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=-created_at&page=11486",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11484",
"results": [
{
"id": "mp-1217874",
"created_at": "2022-09-04T14:39:30.325612Z",
"structure_string": "Tb14 Ag51\n1.0\n6.417715 -11.115808 0.000000\n6.417715 11.115808 0.000000\n0.000000 0.000000 9.432628\nTb Ag\n14 51\ndirect\n0.133342 0.661274 0.500000 Tb\n0.527932 0.866658 0.500000 Tb\n0.338726 0.472068 0.500000 Tb\n0.197957 0.005006 0.500000 Tb\n0.807049 0.802043 0.500000 Tb\n0.994994 0.192951 0.500000 Tb\n0.779903 0.060035 0.000000 Tb\n0.280132 0.220097 0.000000 Tb\n0.939965 0.719868 0.000000 Tb\n0.549389 0.614905 0.000000 Tb\n0.065516 0.450611 0.000000 Tb\n0.385095 0.934484 0.000000 Tb\n0.666667 0.333333 0.692482 Tb\n0.666667 0.333333 0.307518 Tb\n0.770657 0.998197 0.667170 Ag\n0.227539 0.229343 0.667170 Ag\n0.001803 0.772461 0.667170 Ag\n0.561924 0.668674 0.666800 Ag\n0.106750 0.438076 0.666800 Ag\n0.331326 0.893250 0.666800 Ag\n0.561924 0.668674 0.333200 Ag\n0.106750 0.438076 0.333200 Ag\n0.331326 0.893250 0.333200 Ag\n0.770657 0.998197 0.332830 Ag\n0.227539 0.229343 0.332830 Ag\n0.001803 0.772461 0.332830 Ag\n0.159453 0.710616 0.847674 Ag\n0.551164 0.840547 0.847674 Ag\n0.289384 0.448836 0.847674 Ag\n0.170664 0.953321 0.848520 Ag\n0.782657 0.829336 0.848520 Ag\n0.046679 0.217343 0.848520 Ag\n0.170664 0.953321 0.151480 Ag\n0.782657 0.829336 0.151480 Ag\n0.046679 0.217343 0.151480 Ag\n0.159453 0.710616 0.152326 Ag\n0.551164 0.840547 0.152326 Ag\n0.289384 0.448836 0.152326 Ag\n0.725130 0.154199 0.500000 Ag\n0.429069 0.274870 0.500000 Ag\n0.845801 0.570931 0.500000 Ag\n0.606402 0.511656 0.500000 Ag\n0.905254 0.393598 0.500000 Ag\n0.488344 0.094746 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.859142 0.255465 0.759081 Ag\n0.396323 0.140858 0.759081 Ag\n0.744535 0.603677 0.759081 Ag\n0.477747 0.407844 0.768969 Ag\n0.930097 0.522253 0.768969 Ag\n0.592156 0.069903 0.768969 Ag\n0.477747 0.407844 0.231031 Ag\n0.930097 0.522253 0.231031 Ag\n0.592156 0.069903 0.231031 Ag\n0.859142 0.255465 0.240919 Ag\n0.396323 0.140858 0.240919 Ag\n0.744535 0.603677 0.240919 Ag\n0.333333 0.666667 0.696970 Ag\n0.000000 0.000000 0.697653 Ag\n0.000000 0.000000 0.302347 Ag\n0.333333 0.666667 0.303030 Ag\n0.796840 0.341389 0.000000 Ag\n0.544549 0.203160 0.000000 Ag\n0.658611 0.455451 0.000000 Ag\n",
"nsites": 65,
"nelements": 2,
"elements": [
"Tb",
"Ag"
],
"chemical_system": "Ag-Tb",
"density": 9.533069024661904,
"density_atomic": 0.04829800477382323,
"volume": 1345.811287741414,
"volume_molar": 12.468715401808703,
"formula_full": "Tb14 Ag51",
"formula_reduced": "Tb14Ag51",
"formula_anonymous": "A14B51",
"energy": -225.39427886,
"energy_per_atom": -3.467604290153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.39427886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4026308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.843000Z",
"spacegroup": 174
},
{
"id": "mp-1199615",
"created_at": "2022-09-04T14:39:30.324789Z",
"structure_string": "V4 Ni4 H56 O32 F16\n1.0\n6.508396 0.000000 0.000000\n2.102040 10.970807 0.000000\n0.235824 0.139134 14.084298\nV Ni H O F\n4 4 56 32 16\ndirect\n0.493776 0.236953 0.265814 V\n0.506224 0.763047 0.734186 V\n0.486815 0.733823 0.241413 V\n0.513185 0.266177 0.758587 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.603814 0.096850 0.064161 H\n0.396186 0.903150 0.935839 H\n0.600232 0.110644 0.952157 H\n0.399768 0.889356 0.047843 H\n0.044211 0.845213 0.853104 H\n0.955789 0.154787 0.146896 H\n0.805472 0.860775 0.886060 H\n0.194528 0.139225 0.113940 H\n0.821149 0.866147 0.129594 H\n0.178851 0.133853 0.870406 H\n0.052683 0.875253 0.165029 H\n0.947317 0.124747 0.834971 H\n0.669826 0.687513 0.042393 H\n0.330174 0.312487 0.957607 H\n0.616161 0.624369 0.945889 H\n0.383839 0.375631 0.054111 H\n0.772889 0.359757 0.911423 H\n0.227111 0.640243 0.088577 H\n0.927072 0.276550 0.981860 H\n0.072928 0.723450 0.018140 H\n0.054119 0.411699 0.180261 H\n0.945881 0.588301 0.819739 H\n0.885900 0.534999 0.184052 H\n0.114100 0.465001 0.815948 H\n0.803889 0.370735 0.381672 H\n0.196111 0.629265 0.618328 H\n0.043319 0.354997 0.347627 H\n0.956681 0.645003 0.652373 H\n0.602850 0.611034 0.450766 H\n0.397150 0.388966 0.549234 H\n0.598148 0.591408 0.562608 H\n0.401852 0.408592 0.437392 H\n0.819681 0.359735 0.622167 H\n0.180319 0.640265 0.377833 H\n0.050217 0.364952 0.660357 H\n0.949783 0.635048 0.339643 H\n0.897391 0.035816 0.685339 H\n0.102609 0.964184 0.314661 H\n0.074566 0.914661 0.683711 H\n0.925434 0.085339 0.316289 H\n0.738317 0.861757 0.544790 H\n0.261683 0.138243 0.455210 H\n0.917149 0.774744 0.488540 H\n0.082851 0.225256 0.511460 H\n0.625017 0.127878 0.450311 H\n0.374983 0.872122 0.549689 H\n0.667650 0.182825 0.551531 H\n0.332350 0.817175 0.448469 H\n0.548342 0.964168 0.306756 H\n0.451658 0.035832 0.693244 H\n0.702022 0.868823 0.366656 H\n0.297978 0.131177 0.633344 H\n0.680143 0.390594 0.133972 H\n0.319857 0.609406 0.866028 H\n0.477598 0.470579 0.177694 H\n0.522402 0.529421 0.822306 H\n0.684603 0.071061 0.005281 O\n0.315397 0.928939 0.994719 O\n0.948155 0.862844 0.908616 O\n0.051845 0.137156 0.091384 O\n0.960055 0.880420 0.109368 O\n0.039945 0.119580 0.890632 O\n0.718604 0.620608 0.997767 O\n0.281396 0.379392 0.002233 O\n0.843074 0.358765 0.973450 O\n0.156926 0.641235 0.026550 O\n0.942893 0.464316 0.143093 O\n0.057107 0.535684 0.856907 O\n0.947979 0.370813 0.403608 O\n0.052021 0.629187 0.596392 O\n0.685430 0.571339 0.504312 O\n0.314570 0.428661 0.495688 O\n0.962029 0.369228 0.603065 O\n0.037971 0.630772 0.396935 O\n0.989984 0.978056 0.643756 O\n0.010016 0.021944 0.356244 O\n0.827814 0.856486 0.486914 O\n0.172186 0.143514 0.513086 O\n0.712370 0.114224 0.507735 O\n0.287630 0.885776 0.492265 O\n0.630502 0.880649 0.304803 O\n0.369498 0.119351 0.695197 O\n0.535385 0.386803 0.154090 O\n0.464615 0.613197 0.845910 O\n0.377727 0.625124 0.193666 O\n0.622273 0.374876 0.806334 O\n0.462068 0.135651 0.351232 O\n0.537932 0.864349 0.648768 O\n0.439006 0.150727 0.153302 F\n0.560994 0.849273 0.846698 F\n0.792210 0.185188 0.239829 F\n0.207790 0.814812 0.760171 F\n0.561276 0.361865 0.349428 F\n0.438724 0.638135 0.650572 F\n0.210459 0.331543 0.258076 F\n0.789541 0.668457 0.741924 F\n0.773072 0.643199 0.257203 F\n0.226928 0.356801 0.742797 F\n0.422587 0.698483 0.375379 F\n0.577413 0.301517 0.624621 F\n0.242869 0.866327 0.241519 F\n0.757131 0.133673 0.758481 F\n0.581751 0.802172 0.122919 F\n0.418249 0.197828 0.877081 F\n",
"nsites": 112,
"nelements": 5,
"elements": [
"V",
"Ni",
"H",
"O",
"F"
],
"chemical_system": "F-H-Ni-O-V",
"density": 2.16463159976637,
"density_atomic": 0.11137052650308442,
"volume": 1005.6520653774421,
"volume_molar": 5.407302047578284,
"formula_full": "V4 Ni4 H56 O32 F16",
"formula_reduced": "VNiH14(O2F)4",
"formula_anonymous": "ABC4D8E14",
"energy": -619.83475535,
"energy_per_atom": -5.534238887053571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.49475535,
"band_gap": 2.6441,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.143521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.139000Z",
"spacegroup": 2
},
{
"id": "mp-752895",
"created_at": "2022-09-04T14:39:30.321889Z",
"structure_string": "Li6 Cu2 F8\n1.0\n5.124144 0.000000 0.000000\n0.000000 5.545271 0.000000\n0.000000 0.000000 6.436924\nLi Cu F\n6 2 8\ndirect\n0.496123 0.172165 0.000000 Li\n0.494782 0.665740 0.249443 Li\n0.994782 0.334260 0.250557 Li\n0.996123 0.827835 0.500000 Li\n0.994782 0.334260 0.749443 Li\n0.494782 0.665740 0.750557 Li\n0.992953 0.831345 0.000000 Cu\n0.492953 0.168655 0.500000 Cu\n0.866845 0.195144 0.000000 F\n0.408252 0.838649 0.000000 F\n0.365498 0.345219 0.231037 F\n0.865498 0.654781 0.268963 F\n0.908252 0.161351 0.500000 F\n0.366845 0.804856 0.500000 F\n0.865498 0.654781 0.731037 F\n0.365498 0.345219 0.768963 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 2.911787881239197,
"density_atomic": 0.08747772904904627,
"volume": 182.90369644860414,
"volume_molar": 6.884198784611288,
"formula_full": "Li6 Cu2 F8",
"formula_reduced": "Li3CuF4",
"formula_anonymous": "AB3C4",
"energy": -76.77368454,
"energy_per_atom": -4.79835528375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.07768454,
"band_gap": 0.9630999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.259000Z",
"spacegroup": 31
},
{
"id": "mp-1031242",
"created_at": "2022-09-04T14:39:30.319472Z",
"structure_string": "K1 Mg6 Si1 O8\n1.0\n8.688051 0.000000 -0.000000\n-0.000000 4.435456 0.000000\n0.000000 0.000000 4.435456\nK Mg Si O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253281 0.000000 0.500000 Mg\n0.746719 -0.000000 0.500000 Mg\n0.253281 0.500000 -0.000000 Mg\n0.746719 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Si\n0.276167 -0.000000 0.000000 O\n0.723833 0.000000 -0.000000 O\n0.234655 0.500000 0.500000 O\n0.765345 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": [
"K",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 3.3129587331193524,
"density_atomic": 0.09360974674479883,
"volume": 170.92237247067433,
"volume_molar": 6.433241162822187,
"formula_full": "K1 Mg6 Si1 O8",
"formula_reduced": "KMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -94.8239135,
"energy_per_atom": -5.92649459375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.3279135,
"band_gap": 0.5088999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.280000Z",
"spacegroup": 123
},
{
"id": "mp-772981",
"created_at": "2022-09-04T14:39:30.315588Z",
"structure_string": "Li4 Zn6 Ge12 O32\n1.0\n8.315846 0.000000 0.000000\n0.000000 8.316756 0.000000\n0.000000 0.036642 8.321442\nLi Zn Ge O\n4 6 12 32\ndirect\n0.623918 0.624079 0.376149 Li\n0.750241 0.249098 0.502489 Li\n0.250241 0.750902 0.497511 Li\n0.123918 0.375921 0.623851 Li\n0.998006 0.000687 0.747380 Zn\n0.499508 0.498323 0.748910 Zn\n0.251300 0.250224 0.998327 Zn\n0.751300 0.749776 0.001673 Zn\n0.498006 0.999313 0.252620 Zn\n0.999508 0.501677 0.251090 Zn\n0.625143 0.117765 0.878578 Ge\n0.132340 0.630735 0.867341 Ge\n0.878877 0.369809 0.874142 Ge\n0.632340 0.369265 0.132659 Ge\n0.378877 0.630191 0.125858 Ge\n0.125143 0.882235 0.121422 Ge\n0.115516 0.127881 0.372748 Ge\n0.378450 0.379997 0.378706 Ge\n0.873172 0.883158 0.369932 Ge\n0.373172 0.116842 0.630068 Ge\n0.878450 0.620003 0.621294 Ge\n0.615516 0.872119 0.627252 Ge\n0.103026 0.393623 0.878581 O\n0.639478 0.362258 0.890707 O\n0.111932 0.856694 0.899106 O\n0.637784 0.896257 0.855857 O\n0.395889 0.137999 0.850941 O\n0.854291 0.148745 0.863509 O\n0.352633 0.611799 0.896241 O\n0.888827 0.612459 0.862248 O\n0.137784 0.103743 0.144143 O\n0.388827 0.387541 0.137752 O\n0.611932 0.143306 0.100894 O\n0.852633 0.388201 0.103759 O\n0.139478 0.637742 0.109293 O\n0.354291 0.851255 0.136491 O\n0.603026 0.606377 0.121419 O\n0.895889 0.862001 0.149059 O\n0.360103 0.141670 0.388594 O\n0.897342 0.105817 0.392035 O\n0.142403 0.352949 0.371216 O\n0.607313 0.369301 0.352976 O\n0.370268 0.601074 0.354458 O\n0.877749 0.643703 0.397658 O\n0.110959 0.889839 0.360223 O\n0.648530 0.877380 0.391991 O\n0.148530 0.122620 0.608009 O\n0.610959 0.110161 0.639777 O\n0.377749 0.356297 0.602342 O\n0.870268 0.398926 0.645542 O\n0.107313 0.630699 0.647024 O\n0.642403 0.647051 0.628784 O\n0.397342 0.894183 0.607965 O\n0.860103 0.858330 0.611406 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Zn",
"density": 5.204721110286031,
"density_atomic": 0.09382849946958477,
"volume": 575.5181027647631,
"volume_molar": 6.418242638476941,
"formula_full": "Li4 Zn6 Ge12 O32",
"formula_reduced": "Li2Zn3(Ge3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy": -342.36208589,
"energy_per_atom": -6.340038627592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.37808589,
"band_gap": 2.7137,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.404000Z",
"spacegroup": 4
},
{
"id": "mp-1223970",
"created_at": "2022-09-04T14:39:30.315419Z",
"structure_string": "Ho4 Mn1 S7\n1.0\n1.897147 6.257014 0.000000\n-1.897147 6.257014 0.000000\n0.000000 2.945780 11.057493\nHo Mn S\n4 1 7\ndirect\n0.693013 0.693013 0.204008 Ho\n0.306759 0.306759 0.801638 Ho\n0.999386 0.999386 0.005846 Ho\n0.114016 0.114016 0.566721 Ho\n0.884925 0.884925 0.422152 Mn\n0.743860 0.743860 0.640167 S\n0.268198 0.268198 0.352551 S\n0.338481 0.338481 0.051179 S\n0.659768 0.659768 0.948723 S\n0.034638 0.034638 0.225328 S\n0.962900 0.962900 0.784649 S\n0.494056 0.494056 0.497037 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"S"
],
"chemical_system": "Ho-Mn-S",
"density": 5.940360256214197,
"density_atomic": 0.04571160467440746,
"volume": 262.5153959366129,
"volume_molar": 13.174205549978456,
"formula_full": "Ho4 Mn1 S7",
"formula_reduced": "Ho4MnS7",
"formula_anonymous": "AB4C7",
"energy": -81.43995192,
"energy_per_atom": -6.78666266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.91895192,
"band_gap": 0.4255000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0001844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.200000Z",
"spacegroup": 8
},
{
"id": "mp-1077179",
"created_at": "2022-09-04T14:39:30.315259Z",
"structure_string": "As4 W2\n1.0\n1.673138 4.582239 0.000000\n-1.673138 4.582239 0.000000\n0.000000 3.829405 6.800272\nAs W\n4 2\ndirect\n0.403954 0.403954 0.889543 As\n0.596046 0.596046 0.110457 As\n0.854541 0.854541 0.531613 As\n0.145459 0.145459 0.468387 As\n0.151826 0.151826 0.798686 W\n0.848174 0.848174 0.201314 W\n",
"nsites": 6,
"nelements": 2,
"elements": [
"As",
"W"
],
"chemical_system": "As-W",
"density": 10.627904781026299,
"density_atomic": 0.057542068582417685,
"volume": 104.27153816005382,
"volume_molar": 10.465631334359259,
"formula_full": "As4 W2",
"formula_reduced": "As2W",
"formula_anonymous": "AB2",
"energy": -44.94079717,
"energy_per_atom": -7.490132861666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.94079717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.137000Z",
"spacegroup": 12
},
{
"id": "mp-18990",
"created_at": "2022-09-04T14:39:30.309839Z",
"structure_string": "Ba8 Mn4 B24 O48\n1.0\n4.177667 -5.853846 0.000000\n6.277260 0.062197 10.613719\n-8.202549 -5.853846 7.322018\nBa Mn B O\n8 4 24 48\ndirect\n0.906084 0.187832 0.302028 Ba\n0.656084 0.687832 0.552028 Ba\n0.406084 0.187832 0.802028 Ba\n0.156084 0.687832 0.052028 Ba\n0.343916 0.312168 0.447972 Ba\n0.093916 0.812168 0.697972 Ba\n0.843916 0.312168 0.947972 Ba\n0.593916 0.812168 0.197972 Ba\n0.500000 0.000000 0.500000 Mn\n0.250000 0.500000 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.500000 0.250000 Mn\n0.385105 0.619075 0.370319 B\n0.135105 0.119075 0.620319 B\n0.885105 0.619075 0.870319 B\n0.635105 0.119075 0.120319 B\n0.132894 0.619075 0.507393 B\n0.882894 0.119075 0.757393 B\n0.632894 0.619075 0.007393 B\n0.382894 0.119075 0.257393 B\n0.053388 0.619075 0.312750 B\n0.803388 0.119075 0.562750 B\n0.553388 0.619075 0.812750 B\n0.303388 0.119075 0.062750 B\n0.196612 0.880925 0.437250 B\n0.946612 0.380925 0.687250 B\n0.696612 0.880925 0.937250 B\n0.446612 0.380925 0.187250 B\n0.864895 0.880925 0.379681 B\n0.614895 0.380925 0.629681 B\n0.364895 0.880925 0.879681 B\n0.114895 0.380925 0.129681 B\n0.117106 0.880925 0.242607 B\n0.867106 0.380925 0.492607 B\n0.617106 0.880925 0.742607 B\n0.367106 0.380925 0.992607 B\n0.002770 0.882357 0.459526 O\n0.752770 0.382357 0.709526 O\n0.502770 0.882357 0.959526 O\n0.252770 0.382357 0.209526 O\n0.323032 0.617643 0.478378 O\n0.073032 0.117643 0.728378 O\n0.823032 0.617643 0.978378 O\n0.573032 0.117643 0.228378 O\n0.003275 0.617643 0.422327 O\n0.753275 0.117643 0.672327 O\n0.503275 0.617643 0.922327 O\n0.253275 0.117643 0.172327 O\n0.246725 0.882357 0.327673 O\n0.996725 0.382357 0.577673 O\n0.746725 0.882357 0.827673 O\n0.496725 0.382357 0.077673 O\n0.247230 0.617643 0.290474 O\n0.997230 0.117643 0.540474 O\n0.747230 0.617643 0.790474 O\n0.497230 0.117643 0.040474 O\n0.926968 0.882357 0.271622 O\n0.676968 0.382357 0.521622 O\n0.426968 0.882357 0.771622 O\n0.176968 0.382357 0.021622 O\n0.320736 0.876328 0.518415 O\n0.070736 0.376328 0.768415 O\n0.820736 0.876328 0.018415 O\n0.570736 0.376328 0.268415 O\n0.179090 0.876328 0.142260 O\n0.929090 0.376328 0.392260 O\n0.679090 0.876328 0.642260 O\n0.429090 0.376328 0.892260 O\n0.685681 0.876328 0.401161 O\n0.435681 0.376328 0.651161 O\n0.185681 0.876328 0.901161 O\n0.935681 0.376328 0.151161 O\n0.929264 0.623672 0.231585 O\n0.679264 0.123672 0.481585 O\n0.429264 0.623672 0.731585 O\n0.179264 0.123672 0.981585 O\n0.070910 0.623672 0.607740 O\n0.820910 0.123672 0.857740 O\n0.570910 0.623672 0.107740 O\n0.320910 0.123672 0.357740 O\n0.564319 0.623672 0.348839 O\n0.314319 0.123672 0.598839 O\n0.064319 0.623672 0.848839 O\n0.814319 0.123672 0.098839 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"B",
"O"
],
"chemical_system": "B-Ba-Mn-O",
"density": 3.7449230471037214,
"density_atomic": 0.0807572420480062,
"volume": 1040.15439197473,
"volume_molar": 7.45709066738576,
"formula_full": "Ba8 Mn4 B24 O48",
"formula_reduced": "Ba2Mn(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -697.95270707,
"energy_per_atom": -8.30896079845238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.30470707,
"band_gap": 3.978800000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.505000Z",
"spacegroup": 148
},
{
"id": "mp-380",
"created_at": "2022-09-04T14:39:30.308843Z",
"structure_string": "Zn2 Se2\n1.0\n2.026764 -3.510457 0.000000\n2.026764 3.510457 0.000000\n0.000000 0.000000 6.662417\nZn Se\n2 2\ndirect\n0.333333 0.666667 0.000584 Zn\n0.666667 0.333333 0.500584 Zn\n0.333333 0.666667 0.374416 Se\n0.666667 0.333333 0.874416 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Se"
],
"chemical_system": "Se-Zn",
"density": 5.057366119356245,
"density_atomic": 0.04219211971564985,
"volume": 94.80443331498049,
"volume_molar": 14.273141052371148,
"formula_full": "Zn2 Se2",
"formula_reduced": "ZnSe",
"formula_anonymous": "AB",
"energy": -13.29664958,
"energy_per_atom": -3.324162395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.35264958,
"band_gap": 1.2004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.189000Z",
"spacegroup": 186
},
{
"id": "mp-6812",
"created_at": "2022-09-04T14:39:30.307970Z",
"structure_string": "K4 Ba4 P4 O16\n1.0\n5.737516 0.000000 0.000000\n0.000000 7.841218 0.000000\n0.000000 0.000000 10.150609\nK Ba P O\n4 4 4 16\ndirect\n0.250000 0.161568 0.417581 K\n0.250000 0.661568 0.082419 K\n0.750000 0.838432 0.582419 K\n0.750000 0.338432 0.917581 K\n0.250000 0.993714 0.806348 Ba\n0.750000 0.006286 0.193652 Ba\n0.250000 0.493714 0.693652 Ba\n0.750000 0.506286 0.306348 Ba\n0.250000 0.734587 0.416971 P\n0.750000 0.265413 0.583029 P\n0.750000 0.765413 0.916971 P\n0.250000 0.234587 0.083029 P\n0.250000 0.302509 0.937782 O\n0.750000 0.697491 0.062218 O\n0.250000 0.802509 0.562218 O\n0.750000 0.197491 0.437782 O\n0.250000 0.035311 0.082686 O\n0.750000 0.964689 0.917314 O\n0.250000 0.535311 0.417314 O\n0.750000 0.464689 0.582686 O\n0.473278 0.799384 0.345238 O\n0.973278 0.200616 0.654762 O\n0.026722 0.299384 0.154762 O\n0.526722 0.700616 0.845238 O\n0.473278 0.299384 0.154762 O\n0.973278 0.700616 0.845238 O\n0.026722 0.799384 0.345238 O\n0.526722 0.200616 0.654762 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Ba",
"P",
"O"
],
"chemical_system": "Ba-K-O-P",
"density": 3.947426512033127,
"density_atomic": 0.06131383691227597,
"volume": 456.66690277531745,
"volume_molar": 9.82182988909356,
"formula_full": "K4 Ba4 P4 O16",
"formula_reduced": "KBaPO4",
"formula_anonymous": "ABCD4",
"energy": -198.16577296,
"energy_per_atom": -7.077349034285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.17377296,
"band_gap": 4.9503,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.029000Z",
"spacegroup": 62
},
{
"id": "mp-1112362",
"created_at": "2022-09-04T14:39:30.293227Z",
"structure_string": "Cs3 Pr1 Cl6\n1.0\n0.000000 6.044012 6.044012\n6.044012 0.000000 6.044012\n6.044012 6.044012 0.000000\nCs Pr Cl\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pr\n0.771797 0.228203 0.228203 Cl\n0.228203 0.771797 0.771797 Cl\n0.228203 0.771797 0.228203 Cl\n0.771797 0.228203 0.771797 Cl\n0.228203 0.228203 0.771797 Cl\n0.771797 0.771797 0.228203 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Pr",
"Cl"
],
"chemical_system": "Cl-Cs-Pr",
"density": 2.829166184636586,
"density_atomic": 0.022646132841338852,
"volume": 441.57649652861414,
"volume_molar": 26.59235818402966,
"formula_full": "Cs3 Pr1 Cl6",
"formula_reduced": "Cs3PrCl6",
"formula_anonymous": "AB3C6",
"energy": -43.11250518,
"energy_per_atom": -4.311250518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.42850518,
"band_gap": 4.7154,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.179000Z",
"spacegroup": 225
},
{
"id": "mp-769637",
"created_at": "2022-09-04T14:39:30.287365Z",
"structure_string": "Li10 Ti12 Fe2 O32\n1.0\n8.436669 0.000000 0.000000\n0.000000 8.438451 0.000000\n0.000000 0.005260 8.438730\nLi Ti Fe O\n10 12 2 32\ndirect\n0.503632 0.248122 0.496925 Li\n0.375067 0.124622 0.874380 Li\n0.751365 0.003271 0.745777 Li\n0.251365 0.996729 0.254223 Li\n0.875067 0.875378 0.125620 Li\n0.003632 0.751878 0.503075 Li\n0.625043 0.624131 0.625098 Li\n0.247028 0.501605 0.750257 Li\n0.747028 0.498395 0.249743 Li\n0.125043 0.375869 0.374902 Li\n0.136198 0.136197 0.616368 Ti\n0.880905 0.120707 0.377987 Ti\n0.620771 0.122837 0.120152 Ti\n0.120771 0.877163 0.879848 Ti\n0.380905 0.879293 0.622013 Ti\n0.636198 0.863803 0.383632 Ti\n0.873170 0.636489 0.871862 Ti\n0.110276 0.634273 0.137450 Ti\n0.375644 0.615732 0.390859 Ti\n0.875644 0.384268 0.609141 Ti\n0.610276 0.365727 0.862550 Ti\n0.373170 0.363511 0.128138 Ti\n0.497714 0.746475 0.001855 Fe\n0.997714 0.253525 0.998145 Fe\n0.390722 0.142135 0.125524 O\n0.626594 0.140686 0.893339 O\n0.887788 0.137737 0.607524 O\n0.108028 0.124013 0.391576 O\n0.865528 0.131252 0.136915 O\n0.641632 0.108455 0.354683 O\n0.357876 0.109643 0.626432 O\n0.118782 0.112074 0.867532 O\n0.618782 0.887926 0.132468 O\n0.857876 0.890357 0.373568 O\n0.141632 0.891545 0.645317 O\n0.365528 0.868748 0.863085 O\n0.608028 0.875987 0.608424 O\n0.387788 0.862263 0.392476 O\n0.126594 0.859314 0.106661 O\n0.890722 0.857865 0.874476 O\n0.607806 0.643766 0.372555 O\n0.373889 0.641019 0.607778 O\n0.108720 0.641647 0.887216 O\n0.893087 0.623813 0.109463 O\n0.143403 0.624868 0.355198 O\n0.365464 0.615314 0.131040 O\n0.639185 0.613623 0.882258 O\n0.874728 0.606205 0.645079 O\n0.374728 0.393795 0.354921 O\n0.139185 0.386377 0.117742 O\n0.865464 0.384686 0.868960 O\n0.643403 0.375132 0.644802 O\n0.393087 0.376187 0.890537 O\n0.608720 0.358353 0.112784 O\n0.873889 0.358981 0.392222 O\n0.107806 0.356234 0.627445 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.503329790976219,
"density_atomic": 0.09321315156489907,
"volume": 600.7735932092196,
"volume_molar": 6.460612755708751,
"formula_full": "Li10 Ti12 Fe2 O32",
"formula_reduced": "Li5Ti6FeO16",
"formula_anonymous": "AB5C6D16",
"energy": -460.93683695,
"energy_per_atom": -8.231014945535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.44083695,
"band_gap": 2.6955,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.216000Z",
"spacegroup": 4
}
]
}