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=is_gap_direct&page=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=72",
"results": [
{
"id": "mp-777670",
"created_at": "2022-09-04T14:39:45.033945Z",
"structure_string": "Li4 V3 Cr3 Sn2 O16\n1.0\n5.947515 0.000000 0.000000\n2.965230 5.204300 0.000000\n0.057431 0.005910 9.771357\nLi V Cr Sn O\n4 3 3 2 16\ndirect\n0.672518 0.667487 0.104636 Li\n0.997873 0.998807 0.006799 Li\n0.994725 0.001462 0.505537 Li\n0.336891 0.335225 0.605830 Li\n0.653640 0.173786 0.281403 V\n0.828045 0.828327 0.781772 V\n0.171574 0.659460 0.287257 V\n0.830785 0.339269 0.785853 Cr\n0.339148 0.830786 0.786250 Cr\n0.166827 0.170873 0.286282 Cr\n0.663117 0.667129 0.508145 Sn\n0.330676 0.331895 0.006815 Sn\n0.835078 0.322597 0.400879 O\n0.517699 0.519552 0.663954 O\n0.676980 0.675858 0.891318 O\n0.993194 0.994115 0.692614 O\n0.983746 0.009997 0.193064 O\n0.316508 0.839525 0.401195 O\n0.966927 0.523548 0.661723 O\n0.521955 0.967590 0.662667 O\n0.158774 0.157568 0.900915 O\n0.835402 0.840828 0.399732 O\n0.485427 0.033361 0.162751 O\n0.036955 0.482241 0.161478 O\n0.353729 0.317813 0.394292 O\n0.679331 0.156570 0.899731 O\n0.495005 0.474360 0.158577 O\n0.157770 0.679672 0.900696 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn-V",
"density": 4.556881574562056,
"density_atomic": 0.09257746430163066,
"volume": 302.44941586185575,
"volume_molar": 6.5049748396424,
"formula_full": "Li4 V3 Cr3 Sn2 O16",
"formula_reduced": "Li4V3Cr3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.87958736,
"energy_per_atom": -7.781413834285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.79058736,
"band_gap": 0.6871,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9997231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.573000Z",
"spacegroup": 1
},
{
"id": "mp-13060",
"created_at": "2022-09-04T14:39:43.821512Z",
"structure_string": "Sc2 O3\n1.0\n1.694840 -2.935549 0.000000\n1.694840 2.935549 0.000000\n0.000000 0.000000 5.666015\nSc O\n2 3\ndirect\n0.666667 0.333333 0.751167 Sc\n0.333333 0.666667 0.248833 Sc\n0.666667 0.333333 0.352039 O\n0.333333 0.666667 0.647961 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Sc",
"O"
],
"chemical_system": "O-Sc",
"density": 4.061805999011981,
"density_atomic": 0.08868379094153335,
"volume": 56.38008870523313,
"volume_molar": 6.790576604884002,
"formula_full": "Sc2 O3",
"formula_reduced": "Sc2O3",
"formula_anonymous": "A2B3",
"energy": -46.69303556,
"energy_per_atom": -9.338607112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.63203556,
"band_gap": 3.3909,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.662000Z",
"spacegroup": 164
},
{
"id": "mp-1218829",
"created_at": "2022-09-04T14:39:45.047888Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n-1.918311 2.206103 6.370201\n1.918311 -2.206103 6.370201\n1.918311 2.206103 -6.370201\nSr Cu O F\n2 1 2 2\ndirect\n0.653504 0.653504 0.000000 Sr\n0.350840 0.350840 0.000000 Sr\n0.000283 0.000283 0.000000 Cu\n0.761893 0.261893 0.500000 O\n0.004987 0.504987 0.500000 O\n0.239063 0.739063 0.500000 F\n0.489429 0.989429 0.500000 F\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Sr",
"density": 4.754913164231129,
"density_atomic": 0.06491425996587695,
"volume": 107.83454981508908,
"volume_molar": 9.277069111109975,
"formula_full": "Sr2 Cu1 O2 F2",
"formula_reduced": "Sr2Cu(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -40.18125319,
"energy_per_atom": -5.740179027142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.88325319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6407101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.993000Z",
"spacegroup": 44
},
{
"id": "mp-753609",
"created_at": "2022-09-04T14:39:45.044361Z",
"structure_string": "Li8 Mn4 P8 O32\n1.0\n-2.030082 -1.102770 4.048811\n4.958807 -0.136950 -0.104141\n-0.966534 26.999599 7.992068\nLi Mn P O\n8 4 8 32\ndirect\n0.673942 0.208125 0.037749 Li\n0.424033 0.208265 0.287765 Li\n0.173928 0.208264 0.537759 Li\n0.923924 0.208103 0.787710 Li\n0.075823 0.791726 0.212276 Li\n0.825966 0.791754 0.462234 Li\n0.575896 0.791698 0.712258 Li\n0.325830 0.791622 0.962269 Li\n0.874610 0.499947 0.624993 Mn\n0.625175 0.500120 0.874966 Mn\n0.375346 0.500041 0.125022 Mn\n0.125345 0.500109 0.375005 Mn\n0.714707 0.157508 0.177930 P\n0.464764 0.157606 0.427912 P\n0.214157 0.157234 0.677905 P\n0.964556 0.157477 0.927882 P\n0.035654 0.842687 0.072111 P\n0.785690 0.842795 0.322097 P\n0.535125 0.842402 0.572094 P\n0.285515 0.842667 0.822063 P\n0.539820 0.149769 0.224321 O\n0.289952 0.149889 0.474305 O\n0.039258 0.149767 0.724301 O\n0.789751 0.149806 0.974298 O\n0.210349 0.850047 0.025711 O\n0.960513 0.850226 0.275703 O\n0.709970 0.850024 0.525693 O\n0.460476 0.850235 0.775682 O\n0.581786 0.263318 0.137198 O\n0.331916 0.263506 0.387180 O\n0.081367 0.263333 0.637162 O\n0.831645 0.263430 0.887154 O\n0.168412 0.736530 0.112847 O\n0.918501 0.736705 0.362834 O\n0.667947 0.736518 0.612820 O\n0.418194 0.736606 0.862794 O\n0.062524 0.166046 0.085986 O\n0.812544 0.166154 0.335972 O\n0.562025 0.165842 0.585928 O\n0.312377 0.166015 0.835918 O\n0.687856 0.834046 0.164085 O\n0.437901 0.834142 0.414062 O\n0.187246 0.833821 0.664035 O\n0.937644 0.833988 0.914023 O\n0.083870 0.378799 0.182442 O\n0.833986 0.378900 0.432421 O\n0.583480 0.378804 0.682417 O\n0.333783 0.378908 0.932394 O\n0.666287 0.621074 0.067608 O\n0.416374 0.621195 0.317590 O\n0.165985 0.621144 0.567577 O\n0.916276 0.621264 0.817537 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.954947196982713,
"density_atomic": 0.08940096151997447,
"volume": 581.6492251974479,
"volume_molar": 6.736102898238404,
"formula_full": "Li8 Mn4 P8 O32",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -381.10057098,
"energy_per_atom": -7.328857134230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.44457098,
"band_gap": 0.4944999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.283000Z",
"spacegroup": 2
},
{
"id": "mp-684605",
"created_at": "2022-09-04T14:39:45.105773Z",
"structure_string": "Cu17 Se10\n1.0\n2.038191 3.539672 0.000000\n-2.038191 3.539672 0.000000\n0.000000 2.457024 32.967264\nCu Se\n17 10\ndirect\n0.316111 0.316111 0.035373 Cu\n0.626158 0.626158 0.120667 Cu\n0.936935 0.936935 0.216892 Cu\n0.211526 0.211526 0.329865 Cu\n0.523757 0.523757 0.427837 Cu\n0.517922 0.517922 0.269684 Cu\n0.837895 0.837895 0.522948 Cu\n0.874140 0.874140 0.378033 Cu\n0.108586 0.108586 0.630341 Cu\n0.432322 0.432322 0.711578 Cu\n0.422268 0.422268 0.572730 Cu\n0.719674 0.719674 0.811802 Cu\n0.045347 0.045347 0.834537 Cu\n0.005775 0.005775 0.932322 Cu\n0.332051 0.332051 0.955348 Cu\n0.366679 0.366679 0.867676 Cu\n0.659224 0.659224 0.982787 Cu\n0.990757 0.990757 0.012771 Se\n0.295925 0.295925 0.106505 Se\n0.895560 0.895560 0.301890 Se\n0.608633 0.608633 0.198934 Se\n0.511714 0.511714 0.501035 Se\n0.200875 0.200875 0.404431 Se\n0.793336 0.793336 0.602199 Se\n0.100494 0.100494 0.701725 Se\n0.687006 0.687006 0.901151 Se\n0.392329 0.392329 0.789939 Se\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.527434113926192,
"density_atomic": 0.05676007525236313,
"volume": 475.6864729293306,
"volume_molar": 10.609818139290217,
"formula_full": "Cu17 Se10",
"formula_reduced": "Cu17Se10",
"formula_anonymous": "A10B17",
"energy": -109.87608457,
"energy_per_atom": -4.069484613703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.15608457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0292327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.677000Z",
"spacegroup": 8
},
{
"id": "mp-1221681",
"created_at": "2022-09-04T14:39:45.112994Z",
"structure_string": "Mn1 Sn1 Te2\n1.0\n6.970032 -2.033103 0.000000\n6.970032 2.033103 0.000000\n6.376992 0.000000 3.471141\nMn Sn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.271760 0.271760 0.271760 Te\n0.728240 0.728240 0.728240 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"Te"
],
"chemical_system": "Mn-Sn-Te",
"density": 7.238625824262556,
"density_atomic": 0.04065964543477829,
"volume": 98.37764095647017,
"volume_molar": 14.811100036915112,
"formula_full": "Mn1 Sn1 Te2",
"formula_reduced": "MnSnTe2",
"formula_anonymous": "ABC2",
"energy": -20.16478008,
"energy_per_atom": -5.04119502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.32078008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0130343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.265000Z",
"spacegroup": 166
},
{
"id": "mp-759643",
"created_at": "2022-09-04T14:39:45.134077Z",
"structure_string": "Fe10 P6 O26\n1.0\n6.235753 0.000000 0.000000\n-0.003629 8.534325 0.000000\n-0.103307 -0.821703 9.603576\nFe P O\n10 6 26\ndirect\n0.994890 0.125765 0.772745 Fe\n0.252899 0.834572 0.898250 Fe\n0.249894 0.761358 0.559618 Fe\n0.246485 0.582700 0.120257 Fe\n0.516725 0.124918 0.769171 Fe\n0.483275 0.875082 0.230829 Fe\n0.753515 0.417300 0.879743 Fe\n0.750106 0.238642 0.440382 Fe\n0.747101 0.165428 0.101750 Fe\n0.005110 0.874235 0.227255 Fe\n0.255481 0.472019 0.763376 P\n0.247859 0.108349 0.480217 P\n0.248014 0.176597 0.086951 P\n0.751986 0.823403 0.913049 P\n0.752141 0.891651 0.519783 P\n0.744519 0.527981 0.236624 P\n0.048967 0.367519 0.770650 O\n0.051710 0.208969 0.455074 O\n0.044660 0.107174 0.153311 O\n0.252326 0.117052 0.928055 O\n0.247498 0.054794 0.634296 O\n0.257652 0.593425 0.894572 O\n0.257052 0.556222 0.630298 O\n0.242996 0.813553 0.096132 O\n0.242250 0.949230 0.381762 O\n0.244465 0.354292 0.109585 O\n0.452303 0.199526 0.459891 O\n0.460438 0.365627 0.772539 O\n0.452164 0.108589 0.156883 O\n0.547836 0.891411 0.843117 O\n0.539562 0.634373 0.227461 O\n0.547697 0.800474 0.540109 O\n0.755535 0.645708 0.890415 O\n0.757750 0.050770 0.618238 O\n0.757004 0.186447 0.903868 O\n0.742948 0.443778 0.369702 O\n0.742348 0.406575 0.105428 O\n0.752502 0.945206 0.365704 O\n0.747674 0.882948 0.071945 O\n0.955340 0.892826 0.846689 O\n0.948290 0.791031 0.544926 O\n0.951033 0.632481 0.229350 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.769812160168506,
"density_atomic": 0.08217850400946108,
"volume": 511.0825574917329,
"volume_molar": 7.328121669514306,
"formula_full": "Fe10 P6 O26",
"formula_reduced": "Fe5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -336.89261435000003,
"energy_per_atom": -8.021252722619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.47061435,
"band_gap": 0.8651,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0000102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.622000Z",
"spacegroup": 2
},
{
"id": "mp-1193566",
"created_at": "2022-09-04T14:39:45.259244Z",
"structure_string": "Tm12 S18\n1.0\n3.405051 -5.897722 0.000000\n3.405051 5.897722 0.000000\n0.000000 0.000000 18.555822\nTm S\n12 18\ndirect\n0.000000 0.000000 0.455138 Tm\n0.000000 0.000000 0.955138 Tm\n0.000000 0.000000 0.157460 Tm\n0.000000 0.000000 0.657460 Tm\n0.666667 0.333333 0.491058 Tm\n0.333333 0.666667 0.491058 Tm\n0.333333 0.666667 0.991058 Tm\n0.666667 0.333333 0.991058 Tm\n0.666667 0.333333 0.292261 Tm\n0.333333 0.666667 0.292261 Tm\n0.333333 0.666667 0.792261 Tm\n0.666667 0.333333 0.792261 Tm\n0.631294 0.000000 0.395195 S\n0.368706 0.368706 0.395195 S\n0.000000 0.631294 0.395195 S\n0.368706 0.000000 0.895195 S\n0.631294 0.631294 0.895195 S\n0.000000 0.368706 0.895195 S\n0.699658 0.000000 0.052067 S\n0.300342 0.300342 0.052067 S\n0.000000 0.699658 0.052067 S\n0.300342 0.000000 0.552067 S\n0.699658 0.699658 0.552067 S\n0.000000 0.300342 0.552067 S\n0.339433 0.000000 0.223990 S\n0.660567 0.660567 0.223990 S\n0.000000 0.339433 0.223990 S\n0.660567 0.000000 0.723990 S\n0.339433 0.339433 0.723990 S\n0.000000 0.660567 0.723990 S\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 5.802770891070373,
"density_atomic": 0.040253453189090085,
"volume": 745.277674913389,
"volume_molar": 14.960556878713163,
"formula_full": "Tm12 S18",
"formula_reduced": "Tm2S3",
"formula_anonymous": "A2B3",
"energy": -197.92539645,
"energy_per_atom": -6.597513215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.87139645,
"band_gap": 2.4261000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.920000Z",
"spacegroup": 185
},
{
"id": "mp-1523299",
"created_at": "2022-09-04T14:39:45.262911Z",
"structure_string": "Na1 Sm1 Eu1 W1 O6\n1.0\n-0.000000 -4.225338 -4.225338\n4.225338 0.000000 -4.225338\n4.225338 -4.225338 0.000000\nNa Sm Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 -0.000000 Sm\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.730407 0.269593 0.269593 O\n0.269593 0.730407 0.730407 O\n0.730407 0.269593 0.730407 O\n0.269593 0.730407 0.269593 O\n0.730407 0.730407 0.269593 O\n0.269593 0.269593 0.730407 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sm",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-Na-O-Sm-W",
"density": 6.6603629235747475,
"density_atomic": 0.06628047894299563,
"volume": 150.87398521366262,
"volume_molar": 9.08584375978835,
"formula_full": "Na1 Sm1 Eu1 W1 O6",
"formula_reduced": "NaSmEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -87.09077302,
"energy_per_atom": -8.709077302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.53077302,
"band_gap": 0.4222999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.876000Z",
"spacegroup": 216
},
{
"id": "mp-1111269",
"created_at": "2022-09-04T14:39:45.430908Z",
"structure_string": "K2 Tl1 In1 I6\n1.0\n0.000000 6.254315 6.254315\n6.254315 0.000000 6.254315\n6.254315 6.254315 0.000000\nK Tl In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.764403 0.235597 0.235597 I\n0.235597 0.235597 0.764403 I\n0.235597 0.764403 0.764403 I\n0.235597 0.764403 0.235597 I\n0.764403 0.235597 0.764403 I\n0.764403 0.764403 0.235597 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"In",
"I"
],
"chemical_system": "I-In-K-Tl",
"density": 3.9327614158944324,
"density_atomic": 0.020437640327691433,
"volume": 489.2932765066214,
"volume_molar": 29.46592984044475,
"formula_full": "K2 Tl1 In1 I6",
"formula_reduced": "K2TlInI6",
"formula_anonymous": "ABC2D6",
"energy": -27.24889567,
"energy_per_atom": -2.724889567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.974895669999995,
"band_gap": 0.8332999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.051000Z",
"spacegroup": 225
},
{
"id": "mp-557969",
"created_at": "2022-09-04T14:39:45.048963Z",
"structure_string": "Li2 La4 S4 O16 F6\n1.0\n3.510775 7.917603 0.000000\n-3.510775 7.917603 0.000000\n0.000000 3.747483 7.442863\nLi La S O F\n2 4 4 16 6\ndirect\n0.593003 0.406997 0.250000 Li\n0.406997 0.593003 0.750000 Li\n0.786602 0.973302 0.965736 La\n0.973302 0.786602 0.465736 La\n0.026698 0.213398 0.534264 La\n0.213398 0.026698 0.034264 La\n0.241861 0.410947 0.155254 S\n0.758139 0.589053 0.844746 S\n0.410947 0.241861 0.655254 S\n0.589053 0.758139 0.344746 S\n0.181589 0.279350 0.170115 O\n0.279350 0.181589 0.670115 O\n0.604076 0.154978 0.510963 O\n0.395924 0.845022 0.489037 O\n0.154978 0.604076 0.010963 O\n0.710171 0.524119 0.380230 O\n0.845022 0.395924 0.989036 O\n0.475881 0.289829 0.119770 O\n0.289829 0.475881 0.619770 O\n0.148377 0.466330 0.337337 O\n0.466330 0.148377 0.837337 O\n0.818411 0.720650 0.829885 O\n0.533670 0.851623 0.162663 O\n0.720650 0.818411 0.329885 O\n0.524119 0.710171 0.880230 O\n0.851623 0.533670 0.662663 O\n0.005621 0.089241 0.335708 F\n0.089241 0.005621 0.835708 F\n0.994379 0.910759 0.664292 F\n0.910759 0.994379 0.164292 F\n0.306268 0.693732 0.250000 F\n0.693732 0.306268 0.750000 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"La",
"S",
"O",
"F"
],
"chemical_system": "F-La-Li-O-S",
"density": 4.284989695565438,
"density_atomic": 0.077336273002627,
"volume": 413.77737454341775,
"volume_molar": 7.78695497751157,
"formula_full": "Li2 La4 S4 O16 F6",
"formula_reduced": "LiLa2S2O8F3",
"formula_anonymous": "AB2C2D3E8",
"energy": -227.69942964,
"energy_per_atom": -7.11560717625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.93542964,
"band_gap": 4.512499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.637000Z",
"spacegroup": 15
},
{
"id": "mp-582619",
"created_at": "2022-09-04T14:39:45.441004Z",
"structure_string": "Cd6 I12\n1.0\n2.172286 -3.762510 0.000000\n2.172286 3.762510 0.000000\n0.000000 0.000000 44.016079\nCd I\n6 12\ndirect\n0.333333 0.666667 0.536780 Cd\n0.333333 0.666667 0.041399 Cd\n0.000000 0.000000 0.632197 Cd\n0.333333 0.666667 0.208008 Cd\n0.666667 0.333333 0.373857 Cd\n0.333333 0.666667 0.874370 Cd\n0.000000 0.000000 0.169528 I\n0.333333 0.666667 0.413244 I\n0.666667 0.333333 0.080823 I\n0.666667 0.333333 0.913798 I\n0.333333 0.666667 0.667133 I\n0.000000 0.000000 0.335373 I\n0.000000 0.000000 0.002899 I\n0.666667 0.333333 0.582277 I\n0.666667 0.333333 0.247413 I\n0.000000 0.000000 0.835824 I\n0.000000 0.000000 0.499029 I\n0.666667 0.333333 0.736048 I\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.0711484108764635,
"density_atomic": 0.025017072709669,
"volume": 719.5086415143636,
"volume_molar": 24.072123984643763,
"formula_full": "Cd6 I12",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -36.77632191,
"energy_per_atom": -2.043128995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.22832191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5711973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.419000Z",
"spacegroup": 156
}
]
}