0.661281 0.143064 0.930705 O\n0.838719 0.643064 0.930705 O\n0.338719 0.856936 0.069295 O\n0.083466 0.387322 0.581522 O\n0.583466 0.112678 0.418478 O\n0.916534 0.612678 0.418478 O\n0.416534 0.887322 0.581522 O\n0.089351 0.744286 0.982963 O\n0.589351 0.755714 0.017037 O\n0.910649 0.255714 0.017037 O\n0.410649 0.244286 0.982963 O\n0.159795 0.749726 0.508538 O\n0.659795 0.750274 0.491462 O\n0.840205 0.250274 0.491462 O\n0.340205 0.249726 0.508538 O\n0.164674 0.123713 0.901425 O\n0.664674 0.376287 0.098575 O\n0.835326 0.876287 0.098575 O\n0.335326 0.623713 0.901425 O\n0.092981 0.160241 0.405929 O\n0.592981 0.339759 0.594071 O\n0.907019 0.839759 0.594071 O\n0.407019 0.660241 0.405929 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Ti",
"density": 4.996607434706462,
"density_atomic": 0.07537435778657102,
"volume": 716.4240145555289,
"volume_molar": 7.989641221292008,
"formula_full": "Ba4 Ti6 Nb8 O36",
"formula_reduced": "Ba2Ti3Nb4O18",
"formula_anonymous": "A2B3C4D18",
"energy": -492.43019282000006,
"energy_per_atom": -9.119077644814816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.6981928199999,
"band_gap": 2.5979,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.736000Z",
"spacegroup": 14
}
]
}