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=updated_at&page=11480",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=11478",
"results": [
{
"id": "mp-1212846",
"created_at": "2022-09-04T14:48:11.789342Z",
"structure_string": "Ga4 Bi4 Se4\n1.0\n0.000000 0.000000 -8.933518\n-5.372737 -5.372737 -4.466759\n-5.372737 5.372737 -4.466759\nGa Bi Se\n4 4 4\ndirect\n0.250000 0.000000 0.500000 Ga\n0.750000 0.000000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.750000 0.500000 0.000000 Ga\n0.887366 0.500000 0.225268 Bi\n0.612634 0.500000 0.774732 Bi\n0.387366 0.225268 0.500000 Bi\n0.112634 0.774732 0.500000 Bi\n0.887820 0.224360 0.500000 Se\n0.612180 0.775640 0.500000 Se\n0.112180 0.500000 0.775640 Se\n0.387820 0.500000 0.224360 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ga",
"Bi",
"Se"
],
"chemical_system": "Bi-Ga-Se",
"density": 4.606169475805855,
"density_atomic": 0.02326684890651737,
"volume": 515.7552725860799,
"volume_molar": 25.882923743546186,
"formula_full": "Ga4 Bi4 Se4",
"formula_reduced": "GaBiSe",
"formula_anonymous": "ABC",
"energy": -41.50777607,
"energy_per_atom": -3.4589813391666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.61977607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.908000Z",
"spacegroup": 140
},
{
"id": "mp-694158",
"created_at": "2022-09-04T14:47:58.664727Z",
"structure_string": "Tl8 Sn10 S24\n1.0\n7.503992 0.000000 0.000000\n-3.687177 9.160628 0.000000\n-0.036952 -4.859672 16.674093\nTl Sn S\n8 10 24\ndirect\n0.312608 0.357662 0.701983 Tl\n0.687392 0.642338 0.298017 Tl\n0.101407 0.753216 0.854664 Tl\n0.898593 0.246784 0.145336 Tl\n0.417406 0.927568 0.612654 Tl\n0.582594 0.072432 0.387346 Tl\n0.624624 0.803747 0.856832 Tl\n0.375376 0.196253 0.143168 Tl\n0.683147 0.409375 0.582497 Sn\n0.316853 0.590625 0.417503 Sn\n0.017771 0.129102 0.597244 Sn\n0.982229 0.870898 0.402756 Sn\n0.884462 0.571826 0.729986 Sn\n0.115538 0.428174 0.270014 Sn\n0.687589 0.232337 0.947510 Sn\n0.312411 0.767663 0.052490 Sn\n0.184713 0.235074 0.942123 Sn\n0.815287 0.764926 0.057877 Sn\n0.471583 0.632273 0.521906 S\n0.528417 0.367727 0.478094 S\n0.012132 0.616449 0.545553 S\n0.987868 0.383551 0.454447 S\n0.730512 0.319639 0.721501 S\n0.269488 0.680361 0.278499 S\n0.330362 0.097648 0.672821 S\n0.669638 0.902352 0.327179 S\n0.881979 0.866089 0.592704 S\n0.118021 0.133911 0.407296 S\n0.810437 0.098161 0.670682 S\n0.189563 0.901839 0.329318 S\n0.210461 0.556031 0.798137 S\n0.789539 0.443969 0.201863 S\n0.337429 0.098231 0.908014 S\n0.662571 0.901769 0.091986 S\n0.693425 0.557296 0.803253 S\n0.306575 0.442704 0.196747 S\n0.961895 0.663640 0.007984 S\n0.038105 0.336360 0.992016 S\n0.469958 0.645067 0.016852 S\n0.530042 0.354933 0.983148 S\n0.170354 0.906838 0.087592 S\n0.829646 0.093162 0.912408 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"S"
],
"chemical_system": "S-Sn-Tl",
"density": 5.203463530441292,
"density_atomic": 0.03664286825656509,
"volume": 1146.198482769566,
"volume_molar": 16.434687147944672,
"formula_full": "Tl8 Sn10 S24",
"formula_reduced": "Tl4Sn5S12",
"formula_anonymous": "A4B5C12",
"energy": -112.39549177,
"energy_per_atom": -2.6760831373809526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.32349177000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.909000Z",
"spacegroup": 2
},
{
"id": "mp-5121",
"created_at": "2022-09-04T14:48:07.451513Z",
"structure_string": "Nd4 Te8 O22\n1.0\n2.651719 6.385159 0.000000\n-2.651719 6.385159 0.000000\n0.000000 4.200831 16.124340\nNd Te O\n4 8 22\ndirect\n0.133324 0.630506 0.537905 Nd\n0.369494 0.866676 0.962095 Nd\n0.866676 0.369494 0.462095 Nd\n0.630506 0.133324 0.037905 Nd\n0.603774 0.159597 0.698916 Te\n0.840403 0.396226 0.801084 Te\n0.396226 0.840403 0.301084 Te\n0.159597 0.603774 0.198916 Te\n0.148450 0.585796 0.874781 Te\n0.414204 0.851550 0.625219 Te\n0.851550 0.414204 0.125219 Te\n0.585796 0.148450 0.374781 Te\n0.850044 0.149956 0.750000 O\n0.149956 0.850044 0.250000 O\n0.196153 0.098285 0.830506 O\n0.901715 0.803847 0.669494 O\n0.803847 0.901715 0.169494 O\n0.098285 0.196153 0.330506 O\n0.610278 0.437863 0.900236 O\n0.562137 0.389722 0.599764 O\n0.389722 0.562137 0.099764 O\n0.437863 0.610278 0.400236 O\n0.044782 0.811765 0.953421 O\n0.188235 0.955218 0.546579 O\n0.679878 0.813143 0.373243 O\n0.186857 0.320122 0.126757 O\n0.320122 0.186857 0.626757 O\n0.813143 0.679878 0.873243 O\n0.252310 0.331212 0.445541 O\n0.668788 0.747690 0.054459 O\n0.747690 0.668788 0.554459 O\n0.331212 0.252310 0.945541 O\n0.811765 0.044782 0.453421 O\n0.955218 0.188235 0.046579 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nd",
"Te",
"O"
],
"chemical_system": "Nd-O-Te",
"density": 5.929498125118968,
"density_atomic": 0.06226840729771385,
"volume": 546.0232801112337,
"volume_molar": 9.67126191490223,
"formula_full": "Nd4 Te8 O22",
"formula_reduced": "Nd2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -230.40424393,
"energy_per_atom": -6.776595409705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.29024393,
"band_gap": 3.2920000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.914000Z",
"spacegroup": 15
},
{
"id": "mp-818418",
"created_at": "2022-09-04T14:48:06.004756Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O31\n1.0\n5.227301 -8.007486 0.000000\n5.227301 8.007486 0.000000\n-7.039036 0.000000 6.472749\nNa Al Fe Si B O\n1 6 3 6 3 31\ndirect\n0.219552 0.219552 0.219552 Na\n0.904864 0.566391 0.348932 Al\n0.348932 0.904864 0.566391 Al\n0.566391 0.348932 0.904864 Al\n0.348932 0.566391 0.904864 Al\n0.904864 0.348932 0.566391 Al\n0.566391 0.904864 0.348932 Al\n0.760235 0.565987 0.565987 Fe\n0.565987 0.760235 0.565987 Fe\n0.565987 0.565987 0.760235 Fe\n0.193291 0.000361 0.809744 Si\n0.809744 0.193291 0.000361 Si\n0.000361 0.809744 0.193291 Si\n0.809744 0.000361 0.193291 Si\n0.193291 0.809744 0.000361 Si\n0.000361 0.193291 0.809744 Si\n0.565379 0.565379 0.231443 B\n0.231443 0.565379 0.565379 B\n0.565379 0.231443 0.565379 B\n0.756130 0.756130 0.756130 O\n0.544288 0.544288 0.359070 O\n0.359070 0.544288 0.544288 O\n0.544288 0.359070 0.544288 O\n0.790569 0.398750 0.398750 O\n0.398750 0.790569 0.398750 O\n0.398750 0.398750 0.790569 O\n0.169787 0.169787 0.889884 O\n0.889884 0.169788 0.169788 O\n0.169787 0.889884 0.169787 O\n0.266760 0.991134 0.991134 O\n0.991134 0.266760 0.991134 O\n0.991134 0.991134 0.266760 O\n0.972679 0.774109 0.588642 O\n0.588642 0.972679 0.774109 O\n0.774109 0.588642 0.972679 O\n0.588642 0.774109 0.972679 O\n0.972679 0.588642 0.774109 O\n0.774109 0.972679 0.588642 O\n0.364091 0.079253 0.791174 O\n0.791174 0.364091 0.079253 O\n0.079253 0.791174 0.364091 O\n0.791174 0.079253 0.364091 O\n0.364091 0.791174 0.079253 O\n0.079253 0.364091 0.791174 O\n0.652734 0.503367 0.171158 O\n0.171158 0.652734 0.503367 O\n0.503367 0.171158 0.652734 O\n0.171158 0.503367 0.652734 O\n0.652734 0.171158 0.503367 O\n0.503367 0.652734 0.171158 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Na",
"Al",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Fe-Na-O-Si",
"density": 3.2156846082273858,
"density_atomic": 0.09227361724679331,
"volume": 541.8666948567858,
"volume_molar": 6.526395019167063,
"formula_full": "Na1 Al6 Fe3 Si6 B3 O31",
"formula_reduced": "NaAl6Fe3Si6B3O31",
"formula_anonymous": "AB3C3D6E6F31",
"energy": -402.79850786,
"energy_per_atom": -8.055970157199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.73350786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0234608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.916000Z",
"spacegroup": 160
},
{
"id": "mp-1521779",
"created_at": "2022-09-04T14:48:09.779157Z",
"structure_string": "Ca1 V1 Ge4 O12\n1.0\n0.000000 -3.882927 -3.406045\n0.000000 -3.882927 3.406045\n-7.621902 0.000000 0.000000\nCa V Ge O\n1 1 4 12\ndirect\n0.492328 0.507672 -0.000000 Ca\n0.055450 0.944550 0.500000 V\n0.490425 0.994839 0.237728 Ge\n0.490425 0.994839 0.762272 Ge\n0.005161 0.509575 0.762272 Ge\n0.005161 0.509575 0.237728 Ge\n0.328668 0.327974 0.252897 O\n0.672026 0.671332 0.252897 O\n0.672026 0.671332 0.747103 O\n0.328668 0.327974 0.747103 O\n0.169717 0.830283 0.232755 O\n0.839986 0.160014 0.338490 O\n0.839986 0.160014 0.661510 O\n0.169717 0.830283 0.767245 O\n0.560048 0.031758 -0.000000 O\n0.390136 0.987169 0.500000 O\n0.968242 0.439952 -0.000000 O\n0.012831 0.609864 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"V",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-V",
"density": 4.724265574874954,
"density_atomic": 0.08928315771321578,
"volume": 201.6057727014691,
"volume_molar": 6.744990784648958,
"formula_full": "Ca1 V1 Ge4 O12",
"formula_reduced": "CaV(GeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -124.03084976,
"energy_per_atom": -6.890602764444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.08684976,
"band_gap": 0.1006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.919000Z",
"spacegroup": 38
},
{
"id": "mp-726386",
"created_at": "2022-09-04T14:48:00.542468Z",
"structure_string": "K5 Na1 V2 Mo6 O30\n1.0\n-0.449682 0.000000 -9.215933\n-6.092984 -6.412005 -4.891702\n-6.092984 6.412005 -4.891702\nK Na V Mo O\n5 1 2 6 30\ndirect\n0.000000 0.500000 0.500000 K\n0.655728 0.997415 0.605656 K\n0.655728 0.605656 0.997415 K\n0.344272 0.002585 0.394344 K\n0.344272 0.394344 0.002585 K\n0.500000 0.000000 0.000000 Na\n0.749110 0.119591 0.119591 V\n0.250890 0.880409 0.880409 V\n0.091410 0.892340 0.239220 Mo\n0.091410 0.239220 0.892340 Mo\n0.908590 0.107660 0.760780 Mo\n0.908590 0.760780 0.107660 Mo\n0.900184 0.275698 0.275698 Mo\n0.099816 0.724302 0.724302 Mo\n0.038689 0.772296 0.384788 O\n0.038689 0.384788 0.772296 O\n0.961311 0.227704 0.615212 O\n0.961311 0.615212 0.227704 O\n0.312865 0.870316 0.197128 O\n0.312865 0.197128 0.870316 O\n0.687135 0.129684 0.802872 O\n0.687135 0.802872 0.129684 O\n0.913457 0.085087 0.371437 O\n0.913457 0.371437 0.085087 O\n0.086543 0.914913 0.628563 O\n0.086543 0.628563 0.914913 O\n0.812093 0.943419 0.236759 O\n0.812093 0.236759 0.943419 O\n0.187907 0.056581 0.763241 O\n0.187907 0.763241 0.056581 O\n0.060541 0.059168 0.059168 O\n0.939459 0.940832 0.940832 O\n0.739247 0.422639 0.422639 O\n0.260753 0.577361 0.577361 O\n0.132801 0.231917 0.231917 O\n0.867199 0.768083 0.768083 O\n0.677137 0.257915 0.257915 O\n0.322863 0.742085 0.742085 O\n0.544331 0.144443 0.144443 O\n0.455669 0.855557 0.855557 O\n0.429718 0.235425 0.469988 O\n0.429718 0.469988 0.235425 O\n0.570282 0.764575 0.530012 O\n0.570282 0.530012 0.764575 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.3023658492647003,
"density_atomic": 0.06359378339676205,
"volume": 691.8915285395695,
"volume_molar": 9.469700398901919,
"formula_full": "K5 Na1 V2 Mo6 O30",
"formula_reduced": "K5NaV2(MoO5)6",
"formula_anonymous": "AB2C5D6E30",
"energy": -316.65902301,
"energy_per_atom": -7.1967959775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.43702301,
"band_gap": 0.8217,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.919000Z",
"spacegroup": 12
},
{
"id": "mp-849742",
"created_at": "2022-09-04T14:47:59.014789Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.221719 0.000000 0.000000\n-2.531934 4.602480 0.000000\n-0.057434 -0.193914 20.134665\nLi Fe B O\n2 8 8 24\ndirect\n0.672299 0.654116 0.322460 Li\n0.342450 0.348849 0.453548 Li\n0.004677 0.674085 0.189367 Fe\n0.000424 0.673525 0.689899 Fe\n0.326328 0.997784 0.063986 Fe\n0.325488 0.992051 0.564801 Fe\n0.681472 0.006553 0.438713 Fe\n0.676203 0.006776 0.938694 Fe\n0.008407 0.321377 0.312075 Fe\n0.995741 0.326745 0.814510 Fe\n0.998782 0.343369 0.063541 B\n0.998171 0.333886 0.563516 B\n0.666577 0.004748 0.188931 B\n0.658200 0.005044 0.688909 B\n0.344838 0.999705 0.314351 B\n0.337135 0.996254 0.814043 B\n0.002705 0.664330 0.438762 B\n0.004909 0.664626 0.938255 B\n0.886316 0.274820 0.208798 O\n0.872756 0.269794 0.715588 O\n0.732364 0.129224 0.036570 O\n0.009773 0.601040 0.086356 O\n0.727602 0.111395 0.544611 O\n0.020147 0.594058 0.588269 O\n0.402884 0.980961 0.164637 O\n0.739738 0.660024 0.430504 O\n0.397673 0.992899 0.666181 O\n0.771456 0.708737 0.935634 O\n0.698720 0.763777 0.194525 O\n0.702863 0.772552 0.685698 O\n0.350055 0.261217 0.318636 O\n0.293349 0.228869 0.815714 O\n0.231263 0.296957 0.066220 O\n0.590379 0.978280 0.332736 O\n0.243923 0.306034 0.555564 O\n0.595430 0.010069 0.838080 O\n0.028567 0.421117 0.422673 O\n0.990879 0.406996 0.913976 O\n0.251173 0.916225 0.462887 O\n0.270978 0.875879 0.965087 O\n0.090613 0.747870 0.292185 O\n0.123941 0.729976 0.787477 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1952355911149897,
"density_atomic": 0.08679595282300609,
"volume": 483.89352998573804,
"volume_molar": 6.938273691493799,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.25386793,
"energy_per_atom": -8.029853998333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.71786793,
"band_gap": 1.2726999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9998455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.919000Z",
"spacegroup": 1
},
{
"id": "mp-1105792",
"created_at": "2022-09-04T14:47:58.962459Z",
"structure_string": "Tb10 Ge6 C2\n1.0\n4.272909 -7.400896 0.000000\n4.272909 7.400896 0.000000\n0.000000 0.000000 6.496447\nTb Ge C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.777544 0.777544 0.750000 Tb\n0.222456 0.000000 0.750000 Tb\n0.000000 0.222456 0.750000 Tb\n0.222456 0.222456 0.250000 Tb\n0.777544 0.000000 0.250000 Tb\n0.000000 0.777544 0.250000 Tb\n0.408270 0.408270 0.750000 Ge\n0.591730 0.000000 0.750000 Ge\n0.000000 0.591730 0.750000 Ge\n0.591730 0.591730 0.250000 Ge\n0.408270 0.000000 0.250000 Ge\n0.000000 0.408270 0.250000 Ge\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"C"
],
"chemical_system": "C-Ge-Tb",
"density": 8.281358167668268,
"density_atomic": 0.043808528382881476,
"volume": 410.8789010825034,
"volume_molar": 13.746503209071955,
"formula_full": "Tb10 Ge6 C2",
"formula_reduced": "Tb5Ge3C",
"formula_anonymous": "AB3C5",
"energy": -105.32880381,
"energy_per_atom": -5.851600211666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.32880381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.920000Z",
"spacegroup": 193
},
{
"id": "mp-1220829",
"created_at": "2022-09-04T14:48:06.357818Z",
"structure_string": "Na5 Li3 V8 O24\n1.0\n5.921021 0.000000 0.000000\n-1.726096 6.809480 0.000000\n-2.471312 -0.795648 13.590876\nNa Li V O\n5 3 8 24\ndirect\n0.105787 0.712053 0.856077 Na\n0.605625 0.710580 0.355276 Na\n0.394656 0.289429 0.644846 Na\n0.894102 0.288172 0.143925 Na\n0.792384 0.084911 0.542430 Na\n0.293953 0.087808 0.043913 Li\n0.706111 0.912068 0.956042 Li\n0.205341 0.910866 0.455456 Li\n0.851466 0.622116 0.598972 V\n0.350389 0.620059 0.098237 V\n0.060494 0.197563 0.813027 V\n0.555910 0.196675 0.308043 V\n0.650348 0.380481 0.902037 V\n0.151995 0.382127 0.400816 V\n0.439730 0.802222 0.691279 V\n0.942054 0.803465 0.189925 V\n0.738855 0.394527 0.548217 O\n0.245889 0.389590 0.048785 O\n0.006378 0.094857 0.699241 O\n0.497494 0.099017 0.192707 O\n0.754550 0.611029 0.951399 O\n0.255451 0.612223 0.450817 O\n0.502449 0.902304 0.806478 O\n0.001413 0.902208 0.305162 O\n0.141361 0.641299 0.677008 O\n0.641749 0.644389 0.175889 O\n0.855946 0.352031 0.822068 O\n0.356751 0.353669 0.320761 O\n0.359490 0.357358 0.824873 O\n0.857763 0.354441 0.324551 O\n0.644319 0.650773 0.678132 O\n0.143718 0.648196 0.177820 O\n0.866987 0.781871 0.509422 O\n0.361877 0.786932 0.011749 O\n0.044333 0.023382 0.895901 O\n0.532872 0.019055 0.388679 O\n0.638324 0.212936 0.988403 O\n0.150998 0.216005 0.487200 O\n0.444114 0.974682 0.607849 O\n0.956574 0.976632 0.106591 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Li",
"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.8100006112518177,
"density_atomic": 0.07299649225250772,
"volume": 547.9715362435904,
"volume_molar": 8.249904309330857,
"formula_full": "Na5 Li3 V8 O24",
"formula_reduced": "Na5Li3V8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -299.23602285000004,
"energy_per_atom": -7.480900571250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.14802285,
"band_gap": 3.0604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 1
},
{
"id": "mp-1178743",
"created_at": "2022-09-04T14:48:05.626177Z",
"structure_string": "Y4 Al1 Si2 O10 F5\n1.0\n7.521748 4.498685 0.000000\n-7.521748 4.498685 0.000000\n0.000000 1.198408 4.145213\nY Al Si O F\n4 1 2 10 5\ndirect\n0.156509 0.445496 0.880948 Y\n0.542018 0.804314 0.178394 Y\n0.804314 0.542018 0.178394 Y\n0.445496 0.156509 0.880948 Y\n0.997234 0.997234 0.006624 Al\n0.145262 0.833803 0.516714 Si\n0.833803 0.145262 0.516714 Si\n0.807188 0.807188 0.898799 O\n0.644044 0.064620 0.778229 O\n0.205268 0.205268 0.058903 O\n0.337350 0.900317 0.268312 O\n0.181210 0.993179 0.709921 O\n0.993179 0.181210 0.709921 O\n0.900317 0.337350 0.268312 O\n0.993529 0.810779 0.309766 O\n0.810779 0.993529 0.309766 O\n0.064620 0.644044 0.778229 O\n0.702409 0.432235 0.741236 F\n0.432235 0.702409 0.741236 F\n0.254621 0.535641 0.328578 F\n0.535641 0.254621 0.328578 F\n0.569521 0.569521 0.346227 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Y",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-O-Si-Y",
"density": 4.106561829940951,
"density_atomic": 0.0784226420792641,
"volume": 280.53122690974817,
"volume_molar": 7.679084254663652,
"formula_full": "Y4 Al1 Si2 O10 F5",
"formula_reduced": "Y4AlSi2(O2F)5",
"formula_anonymous": "AB2C4D5E10",
"energy": -178.94549118999998,
"energy_per_atom": -8.133885963181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.76549119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0216865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 8
},
{
"id": "mp-2723",
"created_at": "2022-09-04T14:48:09.956597Z",
"structure_string": "Ir2 O4\n1.0\n4.544939 0.000000 0.000000\n0.000000 4.544939 0.000000\n0.000000 0.000000 3.189507\nIr O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.691646 0.691646 0.000000 O\n0.191646 0.808354 0.500000 O\n0.308354 0.308354 0.000000 O\n0.808354 0.191646 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ir",
"O"
],
"chemical_system": "Ir-O",
"density": 11.302268731684567,
"density_atomic": 0.09106921086703865,
"volume": 65.88395729880673,
"volume_molar": 6.61270774465406,
"formula_full": "Ir2 O4",
"formula_reduced": "IrO2",
"formula_anonymous": "AB2",
"energy": -45.03406943,
"energy_per_atom": -7.505678238333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.28606943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 136
},
{
"id": "mp-779434",
"created_at": "2022-09-04T14:48:07.564311Z",
"structure_string": "Li20 La12 Nb8 O48\n1.0\n11.125378 0.000000 0.000000\n-3.642363 10.531706 0.000000\n-3.761545 -5.232619 9.114002\nLi La Nb O\n20 12 8 48\ndirect\n0.750632 0.932262 0.042245 Li\n0.432531 0.684074 0.887164 Li\n0.045497 0.108500 0.296559 Li\n0.536866 0.748422 0.427959 Li\n0.704167 0.819174 0.749863 Li\n0.387165 0.443776 0.192423 Li\n0.319495 0.608931 0.071057 Li\n0.069201 0.450725 0.751442 Li\n0.179394 0.754654 0.788419 Li\n0.889326 0.206421 0.455206 Li\n0.250803 0.697476 0.308559 Li\n0.797020 0.048016 0.616653 Li\n0.214878 0.970552 0.388552 Li\n0.743915 0.294661 0.685073 Li\n0.114123 0.806202 0.554827 Li\n0.913730 0.527444 0.241690 Li\n0.612972 0.561333 0.816131 Li\n0.293540 0.180314 0.250759 Li\n0.974054 0.890315 0.715849 Li\n0.581497 0.325867 0.113675 Li\n0.256582 0.371440 0.623158 La\n0.628295 0.880024 0.249072 La\n0.130141 0.245651 0.878788 La\n0.380475 0.753237 0.629534 La\n0.118263 0.373124 0.248719 La\n0.249233 0.867382 0.114825 La\n0.870071 0.619958 0.749238 La\n0.619737 0.248018 0.368095 La\n0.748585 0.138091 0.891602 La\n0.879853 0.746437 0.129487 La\n0.750245 0.635028 0.385207 La\n0.383989 0.133534 0.755552 La\n0.505702 0.502421 0.002761 Nb\n0.999719 0.001229 0.499924 Nb\n0.497884 0.494455 0.499355 Nb\n0.004956 0.000541 0.999666 Nb\n0.996766 0.497926 0.996044 Nb\n0.498757 0.003492 0.500701 Nb\n0.998430 0.495869 0.496583 Nb\n0.496857 0.002792 0.003019 Nb\n0.884727 0.972942 0.295938 O\n0.476238 0.588406 0.676982 O\n0.296170 0.325692 0.409534 O\n0.618863 0.699438 0.019723 O\n0.796906 0.889743 0.474217 O\n0.517652 0.620362 0.198978 O\n0.303682 0.482546 0.887045 O\n0.407720 0.820046 0.020695 O\n0.198163 0.583041 0.678081 O\n0.029255 0.325463 0.415680 O\n0.594916 0.915607 0.614636 O\n0.174500 0.202172 0.087946 O\n0.022841 0.199407 0.617428 O\n0.383167 0.585521 0.408493 O\n0.422495 0.820029 0.304232 O\n0.589605 0.913301 0.886939 O\n0.177940 0.474740 0.090626 O\n0.909968 0.019890 0.822331 O\n0.089760 0.609517 0.909849 O\n0.669424 0.080620 0.199870 O\n0.884547 0.399724 0.578758 O\n0.913422 0.298982 0.824156 O\n0.320723 0.906665 0.517528 O\n0.921088 0.110436 0.096159 O\n0.073429 0.872675 0.900165 O\n0.678343 0.100634 0.483409 O\n0.089897 0.700778 0.174163 O\n0.110472 0.592471 0.415244 O\n0.326278 0.907806 0.791755 O\n0.916346 0.389590 0.087553 O\n0.101800 0.981632 0.179299 O\n0.829475 0.531637 0.911590 O\n0.413130 0.085733 0.116124 O\n0.584872 0.169002 0.699704 O\n0.617201 0.415261 0.586107 O\n0.822570 0.805720 0.922065 O\n0.399657 0.070324 0.373240 O\n0.973167 0.799104 0.388312 O\n0.984435 0.680751 0.602344 O\n0.802298 0.429043 0.330302 O\n0.579302 0.171451 0.971658 O\n0.702126 0.530657 0.129841 O\n0.475310 0.389332 0.805255 O\n0.190869 0.113075 0.515605 O\n0.392595 0.312091 0.986917 O\n0.697748 0.676764 0.587581 O\n0.522122 0.411726 0.323188 O\n0.116043 0.020086 0.692922 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"La",
"Nb",
"O"
],
"chemical_system": "La-Li-Nb-O",
"density": 5.15774522162625,
"density_atomic": 0.08240623074173055,
"volume": 1067.8804164190071,
"volume_molar": 7.307870661957587,
"formula_full": "Li20 La12 Nb8 O48",
"formula_reduced": "Li5La3Nb2O12",
"formula_anonymous": "A2B3C5D12",
"energy": -688.40007329,
"energy_per_atom": -7.822728105568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.42407329,
"band_gap": 3.2385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 1
}
]
}