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=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12164",
"results": [
{
"id": "mp-5836",
"created_at": "2022-09-04T14:48:12.639693Z",
"structure_string": "Th2 Si2 O8\n1.0\n-3.600872 3.600872 3.181344\n3.600872 -3.600872 3.181344\n3.600872 3.600872 -3.181344\nTh Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Th\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.342900 0.166430 0.176470 O\n0.416430 0.739960 0.323530 O\n0.416430 0.092900 0.676470 O\n0.989960 0.166430 0.823530 O\n0.833570 0.657100 0.823530 O\n0.260040 0.583570 0.676470 O\n0.907100 0.583570 0.323530 O\n0.833570 0.010040 0.176470 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Th",
"Si",
"O"
],
"chemical_system": "O-Si-Th",
"density": 6.523797720229725,
"density_atomic": 0.07272692996884375,
"volume": 165.0007776368507,
"volume_molar": 8.280482570321459,
"formula_full": "Th2 Si2 O8",
"formula_reduced": "ThSiO4",
"formula_anonymous": "ABC4",
"energy": -111.17802009,
"energy_per_atom": -9.2648350075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.68202009,
"band_gap": 4.890000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.692000Z",
"spacegroup": 141
},
{
"id": "mp-1069956",
"created_at": "2022-09-04T14:48:12.709191Z",
"structure_string": "Ca1 Si2 Rh2\n1.0\n-2.055931 2.055931 5.015933\n2.055931 -2.055931 5.015933\n2.055931 2.055931 -5.015933\nCa Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.626310 0.626310 0.000000 Si\n0.373690 0.373690 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Rh"
],
"chemical_system": "Ca-Rh-Si",
"density": 5.914438596931461,
"density_atomic": 0.05895779275542415,
"volume": 84.80643128452256,
"volume_molar": 10.21432533097325,
"formula_full": "Ca1 Si2 Rh2",
"formula_reduced": "Ca(SiRh)2",
"formula_anonymous": "AB2C2",
"energy": -32.30496879,
"energy_per_atom": -6.460993757999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.44696879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.027000Z",
"spacegroup": 139
},
{
"id": "mp-558500",
"created_at": "2022-09-04T14:48:15.226931Z",
"structure_string": "K4 Ag4 Ge2 S8\n1.0\n0.000000 6.813274 10.660459\n3.210489 0.000000 10.660459\n3.210489 6.813274 0.000000\nK Ag Ge S\n4 4 2 8\ndirect\n0.312903 0.312903 0.687097 K\n0.687097 0.687097 0.312903 K\n0.562903 0.562903 0.937097 K\n0.937097 0.937097 0.562903 K\n0.175234 0.175234 0.324766 Ag\n0.925234 0.925234 0.074766 Ag\n0.074766 0.074766 0.925234 Ag\n0.324766 0.324766 0.175234 Ag\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.902011 0.719288 0.395680 S\n0.983022 0.395680 0.719288 S\n0.530712 0.347989 0.266978 S\n0.395680 0.983022 0.902011 S\n0.266978 0.854320 0.530712 S\n0.719288 0.902011 0.983022 S\n0.854320 0.266978 0.347989 S\n0.347989 0.530712 0.854320 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Ge-K-S",
"density": 3.523747712574194,
"density_atomic": 0.03859575707696305,
"volume": 466.37250732267154,
"volume_molar": 15.603116031618105,
"formula_full": "K4 Ag4 Ge2 S8",
"formula_reduced": "K2Ag2GeS4",
"formula_anonymous": "AB2C2D4",
"energy": -74.19819373,
"energy_per_atom": -4.122121873888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.17419373,
"band_gap": 1.6880000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:09.226000Z",
"spacegroup": 70
},
{
"id": "mp-30786",
"created_at": "2022-09-04T14:48:16.751288Z",
"structure_string": "Tm4 Mn8\n1.0\n2.649861 -4.589693 0.000000\n2.649861 4.589693 0.000000\n0.000000 0.000000 8.011226\nTm Mn\n4 8\ndirect\n0.333333 0.666667 0.060027 Tm\n0.666667 0.333333 0.560027 Tm\n0.666667 0.333333 0.939973 Tm\n0.333333 0.666667 0.439973 Tm\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.831733 0.663466 0.250000 Mn\n0.168267 0.831733 0.750000 Mn\n0.663466 0.831733 0.750000 Mn\n0.336534 0.168267 0.250000 Mn\n0.831733 0.168267 0.250000 Mn\n0.168267 0.336534 0.750000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tm",
"Mn"
],
"chemical_system": "Mn-Tm",
"density": 9.503469668944136,
"density_atomic": 0.06158082976979339,
"volume": 194.86583803530098,
"volume_molar": 9.77924588303287,
"formula_full": "Tm4 Mn8",
"formula_reduced": "TmMn2",
"formula_anonymous": "AB2",
"energy": -91.02261863,
"energy_per_atom": -7.585218219166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.02261863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0425473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.943000Z",
"spacegroup": 194
},
{
"id": "mp-28969",
"created_at": "2022-09-04T14:48:15.231333Z",
"structure_string": "Pr4 N2 Cl6\n1.0\n-3.109687 3.459957 6.862422\n3.109687 -3.459957 6.862422\n3.109687 3.459957 -6.862422\nPr N Cl\n4 2 6\ndirect\n0.082676 0.907022 0.175654 Pr\n0.917324 0.092978 0.824346 Pr\n0.268632 0.592978 0.675654 Pr\n0.731368 0.407022 0.324346 Pr\n0.000000 0.750000 0.750000 N\n0.000000 0.250000 0.250000 N\n0.377560 0.203135 0.174426 Cl\n0.622440 0.796865 0.825574 Cl\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n0.028709 0.703135 0.325574 Cl\n0.971291 0.296865 0.674426 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Pr",
"density": 4.5224716251426225,
"density_atomic": 0.04063090109049405,
"volume": 295.3417147523589,
"volume_molar": 14.821578154487282,
"formula_full": "Pr4 N2 Cl6",
"formula_reduced": "Pr2NCl3",
"formula_anonymous": "AB2C3",
"energy": -76.15917881,
"energy_per_atom": -6.346598234166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.75317881,
"band_gap": 3.3939,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:07.909000Z",
"spacegroup": 72
},
{
"id": "mp-20731",
"created_at": "2022-09-04T14:48:15.234257Z",
"structure_string": "In2 Hg1 Se4\n1.0\n-3.003539 3.003539 5.916395\n3.003539 -3.003539 5.916395\n3.003539 3.003539 -5.916395\nIn Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Hg\n0.099107 0.586526 0.961352 Se\n0.862246 0.900893 0.487419 Se\n0.413474 0.374827 0.512581 Se\n0.625173 0.137754 0.038648 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"In",
"Hg",
"Se"
],
"chemical_system": "Hg-In-Se",
"density": 5.802867342173684,
"density_atomic": 0.03278795545002379,
"volume": 213.49303132577367,
"volume_molar": 18.36692979889855,
"formula_full": "In2 Hg1 Se4",
"formula_reduced": "In2HgSe4",
"formula_anonymous": "AB2C4",
"energy": -24.86426638,
"energy_per_atom": -3.552038054285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.97626638,
"band_gap": 0.6337000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.158000Z",
"spacegroup": 82
},
{
"id": "mp-2406",
"created_at": "2022-09-04T14:48:15.237332Z",
"structure_string": "Mg20 Pd8\n1.0\n4.403402 -7.626916 0.000000\n4.403402 7.626916 0.000000\n0.000000 0.000000 8.055814\nMg Pd\n20 8\ndirect\n0.192582 0.807418 0.438367 Mg\n0.192582 0.385165 0.438367 Mg\n0.614835 0.807418 0.438367 Mg\n0.807418 0.192582 0.561633 Mg\n0.807418 0.614835 0.561633 Mg\n0.385165 0.192582 0.561633 Mg\n0.807418 0.192582 0.938367 Mg\n0.807418 0.614835 0.938367 Mg\n0.385165 0.192582 0.938367 Mg\n0.192582 0.807418 0.061633 Mg\n0.192582 0.385165 0.061633 Mg\n0.614835 0.807418 0.061633 Mg\n0.536100 0.463900 0.250000 Mg\n0.536100 0.072200 0.250000 Mg\n0.927800 0.463900 0.250000 Mg\n0.463900 0.536100 0.750000 Mg\n0.463900 0.927800 0.750000 Mg\n0.072200 0.536100 0.750000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.876182 0.123818 0.250000 Pd\n0.876182 0.752364 0.250000 Pd\n0.247636 0.123818 0.250000 Pd\n0.123818 0.876182 0.750000 Pd\n0.123818 0.247636 0.750000 Pd\n0.752364 0.876182 0.750000 Pd\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 4.104433042220919,
"density_atomic": 0.05174653887265073,
"volume": 541.0989915462474,
"volume_molar": 11.637765329234114,
"formula_full": "Mg20 Pd8",
"formula_reduced": "Mg5Pd2",
"formula_anonymous": "A2B5",
"energy": -86.66464843,
"energy_per_atom": -3.095166015357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.66464843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:05.610000Z",
"spacegroup": 194
},
{
"id": "mp-1103346",
"created_at": "2022-09-04T14:48:15.240404Z",
"structure_string": "Nb4 Ge4 Pt4\n1.0\n3.974875 0.000000 0.000000\n0.000000 6.518214 0.000000\n0.000000 0.000000 7.574302\nNb Ge Pt\n4 4 4\ndirect\n0.250000 0.027914 0.328358 Nb\n0.250000 0.527914 0.171642 Nb\n0.750000 0.972086 0.671642 Nb\n0.750000 0.472086 0.828358 Nb\n0.250000 0.262158 0.623937 Ge\n0.250000 0.762158 0.876063 Ge\n0.750000 0.737842 0.376063 Ge\n0.750000 0.237842 0.123937 Ge\n0.250000 0.153336 0.936130 Pt\n0.250000 0.653336 0.563870 Pt\n0.750000 0.846664 0.063870 Pt\n0.750000 0.346664 0.436130 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Ge",
"Pt"
],
"chemical_system": "Ge-Nb-Pt",
"density": 12.206093452190762,
"density_atomic": 0.06114860283613057,
"volume": 196.24324094792922,
"volume_molar": 9.848370168225212,
"formula_full": "Nb4 Ge4 Pt4",
"formula_reduced": "NbGePt",
"formula_anonymous": "ABC",
"energy": -89.53206155,
"energy_per_atom": -7.461005129166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.53206155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:03.822000Z",
"spacegroup": 62
},
{
"id": "mp-5173",
"created_at": "2022-09-04T14:48:12.695846Z",
"structure_string": "Ce1 Si2 Au2\n1.0\n-2.168250 2.168250 5.115512\n2.168250 -2.168250 5.115512\n2.168250 2.168250 -5.115512\nCe Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.613350 0.613350 0.000000 Si\n0.386650 0.386650 0.000000 Si\n0.250000 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Au"
],
"chemical_system": "Au-Ce-Si",
"density": 10.188149556697963,
"density_atomic": 0.05197592117364311,
"volume": 96.198391237662,
"volume_molar": 11.586405058375023,
"formula_full": "Ce1 Si2 Au2",
"formula_reduced": "Ce(SiAu)2",
"formula_anonymous": "AB2C2",
"energy": -26.094611460000003,
"energy_per_atom": -5.218922292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.23661146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4671769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.164000Z",
"spacegroup": 139
},
{
"id": "mp-22255",
"created_at": "2022-09-04T14:48:17.889239Z",
"structure_string": "Rb2 In2 Te4\n1.0\n-4.520008 4.520008 3.760545\n4.520008 -4.520008 3.760545\n4.520008 4.520008 -3.760545\nRb In Te\n2 2 4\ndirect\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.830647 0.669353 0.500000 Te\n0.669353 0.169353 0.838707 Te\n0.330647 0.830647 0.161293 Te\n0.169353 0.330647 0.500000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"In",
"Te"
],
"chemical_system": "In-Rb-Te",
"density": 4.922262233942693,
"density_atomic": 0.02603159619086152,
"volume": 307.31884212342027,
"volume_molar": 23.133966568343176,
"formula_full": "Rb2 In2 Te4",
"formula_reduced": "RbInTe2",
"formula_anonymous": "ABC2",
"energy": -27.33953272,
"energy_per_atom": -3.41744159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.65153272,
"band_gap": 1.1111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.511000Z",
"spacegroup": 140
},
{
"id": "mp-558184",
"created_at": "2022-09-04T14:48:15.263768Z",
"structure_string": "Ba16 Ge32 O80\n1.0\n13.269719 0.000000 0.000000\n0.000000 9.695599 0.000000\n0.000000 0.946841 13.373131\nBa Ge O\n16 32 80\ndirect\n0.753660 0.878792 0.366025 Ba\n0.990396 0.387824 0.131624 Ba\n0.490396 0.612176 0.368376 Ba\n0.486089 0.387013 0.132948 Ba\n0.247546 0.862616 0.384334 Ba\n0.246340 0.121208 0.633975 Ba\n0.752454 0.137384 0.615666 Ba\n0.513911 0.612987 0.867052 Ba\n0.747546 0.137384 0.115666 Ba\n0.013911 0.387013 0.632948 Ba\n0.009604 0.612176 0.868376 Ba\n0.509604 0.387824 0.631624 Ba\n0.746340 0.878792 0.866025 Ba\n0.252454 0.862616 0.884334 Ba\n0.253660 0.121208 0.133975 Ba\n0.986089 0.612987 0.367052 Ba\n0.500184 0.012487 0.761391 Ge\n0.393549 0.749810 0.613373 Ge\n0.367898 0.240708 0.879628 Ge\n0.632102 0.759292 0.120372 Ge\n0.131115 0.240240 0.908597 Ge\n0.254571 0.474300 0.516858 Ge\n0.867898 0.759292 0.620372 Ge\n0.893549 0.250190 0.886627 Ge\n0.348482 0.735469 0.108399 Ge\n0.132102 0.240708 0.379628 Ge\n0.726565 0.480614 0.239477 Ge\n0.151518 0.735469 0.608399 Ge\n0.745429 0.525700 0.483142 Ge\n0.848482 0.264531 0.391601 Ge\n0.000000 0.000000 0.000000 Ge\n0.499816 0.987513 0.238609 Ge\n0.226565 0.519386 0.260523 Ge\n0.754571 0.525700 0.983142 Ge\n0.651518 0.264531 0.891601 Ge\n0.000184 0.987513 0.738609 Ge\n0.868885 0.759760 0.091403 Ge\n0.999816 0.012487 0.261391 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.773435 0.480614 0.739477 Ge\n0.368885 0.240240 0.408597 Ge\n0.245429 0.474300 0.016858 Ge\n0.273435 0.519386 0.760523 Ge\n0.631115 0.759760 0.591403 Ge\n0.500000 0.000000 0.000000 Ge\n0.606451 0.250190 0.386627 Ge\n0.106451 0.749810 0.113373 Ge\n0.350458 0.327637 0.518399 O\n0.649542 0.672363 0.481601 O\n0.052495 0.822760 0.987555 O\n0.652971 0.385584 0.989481 O\n0.632156 0.413459 0.446737 O\n0.289661 0.518653 0.379649 O\n0.650715 0.665372 0.005603 O\n0.507487 0.102504 0.127743 O\n0.971880 0.688649 0.162107 O\n0.857381 0.362173 0.278395 O\n0.850458 0.672363 0.981601 O\n0.262493 0.219468 0.331815 O\n0.125412 0.067589 0.963730 O\n0.232824 0.417742 0.658585 O\n0.058559 0.945443 0.150146 O\n0.040912 0.827112 0.570881 O\n0.367844 0.586541 0.553263 O\n0.459088 0.827112 0.070881 O\n0.736655 0.162792 0.411884 O\n0.762493 0.780532 0.168185 O\n0.415660 0.156852 0.764455 O\n0.552495 0.177240 0.512445 O\n0.732824 0.582258 0.841415 O\n0.263345 0.837208 0.588116 O\n0.847752 0.318467 0.756354 O\n0.447505 0.822760 0.487555 O\n0.152248 0.681533 0.243646 O\n0.584340 0.843148 0.235545 O\n0.870490 0.931662 0.535128 O\n0.084340 0.156852 0.264455 O\n0.625412 0.932411 0.536270 O\n0.149542 0.327637 0.018399 O\n0.847029 0.385584 0.489481 O\n0.028120 0.311351 0.837893 O\n0.142619 0.637827 0.721605 O\n0.374588 0.067589 0.463730 O\n0.789661 0.481347 0.120351 O\n0.737507 0.780532 0.668185 O\n0.540912 0.172888 0.929119 O\n0.007487 0.897496 0.372257 O\n0.941441 0.054557 0.849854 O\n0.347752 0.681533 0.743646 O\n0.629510 0.931662 0.035128 O\n0.349285 0.334628 0.994397 O\n0.767176 0.582258 0.341415 O\n0.236655 0.837208 0.088116 O\n0.992513 0.102504 0.627743 O\n0.528120 0.688649 0.662107 O\n0.915660 0.843148 0.735545 O\n0.441441 0.945443 0.650146 O\n0.710339 0.481347 0.620351 O\n0.492513 0.897496 0.872257 O\n0.237507 0.219468 0.831815 O\n0.849285 0.665372 0.505603 O\n0.867844 0.413459 0.946737 O\n0.471880 0.311351 0.337893 O\n0.210339 0.518653 0.879649 O\n0.152971 0.614416 0.510519 O\n0.347029 0.614416 0.010519 O\n0.642619 0.362173 0.778395 O\n0.874588 0.932411 0.036270 O\n0.652248 0.318467 0.256354 O\n0.357381 0.637827 0.221605 O\n0.558559 0.054557 0.349854 O\n0.626118 0.051948 0.745346 O\n0.370490 0.068338 0.964872 O\n0.947505 0.177240 0.012445 O\n0.889448 0.585907 0.697255 O\n0.267176 0.417742 0.158585 O\n0.110552 0.414093 0.302745 O\n0.389448 0.414093 0.802745 O\n0.126118 0.948052 0.754654 O\n0.129510 0.068338 0.464872 O\n0.959088 0.172888 0.429119 O\n0.610552 0.585907 0.197255 O\n0.873882 0.051948 0.245346 O\n0.763345 0.162792 0.911884 O\n0.373882 0.948052 0.254654 O\n0.150715 0.334628 0.494397 O\n0.132156 0.586541 0.053263 O\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.599280190452389,
"density_atomic": 0.07439444346612104,
"volume": 1720.558606749854,
"volume_molar": 8.09487977787274,
"formula_full": "Ba16 Ge32 O80",
"formula_reduced": "BaGe2O5",
"formula_anonymous": "AB2C5",
"energy": -885.35818828,
"energy_per_atom": -6.9168608459375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -830.39818828,
"band_gap": 2.7735000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:11.342000Z",
"spacegroup": 14
},
{
"id": "mp-23022",
"created_at": "2022-09-04T14:48:16.757629Z",
"structure_string": "K2 Cl2 O6\n1.0\n5.701289 0.000000 0.000000\n0.000000 4.751184 0.000000\n0.000000 2.388181 6.830651\nK Cl O\n2 2 6\ndirect\n0.750000 0.648395 0.709711 K\n0.250000 0.351605 0.290289 K\n0.750000 0.938790 0.180926 Cl\n0.250000 0.061210 0.819074 Cl\n0.037693 0.165546 0.690573 O\n0.537693 0.834454 0.309427 O\n0.962307 0.834454 0.309427 O\n0.462307 0.165546 0.690573 O\n0.250000 0.725641 0.883135 O\n0.750000 0.274359 0.116865 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Cl",
"O"
],
"chemical_system": "Cl-K-O",
"density": 2.1996502611646016,
"density_atomic": 0.05404593042028623,
"volume": 185.02780731565468,
"volume_molar": 11.142635001690303,
"formula_full": "K2 Cl2 O6",
"formula_reduced": "KClO3",
"formula_anonymous": "ABC3",
"energy": -47.13488817,
"energy_per_atom": -4.713488817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.01288817,
"band_gap": 5.4717,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:04.776000Z",
"spacegroup": 11
}
]
}