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=1710",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=1708",
"results": [
{
"id": "mp-1222979",
"created_at": "2022-09-04T14:41:46.649654Z",
"structure_string": "La4 Ho4 Si8 O28\n1.0\n8.652921 0.000000 0.000000\n0.000000 5.442923 0.000000\n0.000000 5.325156 12.976376\nLa Ho Si O\n4 4 8 28\ndirect\n0.805333 0.484086 0.771360 La\n0.305333 0.515914 0.728640 La\n0.194667 0.515914 0.228640 La\n0.694667 0.484086 0.271360 La\n0.607689 0.182451 0.590176 Ho\n0.107689 0.817549 0.909824 Ho\n0.392311 0.817549 0.409824 Ho\n0.892311 0.182451 0.090176 Ho\n0.244757 0.251328 0.021202 Si\n0.744757 0.748672 0.478798 Si\n0.755243 0.748672 0.978798 Si\n0.255243 0.251328 0.521202 Si\n0.501826 0.045858 0.182021 Si\n0.001826 0.954142 0.317979 Si\n0.498174 0.954142 0.817979 Si\n0.998174 0.045858 0.682021 Si\n0.418766 0.207630 0.070740 O\n0.918766 0.792370 0.429260 O\n0.581234 0.792370 0.929260 O\n0.081234 0.207630 0.570740 O\n0.251899 0.463596 0.902817 O\n0.751899 0.536404 0.597183 O\n0.748101 0.536404 0.097183 O\n0.248101 0.463596 0.402817 O\n0.156442 0.970818 0.040055 O\n0.656442 0.029182 0.459945 O\n0.843558 0.029182 0.959945 O\n0.343558 0.970818 0.540055 O\n0.130775 0.413606 0.074330 O\n0.630775 0.586394 0.425670 O\n0.869225 0.586394 0.925670 O\n0.369225 0.413606 0.574330 O\n0.422654 0.754644 0.244137 O\n0.922654 0.245356 0.255863 O\n0.577346 0.245356 0.755863 O\n0.077346 0.754644 0.744137 O\n0.480576 0.207874 0.259711 O\n0.980576 0.792126 0.240289 O\n0.519424 0.792126 0.740289 O\n0.019424 0.207874 0.759711 O\n0.681197 0.976348 0.168256 O\n0.181197 0.023652 0.331744 O\n0.318803 0.023652 0.831744 O\n0.818803 0.976348 0.668256 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"La",
"Ho",
"Si",
"O"
],
"chemical_system": "Ho-La-O-Si",
"density": 5.129855363203873,
"density_atomic": 0.07199532993020984,
"volume": 611.1507516203108,
"volume_molar": 8.364626935993886,
"formula_full": "La4 Ho4 Si8 O28",
"formula_reduced": "LaHoSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -381.76858511,
"energy_per_atom": -8.6765587525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.53258511,
"band_gap": 4.9618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.686000Z",
"spacegroup": 14
},
{
"id": "mp-26114",
"created_at": "2022-09-04T14:41:46.651019Z",
"structure_string": "Ti4 P16 O48\n1.0\n8.331770 0.000000 0.000000\n0.000000 9.303445 0.000000\n0.000000 0.000000 12.995855\nTi P O\n4 16 48\ndirect\n0.348121 0.750000 0.000000 Ti\n0.651879 0.250000 0.000000 Ti\n0.151879 0.250000 0.500000 Ti\n0.848121 0.750000 0.500000 Ti\n0.181209 0.506082 0.147280 P\n0.818791 0.006082 0.147280 P\n0.462949 0.017718 0.148257 P\n0.537051 0.517718 0.148257 P\n0.037051 0.517718 0.351743 P\n0.962949 0.017718 0.351743 P\n0.318791 0.006082 0.352720 P\n0.681209 0.506082 0.352720 P\n0.318791 0.493918 0.647280 P\n0.681209 0.993918 0.647280 P\n0.037051 0.982282 0.648257 P\n0.962949 0.482282 0.648257 P\n0.462949 0.482282 0.851743 P\n0.537051 0.982282 0.851743 P\n0.181209 0.993918 0.852720 P\n0.818791 0.493918 0.852720 P\n0.200782 0.634570 0.073280 O\n0.799218 0.134570 0.073280 O\n0.475927 0.136671 0.069424 O\n0.524073 0.636671 0.069424 O\n0.088174 0.379732 0.117631 O\n0.911826 0.879732 0.117631 O\n0.365541 0.887863 0.115631 O\n0.634459 0.387863 0.115631 O\n0.363686 0.464941 0.182821 O\n0.636314 0.964941 0.182821 O\n0.116652 0.584684 0.251794 O\n0.883348 0.084684 0.251794 O\n0.383348 0.084684 0.248206 O\n0.616652 0.584684 0.248206 O\n0.136314 0.964941 0.317179 O\n0.863686 0.464941 0.317179 O\n0.134459 0.387863 0.384369 O\n0.865541 0.887863 0.384369 O\n0.411826 0.879732 0.382369 O\n0.588174 0.379732 0.382369 O\n0.024073 0.636671 0.430576 O\n0.975927 0.136671 0.430576 O\n0.299218 0.134570 0.426720 O\n0.700782 0.634570 0.426720 O\n0.299218 0.365430 0.573280 O\n0.700782 0.865430 0.573280 O\n0.024073 0.863329 0.569424 O\n0.975927 0.363329 0.569424 O\n0.411826 0.620268 0.617631 O\n0.588174 0.120268 0.617631 O\n0.134459 0.112137 0.615631 O\n0.865541 0.612137 0.615631 O\n0.136314 0.535059 0.682821 O\n0.863686 0.035059 0.682821 O\n0.383348 0.415316 0.751794 O\n0.616652 0.915316 0.751794 O\n0.116652 0.915316 0.748206 O\n0.883348 0.415316 0.748206 O\n0.363686 0.035059 0.817179 O\n0.636314 0.535059 0.817179 O\n0.365541 0.612137 0.884369 O\n0.634459 0.112137 0.884369 O\n0.088174 0.120268 0.882369 O\n0.911826 0.620268 0.882369 O\n0.475927 0.363329 0.930576 O\n0.524073 0.863329 0.930576 O\n0.200782 0.865430 0.926720 O\n0.799218 0.365430 0.926720 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.3984570989389535,
"density_atomic": 0.06750298663994517,
"volume": 1007.3628351098871,
"volume_molar": 8.921295278565308,
"formula_full": "Ti4 P16 O48",
"formula_reduced": "Ti(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -542.3177289600001,
"energy_per_atom": -7.975260720000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.34172896,
"band_gap": 2.7703,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.043000Z",
"spacegroup": 60
},
{
"id": "mp-1111121",
"created_at": "2022-09-04T14:41:34.281999Z",
"structure_string": "Na2 Ga1 Ag1 Cl6\n1.0\n0.000000 5.058345 5.058345\n5.058345 0.000000 5.058345\n5.058345 5.058345 0.000000\nNa Ga Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.763685 0.236315 0.236315 Cl\n0.236315 0.236315 0.763685 Cl\n0.236315 0.763685 0.763685 Cl\n0.236315 0.763685 0.236315 Cl\n0.763685 0.236315 0.763685 Cl\n0.763685 0.763685 0.236315 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ga",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Ga-Na",
"density": 2.7987735754908676,
"density_atomic": 0.038631775113950544,
"volume": 258.85427139973285,
"volume_molar": 15.588568586964335,
"formula_full": "Na2 Ga1 Ag1 Cl6",
"formula_reduced": "Na2GaAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.38501177,
"energy_per_atom": -3.438501177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.70101177,
"band_gap": 1.1607,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.098000Z",
"spacegroup": 225
},
{
"id": "mp-755856",
"created_at": "2022-09-04T14:41:34.676239Z",
"structure_string": "Mg4 Sn2 O8\n1.0\n3.096980 0.000000 0.000000\n0.000000 5.239578 0.000000\n0.000000 0.000000 9.618862\nMg Sn O\n4 2 8\ndirect\n0.500000 0.052267 0.315454 Mg\n0.500000 0.447733 0.815454 Mg\n0.500000 0.552267 0.184546 Mg\n0.500000 0.947733 0.684546 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.168141 0.803609 O\n0.500000 0.250865 0.050803 O\n0.500000 0.249135 0.550803 O\n0.000000 0.331859 0.303609 O\n0.000000 0.668141 0.696391 O\n0.500000 0.750865 0.449197 O\n0.500000 0.749135 0.949197 O\n0.000000 0.831859 0.196391 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 4.921861245110416,
"density_atomic": 0.08969528847195697,
"volume": 156.08400662401647,
"volume_molar": 6.713998987675712,
"formula_full": "Mg4 Sn2 O8",
"formula_reduced": "Mg2SnO4",
"formula_anonymous": "AB2C4",
"energy": -90.41325614,
"energy_per_atom": -6.458089724285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.91725614,
"band_gap": 2.6409,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.990000Z",
"spacegroup": 55
},
{
"id": "mp-1224445",
"created_at": "2022-09-04T14:41:35.267844Z",
"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n-3.601065 3.617837 5.068995\n3.601065 -3.617837 5.068995\n3.601065 3.617837 -5.068995\nHf Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.628951 0.878951 0.750000 Cu\n0.371049 0.121049 0.250000 Cu\n0.237222 0.740135 0.497087 S\n0.743048 0.740135 0.002913 S\n0.749034 0.728613 0.479580 S\n0.749034 0.269454 0.020420 S\n0.762778 0.259865 0.502913 S\n0.256952 0.259865 0.997087 S\n0.250966 0.271387 0.520420 S\n0.250966 0.730546 0.979580 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.309214103018725,
"density_atomic": 0.05299882300683229,
"volume": 264.1568096369839,
"volume_molar": 11.362782073903155,
"formula_full": "Hf2 Cr2 Cu2 S8",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -98.54602451,
"energy_per_atom": -7.039001750714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.52202451,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9996298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.637000Z",
"spacegroup": 74
},
{
"id": "mp-1008228",
"created_at": "2022-09-04T14:41:34.678237Z",
"structure_string": "Sn8 P8 O8 F56\n1.0\n10.057369 0.000000 0.000000\n0.000000 11.207849 0.000000\n0.000000 0.000000 12.486726\nSn P O F\n8 8 8 56\ndirect\n0.657881 0.440344 0.000334 Sn\n0.842119 0.940344 0.999666 Sn\n0.157881 0.559656 0.499666 Sn\n0.342119 0.059656 0.500334 Sn\n0.342119 0.559656 0.999666 Sn\n0.157881 0.059656 0.000334 Sn\n0.842119 0.440344 0.500334 Sn\n0.657881 0.940344 0.499666 Sn\n0.567105 0.301413 0.240123 P\n0.932895 0.801413 0.759877 P\n0.067105 0.698587 0.259877 P\n0.432895 0.198587 0.740123 P\n0.432895 0.698587 0.759877 P\n0.067105 0.198587 0.240123 P\n0.932895 0.301413 0.740123 P\n0.567105 0.801413 0.259877 P\n0.597664 0.397456 0.163929 O\n0.902336 0.897456 0.836071 O\n0.097664 0.602544 0.336071 O\n0.402336 0.102544 0.663929 O\n0.402336 0.602544 0.836071 O\n0.097664 0.102544 0.163929 O\n0.902336 0.397456 0.663929 O\n0.597664 0.897456 0.336071 O\n0.452105 0.404318 0.966512 F\n0.047895 0.904318 0.033488 F\n0.952105 0.595682 0.533488 F\n0.547895 0.095682 0.466512 F\n0.547895 0.595682 0.033488 F\n0.952105 0.095682 0.966512 F\n0.047895 0.404318 0.466512 F\n0.452105 0.904318 0.533488 F\n0.691026 0.270850 0.982541 F\n0.808974 0.770850 0.017459 F\n0.191026 0.729150 0.517459 F\n0.308974 0.229150 0.482541 F\n0.308974 0.729150 0.017459 F\n0.191026 0.229150 0.982541 F\n0.808974 0.270850 0.482541 F\n0.691026 0.770850 0.517459 F\n0.822137 0.497134 0.061078 F\n0.677863 0.997134 0.938922 F\n0.322137 0.502866 0.438922 F\n0.177863 0.002866 0.561078 F\n0.177863 0.502866 0.938922 F\n0.322137 0.002866 0.061078 F\n0.677863 0.497134 0.561078 F\n0.822137 0.997134 0.438922 F\n0.683705 0.488546 0.851862 F\n0.816295 0.988546 0.148138 F\n0.183705 0.511454 0.648138 F\n0.316295 0.011454 0.351862 F\n0.316295 0.511454 0.148138 F\n0.183705 0.011454 0.851862 F\n0.816295 0.488546 0.351862 F\n0.683705 0.988546 0.648138 F\n0.451644 0.219901 0.207613 F\n0.048356 0.719901 0.792387 F\n0.951644 0.780099 0.292387 F\n0.548356 0.280099 0.707613 F\n0.548356 0.780099 0.792387 F\n0.951644 0.280099 0.207613 F\n0.048356 0.219901 0.707613 F\n0.451644 0.719901 0.292387 F\n0.680939 0.214084 0.261852 F\n0.819061 0.714084 0.738148 F\n0.180939 0.785916 0.238148 F\n0.319061 0.285916 0.761852 F\n0.319061 0.785916 0.738148 F\n0.180939 0.285916 0.261852 F\n0.819061 0.214084 0.761852 F\n0.680939 0.714084 0.238148 F\n0.528023 0.347976 0.350419 F\n0.971977 0.847976 0.649581 F\n0.028023 0.652024 0.149581 F\n0.471977 0.152024 0.850419 F\n0.471977 0.652024 0.649581 F\n0.028023 0.152024 0.350419 F\n0.971977 0.347976 0.850419 F\n0.528023 0.847976 0.149581 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sn",
"P",
"O",
"F"
],
"chemical_system": "F-O-P-Sn",
"density": 2.818891332540622,
"density_atomic": 0.056837471487901796,
"volume": 1407.5221487822253,
"volume_molar": 10.59537062848028,
"formula_full": "Sn8 P8 O8 F56",
"formula_reduced": "SnPOF7",
"formula_anonymous": "ABCD7",
"energy": -442.87157699,
"energy_per_atom": -5.535894712375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.50357699,
"band_gap": 4.4429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.641000Z",
"spacegroup": 61
},
{
"id": "mp-776394",
"created_at": "2022-09-04T14:41:46.655688Z",
"structure_string": "Sr8 Li32 Ni8 O32\n1.0\n5.169638 0.000000 0.000000\n0.000000 9.593206 0.000000\n0.000000 0.000000 17.878902\nSr Li Ni O\n8 32 8 32\ndirect\n0.237633 0.876426 0.517260 Sr\n0.262367 0.876426 0.017260 Sr\n0.737633 0.623574 0.517260 Sr\n0.762367 0.623574 0.017260 Sr\n0.237633 0.376426 0.982740 Sr\n0.262367 0.376426 0.482740 Sr\n0.762367 0.123574 0.482740 Sr\n0.737633 0.123574 0.982740 Sr\n0.692113 0.852569 0.407878 Li\n0.807887 0.852569 0.907878 Li\n0.593160 0.954066 0.282868 Li\n0.906840 0.954066 0.782868 Li\n0.007600 0.829732 0.319047 Li\n0.492400 0.829732 0.819047 Li\n0.226779 0.812138 0.190152 Li\n0.273221 0.812138 0.690152 Li\n0.726779 0.687862 0.190152 Li\n0.773221 0.687862 0.690152 Li\n0.507600 0.670268 0.319047 Li\n0.992400 0.670268 0.819047 Li\n0.093160 0.545934 0.282868 Li\n0.406840 0.545934 0.782868 Li\n0.307887 0.647431 0.907878 Li\n0.192113 0.647431 0.407878 Li\n0.692113 0.352569 0.092122 Li\n0.807887 0.352569 0.592122 Li\n0.593160 0.454066 0.217132 Li\n0.906840 0.454066 0.717132 Li\n0.007600 0.329732 0.180953 Li\n0.492400 0.329732 0.680953 Li\n0.273221 0.312138 0.809848 Li\n0.226779 0.312138 0.309848 Li\n0.726779 0.187862 0.309848 Li\n0.773221 0.187862 0.809848 Li\n0.992400 0.170268 0.680953 Li\n0.507600 0.170268 0.180953 Li\n0.406840 0.045934 0.717132 Li\n0.093160 0.045934 0.217132 Li\n0.307887 0.147431 0.592122 Li\n0.192113 0.147431 0.092122 Li\n0.734154 0.953783 0.127890 Ni\n0.765846 0.953783 0.627890 Ni\n0.234154 0.546217 0.127890 Ni\n0.265846 0.546217 0.627890 Ni\n0.734154 0.453783 0.372110 Ni\n0.765846 0.453783 0.872110 Ni\n0.234154 0.046217 0.372110 Ni\n0.265846 0.046217 0.872110 Ni\n0.354917 0.980781 0.140301 O\n0.145083 0.980781 0.640301 O\n0.762591 0.878147 0.021317 O\n0.737409 0.878147 0.521317 O\n0.877167 0.863782 0.217082 O\n0.622833 0.863782 0.717082 O\n0.346658 0.841491 0.369110 O\n0.153342 0.841491 0.869110 O\n0.846658 0.658509 0.369110 O\n0.653342 0.658509 0.869110 O\n0.377167 0.636218 0.217082 O\n0.122833 0.636218 0.717082 O\n0.237409 0.621853 0.521317 O\n0.262591 0.621853 0.021317 O\n0.854917 0.519219 0.140301 O\n0.645083 0.519219 0.640301 O\n0.354917 0.480781 0.359699 O\n0.145083 0.480781 0.859699 O\n0.737409 0.378147 0.978683 O\n0.762591 0.378147 0.478683 O\n0.877167 0.363782 0.282918 O\n0.622833 0.363782 0.782918 O\n0.346658 0.341491 0.130890 O\n0.153342 0.341491 0.630890 O\n0.653342 0.158509 0.630890 O\n0.846658 0.158509 0.130890 O\n0.377167 0.136218 0.282918 O\n0.122833 0.136218 0.782918 O\n0.262591 0.121853 0.478683 O\n0.237409 0.121853 0.978683 O\n0.854917 0.019219 0.359699 O\n0.645083 0.019219 0.859699 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Sr",
"density": 3.566876973309884,
"density_atomic": 0.09022465699589623,
"volume": 886.6755792004698,
"volume_molar": 6.6746064329996955,
"formula_full": "Sr8 Li32 Ni8 O32",
"formula_reduced": "SrLi4NiO4",
"formula_anonymous": "ABC4D4",
"energy": -441.22121556,
"energy_per_atom": -5.5152651945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.90921556,
"band_gap": 2.3488,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9741375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.719000Z",
"spacegroup": 61
},
{
"id": "mp-560131",
"created_at": "2022-09-04T14:41:35.260418Z",
"structure_string": "Si8 O16\n1.0\n-6.479032 6.479032 2.567979\n6.479032 -6.479032 2.567979\n6.479032 6.479032 -2.567979\nSi O\n8 16\ndirect\n0.928721 0.928721 0.399620 Si\n0.470899 0.071279 0.000000 Si\n0.500000 0.654390 0.154390 Si\n0.529101 0.529101 0.600380 Si\n0.345610 0.500000 0.845610 Si\n0.654390 0.500000 0.154390 Si\n0.500000 0.345610 0.845610 Si\n0.071279 0.470899 0.000000 Si\n0.253380 0.253380 0.841128 O\n0.087972 0.385696 0.852641 O\n0.252359 0.252359 0.467820 O\n0.412251 0.412251 0.158872 O\n0.215461 0.747641 0.000000 O\n0.235331 0.533055 0.147359 O\n0.533055 0.235331 0.147359 O\n0.784539 0.784539 0.532180 O\n0.466945 0.614304 0.702276 O\n0.912028 0.764669 0.297724 O\n0.587749 0.746620 0.000000 O\n0.746620 0.587749 0.000000 O\n0.747641 0.215461 0.000000 O\n0.764669 0.912028 0.297724 O\n0.614304 0.466945 0.702276 O\n0.385696 0.087972 0.852641 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8510936083004257,
"density_atomic": 0.05565952972560464,
"volume": 431.1930071690753,
"volume_molar": 10.819604099582753,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -198.77977993,
"energy_per_atom": -8.282490830416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.78777993,
"band_gap": 5.685499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.183000Z",
"spacegroup": 121
},
{
"id": "mp-765483",
"created_at": "2022-09-04T14:41:33.026697Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.750955 0.000000 0.000000\n-4.844571 8.465143 0.000000\n-0.044900 -0.080707 14.383587\nLi V P O\n6 6 16 58\ndirect\n0.303272 0.079765 0.556685 Li\n0.908681 0.677133 0.053122 Li\n0.772965 0.093195 0.052199 Li\n0.914723 0.225848 0.563368 Li\n0.698173 0.913090 0.452087 Li\n0.057924 0.038123 0.000409 Li\n0.997004 0.564714 0.255206 V\n0.005499 0.440138 0.750413 V\n0.429333 0.996830 0.755623 V\n0.561992 0.000782 0.243659 V\n0.436489 0.433048 0.244648 V\n0.563355 0.563899 0.749966 V\n0.304190 0.225832 0.841539 P\n0.319466 0.092227 0.339892 P\n0.769318 0.686506 0.341533 P\n0.671411 0.335565 0.131579 P\n0.662986 0.326374 0.633458 P\n0.912457 0.688747 0.839483 P\n0.084782 0.775422 0.658857 P\n0.777485 0.091043 0.840320 P\n0.214902 0.912062 0.161569 P\n0.906710 0.226392 0.344749 P\n0.082672 0.306432 0.166051 P\n0.338584 0.668331 0.363130 P\n0.334779 0.666512 0.867143 P\n0.226527 0.312216 0.658928 P\n0.679310 0.907663 0.663712 P\n0.694573 0.776005 0.158628 P\n0.230648 0.224381 0.575756 O\n0.342199 0.259376 0.326527 O\n0.195656 0.993064 0.080460 O\n0.344915 0.090056 0.829283 O\n0.459003 0.385761 0.831545 O\n0.520361 0.328840 0.174641 O\n0.618334 0.525974 0.320698 O\n0.796421 0.787849 0.078912 O\n0.740414 0.655155 0.828281 O\n0.517873 0.175116 0.675717 O\n0.479901 0.100128 0.313688 O\n0.652955 0.466952 0.681875 O\n0.677840 0.334631 0.028440 O\n0.656216 0.323300 0.530366 O\n0.815261 0.488872 0.173860 O\n0.617193 0.087520 0.828132 O\n0.677802 0.186001 0.171235 O\n0.913005 0.658277 0.332692 O\n0.007540 0.799771 0.754219 O\n0.999699 0.772598 0.574032 O\n0.981700 0.764847 0.930504 O\n0.912506 0.529992 0.823537 O\n0.818366 0.333916 0.671419 O\n0.080010 0.736443 0.165761 O\n0.897337 0.378613 0.322463 O\n0.739748 0.077356 0.332967 O\n0.198720 0.986917 0.258669 O\n0.261956 0.020013 0.431505 O\n0.757304 0.996263 0.576606 O\n0.257660 0.918765 0.664444 O\n0.093034 0.621222 0.678737 O\n0.916191 0.261648 0.826714 O\n0.183055 0.659407 0.321793 O\n0.076277 0.461410 0.175466 O\n0.992755 0.201026 0.086743 O\n0.974788 0.232518 0.437801 O\n0.012178 0.213276 0.263483 O\n0.083210 0.341577 0.659358 O\n0.329186 0.813803 0.824112 O\n0.378668 0.917758 0.170136 O\n0.186832 0.517529 0.821337 O\n0.331126 0.666516 0.969763 O\n0.349245 0.677787 0.465646 O\n0.343257 0.526244 0.316678 O\n0.520644 0.901542 0.681542 O\n0.480834 0.820423 0.317196 O\n0.257745 0.346210 0.166531 O\n0.199344 0.207348 0.750683 O\n0.208434 0.202219 0.925442 O\n0.379225 0.472377 0.676897 O\n0.482118 0.670100 0.821888 O\n0.538252 0.616281 0.168517 O\n0.657478 0.915013 0.158899 O\n0.792031 0.023700 0.929918 O\n0.792750 0.996856 0.751957 O\n0.654978 0.738890 0.666343 O\n0.764686 0.767078 0.427697 O\n0.790840 0.799592 0.254218 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4767368237315806,
"density_atomic": 0.07243522200786519,
"volume": 1187.2677078377963,
"volume_molar": 8.313829367909028,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.82977815,
"energy_per_atom": -7.6375555598837215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.78377815,
"band_gap": 0.8773000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.651000Z",
"spacegroup": 1
},
{
"id": "mp-1202319",
"created_at": "2022-09-04T14:41:35.303139Z",
"structure_string": "Cs20 Ge4 P12\n1.0\n14.544215 0.000000 0.000000\n0.000000 6.032269 0.000000\n0.000000 0.000000 15.976466\nCs Ge P\n20 4 12\ndirect\n0.560866 0.250000 0.550370 Cs\n0.060866 0.250000 0.949630 Cs\n0.439134 0.750000 0.449630 Cs\n0.939134 0.750000 0.050370 Cs\n0.616389 0.250000 0.310656 Cs\n0.116389 0.250000 0.189344 Cs\n0.383611 0.750000 0.689344 Cs\n0.883611 0.750000 0.810656 Cs\n0.854473 0.250000 0.450879 Cs\n0.354473 0.250000 0.049121 Cs\n0.145527 0.750000 0.549121 Cs\n0.645527 0.750000 0.950879 Cs\n0.273681 0.250000 0.793838 Cs\n0.773681 0.250000 0.706162 Cs\n0.726319 0.750000 0.206162 Cs\n0.226319 0.750000 0.293838 Cs\n0.047727 0.250000 0.649074 Cs\n0.547727 0.250000 0.850926 Cs\n0.952273 0.750000 0.350926 Cs\n0.452273 0.750000 0.149074 Cs\n0.261084 0.250000 0.436112 Ge\n0.761084 0.250000 0.063888 Ge\n0.738916 0.750000 0.563888 Ge\n0.238916 0.750000 0.936112 Ge\n0.105454 0.250000 0.412697 P\n0.605454 0.250000 0.087303 P\n0.894546 0.750000 0.587303 P\n0.394546 0.750000 0.912697 P\n0.307179 0.250000 0.573493 P\n0.807179 0.250000 0.926507 P\n0.692821 0.750000 0.426507 P\n0.192821 0.750000 0.073493 P\n0.364800 0.250000 0.327736 P\n0.864800 0.250000 0.172264 P\n0.635200 0.750000 0.672264 P\n0.135200 0.750000 0.827736 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"P"
],
"chemical_system": "Cs-Ge-P",
"density": 3.933524000831186,
"density_atomic": 0.025683298266434052,
"volume": 1401.6891298984376,
"volume_molar": 23.447692338917545,
"formula_full": "Cs20 Ge4 P12",
"formula_reduced": "Cs5GeP3",
"formula_anonymous": "AB3C5",
"energy": -112.15184108,
"energy_per_atom": -3.115328918888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.15184108,
"band_gap": 0.8685,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1795563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.367000Z",
"spacegroup": 62
},
{
"id": "mp-1210682",
"created_at": "2022-09-04T14:41:46.692671Z",
"structure_string": "Na12 Li12 Rh8 F48\n1.0\n-6.337795 6.337795 6.337795\n6.337795 -6.337795 6.337795\n6.337795 6.337795 -6.337795\nNa Li Rh F\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Na\n0.750000 0.625000 0.875000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.375000 0.125000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.125000 0.375000 0.750000 Na\n0.875000 0.625000 0.250000 Na\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.479098 0.380629 0.302039 F\n0.520902 0.619371 0.697961 F\n0.578590 0.177059 0.197961 F\n0.921410 0.119371 0.598469 F\n0.302039 0.479098 0.380629 F\n0.322941 0.921410 0.302039 F\n0.421410 0.822941 0.802039 F\n0.078590 0.880629 0.401531 F\n0.697961 0.520902 0.619371 F\n0.677059 0.078590 0.697961 F\n0.020902 0.322941 0.901531 F\n0.197961 0.578590 0.177059 F\n0.119371 0.020902 0.197961 F\n0.979098 0.677059 0.098469 F\n0.802039 0.421410 0.822941 F\n0.880629 0.979098 0.802039 F\n0.598469 0.921410 0.119371 F\n0.177059 0.479098 0.598469 F\n0.401531 0.078590 0.880629 F\n0.822941 0.520902 0.401531 F\n0.901531 0.020902 0.322941 F\n0.380629 0.578590 0.901531 F\n0.098469 0.979098 0.677059 F\n0.619371 0.421410 0.098469 F\n0.380629 0.302039 0.479098 F\n0.578590 0.901531 0.380629 F\n0.619371 0.697961 0.520902 F\n0.421410 0.098469 0.619371 F\n0.119371 0.598469 0.921410 F\n0.020902 0.197961 0.119371 F\n0.880629 0.401531 0.078590 F\n0.979098 0.802039 0.880629 F\n0.322941 0.901531 0.020902 F\n0.921410 0.302039 0.322941 F\n0.677059 0.098469 0.979098 F\n0.078590 0.697961 0.677059 F\n0.177059 0.197961 0.578590 F\n0.479098 0.598469 0.177059 F\n0.822941 0.802039 0.421410 F\n0.520902 0.401531 0.822941 F\n0.302039 0.322941 0.921410 F\n0.697961 0.677059 0.078590 F\n0.197961 0.119371 0.020902 F\n0.802039 0.880629 0.979098 F\n0.901531 0.380629 0.578590 F\n0.098469 0.619371 0.421410 F\n0.598469 0.177059 0.479098 F\n0.401531 0.822941 0.520902 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Rh",
"F"
],
"chemical_system": "F-Li-Na-Rh",
"density": 3.415238383070748,
"density_atomic": 0.07856252496035995,
"volume": 1018.2972102839789,
"volume_molar": 7.665411419806801,
"formula_full": "Na12 Li12 Rh8 F48",
"formula_reduced": "Na3Li3Rh2F12",
"formula_anonymous": "A2B3C3D12",
"energy": -401.71499189,
"energy_per_atom": -5.021437398625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.53899189,
"band_gap": 1.9933,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0770614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.216000Z",
"spacegroup": 230
},
{
"id": "mp-764354",
"created_at": "2022-09-04T14:41:35.315051Z",
"structure_string": "Li4 Mn4 F20\n1.0\n5.472968 0.000000 0.000000\n0.000000 5.472968 0.000000\n0.000000 0.000000 11.492108\nLi Mn F\n4 4 20\ndirect\n0.053905 0.315434 0.846430 Li\n0.315434 0.946095 0.596430 Li\n0.684566 0.053905 0.096430 Li\n0.946095 0.684566 0.346430 Li\n0.184709 0.480714 0.117136 Mn\n0.480714 0.815291 0.867136 Mn\n0.519286 0.184709 0.367136 Mn\n0.815291 0.519286 0.617136 Mn\n0.002180 0.728678 0.180915 F\n0.018757 0.769478 0.647964 F\n0.011458 0.515956 0.985308 F\n0.282481 0.429888 0.286288 F\n0.271322 0.002180 0.430915 F\n0.230522 0.018757 0.897964 F\n0.279410 0.583743 0.811488 F\n0.484044 0.011458 0.235308 F\n0.583743 0.720590 0.561488 F\n0.429888 0.717519 0.036288 F\n0.570112 0.282481 0.536288 F\n0.416257 0.279410 0.061488 F\n0.515956 0.988542 0.735308 F\n0.720590 0.416257 0.311488 F\n0.769478 0.981243 0.397964 F\n0.728678 0.997820 0.930915 F\n0.717519 0.570112 0.786288 F\n0.988542 0.484044 0.485308 F\n0.981243 0.230522 0.147964 F\n0.997820 0.271322 0.680915 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.026958078219434,
"density_atomic": 0.0813415633082841,
"volume": 344.22746331884656,
"volume_molar": 7.403522277013681,
"formula_full": "Li4 Mn4 F20",
"formula_reduced": "LiMnF5",
"formula_anonymous": "ABC5",
"energy": -155.53001987000002,
"energy_per_atom": -5.554643566785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.61801987,
"band_gap": 1.652,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.998839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.692000Z",
"spacegroup": 76
}
]
}