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=12094",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12092",
"results": [
{
"id": "mp-556581",
"created_at": "2022-09-04T14:43:50.526555Z",
"structure_string": "Fe8 P4 Cl4 O16\n1.0\n-4.168628 6.899370 -2.174904\n0.007757 -0.016188 8.446597\n7.766676 0.042917 -3.051864\nFe P Cl O\n8 4 4 16\ndirect\n0.997533 0.499069 0.499519 Fe\n0.000462 0.000974 0.998441 Fe\n0.552135 0.320692 0.247148 Fe\n0.926527 0.179420 0.731683 Fe\n0.273276 0.750004 0.023376 Fe\n0.728216 0.249999 0.978153 Fe\n0.071280 0.823067 0.267493 Fe\n0.444516 0.676859 0.748220 Fe\n0.777510 0.516002 0.758289 P\n0.757841 0.013567 0.236924 P\n0.223435 0.486383 0.244241 P\n0.242284 0.984038 0.761600 P\n0.335283 0.072585 0.267037 Cl\n0.803673 0.571477 0.235504 Cl\n0.194454 0.427401 0.762697 Cl\n0.664048 0.928536 0.732206 Cl\n0.211243 0.960862 0.562267 O\n0.601343 0.539011 0.750235 O\n0.401702 0.464764 0.258371 O\n0.793571 0.035330 0.436963 O\n0.216060 0.524057 0.438775 O\n0.084371 0.022333 0.803130 O\n0.780839 0.477577 0.562024 O\n0.914756 0.976021 0.192053 O\n0.770773 0.205042 0.236372 O\n0.031584 0.294936 0.065672 O\n0.228356 0.793183 0.763587 O\n0.970178 0.706830 0.935272 O\n0.555348 0.844827 0.065991 O\n0.781238 0.347205 0.792274 O\n0.221288 0.655120 0.210334 O\n0.444880 0.152830 0.934151 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-P",
"density": 3.5437145640185053,
"density_atomic": 0.0705146039214522,
"volume": 453.80670414947684,
"volume_molar": 8.540274531936955,
"formula_full": "Fe8 P4 Cl4 O16",
"formula_reduced": "Fe2PClO4",
"formula_anonymous": "ABC2D4",
"energy": -243.70799993,
"energy_per_atom": -7.6158749978125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.21199993,
"band_gap": 0.5959999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.951000Z",
"spacegroup": 15
},
{
"id": "mp-510620",
"created_at": "2022-09-04T14:43:58.962540Z",
"structure_string": "Mn2 Zn1 H12 N4 O8\n1.0\n0.000000 5.272551 5.272551\n5.272551 0.000000 5.272551\n5.272551 5.272551 0.000000\nMn Zn H N O\n2 1 12 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Zn\n0.014755 0.792725 0.792725 H\n0.399794 0.792725 0.014755 H\n0.792725 0.399794 0.792725 H\n0.792725 0.792725 0.399794 H\n0.399794 0.014755 0.792725 H\n0.792725 0.014755 0.399794 H\n0.792725 0.399794 0.014755 H\n0.792725 0.014755 0.792725 H\n0.792725 0.792725 0.014755 H\n0.014755 0.399794 0.792725 H\n0.014755 0.792725 0.399794 H\n0.399794 0.792725 0.792725 H\n0.887235 0.887235 0.887235 N\n0.338294 0.887235 0.887235 N\n0.887235 0.338294 0.887235 N\n0.887235 0.887235 0.338294 N\n0.588815 0.588815 0.588815 O\n0.233555 0.588815 0.588815 O\n0.588815 0.233555 0.588815 O\n0.588815 0.588815 0.233555 O\n0.161407 0.161407 0.161407 O\n0.515778 0.161407 0.161407 O\n0.161407 0.515778 0.161407 O\n0.161407 0.161407 0.515778 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Mn",
"Zn",
"H",
"N",
"O"
],
"chemical_system": "H-Mn-N-O-Zn",
"density": 2.1037852447958745,
"density_atomic": 0.09210249619259332,
"volume": 293.1516638109454,
"volume_molar": 6.538520679621153,
"formula_full": "Mn2 Zn1 H12 N4 O8",
"formula_reduced": "Mn2ZnH12(NO2)4",
"formula_anonymous": "AB2C4D8E12",
"energy": -154.92032027000002,
"energy_per_atom": -5.73778963962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.64432027,
"band_gap": 1.5236,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.787000Z",
"spacegroup": 216
},
{
"id": "mp-8037",
"created_at": "2022-09-04T14:43:49.496686Z",
"structure_string": "Ba1 Th1 O3\n1.0\n4.600115 0.000000 0.000000\n0.000000 4.600115 0.000000\n0.000000 0.000000 4.600115\nBa Th O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Th\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Th",
"O"
],
"chemical_system": "Ba-O-Th",
"density": 7.119627087536885,
"density_atomic": 0.05136460321719836,
"volume": 97.34330038250651,
"volume_molar": 11.72430113892832,
"formula_full": "Ba1 Th1 O3",
"formula_reduced": "BaThO3",
"formula_anonymous": "ABC3",
"energy": -42.63504996,
"energy_per_atom": -8.527009992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.57404996000001,
"band_gap": 3.2033000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.389000Z",
"spacegroup": 221
},
{
"id": "mp-31149",
"created_at": "2022-09-04T14:43:59.450138Z",
"structure_string": "Ca3 Bi1 N1\n1.0\n4.919729 0.000000 0.000000\n0.000000 4.919729 0.000000\n0.000000 0.000000 4.919729\nCa Bi N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"N"
],
"chemical_system": "Bi-Ca-N",
"density": 4.78629579319155,
"density_atomic": 0.04199005684026452,
"volume": 119.07580928076928,
"volume_molar": 14.34182569199414,
"formula_full": "Ca3 Bi1 N1",
"formula_reduced": "Ca3BiN",
"formula_anonymous": "ABC3",
"energy": -23.67360926,
"energy_per_atom": -4.734721852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.312609259999995,
"band_gap": 0.3687000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.242000Z",
"spacegroup": 221
},
{
"id": "mp-1213723",
"created_at": "2022-09-04T14:43:51.753611Z",
"structure_string": "Cs12 I4 O20\n1.0\n9.115950 0.000000 0.000000\n0.000000 9.521324 0.000000\n0.000000 0.000000 9.704407\nCs I O\n12 4 20\ndirect\n0.250000 0.000000 0.479289 Cs\n0.750000 0.000000 0.520711 Cs\n0.250000 0.500000 0.020711 Cs\n0.750000 0.500000 0.979289 Cs\n0.250000 0.000000 0.017185 Cs\n0.750000 0.000000 0.982815 Cs\n0.250000 0.500000 0.482815 Cs\n0.750000 0.500000 0.517185 Cs\n0.536206 0.250000 0.250000 Cs\n0.463794 0.750000 0.750000 Cs\n0.963794 0.750000 0.250000 Cs\n0.036206 0.250000 0.750000 Cs\n0.012411 0.250000 0.250000 I\n0.987589 0.750000 0.750000 I\n0.487589 0.750000 0.250000 I\n0.512411 0.250000 0.750000 I\n0.214414 0.250000 0.250000 O\n0.785586 0.750000 0.750000 O\n0.285586 0.750000 0.250000 O\n0.714414 0.250000 0.750000 O\n0.537705 0.558884 0.235003 O\n0.462295 0.441116 0.764997 O\n0.962295 0.441116 0.235003 O\n0.962295 0.058884 0.264997 O\n0.037705 0.558884 0.764997 O\n0.037705 0.941116 0.735003 O\n0.537705 0.941116 0.264997 O\n0.462295 0.058884 0.735003 O\n0.481757 0.265636 0.558545 O\n0.518243 0.734364 0.441455 O\n0.018243 0.734364 0.558545 O\n0.018243 0.765636 0.941455 O\n0.981757 0.265636 0.441455 O\n0.981757 0.234364 0.058545 O\n0.481757 0.234364 0.941455 O\n0.518243 0.765636 0.058545 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"I",
"O"
],
"chemical_system": "Cs-I-O",
"density": 4.775726613170817,
"density_atomic": 0.042739970682402664,
"volume": 842.3028707135329,
"volume_molar": 14.090184583302714,
"formula_full": "Cs12 I4 O20",
"formula_reduced": "Cs3IO5",
"formula_anonymous": "AB3C5",
"energy": -169.50548321999997,
"energy_per_atom": -4.708485645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.76548322,
"band_gap": 1.4804,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.404000Z",
"spacegroup": 52
},
{
"id": "mp-697850",
"created_at": "2022-09-04T14:43:59.281959Z",
"structure_string": "Li8 Cr4 P16 O48\n1.0\n10.159209 0.000000 0.000000\n0.000000 9.400030 0.000000\n0.000000 0.310534 9.466274\nLi Cr P O\n8 4 16 48\ndirect\n0.674566 0.605717 0.500839 Li\n0.177518 0.105254 0.995542 Li\n0.322482 0.105254 0.495542 Li\n0.825434 0.605717 0.000839 Li\n0.325434 0.394283 0.499161 Li\n0.677518 0.894746 0.504458 Li\n0.822482 0.894746 0.004458 Li\n0.174566 0.394283 0.999161 Li\n0.689620 0.252937 0.482047 Cr\n0.310380 0.747063 0.517953 Cr\n0.189620 0.747063 0.017953 Cr\n0.810380 0.252937 0.982047 Cr\n0.599675 0.732327 0.802535 P\n0.397374 0.511058 0.798215 P\n0.537610 0.238223 0.771971 P\n0.962390 0.238223 0.271971 P\n0.099675 0.267673 0.697465 P\n0.890561 0.040979 0.706373 P\n0.462390 0.761777 0.228029 P\n0.109439 0.959021 0.293627 P\n0.609439 0.040979 0.206373 P\n0.602626 0.488942 0.201785 P\n0.900325 0.732327 0.302535 P\n0.102626 0.511058 0.298215 P\n0.037610 0.761777 0.728029 P\n0.897374 0.488942 0.701785 P\n0.390561 0.959021 0.793627 P\n0.400325 0.267673 0.197465 P\n0.481177 0.832364 0.855304 O\n0.018823 0.832364 0.355304 O\n0.035176 0.419458 0.652122 O\n0.568537 0.653981 0.165680 O\n0.029725 0.754656 0.887221 O\n0.230120 0.956448 0.385549 O\n0.964824 0.580542 0.347878 O\n0.381735 0.536462 0.640717 O\n0.470275 0.754656 0.387221 O\n0.464824 0.419458 0.152122 O\n0.980518 0.907605 0.663789 O\n0.330322 0.739136 0.164906 O\n0.287004 0.547948 0.896118 O\n0.783056 0.752796 0.396035 O\n0.769880 0.043552 0.614451 O\n0.883919 0.745350 0.145734 O\n0.716944 0.752796 0.896035 O\n0.830322 0.260864 0.335094 O\n0.480518 0.092395 0.836211 O\n0.730120 0.043552 0.114451 O\n0.019482 0.092395 0.336211 O\n0.068537 0.346019 0.334320 O\n0.283056 0.247204 0.103965 O\n0.981177 0.167636 0.644696 O\n0.529725 0.245344 0.612779 O\n0.116081 0.254650 0.854266 O\n0.712996 0.452052 0.103882 O\n0.616081 0.745350 0.645734 O\n0.216944 0.247204 0.603965 O\n0.618265 0.463538 0.359283 O\n0.519482 0.907605 0.163789 O\n0.535176 0.580542 0.847878 O\n0.931463 0.653981 0.665680 O\n0.431463 0.346019 0.834320 O\n0.118265 0.536462 0.140717 O\n0.970275 0.245344 0.112779 O\n0.620798 0.047411 0.364622 O\n0.383919 0.254650 0.354266 O\n0.518823 0.167636 0.144696 O\n0.212996 0.547948 0.396118 O\n0.269880 0.956448 0.885549 O\n0.669678 0.260864 0.835094 O\n0.379202 0.952589 0.635378 O\n0.169678 0.739136 0.664906 O\n0.120798 0.952589 0.135378 O\n0.881735 0.463538 0.859283 O\n0.787004 0.452052 0.603882 O\n0.879202 0.047411 0.864622 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.8050336255768227,
"density_atomic": 0.0840708400153838,
"volume": 903.9995316579809,
"volume_molar": 7.163174245550575,
"formula_full": "Li8 Cr4 P16 O48",
"formula_reduced": "Li2Cr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -576.66118437,
"energy_per_atom": -7.587647162763158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -535.68918437,
"band_gap": 2.8226,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0011503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.701000Z",
"spacegroup": 14
},
{
"id": "mp-1043747",
"created_at": "2022-09-04T14:43:49.564633Z",
"structure_string": "Ca2 Ti2 Ag2 P6 O24\n1.0\n8.900185 -0.117345 -0.081834\n4.600353 7.619961 -0.081834\n4.600353 2.556542 7.178761\nCa Ti Ag P O\n2 2 2 6 24\ndirect\n0.995086 0.995086 0.995086 Ca\n0.495086 0.495086 0.495086 Ca\n0.147724 0.147724 0.147724 Ti\n0.647724 0.647724 0.647724 Ti\n0.349409 0.349409 0.349409 Ag\n0.849409 0.849409 0.849409 Ag\n0.040843 0.450545 0.758245 P\n0.450545 0.758245 0.040843 P\n0.758245 0.040843 0.450545 P\n0.258245 0.950545 0.540843 P\n0.540843 0.258245 0.950545 P\n0.950545 0.540843 0.258245 P\n0.102584 0.534127 0.296723 O\n0.296723 0.102584 0.534127 O\n0.047123 0.268292 0.928849 O\n0.534127 0.296723 0.102584 O\n0.034127 0.602584 0.796723 O\n0.226093 0.424612 0.597368 O\n0.268292 0.928849 0.047123 O\n0.424612 0.597368 0.226093 O\n0.209490 0.003117 0.369767 O\n0.597368 0.226093 0.424612 O\n0.097368 0.924612 0.726093 O\n0.369767 0.209490 0.003117 O\n0.602584 0.796723 0.034127 O\n0.928849 0.047123 0.268292 O\n0.428849 0.768292 0.547123 O\n0.796723 0.034127 0.602584 O\n0.547123 0.428849 0.768292 O\n0.726093 0.097368 0.924612 O\n0.768292 0.547123 0.428849 O\n0.003117 0.369767 0.209490 O\n0.503117 0.709490 0.869767 O\n0.924612 0.726093 0.097368 O\n0.709490 0.869767 0.503117 O\n0.869767 0.503117 0.709490 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Ca-O-P-Ti",
"density": 3.228289331715965,
"density_atomic": 0.07279425157775009,
"volume": 494.5445446547262,
"volume_molar": 8.272824611113519,
"formula_full": "Ca2 Ti2 Ag2 P6 O24",
"formula_reduced": "CaTiAg(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -271.04091696,
"energy_per_atom": -7.52891436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.55291696,
"band_gap": 0.2798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.794000Z",
"spacegroup": 161
},
{
"id": "mp-720689",
"created_at": "2022-09-04T14:43:56.292787Z",
"structure_string": "Na16 Ca4 Ta16 Ti4 O60\n1.0\n5.504455 0.000000 0.000000\n-0.019719 5.577510 0.000000\n-0.033819 -0.089516 39.070967\nNa Ca Ta Ti O\n16 4 16 4 60\ndirect\n0.991434 0.031901 0.351000 Na\n0.990803 0.024365 0.554585 Na\n0.989633 0.023643 0.747589 Na\n0.996002 0.020155 0.955045 Na\n0.509878 0.527466 0.152035 Na\n0.507274 0.518847 0.554795 Na\n0.508110 0.523250 0.747731 Na\n0.514159 0.516401 0.954715 Na\n0.490904 0.482213 0.246913 Na\n0.491186 0.480059 0.046229 Na\n0.482632 0.483402 0.646771 Na\n0.494117 0.474860 0.449435 Na\n0.493718 0.470810 0.850425 Na\n0.009682 0.976723 0.247440 Na\n0.011655 0.974980 0.046416 Na\n0.009118 0.978823 0.646595 Na\n0.990750 0.045494 0.152131 Ca\n0.509875 0.538391 0.351290 Ca\n0.011028 0.953012 0.448775 Ca\n0.008803 0.956866 0.850466 Ca\n0.004374 0.494389 0.902235 Ta\n0.498213 0.002613 0.099315 Ta\n0.510824 0.994858 0.999956 Ta\n0.502243 0.997108 0.501031 Ta\n0.498172 0.004561 0.299261 Ta\n0.504120 0.997966 0.900823 Ta\n0.497145 0.008215 0.199913 Ta\n0.491617 0.006193 0.600764 Ta\n0.498711 0.001402 0.699365 Ta\n0.505880 0.004739 0.399948 Ta\n0.501367 0.997895 0.799076 Ta\n0.998920 0.506203 0.099376 Ta\n0.998950 0.501489 0.298769 Ta\n0.002708 0.492966 0.501052 Ta\n0.994461 0.501653 0.697823 Ta\n0.000822 0.494163 0.799139 Ta\n0.011439 0.491392 0.001666 Ti\n0.004451 0.517879 0.199328 Ti\n0.987931 0.510104 0.599462 Ti\n0.008553 0.494219 0.400473 Ti\n0.924819 0.509237 0.051004 O\n0.927576 0.510696 0.250464 O\n0.928244 0.518280 0.448820 O\n0.924972 0.507769 0.649925 O\n0.924626 0.520117 0.849882 O\n0.773909 0.777586 0.392510 O\n0.771757 0.761723 0.592644 O\n0.784021 0.786834 0.793572 O\n0.781844 0.773676 0.191733 O\n0.785771 0.782618 0.109592 O\n0.771959 0.771036 0.309252 O\n0.784299 0.785862 0.505474 O\n0.769999 0.768851 0.708389 O\n0.765526 0.766447 0.993258 O\n0.786250 0.788506 0.906130 O\n0.730948 0.265295 0.191985 O\n0.725764 0.271091 0.109568 O\n0.738137 0.264020 0.592743 O\n0.713225 0.280875 0.309277 O\n0.727325 0.269124 0.708484 O\n0.711785 0.286841 0.391210 O\n0.714825 0.284944 0.792545 O\n0.715482 0.285149 0.506659 O\n0.717596 0.285954 0.907223 O\n0.732044 0.269136 0.993378 O\n0.573852 0.011414 0.050852 O\n0.577311 0.007642 0.250629 O\n0.577701 0.006416 0.650560 O\n0.584130 0.015802 0.449643 O\n0.584692 0.016975 0.849804 O\n0.421956 0.981662 0.349809 O\n0.416819 0.982226 0.149926 O\n0.427236 0.987273 0.549132 O\n0.422047 0.987049 0.750658 O\n0.425219 0.991527 0.949251 O\n0.274051 0.720527 0.207198 O\n0.261856 0.734863 0.007090 O\n0.284304 0.715162 0.092698 O\n0.268228 0.729638 0.606571 O\n0.272274 0.725245 0.692876 O\n0.282798 0.714509 0.293514 O\n0.272649 0.722703 0.407080 O\n0.274202 0.729059 0.490167 O\n0.274924 0.728231 0.809103 O\n0.275306 0.730046 0.890680 O\n0.228615 0.237063 0.007152 O\n0.216680 0.213918 0.094083 O\n0.222442 0.219397 0.206227 O\n0.216517 0.214879 0.292635 O\n0.210422 0.216032 0.408133 O\n0.215315 0.216996 0.490133 O\n0.234900 0.232190 0.606707 O\n0.225438 0.224479 0.693023 O\n0.216979 0.219824 0.890534 O\n0.213739 0.216956 0.809235 O\n0.074113 0.481967 0.150522 O\n0.081360 0.484973 0.350329 O\n0.074835 0.489639 0.548757 O\n0.076727 0.489215 0.750702 O\n0.075998 0.491173 0.949713 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-Na-O-Ta-Ti",
"density": 6.332967759916667,
"density_atomic": 0.083366420897075,
"volume": 1199.523728186208,
"volume_molar": 7.223700736097324,
"formula_full": "Na16 Ca4 Ta16 Ti4 O60",
"formula_reduced": "Na4CaTa4TiO15",
"formula_anonymous": "ABC4D4E15",
"energy": -862.85051925,
"energy_per_atom": -8.6285051925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -821.63051925,
"band_gap": 2.0898,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.058000Z",
"spacegroup": 1
},
{
"id": "mp-1080184",
"created_at": "2022-09-04T14:43:55.586572Z",
"structure_string": "La2 I2 O6\n1.0\n2.056032 10.641755 0.000000\n-2.056032 10.641755 0.000000\n0.000000 0.173653 4.481471\nLa I O\n2 2 6\ndirect\n0.304206 0.304206 0.733685 La\n0.695794 0.695794 0.266315 La\n0.914564 0.914564 0.124952 I\n0.085436 0.085436 0.875048 I\n0.596823 0.596823 0.944549 O\n0.403177 0.403177 0.055451 O\n0.122530 0.122530 0.483522 O\n0.877470 0.877470 0.516478 O\n0.255846 0.255846 0.242985 O\n0.744154 0.744154 0.757015 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"I",
"O"
],
"chemical_system": "I-La-O",
"density": 5.314343056025576,
"density_atomic": 0.05099249806167295,
"volume": 196.10727813149074,
"volume_molar": 11.809856329683074,
"formula_full": "La2 I2 O6",
"formula_reduced": "LaIO3",
"formula_anonymous": "ABC3",
"energy": -65.21473916,
"energy_per_atom": -6.521473916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.09273916,
"band_gap": 0.7893000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.807000Z",
"spacegroup": 12
},
{
"id": "mp-1223534",
"created_at": "2022-09-04T14:43:53.250228Z",
"structure_string": "K1 Al1 Si3 O8\n1.0\n1.376086 6.628340 0.000000\n-1.376086 6.628340 0.000000\n0.000000 6.555204 6.758595\nK Al Si O\n1 1 3 8\ndirect\n0.499743 0.499743 0.998560 K\n0.349905 0.349905 0.814875 Al\n0.652706 0.652706 0.178887 Si\n0.167358 0.167358 0.482507 Si\n0.837394 0.837394 0.515086 Si\n0.550078 0.550078 0.614680 O\n0.458864 0.458864 0.377538 O\n0.162103 0.162103 0.298912 O\n0.833744 0.833744 0.699465 O\n0.143090 0.143090 0.066430 O\n0.837864 0.837864 0.964715 O\n0.208777 0.208777 0.631623 O\n0.798373 0.798373 0.356723 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 3.7486487228747816,
"density_atomic": 0.10544028717474217,
"volume": 123.29253218416974,
"volume_molar": 5.7114229497684645,
"formula_full": "K1 Al1 Si3 O8",
"formula_reduced": "KAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -100.4634578,
"energy_per_atom": -7.727958292307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.9674578,
"band_gap": 5.4583,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.674000Z",
"spacegroup": 8
},
{
"id": "mp-1113044",
"created_at": "2022-09-04T14:43:51.805980Z",
"structure_string": "Cs2 K1 La1 Cl6\n1.0\n0.000000 5.811732 5.811732\n5.811732 0.000000 5.811732\n5.811732 5.811732 0.000000\nCs K La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 La\n0.761051 0.238949 0.238949 Cl\n0.238949 0.238949 0.761051 Cl\n0.238949 0.761051 0.761051 Cl\n0.238949 0.761051 0.238949 Cl\n0.761051 0.238949 0.761051 Cl\n0.761051 0.761051 0.238949 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"La",
"Cl"
],
"chemical_system": "Cl-Cs-K-La",
"density": 2.776890206313995,
"density_atomic": 0.025471426435604412,
"volume": 392.59677997545606,
"volume_molar": 23.642730709349458,
"formula_full": "Cs2 K1 La1 Cl6",
"formula_reduced": "Cs2KLaCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.22420287999999,
"energy_per_atom": -4.422420288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.54020288,
"band_gap": 4.842,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.865000Z",
"spacegroup": 225
},
{
"id": "mp-568950",
"created_at": "2022-09-04T14:43:59.213836Z",
"structure_string": "Na24 Al8 H48\n1.0\n5.467835 0.000000 0.000000\n0.000000 9.223597 0.000000\n0.000000 0.000000 17.772798\nNa Al H\n24 8 48\ndirect\n0.302231 0.089230 0.347239 Na\n0.745431 0.582786 0.948306 Na\n0.189591 0.749208 0.835361 Na\n0.254569 0.417214 0.051694 Na\n0.810409 0.250792 0.335361 Na\n0.302231 0.410770 0.652761 Na\n0.254569 0.082786 0.948306 Na\n0.697769 0.910770 0.847239 Na\n0.810409 0.250792 0.164639 Na\n0.697769 0.589230 0.152761 Na\n0.745431 0.917214 0.051694 Na\n0.697769 0.589230 0.347239 Na\n0.810409 0.249208 0.835361 Na\n0.810409 0.249208 0.664639 Na\n0.189591 0.750792 0.164639 Na\n0.254569 0.082786 0.551694 Na\n0.697769 0.910770 0.652761 Na\n0.745431 0.917214 0.448306 Na\n0.302231 0.089230 0.152761 Na\n0.254569 0.417214 0.448306 Na\n0.302231 0.410770 0.847239 Na\n0.189591 0.749208 0.664639 Na\n0.745431 0.582786 0.551694 Na\n0.189591 0.750792 0.335361 Na\n0.783161 0.250000 0.000000 Al\n0.783161 0.250000 0.500000 Al\n0.741935 0.577261 0.750000 Al\n0.216839 0.750000 0.500000 Al\n0.741935 0.922739 0.250000 Al\n0.258065 0.077261 0.750000 Al\n0.216839 0.750000 0.000000 Al\n0.258065 0.422739 0.250000 Al\n0.978063 0.812235 0.560756 H\n0.220943 0.588406 0.949784 H\n0.950261 0.971525 0.178718 H\n0.049739 0.471525 0.321282 H\n0.779057 0.411594 0.449784 H\n0.440160 0.673314 0.438699 H\n0.220943 0.911594 0.449784 H\n0.135554 0.242362 0.250000 H\n0.021937 0.312235 0.939244 H\n0.617474 0.101092 0.250000 H\n0.021937 0.187765 0.439244 H\n0.950261 0.528475 0.821282 H\n0.382526 0.898908 0.750000 H\n0.465091 0.374824 0.178049 H\n0.779057 0.088406 0.550216 H\n0.465091 0.125176 0.678049 H\n0.465091 0.125176 0.821951 H\n0.534909 0.625176 0.821951 H\n0.049739 0.028475 0.821282 H\n0.864446 0.757638 0.750000 H\n0.864446 0.742362 0.250000 H\n0.559840 0.326686 0.561301 H\n0.440160 0.673314 0.061301 H\n0.978063 0.687765 0.060756 H\n0.950261 0.971525 0.321282 H\n0.559840 0.326686 0.938699 H\n0.135554 0.257638 0.750000 H\n0.617474 0.398908 0.750000 H\n0.978063 0.687765 0.439244 H\n0.440160 0.826686 0.938699 H\n0.559840 0.173314 0.061301 H\n0.534909 0.874824 0.321951 H\n0.049739 0.028475 0.678718 H\n0.534909 0.625176 0.678049 H\n0.534909 0.874824 0.178049 H\n0.779057 0.088406 0.949784 H\n0.950261 0.528475 0.678718 H\n0.440160 0.826686 0.561301 H\n0.021937 0.312235 0.560756 H\n0.382526 0.601092 0.250000 H\n0.021937 0.187765 0.060756 H\n0.220943 0.911594 0.050216 H\n0.779057 0.411594 0.050216 H\n0.049739 0.471525 0.178718 H\n0.559840 0.173314 0.438699 H\n0.465091 0.374824 0.321951 H\n0.220943 0.588406 0.550216 H\n0.978063 0.812235 0.939244 H\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-Na",
"density": 1.5116849414087623,
"density_atomic": 0.08925210385780626,
"volume": 896.3374143813302,
"volume_molar": 6.747337597323523,
"formula_full": "Na24 Al8 H48",
"formula_reduced": "Na3AlH6",
"formula_anonymous": "AB3C6",
"energy": -245.77074642,
"energy_per_atom": -3.07213433025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.17874642,
"band_gap": 2.4589,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.885000Z",
"spacegroup": 57
}
]
}