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=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12152",
"results": [
{
"id": "mp-1106353",
"created_at": "2022-09-04T14:45:07.335735Z",
"structure_string": "Er4 Ge6 Rh7\n1.0\n-4.188529 4.188529 4.188529\n4.188529 -4.188529 4.188529\n4.188529 4.188529 -4.188529\nEr Ge Rh\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.681431 0.681431 0.000000 Ge\n0.318569 0.000000 0.318569 Ge\n0.000000 0.318569 0.318569 Ge\n0.318569 0.318569 0.000000 Ge\n0.681431 0.000000 0.681431 Ge\n0.000000 0.681431 0.681431 Ge\n0.750000 0.250000 0.500000 Rh\n0.750000 0.500000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.250000 0.500000 0.750000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.750000 0.250000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Rh"
],
"chemical_system": "Er-Ge-Rh",
"density": 10.311419040814474,
"density_atomic": 0.05783681247601314,
"volume": 293.9304445079934,
"volume_molar": 10.412297120450031,
"formula_full": "Er4 Ge6 Rh7",
"formula_reduced": "Er4Ge6Rh7",
"formula_anonymous": "A4B6C7",
"energy": -113.78145368,
"energy_per_atom": -6.693026687058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.78145368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.688000Z",
"spacegroup": 229
},
{
"id": "mp-1104155",
"created_at": "2022-09-04T14:45:11.516798Z",
"structure_string": "Y3 Ga8 Ag3\n1.0\n4.348866 0.000000 0.000000\n2.174433 -6.489204 4.807159\n2.174433 -6.489204 -4.807159\nY Ga Ag\n3 8 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.299794 0.700206 0.700206 Y\n0.700206 0.299794 0.299794 Y\n0.341231 0.289677 0.027861 Ga\n0.658769 0.710323 0.972139 Ga\n0.341231 0.027861 0.289677 Ga\n0.658769 0.972139 0.710323 Ga\n0.142354 0.577329 0.137964 Ga\n0.857646 0.422671 0.862036 Ga\n0.142354 0.137964 0.577329 Ga\n0.857646 0.862036 0.422671 Ga\n0.500000 0.309156 0.690844 Ag\n0.500000 0.690844 0.309156 Ag\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Y",
"density": 7.026599570850552,
"density_atomic": 0.05159909680147359,
"volume": 271.3225786463801,
"volume_molar": 11.671019714104796,
"formula_full": "Y3 Ga8 Ag3",
"formula_reduced": "Y3Ga8Ag3",
"formula_anonymous": "A3B3C8",
"energy": -58.64813276999999,
"energy_per_atom": -4.189152340714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.64813276999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.177000Z",
"spacegroup": 71
},
{
"id": "mp-640883",
"created_at": "2022-09-04T14:45:07.357844Z",
"structure_string": "V8 Bi8 Pb16 O48\n1.0\n5.824733 0.000000 0.000000\n0.000000 7.909258 0.000000\n0.000000 5.438418 29.866901\nV Bi Pb O\n8 8 16 48\ndirect\n0.279113 0.309597 0.192844 V\n0.220887 0.309597 0.692844 V\n0.268215 0.372270 0.951655 V\n0.731785 0.627730 0.048345 V\n0.720887 0.690403 0.807156 V\n0.768215 0.627730 0.548345 V\n0.779113 0.690403 0.307156 V\n0.231785 0.372270 0.451655 V\n0.753517 0.068079 0.649417 Bi\n0.755334 0.139916 0.891308 Bi\n0.246483 0.931921 0.350583 Bi\n0.744666 0.139916 0.391308 Bi\n0.255334 0.860084 0.608692 Bi\n0.244666 0.860084 0.108692 Bi\n0.253517 0.931921 0.850583 Bi\n0.746483 0.068079 0.149417 Bi\n0.784438 0.583201 0.175763 Pb\n0.279530 0.338123 0.578904 Pb\n0.715562 0.583201 0.675763 Pb\n0.747531 0.146936 0.026055 Pb\n0.215562 0.416799 0.824237 Pb\n0.721350 0.193205 0.770779 Pb\n0.278650 0.806795 0.229221 Pb\n0.720470 0.661877 0.421096 Pb\n0.779530 0.661877 0.921096 Pb\n0.220470 0.338123 0.078904 Pb\n0.752469 0.146936 0.526055 Pb\n0.284438 0.416799 0.324237 Pb\n0.221350 0.806795 0.729221 Pb\n0.778650 0.193205 0.270779 Pb\n0.252469 0.853064 0.973945 Pb\n0.247531 0.853064 0.473945 Pb\n0.849271 0.749147 0.999266 O\n0.979372 0.910015 0.407476 O\n0.440925 0.670630 0.048387 O\n0.470309 0.855780 0.670599 O\n0.150001 0.107811 0.724592 O\n0.269290 0.460701 0.726258 O\n0.559075 0.329370 0.951613 O\n0.772230 0.405780 0.050168 O\n0.529691 0.144220 0.329401 O\n0.970309 0.144220 0.829401 O\n0.020628 0.089985 0.592524 O\n0.730710 0.539299 0.273742 O\n0.861074 0.684510 0.095838 O\n0.462759 0.300501 0.658309 O\n0.962759 0.699499 0.841691 O\n0.349999 0.107811 0.224592 O\n0.361074 0.315490 0.404162 O\n0.013296 0.183189 0.333953 O\n0.940925 0.329370 0.451613 O\n0.230710 0.460701 0.226258 O\n0.272230 0.594220 0.449832 O\n0.769290 0.539299 0.773742 O\n0.650729 0.749147 0.499266 O\n0.480873 0.922198 0.408957 O\n0.138926 0.315490 0.904162 O\n0.849999 0.892189 0.275408 O\n0.519127 0.077802 0.591043 O\n0.537241 0.699499 0.341691 O\n0.727770 0.405780 0.550168 O\n0.503612 0.372011 0.155143 O\n0.986704 0.816811 0.666047 O\n0.980873 0.077802 0.091043 O\n0.479372 0.089985 0.092524 O\n0.513296 0.816811 0.166047 O\n0.349271 0.250853 0.500734 O\n0.150729 0.250853 0.000734 O\n0.227770 0.594220 0.949832 O\n0.638926 0.684510 0.595838 O\n0.996388 0.372011 0.655143 O\n0.520628 0.910015 0.907476 O\n0.037241 0.300501 0.158309 O\n0.496388 0.627989 0.844857 O\n0.059075 0.670630 0.548387 O\n0.029691 0.855780 0.170599 O\n0.650001 0.892189 0.775408 O\n0.019127 0.922198 0.908957 O\n0.486704 0.183189 0.833953 O\n0.003612 0.627989 0.344857 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"V",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-O-Pb-V",
"density": 7.437164238704811,
"density_atomic": 0.058141744673852705,
"volume": 1375.9477024427392,
"volume_molar": 10.357688428135965,
"formula_full": "V8 Bi8 Pb16 O48",
"formula_reduced": "VBi(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -553.99700053,
"energy_per_atom": -6.9249625066250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.42100053,
"band_gap": 2.5354,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0141976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.694000Z",
"spacegroup": 14
},
{
"id": "mp-28013",
"created_at": "2022-09-04T14:45:09.727620Z",
"structure_string": "Mn1 I2\n1.0\n2.082179 -3.606439 0.000000\n2.082179 3.606439 0.000000\n0.000000 0.000000 7.648706\nMn I\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.215649 I\n0.666667 0.333333 0.784351 I\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mn",
"I"
],
"chemical_system": "I-Mn",
"density": 4.463106048543078,
"density_atomic": 0.026115998697531003,
"volume": 114.8721147808764,
"volume_molar": 23.059201486977145,
"formula_full": "Mn1 I2",
"formula_reduced": "MnI2",
"formula_anonymous": "AB2",
"energy": -14.32918357,
"energy_per_atom": -4.776394523333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.57118357,
"band_gap": 1.1707999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0008468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.350000Z",
"spacegroup": 164
},
{
"id": "mp-1205433",
"created_at": "2022-09-04T14:45:13.972399Z",
"structure_string": "Dy2 In8 Pt8\n1.0\n2.307706 -3.997064 0.000000\n2.307706 3.997064 0.000000\n0.000000 0.000000 20.245452\nDy In Pt\n2 8 8\ndirect\n0.333333 0.666667 0.250000 Dy\n0.666667 0.333333 0.750000 Dy\n0.333333 0.666667 0.958459 In\n0.666667 0.333333 0.041541 In\n0.666667 0.333333 0.458459 In\n0.333333 0.666667 0.541541 In\n0.000000 0.000000 0.357659 In\n0.000000 0.000000 0.642341 In\n0.000000 0.000000 0.857659 In\n0.000000 0.000000 0.142341 In\n0.333333 0.666667 0.405129 Pt\n0.666667 0.333333 0.594871 Pt\n0.666667 0.333333 0.905129 Pt\n0.333333 0.666667 0.094871 Pt\n0.333333 0.666667 0.819202 Pt\n0.666667 0.333333 0.180798 Pt\n0.666667 0.333333 0.319202 Pt\n0.333333 0.666667 0.680798 Pt\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"In",
"Pt"
],
"chemical_system": "Dy-In-Pt",
"density": 12.467561124637166,
"density_atomic": 0.048194052988196276,
"volume": 373.4900653491121,
"volume_molar": 12.4956096999664,
"formula_full": "Dy2 In8 Pt8",
"formula_reduced": "Dy(InPt)4",
"formula_anonymous": "AB4C4",
"energy": -92.31127446,
"energy_per_atom": -5.128404136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.31127446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.984000Z",
"spacegroup": 194
},
{
"id": "mp-556911",
"created_at": "2022-09-04T14:45:09.759360Z",
"structure_string": "Fe2 F4\n1.0\n3.332737 -0.000010 0.000010\n-0.000014 4.794962 0.000037\n0.000014 0.000037 4.794941\nFe F\n2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.699015 0.699015 F\n0.499993 0.800990 0.199010 F\n0.000000 0.300985 0.300985 F\n0.500007 0.199010 0.800990 F\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Fe",
"F"
],
"chemical_system": "F-Fe",
"density": 4.067297799680853,
"density_atomic": 0.0783036073492963,
"volume": 76.62482231802213,
"volume_molar": 7.690757761818646,
"formula_full": "Fe2 F4",
"formula_reduced": "FeF2",
"formula_anonymous": "AB2",
"energy": -40.13889999,
"energy_per_atom": -6.6898166649999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.77889999,
"band_gap": 1.6921,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.870000Z",
"spacegroup": 136
},
{
"id": "mp-1104707",
"created_at": "2022-09-04T14:45:09.886800Z",
"structure_string": "Na2 Ge6 P6\n1.0\n3.666022 0.000000 0.000000\n0.000000 8.433699 0.000000\n0.000000 0.000000 10.409190\nNa Ge P\n2 6 6\ndirect\n0.000000 0.629585 0.502082 Na\n0.000000 0.370415 0.002082 Na\n0.000000 0.292586 0.719003 Ge\n0.000000 0.707414 0.219003 Ge\n0.000000 0.998959 0.646706 Ge\n0.000000 0.001041 0.146706 Ge\n0.500000 0.814548 0.913585 Ge\n0.500000 0.185452 0.413585 Ge\n0.000000 0.765480 0.776697 P\n0.000000 0.234520 0.276697 P\n0.500000 0.931646 0.507305 P\n0.500000 0.068354 0.007305 P\n0.500000 0.371063 0.581053 P\n0.500000 0.628937 0.081053 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Ge",
"P"
],
"chemical_system": "Ge-Na-P",
"density": 3.4448929346861568,
"density_atomic": 0.04350086933016132,
"volume": 321.83264876256396,
"volume_molar": 13.843725085798571,
"formula_full": "Na2 Ge6 P6",
"formula_reduced": "Na(GeP)3",
"formula_anonymous": "AB3C3",
"energy": -65.24085394,
"energy_per_atom": -4.660060995714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.24085394,
"band_gap": 1.0854999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.306000Z",
"spacegroup": 26
},
{
"id": "mp-639714",
"created_at": "2022-09-04T14:45:13.977925Z",
"structure_string": "Tl4 V4 Te4 O20\n1.0\n7.386667 0.000000 0.000000\n0.000000 7.938038 0.000000\n0.000000 0.000000 8.819334\nTl V Te O\n4 4 4 20\ndirect\n0.976478 0.902238 0.107705 Tl\n0.476478 0.902238 0.392295 Tl\n0.523522 0.402238 0.607705 Tl\n0.023522 0.402238 0.892295 Tl\n0.278345 0.785501 0.757768 V\n0.221655 0.285501 0.257768 V\n0.778345 0.785501 0.742232 V\n0.721655 0.285501 0.242232 V\n0.977261 0.097076 0.532568 Te\n0.022739 0.597076 0.467432 Te\n0.522739 0.597076 0.032568 Te\n0.477261 0.097076 0.967432 Te\n0.936315 0.259379 0.174900 O\n0.127602 0.051033 0.364688 O\n0.063685 0.759379 0.825100 O\n0.872398 0.551033 0.635312 O\n0.274705 0.981695 0.681793 O\n0.563685 0.759379 0.674900 O\n0.898771 0.859903 0.550654 O\n0.225295 0.481695 0.181793 O\n0.436315 0.259379 0.325100 O\n0.601229 0.359903 0.050654 O\n0.255341 0.150174 0.077636 O\n0.372398 0.551033 0.864688 O\n0.744659 0.650174 0.922364 O\n0.398771 0.859903 0.949346 O\n0.755341 0.150174 0.422364 O\n0.725295 0.481695 0.318207 O\n0.627602 0.051033 0.135312 O\n0.774705 0.981695 0.818207 O\n0.244659 0.650174 0.577636 O\n0.101229 0.359903 0.449346 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Tl",
"V",
"Te",
"O"
],
"chemical_system": "O-Te-Tl-V",
"density": 5.945922403390666,
"density_atomic": 0.06188031183431895,
"volume": 517.1273229145677,
"volume_molar": 9.731917279479687,
"formula_full": "Tl4 V4 Te4 O20",
"formula_reduced": "TlVTeO5",
"formula_anonymous": "ABCD5",
"energy": -215.65102918,
"energy_per_atom": -6.739094661875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.11102918,
"band_gap": 1.9854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.818000Z",
"spacegroup": 33
},
{
"id": "mp-1102017",
"created_at": "2022-09-04T14:45:09.258559Z",
"structure_string": "Cd4 Br4 O4\n1.0\n7.512552 0.000000 0.000000\n0.000000 5.515130 0.000000\n0.000000 2.768349 6.159925\nCd Br O\n4 4 4\ndirect\n0.871565 0.007032 0.213843 Cd\n0.371565 0.992968 0.286157 Cd\n0.128435 0.992968 0.786157 Cd\n0.628435 0.007032 0.713843 Cd\n0.605909 0.633706 0.188874 Br\n0.105909 0.366294 0.311126 Br\n0.394091 0.366294 0.811126 Br\n0.894091 0.633706 0.688874 Br\n0.638445 0.137994 0.344294 O\n0.138445 0.862006 0.155706 O\n0.361555 0.862006 0.655706 O\n0.861555 0.137994 0.844294 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"Br",
"O"
],
"chemical_system": "Br-Cd-O",
"density": 5.421378280078148,
"density_atomic": 0.04701782948339605,
"volume": 255.22233016387324,
"volume_molar": 12.808206644516988,
"formula_full": "Cd4 Br4 O4",
"formula_reduced": "CdBrO",
"formula_anonymous": "ABC",
"energy": -40.6375176,
"energy_per_atom": -3.3864598000000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.7535176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8141588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.964000Z",
"spacegroup": 14
},
{
"id": "mp-1204949",
"created_at": "2022-09-04T14:45:09.264380Z",
"structure_string": "Ca24 Te20 N8 O84\n1.0\n5.666542 0.000000 0.000000\n0.000000 15.721216 0.000000\n0.000000 0.113214 24.386218\nCa Te N O\n24 20 8 84\ndirect\n0.762782 0.467649 0.045105 Ca\n0.262782 0.532351 0.454895 Ca\n0.237218 0.532351 0.954895 Ca\n0.737218 0.467649 0.545105 Ca\n0.235285 0.083158 0.533878 Ca\n0.735285 0.916842 0.966122 Ca\n0.764715 0.916842 0.466122 Ca\n0.264715 0.083158 0.033878 Ca\n0.762824 0.976460 0.127707 Ca\n0.262824 0.023540 0.372293 Ca\n0.237176 0.023540 0.872293 Ca\n0.737176 0.976460 0.627707 Ca\n0.789597 0.218947 0.095590 Ca\n0.289597 0.781053 0.404410 Ca\n0.210403 0.781053 0.904410 Ca\n0.710403 0.218947 0.595590 Ca\n0.337062 0.369601 0.150056 Ca\n0.837062 0.630399 0.349944 Ca\n0.662938 0.630399 0.849944 Ca\n0.162938 0.369601 0.650056 Ca\n0.825657 0.529413 0.203741 Ca\n0.325657 0.470587 0.296259 Ca\n0.174343 0.470587 0.796259 Ca\n0.674343 0.529413 0.703741 Ca\n0.294934 0.577672 0.111663 Te\n0.794934 0.422328 0.388337 Te\n0.705066 0.422328 0.888337 Te\n0.205066 0.577672 0.611663 Te\n0.311014 0.312260 0.000882 Te\n0.811014 0.687740 0.499118 Te\n0.688986 0.687740 0.999118 Te\n0.188986 0.312260 0.500882 Te\n0.268397 0.864366 0.056312 Te\n0.768397 0.135634 0.443688 Te\n0.731603 0.135634 0.943688 Te\n0.231603 0.864366 0.556312 Te\n0.242084 0.123749 0.172958 Te\n0.742084 0.876251 0.327042 Te\n0.757916 0.876251 0.827042 Te\n0.257916 0.123749 0.672958 Te\n0.353186 0.678674 0.262092 Te\n0.853186 0.321326 0.237908 Te\n0.646814 0.321326 0.737908 Te\n0.146814 0.678674 0.762092 Te\n0.273677 0.920444 0.216157 N\n0.773677 0.079556 0.283843 N\n0.726323 0.079556 0.783843 N\n0.226323 0.920444 0.716157 N\n0.804619 0.749922 0.158994 N\n0.304619 0.250078 0.341006 N\n0.195381 0.250078 0.841006 N\n0.695381 0.749922 0.658994 N\n0.412940 0.559160 0.040391 O\n0.912940 0.440840 0.459609 O\n0.587060 0.440840 0.959609 O\n0.087060 0.559160 0.540391 O\n0.046815 0.497131 0.117363 O\n0.546815 0.502869 0.382637 O\n0.953185 0.502869 0.882637 O\n0.453185 0.497131 0.617363 O\n0.522299 0.504076 0.143297 O\n0.022299 0.495924 0.356703 O\n0.477701 0.495924 0.856703 O\n0.977701 0.504076 0.643297 O\n0.094380 0.404359 0.000439 O\n0.594380 0.595641 0.499561 O\n0.905620 0.595641 0.999561 O\n0.405620 0.404359 0.500439 O\n0.117025 0.229304 0.035465 O\n0.617025 0.770696 0.464535 O\n0.882975 0.770696 0.964535 O\n0.382975 0.229304 0.535465 O\n0.504688 0.341489 0.062942 O\n0.004688 0.658511 0.437058 O\n0.495312 0.658511 0.937058 O\n0.995312 0.341489 0.562942 O\n0.370945 0.838293 0.984929 O\n0.870945 0.161707 0.515071 O\n0.629055 0.161707 0.015071 O\n0.129055 0.838293 0.484929 O\n0.005284 0.935632 0.044107 O\n0.505284 0.064368 0.455893 O\n0.994716 0.064368 0.955893 O\n0.494716 0.935632 0.544107 O\n0.488045 0.955157 0.060663 O\n0.988045 0.044843 0.439337 O\n0.511955 0.044843 0.939337 O\n0.011955 0.955157 0.560663 O\n0.159620 0.239835 0.168058 O\n0.659620 0.760165 0.331942 O\n0.840380 0.760165 0.831942 O\n0.340380 0.239835 0.668058 O\n0.503363 0.116747 0.124882 O\n0.003363 0.883253 0.375118 O\n0.496637 0.883253 0.875118 O\n0.996637 0.116747 0.624882 O\n0.020751 0.090782 0.117478 O\n0.520751 0.909218 0.382522 O\n0.979249 0.909218 0.882522 O\n0.479249 0.090782 0.617478 O\n0.214711 0.681452 0.332450 O\n0.714711 0.318548 0.167550 O\n0.785289 0.318548 0.667550 O\n0.285289 0.681452 0.832450 O\n0.157121 0.589125 0.236706 O\n0.657121 0.410875 0.263294 O\n0.842879 0.410875 0.763294 O\n0.342879 0.589125 0.736706 O\n0.597642 0.597424 0.274451 O\n0.097642 0.402576 0.225549 O\n0.402358 0.402576 0.725549 O\n0.902358 0.597424 0.774451 O\n0.097507 0.938896 0.186418 O\n0.597507 0.061104 0.313582 O\n0.902493 0.061104 0.813582 O\n0.402493 0.938896 0.686418 O\n0.246164 0.899037 0.265599 O\n0.746164 0.100963 0.234401 O\n0.753836 0.100963 0.734401 O\n0.253836 0.899037 0.765599 O\n0.480040 0.924349 0.195903 O\n0.980040 0.075651 0.304097 O\n0.519960 0.075651 0.804097 O\n0.019960 0.924349 0.695903 O\n0.759779 0.807627 0.123475 O\n0.259779 0.192373 0.376525 O\n0.240221 0.192373 0.876525 O\n0.740221 0.807627 0.623475 O\n0.903000 0.767343 0.203515 O\n0.403000 0.232657 0.296485 O\n0.097000 0.232657 0.796485 O\n0.597000 0.767343 0.703515 O\n0.746922 0.672715 0.147944 O\n0.246922 0.327285 0.352056 O\n0.253078 0.327285 0.852056 O\n0.753078 0.672715 0.647944 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Ca",
"Te",
"N",
"O"
],
"chemical_system": "Ca-N-O-Te",
"density": 3.7987952127321254,
"density_atomic": 0.0626022885171325,
"volume": 2172.4445419080903,
"volume_molar": 9.619681488723705,
"formula_full": "Ca24 Te20 N8 O84",
"formula_reduced": "Ca6Te5N2O21",
"formula_anonymous": "A2B5C6D21",
"energy": -890.12391952,
"energy_per_atom": -6.54502882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.41591952,
"band_gap": 2.715,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0635637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.589000Z",
"spacegroup": 14
},
{
"id": "mp-4529",
"created_at": "2022-09-04T14:45:07.368069Z",
"structure_string": "K8 S4 O16\n1.0\n5.867597 0.000000 0.000000\n0.000000 7.596256 0.000000\n0.000000 0.000000 10.258606\nK S O\n8 4 16\ndirect\n0.750000 0.007519 0.702552 K\n0.250000 0.992481 0.297448 K\n0.750000 0.507519 0.797448 K\n0.250000 0.492481 0.202552 K\n0.250000 0.673607 0.586295 K\n0.750000 0.326393 0.413705 K\n0.250000 0.173607 0.913705 K\n0.750000 0.826393 0.086295 K\n0.250000 0.230918 0.580746 S\n0.750000 0.769082 0.419254 S\n0.250000 0.730918 0.919254 S\n0.750000 0.269082 0.080746 S\n0.541569 0.702345 0.350852 O\n0.041569 0.297655 0.649148 O\n0.958431 0.202345 0.149148 O\n0.458431 0.797655 0.850852 O\n0.458431 0.297655 0.649148 O\n0.958431 0.702345 0.350852 O\n0.041569 0.797655 0.850852 O\n0.541569 0.202345 0.149148 O\n0.250000 0.300071 0.443546 O\n0.750000 0.699929 0.556454 O\n0.250000 0.800071 0.056454 O\n0.750000 0.199929 0.943546 O\n0.750000 0.464803 0.080642 O\n0.250000 0.535197 0.919358 O\n0.750000 0.964803 0.419358 O\n0.250000 0.035197 0.580642 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.531375568356023,
"density_atomic": 0.06123642250184297,
"volume": 457.24421604082625,
"volume_molar": 9.834246538191804,
"formula_full": "K8 S4 O16",
"formula_reduced": "K2SO4",
"formula_anonymous": "AB2C4",
"energy": -168.37714968999998,
"energy_per_atom": -6.013469631785713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.38514969,
"band_gap": 5.2168,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.892000Z",
"spacegroup": 62
},
{
"id": "mp-950995",
"created_at": "2022-09-04T14:48:12.607895Z",
"structure_string": "Li12 P2 S10 I2\n1.0\n3.645999 6.313462 0.000000\n-3.645999 6.313462 0.000000\n0.000000 4.135347 11.687905\nLi P S I\n12 2 10 2\ndirect\n0.053414 0.978129 0.634093 Li\n0.978129 0.053414 0.134093 Li\n0.580975 0.448021 0.153248 Li\n0.448021 0.580975 0.653248 Li\n0.669598 0.713701 0.889337 Li\n0.713701 0.669598 0.389337 Li\n0.548550 0.028863 0.558648 Li\n0.028863 0.548550 0.058648 Li\n0.724344 0.292771 0.888595 Li\n0.292771 0.724344 0.388595 Li\n0.225128 0.211681 0.381439 Li\n0.211681 0.225128 0.881439 Li\n0.507387 0.997892 0.120921 P\n0.997892 0.507387 0.620921 P\n0.826154 0.793698 0.681703 S\n0.793698 0.826154 0.181703 S\n0.329656 0.292000 0.174580 S\n0.292000 0.329656 0.674580 S\n0.563314 0.052040 0.944595 S\n0.052040 0.563314 0.444595 S\n0.876297 0.377189 0.998956 S\n0.377189 0.876297 0.498956 S\n0.821584 0.338073 0.679158 S\n0.338073 0.821584 0.179158 S\n0.267616 0.741924 0.867129 I\n0.741924 0.267616 0.367129 I\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"P",
"S",
"I"
],
"chemical_system": "I-Li-P-S",
"density": 2.221001687850509,
"density_atomic": 0.04831951464654558,
"volume": 538.084875027998,
"volume_molar": 12.463164839406202,
"formula_full": "Li12 P2 S10 I2",
"formula_reduced": "Li6PS5I",
"formula_anonymous": "ABC5D6",
"energy": -111.72315870999998,
"energy_per_atom": -4.29704456576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.93515871,
"band_gap": 2.5598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.170000Z",
"spacegroup": 9
}
]
}