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_theoretical&page=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12182",
"results": [
{
"id": "mp-762454",
"created_at": "2022-09-04T14:40:40.802599Z",
"structure_string": "Li4 Cr4 O8\n1.0\n2.112845 4.799544 0.000000\n0.000002 -0.000002 5.738751\n5.267193 0.004797 0.000003\nLi Cr O\n4 4 8\ndirect\n0.500000 0.250040 0.000000 Li\n0.000001 0.750040 0.500000 Li\n0.500001 0.999959 0.499999 Li\n0.000000 0.499959 0.000000 Li\n0.500005 0.498981 0.500010 Cr\n0.499993 0.751015 0.000000 Cr\n0.999999 0.999020 0.999997 Cr\n0.999997 0.250987 0.499997 Cr\n0.769936 0.249502 0.269140 O\n0.269947 0.749497 0.769135 O\n0.730054 0.500503 0.730866 O\n0.230064 0.000497 0.230859 O\n0.230064 0.249502 0.730859 O\n0.730053 0.749495 0.230863 O\n0.769937 0.000498 0.769139 O\n0.269949 0.500504 0.269135 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.165067266311953,
"density_atomic": 0.1103309973784479,
"volume": 145.01817603549958,
"volume_molar": 5.458249180276483,
"formula_full": "Li4 Cr4 O8",
"formula_reduced": "LiCrO2",
"formula_anonymous": "ABC2",
"energy": -123.76362951,
"energy_per_atom": -7.735226844375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.27162951,
"band_gap": 1.7688999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.111000Z",
"spacegroup": 141
},
{
"id": "mp-1275120",
"created_at": "2022-09-04T14:40:40.840731Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n1.675737 5.046051 0.060113\n-6.120299 -0.173555 -0.139980\n1.680916 -2.863610 10.063774\nLi Mn O F\n8 4 4 12\ndirect\n0.250174 0.374978 0.250059 Li\n0.249827 0.875018 0.249938 Li\n0.749995 0.624999 0.749997 Li\n0.749993 0.124999 0.749996 Li\n0.317709 0.801820 0.862359 Li\n0.317698 0.301779 0.862354 Li\n0.182285 0.448178 0.637639 Li\n0.182292 0.948222 0.637645 Li\n0.859618 0.552859 0.375810 Mn\n0.640374 0.697141 0.124191 Mn\n0.859872 0.052891 0.375835 Mn\n0.640142 0.197100 0.124170 Mn\n0.920205 0.516683 0.200871 O\n0.919809 0.016450 0.200801 O\n0.580204 0.233554 0.299201 O\n0.579806 0.733325 0.299132 O\n0.445693 0.789771 0.701335 F\n0.445698 0.289802 0.701336 F\n0.054295 0.460224 0.798658 F\n0.054299 0.960200 0.798663 F\n0.860793 0.593040 0.556905 F\n0.860574 0.092950 0.556820 F\n0.639200 0.656959 0.943096 F\n0.639429 0.157048 0.943181 F\n0.341150 0.374281 0.072011 F\n0.341334 0.874530 0.072014 F\n0.158677 0.375476 0.427989 F\n0.158856 0.875724 0.427994 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.0673768798552423,
"density_atomic": 0.09117903065138537,
"volume": 307.08815173803964,
"volume_molar": 6.6047431267668335,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -171.87720785,
"energy_per_atom": -6.138471708928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.91320785,
"band_gap": 2.0397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.312000Z",
"spacegroup": 2
},
{
"id": "mp-771318",
"created_at": "2022-09-04T14:40:40.211294Z",
"structure_string": "Na6 Fe2 Si2 B2 O14\n1.0\n6.695084 0.000000 0.000000\n0.000000 5.277297 0.000000\n0.000000 0.301953 8.957007\nNa Fe Si B O\n6 2 2 2 14\ndirect\n0.750000 0.232554 0.910999 Na\n0.990995 0.741081 0.733295 Na\n0.509005 0.741081 0.733295 Na\n0.490995 0.258919 0.266705 Na\n0.009005 0.258919 0.266705 Na\n0.250000 0.767446 0.089001 Na\n0.250000 0.212005 0.657425 Fe\n0.750000 0.787995 0.342575 Fe\n0.750000 0.279183 0.577088 Si\n0.250000 0.720817 0.422912 Si\n0.250000 0.269831 0.934831 B\n0.750000 0.730169 0.065169 B\n0.750000 0.688432 0.917790 O\n0.250000 0.033318 0.873369 O\n0.250000 0.464747 0.825673 O\n0.945118 0.214687 0.682875 O\n0.554882 0.214687 0.682875 O\n0.750000 0.586258 0.528618 O\n0.250000 0.878728 0.577551 O\n0.750000 0.121272 0.422449 O\n0.250000 0.413742 0.471382 O\n0.445118 0.785313 0.317125 O\n0.054882 0.785313 0.317125 O\n0.750000 0.535253 0.174327 O\n0.750000 0.966682 0.126631 O\n0.250000 0.311568 0.082210 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Fe",
"Si",
"B",
"O"
],
"chemical_system": "B-Fe-Na-O-Si",
"density": 2.893315460699867,
"density_atomic": 0.0821566775019673,
"volume": 316.4684939867172,
"volume_molar": 7.3300685265124015,
"formula_full": "Na6 Fe2 Si2 B2 O14",
"formula_reduced": "Na3FeSiBO7",
"formula_anonymous": "ABCD3E7",
"energy": -179.59086341,
"energy_per_atom": -6.907340900384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.46086341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.072000Z",
"spacegroup": 11
},
{
"id": "mp-1208324",
"created_at": "2022-09-04T14:40:40.222812Z",
"structure_string": "Ti8 Al12\n1.0\n6.118791 0.000000 0.000000\n0.000000 6.118791 0.000000\n-3.059396 -3.059396 9.343292\nTi Al\n8 12\ndirect\n0.292350 0.524088 0.584701 Ti\n0.292350 0.060612 0.584701 Ti\n0.310612 0.042350 0.084701 Ti\n0.957650 0.689388 0.915299 Ti\n0.957650 0.225912 0.915299 Ti\n0.774088 0.042350 0.084701 Ti\n0.939388 0.707650 0.415299 Ti\n0.475912 0.707650 0.415299 Ti\n0.801044 0.077212 0.602089 Al\n0.801044 0.524877 0.602089 Al\n0.774877 0.551044 0.102089 Al\n0.448956 0.225123 0.897911 Al\n0.448956 0.672788 0.897911 Al\n0.327212 0.551044 0.102089 Al\n0.475123 0.198956 0.397911 Al\n0.922788 0.198956 0.397911 Al\n0.125000 0.375000 0.250000 Al\n0.125000 0.875000 0.250000 Al\n0.125000 0.875000 0.750000 Al\n0.625000 0.875000 0.750000 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"Al"
],
"chemical_system": "Al-Ti",
"density": 3.3547635573695476,
"density_atomic": 0.05717403397830851,
"volume": 349.80914601176966,
"volume_molar": 10.532999582091346,
"formula_full": "Ti8 Al12",
"formula_reduced": "Ti2Al3",
"formula_anonymous": "A2B3",
"energy": -110.05923589,
"energy_per_atom": -5.5029617945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.05923589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4930513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.478000Z",
"spacegroup": 141
},
{
"id": "mp-1310109",
"created_at": "2022-09-04T14:40:40.243258Z",
"structure_string": "Co6 O4 F8\n1.0\n-0.007532 4.639762 0.035403\n-0.035172 0.078990 9.330191\n4.635539 -0.006137 -0.014415\nCo O F\n6 4 8\ndirect\n0.503284 0.837159 0.499981 Co\n0.035720 0.658734 0.036061 Co\n0.527465 0.504564 0.472612 Co\n0.993284 0.334939 0.009383 Co\n0.967085 0.008629 0.956969 Co\n0.470843 0.161144 0.533257 Co\n0.834601 0.488594 0.182447 O\n0.319077 0.670505 0.293787 O\n0.670900 0.001668 0.703097 O\n0.179321 0.172126 0.812663 O\n0.775916 0.165004 0.209556 F\n0.268764 0.998558 0.286955 F\n0.728015 0.669935 0.713741 F\n0.220944 0.496658 0.794151 F\n0.809836 0.837070 0.192612 F\n0.309287 0.325327 0.313519 F\n0.701008 0.332380 0.691808 F\n0.184650 0.837005 0.797401 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.713618651319748,
"density_atomic": 0.08970570701659179,
"volume": 200.65612990119743,
"volume_molar": 6.713219214565865,
"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -110.45809662,
"energy_per_atom": -6.136560923333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.18609662,
"band_gap": 0.0042999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0658952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.394000Z",
"spacegroup": 1
},
{
"id": "mp-1516600",
"created_at": "2022-09-04T14:40:40.248555Z",
"structure_string": "K1 Nd1 Hf1 Ti1 O6\n1.0\n0.000000 -4.019254 -4.019254\n4.019254 0.000000 -4.019254\n4.019254 -4.019254 0.000000\nK Nd Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743901 0.256099 0.256099 O\n0.256099 0.743901 0.743901 O\n0.743901 0.256099 0.743901 O\n0.256099 0.743901 0.256099 O\n0.743901 0.743901 0.256099 O\n0.256099 0.256099 0.743901 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Nd",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-K-Nd-O-Ti",
"density": 6.4665149657685514,
"density_atomic": 0.07700761026677298,
"volume": 129.8572954719356,
"volume_molar": 7.820189120449069,
"formula_full": "K1 Nd1 Hf1 Ti1 O6",
"formula_reduced": "KNdHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -87.80455746,
"energy_per_atom": -8.780455746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.68255746,
"band_gap": 2.2033,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.897000Z",
"spacegroup": 216
},
{
"id": "mp-1185829",
"created_at": "2022-09-04T14:40:40.287521Z",
"structure_string": "Mg5 Sc1\n1.0\n1.618188 -8.291860 0.000000\n1.618188 8.291860 0.000000\n0.000000 0.000000 5.190693\nMg Sc\n5 1\ndirect\n0.997832 0.002168 0.000000 Mg\n0.332077 0.667923 0.000000 Mg\n0.667876 0.332124 0.000000 Mg\n0.444181 0.555819 0.500000 Mg\n0.111198 0.888802 0.500000 Mg\n0.780169 0.219831 0.500000 Sc\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 1.9846195603844532,
"density_atomic": 0.04307397722021634,
"volume": 139.29524012433103,
"volume_molar": 13.980925720445358,
"formula_full": "Mg5 Sc1",
"formula_reduced": "Mg5Sc",
"formula_anonymous": "AB5",
"energy": -14.40125953,
"energy_per_atom": -2.400209921666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.40125953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2429277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.628000Z",
"spacegroup": 38
},
{
"id": "mp-1245228",
"created_at": "2022-09-04T14:40:40.292942Z",
"structure_string": "B50 N50\n1.0\n10.941777 0.341542 -0.155371\n0.345483 10.690910 0.004323\n-0.159221 0.001234 10.430721\nB N\n50 50\ndirect\n0.668370 0.870940 0.447051 B\n0.888548 0.607587 0.958085 B\n0.330241 0.535556 0.652092 B\n0.342345 0.488718 0.168648 B\n0.677069 0.728919 0.368954 B\n0.568609 0.353669 0.471240 B\n0.735283 0.175566 0.219449 B\n0.641269 0.248948 0.683834 B\n0.951393 0.384636 0.620693 B\n0.862148 0.942575 0.699165 B\n0.470064 0.184932 0.832261 B\n0.501181 0.874860 0.598402 B\n0.914918 0.767250 0.540490 B\n0.395957 0.280735 0.061711 B\n0.414257 0.309019 0.303973 B\n0.058247 0.575181 0.631943 B\n0.179340 0.390937 0.533707 B\n0.280969 0.865574 0.916068 B\n0.345168 0.701255 0.275832 B\n0.317196 0.489486 0.927466 B\n0.188664 0.672419 0.830184 B\n0.980477 0.080939 0.867939 B\n0.331409 0.509734 0.412279 B\n0.144833 0.286371 0.418238 B\n0.350526 0.770383 0.723860 B\n0.274491 0.682783 0.050005 B\n0.739177 0.414706 0.189406 B\n0.046464 0.229493 0.048240 B\n0.364752 0.065624 0.992919 B\n0.980231 0.739565 0.770247 B\n0.818008 0.811264 0.416819 B\n0.930781 0.774306 0.029019 B\n0.408122 0.908262 0.371711 B\n0.806433 0.649356 0.195541 B\n0.910788 0.540444 0.488451 B\n0.707107 0.967290 0.339518 B\n0.096936 0.318037 0.267779 B\n0.458556 0.383835 0.781279 B\n0.724024 0.416412 0.509862 B\n0.532714 0.087380 0.613617 B\n0.400867 0.097339 0.226796 B\n0.019549 0.909840 0.203162 B\n0.889775 0.405608 0.826673 B\n0.475489 0.131114 0.457850 B\n0.717672 0.996755 0.645972 B\n0.377376 0.715639 0.507941 B\n0.327481 0.892376 0.144036 B\n0.409892 0.978748 0.781078 B\n0.098203 0.054665 0.366306 B\n0.656929 0.568535 0.338639 B\n0.426847 0.836672 0.489449 N\n0.184140 0.187557 0.712422 N\n0.292213 0.464441 0.539721 N\n0.608246 0.839828 0.013089 N\n0.426181 0.046390 0.357592 N\n0.626051 0.463867 0.416607 N\n0.354456 0.432671 0.296928 N\n0.087184 0.648312 0.739467 N\n0.274151 0.817730 0.042906 N\n0.855638 0.432688 0.508694 N\n0.250789 0.786584 0.808541 N\n0.362637 0.662723 0.636891 N\n0.338293 0.979364 0.893077 N\n0.659556 0.915152 0.970070 N\n0.076237 0.438578 0.607280 N\n0.651749 0.340726 0.586012 N\n0.035412 0.153007 0.954211 N\n0.065152 0.948421 0.316045 N\n0.483753 0.265371 0.419989 N\n0.903163 0.330804 0.724795 N\n0.132386 0.158715 0.419834 N\n0.546109 0.289799 0.784332 N\n0.213920 0.102807 0.656337 N\n0.356279 0.021398 0.123077 N\n0.937378 0.723819 0.897747 N\n0.462692 0.088798 0.738535 N\n0.866222 0.668075 0.083375 N\n0.919791 0.815513 0.667143 N\n0.409473 0.229543 0.193015 N\n0.870564 0.487197 0.918554 N\n0.320451 0.623089 0.164944 N\n0.360308 0.416881 0.045150 N\n0.064456 0.304214 0.149145 N\n0.240008 0.602212 0.941227 N\n0.412868 0.187181 0.957513 N\n0.359357 0.835140 0.265556 N\n0.928040 0.012721 0.784160 N\n0.730404 0.539555 0.222798 N\n0.980556 0.872953 0.091830 N\n0.793872 0.737728 0.303220 N\n0.613142 0.605040 0.824456 N\n0.620952 0.918619 0.578638 N\n0.663988 0.119272 0.658470 N\n0.438555 0.863453 0.717739 N\n0.974330 0.637989 0.529011 N\n0.731091 0.061388 0.263264 N\n0.736816 0.293814 0.180233 N\n0.649083 0.647105 0.736753 N\n0.349788 0.640821 0.399045 N\n0.357950 0.464475 0.788001 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 1.690816352039801,
"density_atomic": 0.08205703247933686,
"volume": 1218.6645919127216,
"volume_molar": 7.338969711726367,
"formula_full": "B50 N50",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -830.3145390099999,
"energy_per_atom": -8.3031453901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.26453901,
"band_gap": 1.7402,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.083000Z",
"spacegroup": 1
},
{
"id": "mp-1207440",
"created_at": "2022-09-04T14:40:40.267246Z",
"structure_string": "Zr14 Pt20\n1.0\n4.854116 -6.633872 0.000000\n4.854116 6.633872 0.000000\n0.000000 0.000000 9.741211\nZr Pt\n14 20\ndirect\n0.690157 0.309843 0.000000 Zr\n0.309843 0.690157 0.000000 Zr\n0.809843 0.190157 0.500000 Zr\n0.190157 0.809843 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.003342 0.503342 0.250000 Zr\n0.996658 0.496658 0.750000 Zr\n0.496658 0.996658 0.750000 Zr\n0.503342 0.003342 0.250000 Zr\n0.317754 0.317754 0.183338 Zr\n0.682246 0.682246 0.816662 Zr\n0.182246 0.182246 0.683338 Zr\n0.817754 0.817754 0.316662 Zr\n0.853773 0.146321 0.209428 Pt\n0.146227 0.853679 0.790572 Pt\n0.646227 0.353679 0.709428 Pt\n0.646321 0.353773 0.290572 Pt\n0.353773 0.646321 0.290572 Pt\n0.353679 0.646227 0.709428 Pt\n0.853679 0.146227 0.790572 Pt\n0.146321 0.853773 0.209428 Pt\n0.936708 0.644619 0.999941 Pt\n0.063292 0.355381 0.000059 Pt\n0.563292 0.855381 0.499941 Pt\n0.144619 0.436708 0.500059 Pt\n0.436708 0.144619 0.500059 Pt\n0.855381 0.563292 0.499941 Pt\n0.355381 0.063292 0.000059 Pt\n0.644619 0.936708 0.999941 Pt\n0.108106 0.108106 0.393560 Pt\n0.891894 0.891894 0.606440 Pt\n0.391894 0.391894 0.893560 Pt\n0.608106 0.608106 0.106440 Pt\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Zr",
"Pt"
],
"chemical_system": "Pt-Zr",
"density": 13.707535971339393,
"density_atomic": 0.05419493911549804,
"volume": 627.364852787095,
"volume_molar": 11.1119983863546,
"formula_full": "Zr14 Pt20",
"formula_reduced": "Zr7Pt10",
"formula_anonymous": "A7B10",
"energy": -277.6454037699999,
"energy_per_atom": -8.16604128735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.6454037699999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.290000Z",
"spacegroup": 64
},
{
"id": "mp-1105976",
"created_at": "2022-09-04T14:40:40.322298Z",
"structure_string": "Li2 B18\n1.0\n0.000000 0.000000 -5.011923\n-2.871074 -4.972846 0.000000\n-2.871074 4.972846 0.000000\nLi B\n2 18\ndirect\n0.584155 0.000000 0.000000 Li\n0.084155 0.000000 0.000000 Li\n0.312506 0.371525 0.000000 B\n0.312506 0.628475 0.628475 B\n0.312506 0.000000 0.371525 B\n0.812506 0.628475 0.000000 B\n0.812506 0.371525 0.371525 B\n0.812506 0.000000 0.628475 B\n0.472555 0.526453 0.830822 B\n0.472555 0.304370 0.473547 B\n0.472555 0.169178 0.695630 B\n0.472555 0.695630 0.169178 B\n0.472555 0.830822 0.526453 B\n0.472555 0.473547 0.304370 B\n0.972555 0.473547 0.169178 B\n0.972555 0.695630 0.526453 B\n0.972555 0.830822 0.304370 B\n0.972555 0.304370 0.830822 B\n0.972555 0.169178 0.473547 B\n0.972555 0.526453 0.695630 B\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Li",
"B"
],
"chemical_system": "B-Li",
"density": 2.4189657185161786,
"density_atomic": 0.13974819700262023,
"volume": 143.1145476576346,
"volume_molar": 4.30927975399002,
"formula_full": "Li2 B18",
"formula_reduced": "LiB9",
"formula_anonymous": "AB9",
"energy": -123.32554438,
"energy_per_atom": -6.1662772189999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.32554438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.140000Z",
"spacegroup": 185
},
{
"id": "mp-1094651",
"created_at": "2022-09-04T14:40:40.352830Z",
"structure_string": "Mg1 Ga5\n1.0\n2.553221 -4.422308 0.000000\n2.553221 4.422308 0.000000\n0.000000 0.000000 5.101025\nMg Ga\n1 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.663471 0.000000 Ga\n0.663471 0.000000 0.000000 Ga\n0.336529 0.336529 0.000000 Ga\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 5.375760736753999,
"density_atomic": 0.05208664784940712,
"volume": 115.19266928728445,
"volume_molar": 11.561774482802598,
"formula_full": "Mg1 Ga5",
"formula_reduced": "MgGa5",
"formula_anonymous": "AB5",
"energy": -17.00514097,
"energy_per_atom": -2.8341901616666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.00514097,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.946000Z",
"spacegroup": 189
},
{
"id": "mp-1228360",
"created_at": "2022-09-04T14:40:40.359346Z",
"structure_string": "Ba2 In1 Cu1 O4\n1.0\n4.221779 0.000000 0.000000\n0.000000 4.221779 0.000000\n0.000000 0.000000 8.265161\nBa In Cu O\n2 1 1 4\ndirect\n0.500000 0.500000 0.768651 Ba\n0.500000 0.500000 0.231349 Ba\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.718986 O\n0.000000 0.000000 0.281014 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"In",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-In-O",
"density": 5.827877794885125,
"density_atomic": 0.05430598291425662,
"volume": 147.31341871909677,
"volume_molar": 11.089276792040247,
"formula_full": "Ba2 In1 Cu1 O4",
"formula_reduced": "Ba2InCuO4",
"formula_anonymous": "ABC2D4",
"energy": -48.29016888,
"energy_per_atom": -6.03627111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.54216888,
"band_gap": 1.1107999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.066000Z",
"spacegroup": 123
}
]
}