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=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=79",
"results": [
{
"id": "mp-1178705",
"created_at": "2022-09-04T14:40:01.920120Z",
"structure_string": "Y1 Mg1 Cu3 Se4\n1.0\n5.963744 0.000000 0.000000\n0.000000 5.963744 0.000000\n0.000000 0.000000 5.963744\nY Mg Cu Se\n1 1 3 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.254882 0.254882 0.254882 Se\n0.745118 0.745118 0.254882 Se\n0.254882 0.745118 0.745118 Se\n0.745118 0.254882 0.745118 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Cu",
"Se"
],
"chemical_system": "Cu-Mg-Se-Y",
"density": 4.851385675778241,
"density_atomic": 0.04243122122919036,
"volume": 212.10796529722535,
"volume_molar": 14.19271137041207,
"formula_full": "Y1 Mg1 Cu3 Se4",
"formula_reduced": "YMgCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -42.47850951,
"energy_per_atom": -4.71983439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.59050951,
"band_gap": 1.6511999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.148000Z",
"spacegroup": 215
},
{
"id": "mp-23835",
"created_at": "2022-09-04T14:40:01.257871Z",
"structure_string": "Hg2 H24 C4 Br8 N12\n1.0\n5.659867 5.191758 0.000000\n-5.659867 5.191758 0.000000\n0.000000 4.361011 12.813080\nHg H C Br N\n2 24 4 8 12\ndirect\n0.212060 0.787940 0.750000 Hg\n0.787940 0.212060 0.250000 Hg\n0.122583 0.435235 0.349006 H\n0.564765 0.877417 0.150994 H\n0.877417 0.564765 0.650994 H\n0.435235 0.122583 0.849006 H\n0.340038 0.392190 0.352686 H\n0.607810 0.659962 0.147314 H\n0.659962 0.607810 0.647314 H\n0.392190 0.340038 0.852686 H\n0.144823 0.833610 0.437292 H\n0.166389 0.855177 0.062708 H\n0.855177 0.166390 0.562708 H\n0.833610 0.144823 0.937292 H\n0.016687 0.688572 0.388133 H\n0.533651 0.614327 0.394936 H\n0.983313 0.311428 0.611867 H\n0.688572 0.016687 0.888133 H\n0.466349 0.385673 0.605064 H\n0.385673 0.466349 0.105064 H\n0.792991 0.444638 0.936929 H\n0.555362 0.207009 0.563071 H\n0.207009 0.555362 0.063071 H\n0.444638 0.792991 0.436929 H\n0.614327 0.533651 0.894936 H\n0.311428 0.983313 0.111867 H\n0.621629 0.265783 0.898275 C\n0.265783 0.621629 0.398275 C\n0.378371 0.734217 0.101725 C\n0.734217 0.378371 0.601725 C\n0.446868 0.175177 0.219347 Br\n0.991809 0.777529 0.930247 Br\n0.008191 0.222471 0.069753 Br\n0.777529 0.991809 0.430247 Br\n0.175177 0.446868 0.719347 Br\n0.222471 0.008191 0.569753 Br\n0.824823 0.553132 0.280653 Br\n0.553132 0.824823 0.780653 Br\n0.422104 0.671637 0.419727 N\n0.130737 0.719365 0.411405 N\n0.577896 0.328363 0.580273 N\n0.671637 0.422104 0.919727 N\n0.869263 0.280635 0.588595 N\n0.719365 0.130737 0.911405 N\n0.328363 0.577896 0.080273 N\n0.280635 0.869263 0.088595 N\n0.241348 0.470243 0.366005 N\n0.529757 0.758652 0.133995 N\n0.758652 0.529757 0.633995 N\n0.470243 0.241348 0.866005 N\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 2.8242363747052597,
"density_atomic": 0.06639965215451263,
"volume": 753.0159929701066,
"volume_molar": 9.069536608394305,
"formula_full": "Hg2 H24 C4 Br8 N12",
"formula_reduced": "HgH12C2(Br2N3)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -260.61355621,
"energy_per_atom": -5.2122711242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.00955621,
"band_gap": 2.7234,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.042000Z",
"spacegroup": 15
},
{
"id": "mp-1111622",
"created_at": "2022-09-04T14:40:01.996079Z",
"structure_string": "K2 Na1 Tb1 Cl6\n1.0\n0.000000 5.375459 5.375459\n5.375459 0.000000 5.375459\n5.375459 5.375459 0.000000\nK Na Tb Cl\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 Na\n0.000000 0.000000 0.000000 Tb\n0.754505 0.245495 0.245495 Cl\n0.245495 0.245495 0.754505 Cl\n0.245495 0.754505 0.754505 Cl\n0.245495 0.754505 0.245495 Cl\n0.754505 0.245495 0.754505 Cl\n0.754505 0.754505 0.245495 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Tb",
"Cl"
],
"chemical_system": "Cl-K-Na-Tb",
"density": 2.527418770233742,
"density_atomic": 0.03219017540236364,
"volume": 310.6537903259057,
"volume_molar": 18.708008529701303,
"formula_full": "K2 Na1 Tb1 Cl6",
"formula_reduced": "K2NaTbCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.51365791,
"energy_per_atom": -4.351365791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.82965791,
"band_gap": 4.9113,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.767000Z",
"spacegroup": 225
},
{
"id": "mp-1195803",
"created_at": "2022-09-04T14:40:02.206425Z",
"structure_string": "Na12 Nb12 O36\n1.0\n5.613677 0.000000 0.000000\n0.000000 5.653924 0.000000\n0.000000 0.000000 23.805242\nNa Nb O\n12 12 36\ndirect\n0.988550 0.005277 0.250000 Na\n0.511450 0.505277 0.250000 Na\n0.011450 0.994723 0.750000 Na\n0.488550 0.494723 0.750000 Na\n0.503835 0.517346 0.084360 Na\n0.996165 0.017346 0.415640 Na\n0.496165 0.482654 0.584360 Na\n0.003835 0.982654 0.915640 Na\n0.496165 0.482654 0.915640 Na\n0.003835 0.982654 0.584360 Na\n0.503835 0.517346 0.415640 Na\n0.996165 0.017346 0.084360 Na\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.005875 0.521886 0.333261 Nb\n0.494125 0.021886 0.166739 Nb\n0.994125 0.478114 0.833261 Nb\n0.505875 0.978114 0.666739 Nb\n0.994125 0.478114 0.666739 Nb\n0.505875 0.978114 0.833261 Nb\n0.005875 0.521886 0.166739 Nb\n0.494125 0.021886 0.333261 Nb\n0.950183 0.494182 0.250000 O\n0.549817 0.994182 0.250000 O\n0.049817 0.505818 0.750000 O\n0.450183 0.005818 0.750000 O\n0.447449 0.987982 0.083704 O\n0.052551 0.487982 0.416296 O\n0.552551 0.012018 0.583704 O\n0.947449 0.512018 0.916296 O\n0.552551 0.012018 0.916296 O\n0.947449 0.512018 0.583704 O\n0.447449 0.987982 0.416296 O\n0.052551 0.487982 0.083704 O\n0.744480 0.743929 0.009510 O\n0.755520 0.243929 0.490490 O\n0.255520 0.256071 0.509510 O\n0.244480 0.756071 0.990490 O\n0.255520 0.256071 0.990490 O\n0.244480 0.756071 0.509510 O\n0.744480 0.743929 0.490490 O\n0.755520 0.243929 0.009510 O\n0.792519 0.782329 0.341212 O\n0.707481 0.282329 0.158788 O\n0.207481 0.217671 0.841212 O\n0.292519 0.717671 0.658788 O\n0.207481 0.217671 0.658788 O\n0.292519 0.717671 0.841212 O\n0.792519 0.782329 0.158788 O\n0.707481 0.282329 0.341212 O\n0.794361 0.801213 0.675015 O\n0.705639 0.301213 0.824985 O\n0.205639 0.198787 0.175015 O\n0.294361 0.698787 0.324985 O\n0.205639 0.198787 0.324985 O\n0.294361 0.698787 0.175015 O\n0.794361 0.801213 0.824985 O\n0.705639 0.301213 0.675015 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Na",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O",
"density": 4.322393844410946,
"density_atomic": 0.07941110927419917,
"volume": 755.5617916483899,
"volume_molar": 7.58349910364066,
"formula_full": "Na12 Nb12 O36",
"formula_reduced": "NaNbO3",
"formula_anonymous": "ABC3",
"energy": -484.63768872,
"energy_per_atom": -8.077294812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.90568872,
"band_gap": 1.6547999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.054000Z",
"spacegroup": 62
},
{
"id": "mp-560925",
"created_at": "2022-09-04T14:40:01.842674Z",
"structure_string": "Na10 Fe6 F28\n1.0\n7.428808 0.000000 0.000000\n0.000000 7.528727 0.000000\n0.000000 7.345847 10.578188\nNa Fe F\n10 6 28\ndirect\n0.698452 0.994389 0.247480 Na\n0.801548 0.994389 0.747480 Na\n0.301548 0.005611 0.752520 Na\n0.254292 0.510775 0.261652 Na\n0.754292 0.489225 0.238348 Na\n0.245708 0.510775 0.761652 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.745708 0.489225 0.738348 Na\n0.198452 0.005611 0.252520 Na\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.291309 0.644125 0.390950 F\n0.573455 0.749421 0.502759 F\n0.337524 0.386135 0.642832 F\n0.059583 0.812490 0.175927 F\n0.208691 0.644125 0.890950 F\n0.436048 0.048757 0.128274 F\n0.837524 0.613865 0.857168 F\n0.063952 0.048757 0.628274 F\n0.791309 0.355875 0.109050 F\n0.247283 0.993350 0.946247 F\n0.936047 0.951243 0.371726 F\n0.662476 0.613865 0.357168 F\n0.994179 0.315345 0.381617 F\n0.005821 0.684655 0.618383 F\n0.073455 0.250579 0.997241 F\n0.505821 0.315345 0.881617 F\n0.559583 0.187510 0.324073 F\n0.708691 0.355875 0.609050 F\n0.440417 0.812490 0.675927 F\n0.426545 0.250579 0.497241 F\n0.752717 0.006650 0.053753 F\n0.252717 0.993350 0.446247 F\n0.494179 0.684655 0.118383 F\n0.940417 0.187510 0.824073 F\n0.926545 0.749421 0.002759 F\n0.162476 0.386135 0.142832 F\n0.563952 0.951243 0.871726 F\n0.747283 0.006650 0.553753 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na",
"density": 3.0787418032735805,
"density_atomic": 0.07437050180400587,
"volume": 591.6324205523916,
"volume_molar": 8.097485715331862,
"formula_full": "Na10 Fe6 F28",
"formula_reduced": "Na5Fe3F14",
"formula_anonymous": "A3B5C14",
"energy": -242.54275056,
"energy_per_atom": -5.51233524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.07075056,
"band_gap": 3.1062000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.241000Z",
"spacegroup": 14
},
{
"id": "mp-1213538",
"created_at": "2022-09-04T14:40:01.840179Z",
"structure_string": "Cu4 H12 C6 Br4 N12\n1.0\n-4.769382 0.000000 0.293642\n-0.641289 0.000000 -8.193531\n0.000000 -16.723155 0.000000\nCu H C Br N\n4 12 6 4 12\ndirect\n0.804458 0.555171 0.922194 Cu\n0.195542 0.444829 0.077806 Cu\n0.195542 0.444829 0.422194 Cu\n0.804458 0.555171 0.577806 Cu\n0.895875 0.370841 0.802847 H\n0.104125 0.629159 0.197153 H\n0.104125 0.629159 0.302847 H\n0.895875 0.370841 0.697153 H\n0.486959 0.814875 0.939161 H\n0.513041 0.185125 0.060839 H\n0.513041 0.185125 0.439161 H\n0.486959 0.814875 0.560839 H\n0.404501 0.988916 0.882011 H\n0.595499 0.011084 0.117989 H\n0.595499 0.011084 0.382011 H\n0.404501 0.988916 0.617989 H\n0.717545 0.570980 0.750000 C\n0.282455 0.429020 0.250000 C\n0.559857 0.799239 0.817875 C\n0.440143 0.200761 0.182125 C\n0.440143 0.200761 0.317875 C\n0.559857 0.799239 0.682125 C\n0.857533 0.669165 0.444513 Br\n0.142467 0.330835 0.555487 Br\n0.142467 0.330835 0.944513 Br\n0.857533 0.669165 0.055487 Br\n0.663404 0.642789 0.821946 N\n0.336596 0.357211 0.178054 N\n0.336596 0.357211 0.321946 N\n0.663404 0.642789 0.678054 N\n0.492742 0.876118 0.886350 N\n0.507258 0.123882 0.113650 N\n0.507258 0.123882 0.386350 N\n0.492742 0.876118 0.613650 N\n0.830015 0.420271 0.750000 N\n0.169985 0.579729 0.250000 N\n0.519642 0.882482 0.750000 N\n0.480358 0.117518 0.250000 N\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N",
"density": 2.088867709549599,
"density_atomic": 0.057868792539459424,
"volume": 656.6579037239918,
"volume_molar": 10.406542966822123,
"formula_full": "Cu4 H12 C6 Br4 N12",
"formula_reduced": "Cu2H6C3(BrN3)2",
"formula_anonymous": "A2B2C3D6E6",
"energy": -233.54857508,
"energy_per_atom": -6.146015133684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.08057508,
"band_gap": 2.4623,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.965000Z",
"spacegroup": 11
},
{
"id": "mp-1185262",
"created_at": "2022-09-04T14:40:02.205574Z",
"structure_string": "Li1 Pd2 Au1\n1.0\n0.000000 3.162405 3.162405\n3.162405 0.000000 3.162405\n3.162405 3.162405 0.000000\nLi Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pd",
"Au"
],
"chemical_system": "Au-Li-Pd",
"density": 10.940564049918242,
"density_atomic": 0.06323791342876145,
"volume": 63.253193900935166,
"volume_molar": 9.522990929775126,
"formula_full": "Li1 Pd2 Au1",
"formula_reduced": "LiPd2Au",
"formula_anonymous": "ABC2",
"energy": -16.6879324,
"energy_per_atom": -4.1719831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.6879324,
"band_gap": 0.0001999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.422000Z",
"spacegroup": 225
},
{
"id": "mp-770383",
"created_at": "2022-09-04T14:40:02.010528Z",
"structure_string": "Li4 Cr4 S6 O24\n1.0\n4.331736 6.865846 0.000000\n-4.331736 6.865846 0.000000\n0.000000 4.554402 8.078926\nLi Cr S O\n4 4 6 24\ndirect\n0.672695 0.863268 0.049887 Li\n0.863268 0.672695 0.549887 Li\n0.136732 0.327305 0.450113 Li\n0.327305 0.136732 0.950113 Li\n0.366518 0.867953 0.480125 Cr\n0.867953 0.366518 0.980125 Cr\n0.132047 0.633482 0.019875 Cr\n0.633482 0.132047 0.519875 Cr\n0.755147 0.545322 0.324172 S\n0.545322 0.755147 0.824172 S\n0.053580 0.946420 0.250000 S\n0.946420 0.053580 0.750000 S\n0.454678 0.244853 0.175828 S\n0.244853 0.454678 0.675828 S\n0.865456 0.957691 0.384849 O\n0.957691 0.865456 0.884849 O\n0.870251 0.503305 0.430868 O\n0.610569 0.739618 0.314927 O\n0.874482 0.559841 0.146039 O\n0.503305 0.870251 0.930868 O\n0.204670 0.909883 0.316287 O\n0.663373 0.400245 0.378464 O\n0.739618 0.610569 0.814927 O\n0.559841 0.874482 0.646039 O\n0.909883 0.204670 0.816287 O\n0.599755 0.336627 0.121536 O\n0.400245 0.663373 0.878464 O\n0.090117 0.795330 0.183713 O\n0.440159 0.125518 0.353961 O\n0.260382 0.389431 0.185073 O\n0.336627 0.599755 0.621536 O\n0.795330 0.090117 0.683713 O\n0.496695 0.129749 0.069132 O\n0.125518 0.440159 0.853961 O\n0.389431 0.260382 0.685073 O\n0.129749 0.496695 0.569132 O\n0.042309 0.134544 0.115151 O\n0.134544 0.042309 0.615151 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-Li-O-S",
"density": 2.806285021040882,
"density_atomic": 0.07907586154068383,
"volume": 480.55119804732493,
"volume_molar": 7.615649886914811,
"formula_full": "Li4 Cr4 S6 O24",
"formula_reduced": "Li2Cr2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -269.00599283,
"energy_per_atom": -7.079105074473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.52199283,
"band_gap": 2.2954,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.998377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.500000Z",
"spacegroup": 15
},
{
"id": "mp-759238",
"created_at": "2022-09-04T14:40:02.337987Z",
"structure_string": "Li12 Mn6 Si12 O36\n1.0\n7.201124 0.000000 0.000000\n0.000000 10.141679 0.000000\n0.000000 0.000000 10.278726\nLi Mn Si O\n12 6 12 36\ndirect\n0.502076 0.504470 0.000000 Li\n0.274505 0.260015 0.000000 Li\n0.707040 0.549010 0.789691 Li\n0.250517 0.491781 0.772961 Li\n0.749483 0.991781 0.727039 Li\n0.292960 0.049010 0.710309 Li\n0.725495 0.760015 0.500000 Li\n0.497924 0.004470 0.500000 Li\n0.292960 0.049010 0.289691 Li\n0.749483 0.991781 0.272961 Li\n0.250517 0.491781 0.227039 Li\n0.707040 0.549010 0.210309 Li\n0.017310 0.995106 0.000000 Mn\n0.750311 0.758087 0.000000 Mn\n0.264449 0.744369 0.000000 Mn\n0.982690 0.495106 0.500000 Mn\n0.735551 0.244369 0.500000 Mn\n0.249689 0.258087 0.500000 Mn\n0.006931 0.465625 0.000000 Si\n0.491511 0.040026 0.000000 Si\n0.978342 0.245761 0.773388 Si\n0.531062 0.254992 0.776894 Si\n0.468938 0.754992 0.723106 Si\n0.021658 0.745761 0.726612 Si\n0.508489 0.540026 0.500000 Si\n0.993069 0.965625 0.500000 Si\n0.021658 0.745761 0.273388 Si\n0.468938 0.754992 0.276894 Si\n0.531062 0.254992 0.223106 Si\n0.978342 0.245761 0.226612 Si\n0.699993 0.981377 0.000000 O\n0.804850 0.533216 0.000000 O\n0.317493 0.938298 0.000000 O\n0.197472 0.552308 0.000000 O\n0.442900 0.143979 0.878670 O\n0.044810 0.366364 0.873340 O\n0.978945 0.801207 0.871326 O\n0.538140 0.704080 0.865132 O\n0.480339 0.402075 0.824775 O\n0.069906 0.108176 0.820966 O\n0.753560 0.220129 0.782092 O\n0.246440 0.720129 0.717908 O\n0.930094 0.608176 0.679034 O\n0.519661 0.902075 0.675225 O\n0.461860 0.204080 0.634868 O\n0.021055 0.301207 0.628674 O\n0.955190 0.866364 0.626660 O\n0.557100 0.643979 0.621330 O\n0.300007 0.481377 0.500000 O\n0.682507 0.438298 0.500000 O\n0.195150 0.033216 0.500000 O\n0.802528 0.052308 0.500000 O\n0.557100 0.643979 0.378670 O\n0.955190 0.866364 0.373340 O\n0.021055 0.301207 0.371326 O\n0.461860 0.204080 0.365132 O\n0.519661 0.902075 0.324775 O\n0.930094 0.608176 0.320966 O\n0.246440 0.720129 0.282092 O\n0.753560 0.220129 0.217908 O\n0.069906 0.108176 0.179034 O\n0.480339 0.402075 0.175225 O\n0.538140 0.704080 0.134868 O\n0.978945 0.801207 0.128674 O\n0.044810 0.366364 0.126660 O\n0.442900 0.143979 0.121330 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9330435380828015,
"density_atomic": 0.08792138011465667,
"volume": 750.6706550094028,
"volume_molar": 6.84946113464852,
"formula_full": "Li12 Mn6 Si12 O36",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -503.88996371,
"energy_per_atom": -7.634696419848485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.14996371,
"band_gap": 2.76,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.619000Z",
"spacegroup": 31
},
{
"id": "mp-4753",
"created_at": "2022-09-04T14:40:02.455026Z",
"structure_string": "Al8 Si4 O20\n1.0\n5.613898 0.000000 0.000000\n0.000000 7.875785 0.000000\n0.000000 0.000000 7.979420\nAl Si O\n8 4 20\ndirect\n0.241764 0.000000 0.000000 Al\n0.258236 0.500000 0.500000 Al\n0.758236 0.000000 0.000000 Al\n0.741764 0.500000 0.500000 Al\n0.000000 0.129429 0.639181 Al\n0.000000 0.870571 0.360819 Al\n0.500000 0.629429 0.860819 Al\n0.500000 0.370571 0.139181 Al\n0.000000 0.245752 0.252241 Si\n0.000000 0.754248 0.747759 Si\n0.500000 0.745752 0.247759 Si\n0.500000 0.254248 0.752241 Si\n0.739716 0.730754 0.365771 O\n0.739716 0.269246 0.634229 O\n0.760284 0.230754 0.134229 O\n0.760284 0.769246 0.865771 O\n0.260284 0.269246 0.634229 O\n0.260284 0.730754 0.365771 O\n0.239716 0.769246 0.865771 O\n0.239716 0.230754 0.134229 O\n0.500000 0.397468 0.900662 O\n0.500000 0.602532 0.099338 O\n0.000000 0.897468 0.599338 O\n0.000000 0.102532 0.400662 O\n0.500000 0.424031 0.362861 O\n0.500000 0.575969 0.637139 O\n0.000000 0.924031 0.137139 O\n0.000000 0.075969 0.862861 O\n0.000000 0.424122 0.363592 O\n0.000000 0.575878 0.636408 O\n0.500000 0.924122 0.136408 O\n0.500000 0.075878 0.863592 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.050819941538622,
"density_atomic": 0.09070271436058513,
"volume": 352.80090817111864,
"volume_molar": 6.63942727894472,
"formula_full": "Al8 Si4 O20",
"formula_reduced": "Al2SiO5",
"formula_anonymous": "AB2C5",
"energy": -258.61965933,
"energy_per_atom": -8.0818643540625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.87965933,
"band_gap": 4.8382000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.425000Z",
"spacegroup": 58
},
{
"id": "mp-1035146",
"created_at": "2022-09-04T14:40:02.542747Z",
"structure_string": "Na1 Mg14 Co1 O16\n1.0\n8.521151 -0.000000 -0.000000\n0.000000 8.521151 0.000000\n0.000000 0.000000 4.257758\nNa Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.250746 0.500000 Mg\n0.000000 0.749254 0.500000 Mg\n0.500000 0.254319 0.500000 Mg\n0.500000 0.745681 0.500000 Mg\n0.250746 0.000000 0.500000 Mg\n0.254319 0.500000 0.500000 Mg\n0.749254 0.000000 0.500000 Mg\n0.745681 0.500000 0.500000 Mg\n0.253383 0.253383 0.000000 Mg\n0.253383 0.746617 0.000000 Mg\n0.746617 0.253383 -0.000000 Mg\n0.746617 0.746617 -0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.231946 0.000000 -0.000000 O\n0.232499 0.500000 0.000000 O\n0.768054 0.000000 0.000000 O\n0.767501 0.500000 -0.000000 O\n0.247772 0.247772 0.500000 O\n0.247772 0.752228 0.500000 O\n0.752228 0.247772 0.500000 O\n0.752228 0.752228 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.231946 0.000000 O\n0.000000 0.768054 -0.000000 O\n0.500000 0.232499 0.000000 O\n0.500000 0.767501 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-Na-O",
"density": 3.642660811758345,
"density_atomic": 0.10350765795720591,
"volume": 309.1558695418463,
"volume_molar": 5.818063009878734,
"formula_full": "Na1 Mg14 Co1 O16",
"formula_reduced": "NaMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -199.85560649,
"energy_per_atom": -6.2454877028125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.22560649,
"band_gap": 1.9524,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.663184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.283000Z",
"spacegroup": 123
},
{
"id": "mp-1235299",
"created_at": "2022-09-04T14:40:05.493545Z",
"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.371981 0.004742 -4.453987\n4.367533 -4.368010 -0.011390\n-4.359661 -4.358532 -0.007416\nLi Ti Fe O\n1 1 5 8\ndirect\n0.214199 0.128199 0.650997 Li\n0.557540 0.004073 0.468454 Ti\n0.280788 0.124342 0.111318 Fe\n0.715244 0.857372 0.889158 Fe\n0.580173 0.562082 0.458150 Fe\n0.013468 0.505082 0.980556 Fe\n0.012105 0.504062 0.506074 Fe\n0.034622 0.742464 0.232589 O\n0.990380 0.224432 0.254413 O\n0.512124 0.245287 0.723672 O\n0.510727 0.244789 0.269265 O\n0.013052 0.277184 0.743333 O\n0.054097 0.779266 0.722598 O\n0.506405 0.771228 0.273449 O\n0.505076 0.769720 0.715974 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.521558664163836,
"density_atomic": 0.08840195059393163,
"volume": 169.67951384807654,
"volume_molar": 6.8122261098765735,
"formula_full": "Li1 Ti1 Fe5 O8",
"formula_reduced": "LiTiFe5O8",
"formula_anonymous": "ABC5D8",
"energy": -119.60765853,
"energy_per_atom": -7.973843902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.83165853,
"band_gap": 1.0223999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.9906569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.869000Z",
"spacegroup": 1
}
]
}