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=47",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=45",
"results": [
{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.169074092449063,
"density_atomic": 0.08759229211464656,
"volume": 547.9934231789989,
"volume_molar": 6.875194854037871,
"formula_full": "Li6 V3 Fe3 P6 O24 F6",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -356.13751223,
"energy_per_atom": -7.419531504791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.00951223,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.331000Z",
"spacegroup": 2
},
{
"id": "mp-40685",
"created_at": "2022-09-04T14:39:08.199659Z",
"structure_string": "Na2 Sm6 Ti4 Sb4 O28\n1.0\n7.347890 0.000000 0.000000\n0.000000 7.386865 0.000000\n0.000000 7.320640 10.413998\nNa Sm Ti Sb O\n2 6 4 4 28\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.227785 0.500000 0.750000 Sm\n0.243034 0.000000 0.750000 Sm\n0.772215 0.500000 0.250000 Sm\n0.500000 0.000000 0.500000 Sm\n0.756966 0.000000 0.250000 Sm\n0.500000 0.000000 0.000000 Sm\n0.262861 0.500000 0.250000 Ti\n0.500000 0.500000 0.000000 Ti\n0.737139 0.500000 0.750000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Sb\n0.744925 0.000000 0.750000 Sb\n0.000000 0.500000 0.000000 Sb\n0.255075 0.000000 0.250000 Sb\n0.052914 0.556702 0.131653 O\n0.744286 0.130749 0.370950 O\n0.268971 0.179519 0.320888 O\n0.046872 0.171421 0.128313 O\n0.046872 0.828579 0.371687 O\n0.947086 0.556702 0.631653 O\n0.552954 0.573284 0.621985 O\n0.749833 0.576699 0.423079 O\n0.255714 0.130749 0.870950 O\n0.250167 0.423301 0.576921 O\n0.731029 0.179519 0.820888 O\n0.953128 0.171421 0.628313 O\n0.052914 0.443298 0.368347 O\n0.544948 0.176766 0.622741 O\n0.544948 0.823234 0.877259 O\n0.953128 0.828579 0.871687 O\n0.447046 0.573284 0.121985 O\n0.731029 0.820481 0.679112 O\n0.255714 0.869251 0.629050 O\n0.749833 0.423301 0.076921 O\n0.250167 0.576699 0.923079 O\n0.947086 0.443298 0.868347 O\n0.552954 0.426716 0.878015 O\n0.455052 0.176766 0.122741 O\n0.455052 0.823234 0.377259 O\n0.268971 0.820481 0.179112 O\n0.744286 0.869251 0.129050 O\n0.447046 0.426716 0.378015 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Sm",
"Ti",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb-Sm-Ti",
"density": 6.094661750533778,
"density_atomic": 0.07784171188537924,
"volume": 565.249644879205,
"volume_molar": 7.736393013642241,
"formula_full": "Na2 Sm6 Ti4 Sb4 O28",
"formula_reduced": "NaSm3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -354.85000449999995,
"energy_per_atom": -8.064772829545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.6140045,
"band_gap": 2.0649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.284000Z",
"spacegroup": 13
},
{
"id": "mp-1031616",
"created_at": "2022-09-04T14:39:07.785273Z",
"structure_string": "Mg6 Cr1 Ni1 O8\n1.0\n8.443829 0.000000 0.000000\n0.000000 4.308377 0.000000\n0.000000 0.000000 4.308377\nMg Cr Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248373 0.000000 0.500000 Mg\n0.751627 0.000000 0.500000 Mg\n0.248373 0.500000 0.000000 Mg\n0.751627 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.252009 0.000000 0.000000 O\n0.747991 0.000000 0.000000 O\n0.250025 0.500000 0.500000 O\n0.749975 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Mg-Ni-O",
"density": 4.073757920291425,
"density_atomic": 0.10208293675799783,
"volume": 156.73530276592928,
"volume_molar": 5.899262845735271,
"formula_full": "Mg6 Cr1 Ni1 O8",
"formula_reduced": "Mg6CrNiO8",
"formula_anonymous": "ABC6D8",
"energy": -106.68518459,
"energy_per_atom": -6.667824036875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.64918459,
"band_gap": 0.1474000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.7728791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.630000Z",
"spacegroup": 123
},
{
"id": "mp-1213652",
"created_at": "2022-09-04T14:39:05.583396Z",
"structure_string": "Cs4 H8 C4 N20\n1.0\n6.902103 0.000000 0.000000\n0.000000 8.506409 0.000000\n0.000000 0.000000 9.171574\nCs H C N\n4 8 4 20\ndirect\n0.250000 0.515647 0.203207 Cs\n0.750000 0.484353 0.796793 Cs\n0.750000 0.984353 0.703207 Cs\n0.250000 0.015647 0.296793 Cs\n0.125603 0.799635 0.924327 H\n0.874397 0.200365 0.075673 H\n0.874397 0.700365 0.424327 H\n0.625603 0.200365 0.075673 H\n0.125603 0.299635 0.575673 H\n0.374397 0.799635 0.924327 H\n0.374397 0.299635 0.575673 H\n0.625603 0.700365 0.424327 H\n0.250000 0.724680 0.736964 C\n0.750000 0.275320 0.263036 C\n0.750000 0.775320 0.236964 C\n0.250000 0.224680 0.763036 C\n0.250000 0.748422 0.886172 N\n0.750000 0.251578 0.113828 N\n0.750000 0.751578 0.386172 N\n0.250000 0.248422 0.613828 N\n0.154753 0.683939 0.518304 N\n0.845247 0.316061 0.481696 N\n0.845247 0.816061 0.018304 N\n0.654753 0.316061 0.481696 N\n0.154753 0.183939 0.981696 N\n0.345247 0.683939 0.518304 N\n0.345247 0.183939 0.981696 N\n0.654753 0.816061 0.018304 N\n0.088126 0.708499 0.655624 N\n0.911874 0.291501 0.344376 N\n0.911874 0.791501 0.155624 N\n0.588126 0.291501 0.344376 N\n0.088126 0.208499 0.844376 N\n0.411874 0.708499 0.655624 N\n0.411874 0.208499 0.844376 N\n0.588126 0.791501 0.155624 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"H",
"C",
"N"
],
"chemical_system": "C-Cs-H-N",
"density": 2.6762597553524703,
"density_atomic": 0.06685454385007238,
"volume": 538.4824714492615,
"volume_molar": 9.007825666278151,
"formula_full": "Cs4 H8 C4 N20",
"formula_reduced": "CsH2CN5",
"formula_anonymous": "ABC2D5",
"energy": -247.25089347,
"energy_per_atom": -6.8680803741666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.03089347,
"band_gap": 4.0637,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.391000Z",
"spacegroup": 62
},
{
"id": "mp-1093724",
"created_at": "2022-09-04T14:39:08.871989Z",
"structure_string": "Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Os"
],
"chemical_system": "Mn-Os-Si",
"density": 1.1386968511951798,
"density_atomic": 0.005918132626033933,
"volume": 675.8888745419382,
"volume_molar": 101.75744851523831,
"formula_full": "Mn1 Si1 Os2",
"formula_reduced": "MnSiOs2",
"formula_anonymous": "ABC2",
"energy": -22.60093167,
"energy_per_atom": -5.6502329175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.67193167,
"band_gap": 0.193,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.9998769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.414000Z",
"spacegroup": 71
},
{
"id": "mp-1204577",
"created_at": "2022-09-04T14:39:08.171172Z",
"structure_string": "Te24 C96 F192\n1.0\n-13.777147 -13.777147 -0.000000\n-13.777147 0.000000 -13.777147\n-0.000000 -13.777147 -13.777147\nTe C F\n24 96 192\ndirect\n0.250000 0.750000 0.971526 Te\n0.528474 0.971526 0.750000 Te\n0.971526 0.528474 0.250000 Te\n0.750000 0.250000 0.528474 Te\n0.971526 0.250000 0.750000 Te\n0.750000 0.528474 0.971526 Te\n0.250000 0.971526 0.528474 Te\n0.528474 0.750000 0.250000 Te\n0.750000 0.971526 0.250000 Te\n0.971526 0.750000 0.528474 Te\n0.528474 0.250000 0.971526 Te\n0.250000 0.528474 0.750000 Te\n0.750000 0.250000 0.028474 Te\n0.471526 0.028474 0.250000 Te\n0.028474 0.471526 0.750000 Te\n0.250000 0.750000 0.471526 Te\n0.028474 0.750000 0.250000 Te\n0.250000 0.471526 0.028474 Te\n0.750000 0.028474 0.471526 Te\n0.471526 0.250000 0.750000 Te\n0.250000 0.028474 0.750000 Te\n0.028474 0.250000 0.471526 Te\n0.471526 0.750000 0.028474 Te\n0.750000 0.471526 0.250000 Te\n0.155732 0.766940 0.932801 C\n0.644527 0.932801 0.766940 C\n0.932801 0.644527 0.155732 C\n0.766940 0.155732 0.644527 C\n0.932801 0.155732 0.766940 C\n0.766940 0.644527 0.932801 C\n0.155732 0.932801 0.644527 C\n0.644527 0.766940 0.155732 C\n0.766940 0.932801 0.155732 C\n0.932801 0.766940 0.644527 C\n0.644527 0.155732 0.932801 C\n0.155732 0.644527 0.766940 C\n0.844268 0.233060 0.067199 C\n0.355473 0.067199 0.233060 C\n0.067199 0.355473 0.844268 C\n0.233060 0.844268 0.355473 C\n0.067199 0.844268 0.233060 C\n0.233060 0.355473 0.067199 C\n0.844268 0.067199 0.355473 C\n0.355473 0.233060 0.844268 C\n0.233060 0.067199 0.844268 C\n0.067199 0.233060 0.355473 C\n0.355473 0.844268 0.067199 C\n0.844268 0.355473 0.233060 C\n0.266940 0.655732 0.432801 C\n0.432801 0.144527 0.266940 C\n0.144527 0.432801 0.655732 C\n0.655732 0.266940 0.144527 C\n0.655732 0.432801 0.266940 C\n0.144527 0.266940 0.432801 C\n0.432801 0.655732 0.144527 C\n0.266940 0.144527 0.655732 C\n0.432801 0.266940 0.655732 C\n0.266940 0.432801 0.144527 C\n0.655732 0.144527 0.432801 C\n0.144527 0.655732 0.266940 C\n0.733060 0.344268 0.567199 C\n0.567199 0.855473 0.733060 C\n0.855473 0.567199 0.344268 C\n0.344268 0.733060 0.855473 C\n0.344268 0.567199 0.733060 C\n0.855473 0.733060 0.567199 C\n0.567199 0.344268 0.855473 C\n0.733060 0.855473 0.344268 C\n0.567199 0.733060 0.344268 C\n0.733060 0.567199 0.855473 C\n0.344268 0.855473 0.567199 C\n0.855473 0.344268 0.733060 C\n0.084245 0.832027 0.933308 C\n0.650420 0.933308 0.832027 C\n0.933308 0.650420 0.084245 C\n0.832027 0.084245 0.650420 C\n0.933308 0.084245 0.832027 C\n0.832027 0.650420 0.933308 C\n0.084245 0.933308 0.650420 C\n0.650420 0.832027 0.084245 C\n0.832027 0.933308 0.084245 C\n0.933308 0.832027 0.650420 C\n0.650420 0.084245 0.933308 C\n0.084245 0.650420 0.832027 C\n0.915755 0.167973 0.066692 C\n0.349580 0.066692 0.167973 C\n0.066692 0.349580 0.915755 C\n0.167973 0.915755 0.349580 C\n0.066692 0.915755 0.167973 C\n0.167973 0.349580 0.066692 C\n0.915755 0.066692 0.349580 C\n0.349580 0.167973 0.915755 C\n0.167973 0.066692 0.915755 C\n0.066692 0.167973 0.349580 C\n0.349580 0.915755 0.066692 C\n0.915755 0.349580 0.167973 C\n0.332027 0.584245 0.433308 C\n0.433308 0.150420 0.332027 C\n0.150420 0.433308 0.584245 C\n0.584245 0.332027 0.150420 C\n0.584245 0.433308 0.332027 C\n0.150420 0.332027 0.433308 C\n0.433308 0.584245 0.150420 C\n0.332027 0.150420 0.584245 C\n0.433308 0.332027 0.584245 C\n0.332027 0.433308 0.150420 C\n0.584245 0.150420 0.433308 C\n0.150420 0.584245 0.332027 C\n0.667973 0.415755 0.566692 C\n0.566692 0.849580 0.667973 C\n0.849580 0.566692 0.415755 C\n0.415755 0.667973 0.849580 C\n0.415755 0.566692 0.667973 C\n0.849580 0.667973 0.566692 C\n0.566692 0.415755 0.849580 C\n0.667973 0.849580 0.415755 C\n0.566692 0.667973 0.415755 C\n0.667973 0.566692 0.849580 C\n0.415755 0.849580 0.566692 C\n0.849580 0.415755 0.667973 C\n0.238583 0.872793 0.904918 F\n0.483707 0.904918 0.872793 F\n0.904918 0.483707 0.238583 F\n0.872793 0.238583 0.483707 F\n0.904918 0.238583 0.872793 F\n0.872793 0.483707 0.904918 F\n0.238583 0.904918 0.483707 F\n0.483707 0.872793 0.238583 F\n0.872793 0.904918 0.238583 F\n0.904918 0.872793 0.483707 F\n0.483707 0.238583 0.904918 F\n0.238583 0.483707 0.872793 F\n0.761417 0.127207 0.095082 F\n0.516293 0.095082 0.127207 F\n0.095082 0.516293 0.761417 F\n0.127207 0.761417 0.516293 F\n0.095082 0.761417 0.127207 F\n0.127207 0.516293 0.095082 F\n0.761417 0.095082 0.516293 F\n0.516293 0.127207 0.761417 F\n0.127207 0.095082 0.761417 F\n0.095082 0.127207 0.516293 F\n0.516293 0.761417 0.095082 F\n0.761417 0.516293 0.127207 F\n0.372793 0.738583 0.404918 F\n0.404918 0.983707 0.372793 F\n0.983707 0.404918 0.738583 F\n0.738583 0.372793 0.983707 F\n0.738583 0.404918 0.372793 F\n0.983707 0.372793 0.404918 F\n0.404918 0.738583 0.983707 F\n0.372793 0.983707 0.738583 F\n0.404918 0.372793 0.738583 F\n0.372793 0.404918 0.983707 F\n0.738583 0.983707 0.404918 F\n0.983707 0.738583 0.372793 F\n0.627207 0.261417 0.595082 F\n0.595082 0.016293 0.627207 F\n0.016293 0.595082 0.261417 F\n0.261417 0.627207 0.016293 F\n0.261417 0.595082 0.627207 F\n0.016293 0.627207 0.595082 F\n0.595082 0.261417 0.016293 F\n0.627207 0.016293 0.261417 F\n0.595082 0.627207 0.261417 F\n0.627207 0.595082 0.016293 F\n0.261417 0.016293 0.595082 F\n0.016293 0.261417 0.627207 F\n0.025881 0.841701 0.909533 F\n0.722885 0.909533 0.841701 F\n0.909533 0.722885 0.025881 F\n0.841701 0.025881 0.722885 F\n0.909533 0.025881 0.841701 F\n0.841701 0.722885 0.909533 F\n0.025881 0.909533 0.722885 F\n0.722885 0.841701 0.025881 F\n0.841701 0.909533 0.025881 F\n0.909533 0.841701 0.722885 F\n0.722885 0.025881 0.909533 F\n0.025881 0.722885 0.841701 F\n0.974119 0.158299 0.090467 F\n0.277115 0.090467 0.158299 F\n0.090467 0.277115 0.974119 F\n0.158299 0.974119 0.277115 F\n0.090467 0.974119 0.158299 F\n0.158299 0.277115 0.090467 F\n0.974119 0.090467 0.277115 F\n0.277115 0.158299 0.974119 F\n0.158299 0.090467 0.974119 F\n0.090467 0.158299 0.277115 F\n0.277115 0.974119 0.090467 F\n0.974119 0.277115 0.158299 F\n0.341701 0.525881 0.409533 F\n0.409533 0.222885 0.341701 F\n0.222885 0.409533 0.525881 F\n0.525881 0.341701 0.222885 F\n0.525881 0.409533 0.341701 F\n0.222885 0.341701 0.409533 F\n0.409533 0.525881 0.222885 F\n0.341701 0.222885 0.525881 F\n0.409533 0.341701 0.525881 F\n0.341701 0.409533 0.222885 F\n0.525881 0.222885 0.409533 F\n0.222885 0.525881 0.341701 F\n0.658299 0.474119 0.590467 F\n0.590467 0.777115 0.658299 F\n0.777115 0.590467 0.474119 F\n0.474119 0.658299 0.777115 F\n0.474119 0.590467 0.658299 F\n0.777115 0.658299 0.590467 F\n0.590467 0.474119 0.777115 F\n0.658299 0.777115 0.474119 F\n0.590467 0.658299 0.474119 F\n0.658299 0.590467 0.777115 F\n0.474119 0.777115 0.590467 F\n0.777115 0.474119 0.658299 F\n0.169403 0.705011 0.909280 F\n0.716306 0.909280 0.705011 F\n0.909280 0.716306 0.169403 F\n0.705011 0.169403 0.716306 F\n0.909280 0.169403 0.705011 F\n0.705011 0.716306 0.909280 F\n0.169403 0.909280 0.716306 F\n0.716306 0.705011 0.169403 F\n0.705011 0.909280 0.169403 F\n0.909280 0.705011 0.716306 F\n0.716306 0.169403 0.909280 F\n0.169403 0.716306 0.705011 F\n0.830597 0.294989 0.090720 F\n0.283694 0.090720 0.294989 F\n0.090720 0.283694 0.830597 F\n0.294989 0.830597 0.283694 F\n0.090720 0.830597 0.294989 F\n0.294989 0.283694 0.090720 F\n0.830597 0.090720 0.283694 F\n0.283694 0.294989 0.830597 F\n0.294989 0.090720 0.830597 F\n0.090720 0.294989 0.283694 F\n0.283694 0.830597 0.090720 F\n0.830597 0.283694 0.294989 F\n0.205011 0.669403 0.409280 F\n0.409280 0.216306 0.205011 F\n0.216306 0.409280 0.669403 F\n0.669403 0.205011 0.216306 F\n0.669403 0.409280 0.205011 F\n0.216306 0.205011 0.409280 F\n0.409280 0.669403 0.216306 F\n0.205011 0.216306 0.669403 F\n0.409280 0.205011 0.669403 F\n0.205011 0.409280 0.216306 F\n0.669403 0.216306 0.409280 F\n0.216306 0.669403 0.205011 F\n0.794989 0.330597 0.590720 F\n0.590720 0.783694 0.794989 F\n0.783694 0.590720 0.330597 F\n0.330597 0.794989 0.783694 F\n0.330597 0.590720 0.794989 F\n0.783694 0.794989 0.590720 F\n0.590720 0.330597 0.783694 F\n0.794989 0.783694 0.330597 F\n0.590720 0.794989 0.330597 F\n0.794989 0.590720 0.783694 F\n0.330597 0.783694 0.590720 F\n0.783694 0.330597 0.794989 F\n0.063176 0.895172 0.956637 F\n0.585016 0.956637 0.895172 F\n0.956637 0.585016 0.063176 F\n0.895172 0.063176 0.585016 F\n0.956637 0.063176 0.895172 F\n0.895172 0.585016 0.956637 F\n0.063176 0.956637 0.585016 F\n0.585016 0.895172 0.063176 F\n0.895172 0.956637 0.063176 F\n0.956637 0.895172 0.585016 F\n0.585016 0.063176 0.956637 F\n0.063176 0.585016 0.895172 F\n0.936824 0.104828 0.043363 F\n0.414984 0.043363 0.104828 F\n0.043363 0.414984 0.936824 F\n0.104828 0.936824 0.414984 F\n0.043363 0.936824 0.104828 F\n0.104828 0.414984 0.043363 F\n0.936824 0.043363 0.414984 F\n0.414984 0.104828 0.936824 F\n0.104828 0.043363 0.936824 F\n0.043363 0.104828 0.414984 F\n0.414984 0.936824 0.043363 F\n0.936824 0.414984 0.104828 F\n0.395172 0.563176 0.456637 F\n0.456637 0.085016 0.395172 F\n0.085016 0.456637 0.563176 F\n0.563176 0.395172 0.085016 F\n0.563176 0.456637 0.395172 F\n0.085016 0.395172 0.456637 F\n0.456637 0.563176 0.085016 F\n0.395172 0.085016 0.563176 F\n0.456637 0.395172 0.563176 F\n0.395172 0.456637 0.085016 F\n0.563176 0.085016 0.456637 F\n0.085016 0.563176 0.395172 F\n0.604828 0.436824 0.543363 F\n0.543363 0.914984 0.604828 F\n0.914984 0.543363 0.436824 F\n0.436824 0.604828 0.914984 F\n0.436824 0.543363 0.604828 F\n0.914984 0.604828 0.543363 F\n0.543363 0.436824 0.914984 F\n0.604828 0.914984 0.436824 F\n0.543363 0.604828 0.436824 F\n0.604828 0.543363 0.914984 F\n0.436824 0.914984 0.543363 F\n0.914984 0.436824 0.604828 F\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
"energy_per_atom": -5.58379023849359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1653.43855441,
"band_gap": 3.5365,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
"id": "mp-1224853",
"created_at": "2022-09-04T14:39:08.200951Z",
"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n-3.101784 3.146467 5.865309\n3.101784 -3.146467 5.865309\n3.101784 3.146467 -5.865309\nGa Ag Te Se\n2 2 2 2\ndirect\n0.134230 0.884230 0.250000 Ga\n0.365770 0.615770 0.750000 Ga\n0.629652 0.379652 0.250000 Ag\n0.870348 0.120348 0.750000 Ag\n0.250000 0.518021 0.268021 Te\n0.750000 0.981979 0.231979 Te\n0.469364 0.250000 0.719364 Se\n0.030636 0.750000 0.780636 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ga",
"Ag",
"Te",
"Se"
],
"chemical_system": "Ag-Ga-Se-Te",
"density": 5.571801891721201,
"density_atomic": 0.03493850888959864,
"volume": 228.97370993361534,
"volume_molar": 17.236398894495522,
"formula_full": "Ga2 Ag2 Te2 Se2",
"formula_reduced": "GaAgTeSe",
"formula_anonymous": "ABCD",
"energy": -29.65174277,
"energy_per_atom": -3.70646784625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.86374277,
"band_gap": 0.2464999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.991000Z",
"spacegroup": 24
},
{
"id": "mp-776023",
"created_at": "2022-09-04T14:39:08.331726Z",
"structure_string": "Cd8 Si8 O24\n1.0\n5.519971 0.000000 0.000000\n0.000000 9.745057 0.000000\n0.000000 0.000000 9.852316\nCd Si O\n8 8 24\ndirect\n0.250000 0.897398 0.000000 Cd\n0.250000 0.277742 0.000000 Cd\n0.750000 0.722258 0.000000 Cd\n0.750000 0.102602 0.000000 Cd\n0.250000 0.397398 0.500000 Cd\n0.250000 0.777742 0.500000 Cd\n0.750000 0.222258 0.500000 Cd\n0.750000 0.602602 0.500000 Cd\n0.083362 0.583261 0.209795 Si\n0.583362 0.416739 0.209795 Si\n0.083362 0.083261 0.290205 Si\n0.583362 0.916739 0.290205 Si\n0.416638 0.083261 0.709795 Si\n0.916638 0.916739 0.709795 Si\n0.916638 0.416739 0.790205 Si\n0.416638 0.583261 0.790205 Si\n0.091056 0.090375 0.124630 O\n0.591056 0.909625 0.124630 O\n0.568192 0.270252 0.131635 O\n0.068192 0.729748 0.131635 O\n0.826837 0.504390 0.158183 O\n0.326837 0.495610 0.158183 O\n0.326837 0.995610 0.341817 O\n0.826837 0.004390 0.341817 O\n0.068192 0.229748 0.368365 O\n0.568192 0.770252 0.368365 O\n0.091056 0.590375 0.375370 O\n0.591056 0.409625 0.375370 O\n0.908944 0.409625 0.624630 O\n0.408944 0.590375 0.624630 O\n0.431808 0.229748 0.631635 O\n0.931808 0.770252 0.631635 O\n0.173163 0.995610 0.658183 O\n0.673163 0.004390 0.658183 O\n0.173163 0.495610 0.841817 O\n0.673163 0.504390 0.841817 O\n0.931808 0.270252 0.868365 O\n0.431808 0.729748 0.868365 O\n0.408944 0.090375 0.875370 O\n0.908944 0.909625 0.875370 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-O-Si",
"density": 4.724748711745973,
"density_atomic": 0.07547454068362586,
"volume": 529.9800388010572,
"volume_molar": 7.979035984125568,
"formula_full": "Cd8 Si8 O24",
"formula_reduced": "CdSiO3",
"formula_anonymous": "ABC3",
"energy": -270.1860732,
"energy_per_atom": -6.75465183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.6980732,
"band_gap": 2.5256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.776000Z",
"spacegroup": 60
},
{
"id": "mp-551736",
"created_at": "2022-09-04T14:39:08.257410Z",
"structure_string": "K4 C1 O4\n1.0\n5.411976 0.000000 0.000000\n0.000000 5.411976 0.000000\n0.000000 0.000000 5.411976\nK C O\n4 1 4\ndirect\n0.780842 0.219158 0.219158 K\n0.780842 0.780842 0.780842 K\n0.219158 0.780842 0.219158 K\n0.219158 0.219158 0.780842 K\n0.500000 0.500000 0.500000 C\n0.654900 0.654900 0.345100 O\n0.345100 0.654900 0.654900 O\n0.345100 0.345100 0.345100 O\n0.654900 0.345100 0.654900 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.434559753457738,
"density_atomic": 0.05677732448421379,
"volume": 158.5139856757839,
"volume_molar": 10.606594824091049,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
"energy": -47.36536833,
"energy_per_atom": -5.262818703333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.61736833,
"band_gap": 2.0567,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.922000Z",
"spacegroup": 215
},
{
"id": "mp-1177582",
"created_at": "2022-09-04T14:39:08.260490Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.893372 8.454436 0.000000\n-4.893372 8.454436 0.000000\n0.000000 0.140317 14.554857\nLi V P O\n6 6 16 58\ndirect\n0.322073 0.911129 0.554656 Li\n0.911129 0.322073 0.054656 Li\n0.772897 0.907509 0.059438 Li\n0.907509 0.772897 0.559438 Li\n0.069549 0.947126 0.010922 Li\n0.947126 0.069549 0.510922 Li\n0.998209 0.437374 0.253004 V\n0.001001 0.560376 0.747160 V\n0.437374 0.998209 0.753004 V\n0.560376 0.001001 0.247160 V\n0.439413 0.562485 0.247619 V\n0.562485 0.439413 0.747619 V\n0.303836 0.776348 0.840728 P\n0.312943 0.909424 0.340097 P\n0.776348 0.303836 0.340728 P\n0.671661 0.664386 0.132730 P\n0.664386 0.671661 0.632730 P\n0.909424 0.312943 0.840097 P\n0.086500 0.216453 0.662555 P\n0.776919 0.907989 0.842690 P\n0.216453 0.086500 0.162555 P\n0.907989 0.776919 0.342690 P\n0.087643 0.695577 0.167226 P\n0.333639 0.333049 0.361499 P\n0.333049 0.333639 0.861499 P\n0.221012 0.696077 0.660284 P\n0.695577 0.087643 0.667226 P\n0.696077 0.221012 0.160284 P\n0.212462 0.796286 0.580780 O\n0.346118 0.738617 0.326881 O\n0.196216 0.005902 0.083099 O\n0.344718 0.911288 0.826323 O\n0.458995 0.616735 0.827112 O\n0.526712 0.663120 0.180088 O\n0.616735 0.458995 0.327112 O\n0.796286 0.212462 0.080780 O\n0.738617 0.346118 0.826881 O\n0.514624 0.818965 0.674910 O\n0.470999 0.909733 0.320076 O\n0.663120 0.526712 0.680088 O\n0.676659 0.657131 0.030960 O\n0.657131 0.676659 0.530960 O\n0.818965 0.514624 0.174910 O\n0.619102 0.908398 0.825218 O\n0.671833 0.815558 0.169674 O\n0.911288 0.344718 0.326323 O\n0.011870 0.195884 0.758459 O\n0.005902 0.196216 0.583099 O\n0.977279 0.243070 0.930619 O\n0.909733 0.470999 0.820076 O\n0.815558 0.671833 0.669674 O\n0.083440 0.263393 0.165264 O\n0.908398 0.619102 0.325218 O\n0.739015 0.915735 0.322509 O\n0.195884 0.011870 0.258459 O\n0.243070 0.977279 0.430619 O\n0.802808 0.998871 0.589287 O\n0.263393 0.083440 0.665264 O\n0.076394 0.380431 0.671135 O\n0.915735 0.739015 0.822509 O\n0.182821 0.337339 0.318666 O\n0.076970 0.543082 0.175215 O\n0.998871 0.802808 0.089287 O\n0.965963 0.786916 0.434673 O\n0.017051 0.788624 0.263561 O\n0.085200 0.655849 0.659122 O\n0.337339 0.182821 0.818666 O\n0.380431 0.076394 0.171135 O\n0.183843 0.476579 0.813642 O\n0.325885 0.336838 0.962544 O\n0.336838 0.325885 0.462544 O\n0.336213 0.477588 0.316895 O\n0.543082 0.076970 0.675215 O\n0.476579 0.183843 0.313642 O\n0.263010 0.653128 0.168033 O\n0.194327 0.793383 0.754044 O\n0.213832 0.796604 0.925907 O\n0.381244 0.540468 0.672524 O\n0.477588 0.336213 0.816895 O\n0.540468 0.381244 0.172524 O\n0.655849 0.085200 0.159122 O\n0.786916 0.965963 0.934673 O\n0.788624 0.017051 0.763561 O\n0.653128 0.263010 0.668033 O\n0.796604 0.213832 0.425907 O\n0.793383 0.194327 0.254044 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.441730369663694,
"density_atomic": 0.07141141509878267,
"volume": 1204.2892565710551,
"volume_molar": 8.433022580030986,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.60700662,
"energy_per_atom": -7.6465931002325584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.56100662,
"band_gap": 1.2238,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.374000Z",
"spacegroup": 9
},
{
"id": "mp-1197444",
"created_at": "2022-09-04T14:39:05.855511Z",
"structure_string": "Li8 Si12 H120 C40 N16\n1.0\n9.854509 7.882931 -2.056875\n9.854509 -7.882931 -2.056875\n-0.027059 -0.000000 -14.466171\nLi Si H C N\n8 12 120 40 16\ndirect\n0.157753 0.836826 0.666627 Li\n0.163174 0.842247 0.833373 Li\n0.842247 0.163174 0.333373 Li\n0.836826 0.157753 0.166627 Li\n0.347539 0.761319 0.649858 Li\n0.238681 0.652461 0.850142 Li\n0.652461 0.238681 0.350142 Li\n0.761319 0.347539 0.149858 Li\n0.151873 0.637088 0.700705 Si\n0.362912 0.848127 0.799295 Si\n0.848127 0.362912 0.299295 Si\n0.637088 0.151873 0.200705 Si\n0.966495 0.775479 0.831314 Si\n0.224521 0.033505 0.668686 Si\n0.033505 0.224521 0.168686 Si\n0.775479 0.966495 0.331314 Si\n0.267231 0.680599 0.496495 Si\n0.319401 0.732769 0.003505 Si\n0.732769 0.319401 0.503505 Si\n0.680599 0.267231 0.996495 Si\n0.112630 0.509021 0.882236 H\n0.490979 0.887370 0.617764 H\n0.887370 0.490979 0.117764 H\n0.509021 0.112630 0.382236 H\n0.171771 0.390773 0.826409 H\n0.609227 0.828229 0.673591 H\n0.828229 0.609227 0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 H\n0.007148 0.919183 0.915306 H\n0.080817 0.992852 0.584694 H\n0.992852 0.080817 0.084694 H\n0.919183 0.007148 0.415306 H\n0.891639 0.872109 0.970077 H\n0.127891 0.108361 0.529923 H\n0.108361 0.127891 0.029923 H\n0.872109 0.891639 0.470077 H\n0.911227 0.955013 0.730187 H\n0.044987 0.088773 0.769813 H\n0.088773 0.044987 0.269813 H\n0.955013 0.911227 0.230187 H\n0.850335 0.856343 0.699134 H\n0.143657 0.149665 0.800866 H\n0.149665 0.143657 0.300866 H\n0.856343 0.850335 0.199134 H\n0.798900 0.916840 0.804011 H\n0.083160 0.201100 0.695989 H\n0.201100 0.083160 0.195989 H\n0.916840 0.798900 0.304011 H\n0.138646 0.844258 0.423826 H\n0.155742 0.861354 0.076174 H\n0.861354 0.155742 0.576174 H\n0.844258 0.138646 0.923826 H\n0.198069 0.750060 0.342126 H\n0.249940 0.801931 0.157874 H\n0.801931 0.249940 0.657874 H\n0.750060 0.198069 0.842126 H\n0.089470 0.724280 0.429211 H\n0.275720 0.910530 0.070789 H\n0.910530 0.275720 0.570789 H\n0.724280 0.089470 0.929211 H\n0.364743 0.482230 0.505984 H\n0.517770 0.635257 0.994016 H\n0.635257 0.517770 0.494016 H\n0.482230 0.364743 0.005984 H\n0.229704 0.500441 0.479860 H\n0.499559 0.770296 0.020140 H\n0.770296 0.499559 0.520140 H\n0.500441 0.229704 0.979860 H\n0.331698 0.537620 0.390717 H\n0.462380 0.668302 0.109283 H\n0.668302 0.462380 0.609283 H\n0.537620 0.331698 0.890717 H\n0.463265 0.694241 0.487188 H\n0.305759 0.536735 0.012812 H\n0.536735 0.305759 0.512812 H\n0.694241 0.463265 0.987188 H\n0.416774 0.723442 0.375026 H\n0.276558 0.583226 0.124974 H\n0.583226 0.276558 0.624974 H\n0.723442 0.416774 0.875026 H\n0.378582 0.823652 0.452804 H\n0.176348 0.621418 0.047196 H\n0.621418 0.176348 0.547196 H\n0.823652 0.378582 0.952804 H\n0.133135 0.412148 0.694014 H\n0.587852 0.866865 0.805986 H\n0.866865 0.587852 0.305986 H\n0.412148 0.133135 0.194014 H\n0.989520 0.439062 0.697137 H\n0.560938 0.010480 0.802863 H\n0.010480 0.560938 0.302863 H\n0.439062 0.989520 0.197137 H\n0.074064 0.447159 0.587078 H\n0.552840 0.925936 0.912922 H\n0.925936 0.552840 0.412922 H\n0.447159 0.074064 0.087078 H\n0.955583 0.730939 0.624084 H\n0.269061 0.044417 0.875916 H\n0.044417 0.269061 0.375916 H\n0.730939 0.955583 0.124084 H\n0.973166 0.633133 0.544743 H\n0.366867 0.026834 0.955257 H\n0.026834 0.366867 0.455257 H\n0.633133 0.973166 0.044743 H\n0.887730 0.621178 0.654076 H\n0.378822 0.112270 0.845924 H\n0.112270 0.378822 0.345924 H\n0.621178 0.887730 0.154076 H\n0.189119 0.462989 0.848608 C\n0.537011 0.810881 0.651392 C\n0.810881 0.537011 0.151392 C\n0.462989 0.189119 0.348608 C\n0.337994 0.464700 0.725565 C\n0.535300 0.662006 0.774435 C\n0.662006 0.535300 0.274435 C\n0.464700 0.337994 0.225565 C\n0.885459 0.669032 0.880591 C\n0.330968 0.114541 0.619409 C\n0.114541 0.330968 0.119409 C\n0.669032 0.885459 0.380591 C\n0.974874 0.844765 0.935702 C\n0.155235 0.025126 0.564298 C\n0.025126 0.155235 0.064298 C\n0.844765 0.974874 0.435702 C\n0.874063 0.885303 0.758634 C\n0.114697 0.125937 0.741366 C\n0.125937 0.114697 0.241366 C\n0.885303 0.874063 0.258634 C\n0.163169 0.757164 0.416189 C\n0.242836 0.836831 0.083811 C\n0.836831 0.242836 0.583811 C\n0.757164 0.163169 0.916189 C\n0.301530 0.536334 0.466587 C\n0.463666 0.698470 0.033413 C\n0.698470 0.463666 0.533413 C\n0.536334 0.301530 0.966587 C\n0.393115 0.735728 0.449761 C\n0.264272 0.606885 0.050239 C\n0.606885 0.264272 0.550239 C\n0.735728 0.393115 0.949761 C\n0.064479 0.464640 0.661161 C\n0.535360 0.935521 0.838839 C\n0.935521 0.535360 0.338839 C\n0.464640 0.064479 0.161161 C\n0.964530 0.644219 0.620264 C\n0.355781 0.035470 0.879736 C\n0.035470 0.355781 0.379736 C\n0.644219 0.964530 0.120264 C\n0.237639 0.530599 0.769418 N\n0.469401 0.762361 0.730582 N\n0.762361 0.469401 0.230582 N\n0.530599 0.237639 0.269418 N\n0.096867 0.733891 0.777241 N\n0.266109 0.903133 0.722759 N\n0.903133 0.266109 0.222759 N\n0.733891 0.096867 0.277241 N\n0.233288 0.698171 0.613410 N\n0.301829 0.766712 0.886590 N\n0.766712 0.301829 0.386590 N\n0.698171 0.233288 0.113410 N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.8995711766370925,
"density_atomic": 0.0871726486639233,
"volume": 2248.4116635670757,
"volume_molar": 6.908291594095251,
"formula_full": "Li8 Si12 H120 C40 N16",
"formula_reduced": "Li2Si3H30(C5N2)2",
"formula_anonymous": "A2B3C4D10E30",
"energy": -1049.40644863,
"energy_per_atom": -5.3541145338265315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.63044863,
"band_gap": 3.0675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0136255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 15
},
{
"id": "mp-14676",
"created_at": "2022-09-04T14:39:25.813565Z",
"structure_string": "Nd2 Ta14 O38\n1.0\n3.145384 -5.447964 0.000000\n3.145384 5.447964 0.000000\n0.000000 0.000000 20.153919\nNd Ta O\n2 14 38\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.025885 0.334653 0.655898 Ta\n0.665347 0.691232 0.655898 Ta\n0.025885 0.334653 0.844102 Ta\n0.665347 0.691232 0.844102 Ta\n0.308768 0.974115 0.844102 Ta\n0.665347 0.974115 0.155898 Ta\n0.308768 0.334653 0.155898 Ta\n0.308768 0.334653 0.344102 Ta\n0.665347 0.974115 0.344102 Ta\n0.025885 0.691232 0.155898 Ta\n0.333333 0.666667 0.500000 Ta\n0.333333 0.666667 0.000000 Ta\n0.025885 0.691232 0.344102 Ta\n0.308768 0.974115 0.655898 Ta\n0.000000 0.000000 0.632049 O\n0.000000 0.000000 0.867951 O\n0.000000 0.000000 0.367951 O\n0.000000 0.000000 0.132049 O\n0.333333 0.666667 0.667144 O\n0.333333 0.666667 0.832856 O\n0.333333 0.666667 0.332856 O\n0.333333 0.666667 0.167144 O\n0.041611 0.291854 0.750000 O\n0.708146 0.749757 0.750000 O\n0.250243 0.958389 0.750000 O\n0.250243 0.291854 0.250000 O\n0.708146 0.958389 0.250000 O\n0.041611 0.749757 0.250000 O\n0.615484 0.902284 0.443221 O\n0.097716 0.384516 0.556779 O\n0.911575 0.333195 0.153271 O\n0.421620 0.088425 0.346729 O\n0.666805 0.578380 0.346729 O\n0.666805 0.578380 0.153271 O\n0.421620 0.088425 0.153271 O\n0.666805 0.088425 0.846729 O\n0.421620 0.333195 0.846729 O\n0.911575 0.578380 0.846729 O\n0.421620 0.333195 0.653271 O\n0.911575 0.578380 0.653271 O\n0.911575 0.333195 0.346729 O\n0.666805 0.088425 0.653271 O\n0.097716 0.384516 0.943221 O\n0.286800 0.902284 0.556779 O\n0.615484 0.713200 0.556779 O\n0.615484 0.713200 0.943221 O\n0.286800 0.902284 0.943221 O\n0.615484 0.902284 0.056779 O\n0.286800 0.384516 0.056779 O\n0.097716 0.713200 0.056779 O\n0.286800 0.384516 0.443221 O\n0.097716 0.713200 0.443221 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 8.24540164087717,
"density_atomic": 0.07818012365434006,
"volume": 690.7126450547928,
"volume_molar": 7.702905135614593,
"formula_full": "Nd2 Ta14 O38",
"formula_reduced": "NdTa7O19",
"formula_anonymous": "AB7C19",
"energy": -548.31235085,
"energy_per_atom": -10.153932423148149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.20635085,
"band_gap": 3.0658000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.864000Z",
"spacegroup": 188
}
]
}