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=12167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12165",
"results": [
{
"id": "mp-1188929",
"created_at": "2022-09-04T14:48:22.171183Z",
"structure_string": "Ti2 Nb6 S12\n1.0\n2.901761 -5.025998 0.000000\n2.901761 5.025998 0.000000\n0.000000 0.000000 12.556707\nTi Nb S\n2 6 12\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.998029 Nb\n0.666667 0.333333 0.001971 Nb\n0.666667 0.333333 0.498029 Nb\n0.333333 0.666667 0.501971 Nb\n0.331972 0.334172 0.373525 S\n0.665828 0.997800 0.373525 S\n0.002200 0.668028 0.373525 S\n0.334172 0.331972 0.626475 S\n0.997800 0.665828 0.626475 S\n0.668028 0.002200 0.626475 S\n0.668028 0.665828 0.873525 S\n0.334172 0.002200 0.873525 S\n0.997800 0.331972 0.873525 S\n0.665828 0.668028 0.126475 S\n0.002200 0.334172 0.126475 S\n0.331972 0.997800 0.126475 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"S"
],
"chemical_system": "Nb-S-Ti",
"density": 4.705835890264973,
"density_atomic": 0.054605990430367395,
"volume": 366.2601821223928,
"volume_molar": 11.028351857621423,
"formula_full": "Ti2 Nb6 S12",
"formula_reduced": "Ti(NbS2)3",
"formula_anonymous": "AB3C6",
"energy": -156.85191523,
"energy_per_atom": -7.8425957615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.81591523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0375963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.586000Z",
"spacegroup": 182
},
{
"id": "mp-555559",
"created_at": "2022-09-04T14:48:18.794829Z",
"structure_string": "Sm12 Nb4 Se12 O16\n1.0\n6.949777 0.000000 0.000000\n0.000000 7.810405 0.000000\n0.000000 0.000000 14.990149\nSm Nb Se O\n12 4 12 16\ndirect\n0.713475 0.506652 0.846603 Sm\n0.283305 0.250000 0.917659 Sm\n0.286525 0.493348 0.153397 Sm\n0.786525 0.493348 0.346603 Sm\n0.213475 0.993348 0.653397 Sm\n0.786525 0.006652 0.346603 Sm\n0.213475 0.506652 0.653397 Sm\n0.713475 0.993348 0.846603 Sm\n0.286525 0.006652 0.153397 Sm\n0.783305 0.250000 0.582341 Sm\n0.716695 0.750000 0.082341 Sm\n0.216695 0.750000 0.417659 Sm\n0.675026 0.250000 0.067751 Nb\n0.324974 0.750000 0.932249 Nb\n0.824974 0.750000 0.567751 Nb\n0.175026 0.250000 0.432249 Nb\n0.997005 0.250000 0.771640 Se\n0.050749 0.750000 0.797502 Se\n0.002995 0.750000 0.228360 Se\n0.449251 0.250000 0.297502 Se\n0.497005 0.250000 0.728360 Se\n0.550749 0.750000 0.702498 Se\n0.500000 0.000000 0.500000 Se\n0.949251 0.250000 0.202498 Se\n0.502995 0.750000 0.271640 Se\n0.000000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.357653 0.750000 0.062058 O\n0.386373 0.526594 0.886117 O\n0.857653 0.750000 0.437942 O\n0.386373 0.973406 0.886117 O\n0.867781 0.250000 0.431836 O\n0.613627 0.473406 0.113883 O\n0.632219 0.750000 0.931836 O\n0.886373 0.973406 0.613883 O\n0.113627 0.026594 0.386117 O\n0.367781 0.250000 0.068164 O\n0.132219 0.750000 0.568164 O\n0.613627 0.026594 0.113883 O\n0.113627 0.473406 0.386117 O\n0.642347 0.250000 0.937942 O\n0.142347 0.250000 0.562058 O\n0.886373 0.526594 0.613883 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sm",
"Nb",
"Se",
"O"
],
"chemical_system": "Nb-O-Se-Sm",
"density": 6.896766301646729,
"density_atomic": 0.054075719051087566,
"volume": 813.6738775203596,
"volume_molar": 11.136496870824102,
"formula_full": "Sm12 Nb4 Se12 O16",
"formula_reduced": "Sm3NbSe3O4",
"formula_anonymous": "AB3C3D4",
"energy": -346.6974903,
"energy_per_atom": -7.879488415909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.0414903,
"band_gap": 1.5425999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:40.801000Z",
"spacegroup": 62
},
{
"id": "mp-557332",
"created_at": "2022-09-04T14:48:24.986250Z",
"structure_string": "V16 P24 O84\n1.0\n7.630840 0.000000 0.000000\n0.000000 9.730226 0.000000\n0.000000 0.000000 21.788630\nV P O\n16 24 84\ndirect\n0.553621 0.760622 0.496360 V\n0.446379 0.239378 0.503640 V\n0.553331 0.220674 0.756452 V\n0.946379 0.760622 0.496360 V\n0.053331 0.720674 0.743548 V\n0.053621 0.260622 0.003640 V\n0.446669 0.779326 0.243548 V\n0.446379 0.260622 0.003640 V\n0.553331 0.279326 0.256452 V\n0.053621 0.239378 0.503640 V\n0.553621 0.739378 0.996360 V\n0.053331 0.779326 0.243548 V\n0.946379 0.739378 0.996360 V\n0.446669 0.720674 0.743548 V\n0.946669 0.279326 0.256452 V\n0.946669 0.220674 0.756452 V\n0.750000 0.467668 0.547773 P\n0.250000 0.446572 0.800666 P\n0.250000 0.532332 0.452227 P\n0.250000 0.971112 0.438738 P\n0.750000 0.498475 0.689182 P\n0.250000 0.501525 0.310818 P\n0.750000 0.001525 0.189182 P\n0.750000 0.553428 0.199334 P\n0.750000 0.946572 0.699334 P\n0.250000 0.667276 0.109345 P\n0.250000 0.342723 0.141753 P\n0.750000 0.167276 0.390655 P\n0.250000 0.998475 0.810818 P\n0.750000 0.842723 0.358247 P\n0.750000 0.332724 0.890655 P\n0.750000 0.471112 0.061262 P\n0.250000 0.053428 0.300666 P\n0.250000 0.157277 0.641753 P\n0.750000 0.032332 0.047773 P\n0.750000 0.657277 0.858247 P\n0.250000 0.528888 0.938738 P\n0.250000 0.967668 0.952227 P\n0.750000 0.028888 0.561262 P\n0.250000 0.832724 0.609345 P\n0.418269 0.607012 0.947040 O\n0.918767 0.197207 0.426013 O\n0.581174 0.922619 0.199607 O\n0.418826 0.422619 0.300393 O\n0.581174 0.577381 0.699607 O\n0.418767 0.697207 0.073987 O\n0.581233 0.197207 0.426013 O\n0.750000 0.047315 0.119607 O\n0.250000 0.267296 0.077811 O\n0.917460 0.398081 0.527298 O\n0.750000 0.605538 0.022759 O\n0.250000 0.589476 0.768851 O\n0.750000 0.356433 0.721803 O\n0.417460 0.898081 0.972702 O\n0.917520 0.690847 0.823071 O\n0.417460 0.601919 0.472702 O\n0.081174 0.077381 0.800393 O\n0.750000 0.452685 0.619607 O\n0.082540 0.898081 0.972702 O\n0.419176 0.374134 0.786210 O\n0.917460 0.101919 0.027298 O\n0.417520 0.309153 0.176929 O\n0.080824 0.125866 0.286210 O\n0.750000 0.410524 0.231149 O\n0.082540 0.601919 0.472702 O\n0.250000 0.547315 0.380393 O\n0.250000 0.750257 0.670870 O\n0.580824 0.625866 0.213790 O\n0.581233 0.302793 0.926013 O\n0.250000 0.028122 0.371096 O\n0.250000 0.471878 0.871096 O\n0.419176 0.125866 0.286210 O\n0.750000 0.006290 0.372544 O\n0.250000 0.952685 0.880393 O\n0.750000 0.876889 0.031349 O\n0.750000 0.528122 0.128904 O\n0.582480 0.690847 0.823071 O\n0.918269 0.392988 0.052960 O\n0.750000 0.623111 0.531349 O\n0.750000 0.732704 0.922189 O\n0.750000 0.971878 0.628904 O\n0.918826 0.577381 0.699607 O\n0.080824 0.374134 0.786210 O\n0.081174 0.422619 0.300393 O\n0.918767 0.302793 0.926013 O\n0.918269 0.107012 0.552960 O\n0.582540 0.398081 0.527298 O\n0.250000 0.993710 0.627456 O\n0.418826 0.077381 0.800393 O\n0.418269 0.892988 0.447040 O\n0.750000 0.249743 0.329130 O\n0.250000 0.856433 0.778197 O\n0.580824 0.874134 0.713790 O\n0.250000 0.506290 0.127456 O\n0.250000 0.643567 0.278197 O\n0.250000 0.123111 0.968651 O\n0.919176 0.874134 0.713790 O\n0.750000 0.250257 0.829130 O\n0.582480 0.809153 0.323071 O\n0.250000 0.105538 0.477241 O\n0.750000 0.143567 0.221803 O\n0.081233 0.802793 0.573987 O\n0.081731 0.892988 0.447040 O\n0.082480 0.190847 0.676929 O\n0.082480 0.309153 0.176929 O\n0.250000 0.749743 0.170870 O\n0.081731 0.607012 0.947040 O\n0.582540 0.101919 0.027298 O\n0.250000 0.910524 0.268851 O\n0.750000 0.493710 0.872544 O\n0.581731 0.107012 0.552960 O\n0.750000 0.089476 0.731149 O\n0.250000 0.394462 0.977241 O\n0.919176 0.625866 0.213790 O\n0.250000 0.232704 0.577811 O\n0.581731 0.392988 0.052960 O\n0.917520 0.809153 0.323071 O\n0.750000 0.894462 0.522759 O\n0.750000 0.767296 0.422189 O\n0.417520 0.190847 0.676929 O\n0.418767 0.802793 0.573987 O\n0.081233 0.697207 0.073987 O\n0.250000 0.376889 0.468651 O\n0.918826 0.922619 0.199607 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.97905658762889,
"density_atomic": 0.07664723383774426,
"volume": 1617.801371181869,
"volume_molar": 7.856957724982438,
"formula_full": "V16 P24 O84",
"formula_reduced": "V4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -1008.50655588,
"energy_per_atom": -8.133117386129031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.59855588,
"band_gap": 1.7479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2558913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.686000Z",
"spacegroup": 62
},
{
"id": "mp-20730",
"created_at": "2022-09-04T14:48:25.309701Z",
"structure_string": "Hf1 Co2 Sn1\n1.0\n0.000000 3.126353 3.126353\n3.126353 0.000000 3.126353\n3.126353 3.126353 0.000000\nHf Co Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Co",
"Sn"
],
"chemical_system": "Co-Hf-Sn",
"density": 11.277754339615251,
"density_atomic": 0.0654509502572196,
"volume": 61.114467922622374,
"volume_molar": 9.200998207563417,
"formula_full": "Hf1 Co2 Sn1",
"formula_reduced": "HfCo2Sn",
"formula_anonymous": "ABC2",
"energy": -29.80885311,
"energy_per_atom": -7.4522132775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.80885311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9964484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:27.691000Z",
"spacegroup": 225
},
{
"id": "mp-624",
"created_at": "2022-09-04T14:48:18.831080Z",
"structure_string": "B12 As2\n1.0\n4.354687 -3.080704 0.000000\n4.354687 3.080704 0.000000\n2.175257 0.000000 4.870554\nB As\n12 2\ndirect\n0.015386 0.015386 0.324736 B\n0.324736 0.015386 0.015386 B\n0.271746 0.822260 0.822260 B\n0.822260 0.822260 0.271746 B\n0.822260 0.271746 0.822260 B\n0.177740 0.728254 0.177740 B\n0.728254 0.177740 0.177740 B\n0.177740 0.177740 0.728254 B\n0.675264 0.984614 0.984614 B\n0.984614 0.984614 0.675264 B\n0.984614 0.675264 0.984614 B\n0.015386 0.324736 0.015386 B\n0.601030 0.601030 0.601030 As\n0.398970 0.398970 0.398970 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"B",
"As"
],
"chemical_system": "As-B",
"density": 3.5524867434252454,
"density_atomic": 0.10713040825533737,
"volume": 130.68185054081042,
"volume_molar": 5.621317848100303,
"formula_full": "B12 As2",
"formula_reduced": "B6As",
"formula_anonymous": "AB6",
"energy": -91.85533589,
"energy_per_atom": -6.561095420714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.85533589,
"band_gap": 2.6454000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:03.647000Z",
"spacegroup": 166
},
{
"id": "mp-1103788",
"created_at": "2022-09-04T14:48:25.015568Z",
"structure_string": "Sr2 Ni4 P8\n1.0\n0.000000 4.779450 9.479878\n2.597067 0.000000 9.479878\n2.597067 4.779450 0.000000\nSr Ni P\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Sr\n0.619619 0.619619 0.380381 Ni\n0.380381 0.380381 0.619619 Ni\n0.630381 0.630381 0.869619 Ni\n0.869619 0.869619 0.630381 Ni\n0.810472 0.302517 0.575460 P\n0.311551 0.575460 0.302517 P\n0.575460 0.311551 0.810472 P\n0.302517 0.810472 0.311551 P\n0.439528 0.947483 0.674540 P\n0.938449 0.674540 0.947483 P\n0.674540 0.938449 0.439528 P\n0.947483 0.439528 0.938449 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Sr",
"density": 4.641427663548358,
"density_atomic": 0.059488663951909035,
"volume": 235.33895485226694,
"volume_molar": 10.123173660225975,
"formula_full": "Sr2 Ni4 P8",
"formula_reduced": "Sr(NiP2)2",
"formula_anonymous": "AB2C4",
"energy": -78.79442234,
"energy_per_atom": -5.628173024285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.79442234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.512000Z",
"spacegroup": 70
},
{
"id": "mp-19397",
"created_at": "2022-09-04T14:48:22.190827Z",
"structure_string": "Ba4 Na2 Ni6 O12\n1.0\n0.000000 5.703082 7.376585\n4.117203 0.000000 7.376585\n4.117203 5.703082 0.000000\nBa Na Ni O\n4 2 6 12\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.765061 0.234939 0.765061 Ba\n0.234939 0.765061 0.234939 Ba\n0.335955 0.335955 0.664045 Na\n0.664045 0.664045 0.335955 Na\n0.287810 0.002217 0.712190 Ni\n0.997783 0.712190 0.002217 Ni\n0.002217 0.287810 0.997783 Ni\n0.712190 0.997783 0.287810 Ni\n0.700582 0.299418 0.299418 Ni\n0.299418 0.700582 0.700582 Ni\n0.701308 0.487471 0.077986 O\n0.733235 0.077986 0.487471 O\n0.077986 0.733235 0.701308 O\n0.487471 0.701308 0.733235 O\n0.298692 0.512529 0.922014 O\n0.266765 0.922014 0.512529 O\n0.304887 0.081507 0.918493 O\n0.512529 0.298692 0.266765 O\n0.081507 0.304887 0.695113 O\n0.918493 0.695113 0.304887 O\n0.695113 0.918493 0.081507 O\n0.922014 0.266765 0.298692 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ni",
"O"
],
"chemical_system": "Ba-Na-Ni-O",
"density": 5.461898143293375,
"density_atomic": 0.06928097618548726,
"volume": 346.41544218061176,
"volume_molar": 8.69234397603869,
"formula_full": "Ba4 Na2 Ni6 O12",
"formula_reduced": "Ba2Na(NiO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -145.0530124,
"energy_per_atom": -6.043875516666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.5630124,
"band_gap": 0.3005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.615000Z",
"spacegroup": 69
},
{
"id": "mp-17436",
"created_at": "2022-09-04T14:48:18.811016Z",
"structure_string": "Tl4 Fe4 C12 N4 O16\n1.0\n9.137060 0.000000 0.000000\n0.000000 9.137060 0.000000\n0.000000 0.000000 9.137060\nTl Fe C N O\n4 4 12 4 16\ndirect\n0.940226 0.559774 0.440226 Tl\n0.559774 0.440226 0.940226 Tl\n0.440226 0.940226 0.559774 Tl\n0.059774 0.059774 0.059774 Tl\n0.440728 0.059272 0.940728 Fe\n0.059272 0.940728 0.440728 Fe\n0.940728 0.440728 0.059272 Fe\n0.559272 0.559272 0.559272 Fe\n0.062205 0.911870 0.632200 C\n0.911870 0.632200 0.062205 C\n0.411870 0.867800 0.937795 C\n0.088130 0.132200 0.437795 C\n0.867800 0.937795 0.411870 C\n0.437795 0.088130 0.132200 C\n0.937795 0.411870 0.867800 C\n0.588130 0.367800 0.562205 C\n0.132200 0.437795 0.088130 C\n0.562205 0.588130 0.367800 C\n0.367800 0.562205 0.588130 C\n0.632200 0.062205 0.911870 C\n0.336220 0.163780 0.836220 N\n0.163780 0.836220 0.336220 N\n0.836220 0.336220 0.163780 N\n0.663780 0.663780 0.663780 N\n0.260239 0.239761 0.760239 O\n0.239761 0.760239 0.260239 O\n0.760239 0.260239 0.239761 O\n0.739761 0.739761 0.739761 O\n0.893496 0.758859 0.066638 O\n0.066638 0.893496 0.758859 O\n0.758859 0.066638 0.893496 O\n0.933362 0.393496 0.741141 O\n0.433362 0.106504 0.258859 O\n0.741141 0.933362 0.393496 O\n0.106504 0.258859 0.433362 O\n0.393496 0.741141 0.933362 O\n0.606504 0.241141 0.566638 O\n0.566638 0.606504 0.241141 O\n0.241141 0.566638 0.606504 O\n0.258859 0.433362 0.106504 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Tl",
"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-Tl",
"density": 3.2588811751565987,
"density_atomic": 0.05243732888431472,
"volume": 762.8153617100999,
"volume_molar": 11.48445370527134,
"formula_full": "Tl4 Fe4 C12 N4 O16",
"formula_reduced": "TlFeC3NO4",
"formula_anonymous": "ABCD3E4",
"energy": -287.27359962,
"energy_per_atom": -7.1818399905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.81359962,
"band_gap": 2.3987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.008000Z",
"spacegroup": 198
},
{
"id": "mp-1195418",
"created_at": "2022-09-04T14:48:22.191140Z",
"structure_string": "Si2 H46 C22 N6 O16\n1.0\n10.167169 0.058607 -3.589433\n-5.848336 8.528691 -0.927726\n-0.177287 -0.107415 11.762053\nSi H C N O\n2 46 22 6 16\ndirect\n0.185844 0.842472 0.542042 Si\n0.814156 0.157528 0.457958 Si\n0.957506 0.732334 0.595572 H\n0.042494 0.267666 0.404428 H\n0.109668 0.929212 0.695654 H\n0.890332 0.070788 0.304346 H\n0.978180 0.889043 0.535612 H\n0.021820 0.110957 0.464388 H\n0.401555 0.871127 0.023377 H\n0.598445 0.128873 0.976623 H\n0.410143 0.405250 0.388114 H\n0.589857 0.594750 0.611886 H\n0.148811 0.516992 0.081983 H\n0.851189 0.483008 0.918017 H\n0.294456 0.609718 0.245414 H\n0.705544 0.390282 0.754586 H\n0.271218 0.203341 0.302185 H\n0.728782 0.796659 0.697815 H\n0.245412 0.671904 0.929234 H\n0.754588 0.328096 0.070766 H\n0.054157 0.821858 0.311173 H\n0.945843 0.178142 0.688827 H\n0.367022 0.749654 0.623598 H\n0.632978 0.250346 0.376402 H\n0.162456 0.591755 0.540086 H\n0.837544 0.408245 0.459914 H\n0.953485 0.637406 0.334917 H\n0.046515 0.362594 0.665083 H\n0.398454 0.126521 0.667655 H\n0.601546 0.873479 0.332345 H\n0.473201 0.044460 0.595161 H\n0.526799 0.955540 0.404839 H\n0.224496 0.073040 0.050895 H\n0.775504 0.926960 0.949105 H\n0.113851 0.229832 0.055092 H\n0.886149 0.770168 0.944908 H\n0.162132 0.916250 0.117850 H\n0.837868 0.083750 0.882150 H\n0.374840 0.528209 0.849966 H\n0.625160 0.471791 0.150034 H\n0.590274 0.723972 0.054635 H\n0.409726 0.276028 0.945365 H\n0.409242 0.399245 0.774271 H\n0.590758 0.600755 0.225729 H\n0.978334 0.176938 0.125020 H\n0.021666 0.823062 0.874980 H\n0.770237 0.726959 0.117190 H\n0.229763 0.273041 0.882810 H\n0.094076 0.614720 0.197677 C\n0.905924 0.385280 0.802323 C\n0.334909 0.818670 0.831532 C\n0.665091 0.181330 0.168468 C\n0.017151 0.131232 0.066870 C\n0.982849 0.868768 0.933129 C\n0.410433 0.259463 0.494355 C\n0.589567 0.740537 0.505645 C\n0.245787 0.710523 0.609462 C\n0.754213 0.289477 0.390538 C\n0.430375 0.461843 0.866516 C\n0.569625 0.538157 0.133484 C\n0.123280 0.980387 0.062683 C\n0.876720 0.019613 0.937317 C\n0.072324 0.743801 0.361758 C\n0.927676 0.256199 0.638242 C\n0.045187 0.849241 0.597476 C\n0.954813 0.150759 0.402524 C\n0.638916 0.651153 0.064540 C\n0.361084 0.348847 0.935460 C\n0.367359 0.046070 0.579893 C\n0.632641 0.953930 0.420107 C\n0.188788 0.579554 0.173412 N\n0.811212 0.420446 0.826588 N\n0.366679 0.291496 0.384385 N\n0.633321 0.708504 0.615615 N\n0.320531 0.785177 0.936155 N\n0.679469 0.214823 0.063845 N\n0.165335 0.701757 0.323449 O\n0.834665 0.298243 0.676551 O\n0.328223 0.101299 0.472018 O\n0.671777 0.898701 0.527982 O\n0.232278 0.688353 0.725934 O\n0.767722 0.311647 0.274066 O\n0.511667 0.358423 0.601927 O\n0.488333 0.641577 0.398073 O\n0.959825 0.576021 0.118871 O\n0.040175 0.423979 0.881129 O\n0.078342 0.051549 0.136927 O\n0.921658 0.948451 0.863073 O\n0.426966 0.949639 0.827230 O\n0.573034 0.050361 0.172770 O\n0.601009 0.568686 0.940048 O\n0.398991 0.431314 0.059952 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Si",
"density": 1.1560266178394318,
"density_atomic": 0.09061678434910293,
"volume": 1015.2644530572636,
"volume_molar": 6.645723309712233,
"formula_full": "Si2 H46 C22 N6 O16",
"formula_reduced": "SiH23C11N3O8",
"formula_anonymous": "AB3C8D11E23",
"energy": -553.5471372000001,
"energy_per_atom": -6.016816708695653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.3891372,
"band_gap": 4.38,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.768000Z",
"spacegroup": 2
},
{
"id": "mp-1195207",
"created_at": "2022-09-04T14:48:26.714628Z",
"structure_string": "Ba8 Y8 Fe8 O32\n1.0\n5.759359 0.000000 0.000000\n0.000000 10.383141 0.000000\n0.000000 0.000000 13.356183\nBa Y Fe O\n8 8 8 32\ndirect\n0.250000 0.826341 0.712528 Ba\n0.250000 0.673659 0.212528 Ba\n0.750000 0.173659 0.287472 Ba\n0.750000 0.326341 0.787472 Ba\n0.250000 0.102957 0.915811 Ba\n0.250000 0.397043 0.415811 Ba\n0.750000 0.897043 0.084189 Ba\n0.750000 0.602957 0.584189 Ba\n0.250000 0.485466 0.915352 Y\n0.250000 0.014534 0.415352 Y\n0.750000 0.514534 0.084648 Y\n0.750000 0.985466 0.584648 Y\n0.250000 0.190381 0.643263 Y\n0.250000 0.309619 0.143263 Y\n0.750000 0.809619 0.356737 Y\n0.750000 0.690381 0.856737 Y\n0.250000 0.783201 0.969126 Fe\n0.250000 0.716799 0.469126 Fe\n0.750000 0.216799 0.030874 Fe\n0.750000 0.283201 0.530874 Fe\n0.250000 0.476890 0.692493 Fe\n0.250000 0.023110 0.192493 Fe\n0.750000 0.523110 0.307507 Fe\n0.750000 0.976890 0.807507 Fe\n0.250000 0.881466 0.088319 O\n0.250000 0.618534 0.588319 O\n0.750000 0.118534 0.911681 O\n0.750000 0.381466 0.411681 O\n0.250000 0.318955 0.790366 O\n0.250000 0.181045 0.290366 O\n0.750000 0.681045 0.209634 O\n0.750000 0.818955 0.709634 O\n0.509665 0.139639 0.507036 O\n0.990335 0.360361 0.007036 O\n0.009665 0.860361 0.492964 O\n0.490335 0.639639 0.992964 O\n0.490335 0.860361 0.492964 O\n0.009665 0.639639 0.992964 O\n0.990335 0.139639 0.507036 O\n0.509665 0.360361 0.007036 O\n0.510002 0.058017 0.717206 O\n0.989998 0.441983 0.217206 O\n0.010002 0.941983 0.282794 O\n0.489998 0.558017 0.782794 O\n0.489998 0.941983 0.282794 O\n0.010002 0.558017 0.782794 O\n0.989998 0.058017 0.717206 O\n0.510002 0.441983 0.217206 O\n0.999118 0.367807 0.611135 O\n0.500882 0.132193 0.111135 O\n0.499118 0.632193 0.388865 O\n0.000882 0.867807 0.888865 O\n0.000882 0.632193 0.388865 O\n0.499118 0.867807 0.888865 O\n0.500882 0.367807 0.611135 O\n0.999118 0.132193 0.111135 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Y",
"density": 5.756050742153955,
"density_atomic": 0.07011368030310398,
"volume": 798.7029030270551,
"volume_molar": 8.589109477588494,
"formula_full": "Ba8 Y8 Fe8 O32",
"formula_reduced": "BaYFeO4",
"formula_anonymous": "ABCD4",
"energy": -456.49071655,
"energy_per_atom": -8.151619938392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.45871655,
"band_gap": 1.7746,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0191037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.762000Z",
"spacegroup": 62
},
{
"id": "mp-1193223",
"created_at": "2022-09-04T14:48:22.196328Z",
"structure_string": "Ba4 Tb8 S16\n1.0\n4.084064 0.000000 0.000000\n0.000000 12.360346 0.000000\n0.000000 0.000000 14.634571\nBa Tb S\n4 8 16\ndirect\n0.250000 0.756784 0.338625 Ba\n0.250000 0.256784 0.161375 Ba\n0.750000 0.243216 0.661375 Ba\n0.750000 0.743216 0.838625 Ba\n0.250000 0.432356 0.390758 Tb\n0.250000 0.932356 0.109242 Tb\n0.750000 0.567644 0.609242 Tb\n0.750000 0.067644 0.890758 Tb\n0.250000 0.420624 0.898483 Tb\n0.250000 0.920624 0.601517 Tb\n0.750000 0.579376 0.101517 Tb\n0.750000 0.079376 0.398483 Tb\n0.250000 0.206695 0.834916 S\n0.250000 0.706695 0.665084 S\n0.750000 0.793305 0.165084 S\n0.750000 0.293305 0.334916 S\n0.250000 0.124484 0.523476 S\n0.250000 0.624484 0.976524 S\n0.750000 0.875516 0.476524 S\n0.750000 0.375516 0.023476 S\n0.250000 0.023272 0.283287 S\n0.250000 0.523272 0.216713 S\n0.750000 0.976728 0.716713 S\n0.750000 0.476728 0.783287 S\n0.250000 0.419734 0.576882 S\n0.250000 0.919734 0.923118 S\n0.750000 0.580266 0.423118 S\n0.750000 0.080266 0.076882 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Tb",
"S"
],
"chemical_system": "Ba-S-Tb",
"density": 5.245663333514145,
"density_atomic": 0.03790136648597942,
"volume": 738.7596436755872,
"volume_molar": 15.888980578649393,
"formula_full": "Ba4 Tb8 S16",
"formula_reduced": "Ba(TbS2)2",
"formula_anonymous": "AB2C4",
"energy": -178.76274285,
"energy_per_atom": -6.384383673214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.71474285,
"band_gap": 1.7572000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.064000Z",
"spacegroup": 62
},
{
"id": "mp-2509",
"created_at": "2022-09-04T14:48:18.822509Z",
"structure_string": "Th1 Rh3\n1.0\n4.137493 0.000000 0.000000\n0.000000 4.137493 0.000000\n0.000000 0.000000 4.137493\nTh Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"Rh"
],
"chemical_system": "Rh-Th",
"density": 12.677612460499219,
"density_atomic": 0.056473951335141714,
"volume": 70.82911511295197,
"volume_molar": 10.663572527911,
"formula_full": "Th1 Rh3",
"formula_reduced": "ThRh3",
"formula_anonymous": "AB3",
"energy": -32.37751324,
"energy_per_atom": -8.09437831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.37751324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.816000Z",
"spacegroup": 221
}
]
}