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=-energy_per_atom&page=11454",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11452",
"results": [
{
"id": "mp-1521804",
"created_at": "2022-09-04T14:39:30.407881Z",
"structure_string": "Ba1 Ca1 Hf1 Nb1 O6\n1.0\n0.000000 -4.130734 -4.130734\n4.130734 -0.000000 -4.130734\n4.130734 -4.130734 0.000000\nBa Ca Hf Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748227 0.251773 0.251773 O\n0.251773 0.748227 0.748227 O\n0.748227 0.251773 0.748227 O\n0.251773 0.748227 0.251773 O\n0.748227 0.748227 0.251773 O\n0.251773 0.251773 0.748227 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Hf-Nb-O",
"density": 6.417601453283818,
"density_atomic": 0.07093953155721658,
"volume": 140.9651259387646,
"volume_molar": 8.489118306543677,
"formula_full": "Ba1 Ca1 Hf1 Nb1 O6",
"formula_reduced": "BaCaHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.47754759,
"energy_per_atom": -8.747754759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.35554759000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0353277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.784000Z",
"spacegroup": 216
},
{
"id": "mp-1212409",
"created_at": "2022-09-04T14:40:27.381951Z",
"structure_string": "Hf6 As6 Ru6\n1.0\n-3.351646 3.826395 5.756412\n3.351646 -3.826395 5.756412\n3.351646 3.826395 -5.756412\nHf As Ru\n6 6 6\ndirect\n0.467418 0.692018 0.724600 Hf\n0.532582 0.257182 0.224600 Hf\n0.748621 0.831901 0.583280 Hf\n0.251379 0.834660 0.083280 Hf\n0.052171 0.257795 0.705624 Hf\n0.947829 0.653453 0.205624 Hf\n0.276729 0.276919 0.500191 As\n0.723271 0.223462 0.000191 As\n0.328663 0.587444 0.248873 As\n0.671337 0.920210 0.258781 As\n0.161429 0.920210 0.748873 As\n0.838571 0.587444 0.758781 As\n0.500000 0.498542 0.998542 Ru\n0.000000 0.498542 0.498542 Ru\n0.094502 0.252339 0.102072 Ru\n0.905498 0.007570 0.157837 Ru\n0.349733 0.007570 0.602072 Ru\n0.650267 0.252339 0.657837 Ru\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hf",
"As",
"Ru"
],
"chemical_system": "As-Hf-Ru",
"density": 11.960084313724115,
"density_atomic": 0.0609554723829996,
"volume": 295.29752286884377,
"volume_molar": 9.879573604419424,
"formula_full": "Hf6 As6 Ru6",
"formula_reduced": "HfAsRu",
"formula_anonymous": "ABC",
"energy": -157.45976999,
"energy_per_atom": -8.747764999444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.45976999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.940000Z",
"spacegroup": 46
},
{
"id": "mp-1273769",
"created_at": "2022-09-04T14:39:33.750013Z",
"structure_string": "La4 Mn4 O12\n1.0\n5.547189 0.030901 -4.014067\n-5.547224 -0.030911 -4.014116\n0.030945 5.580983 -4.014085\nLa Mn O\n4 4 12\ndirect\n0.999872 0.499818 0.000096 La\n0.500008 0.000062 0.000065 La\n0.000154 0.999984 0.499936 La\n0.499995 0.499921 0.499983 La\n0.500101 0.000115 0.500071 Mn\n0.500042 0.499972 0.999924 Mn\n0.999801 0.500011 0.499972 Mn\n0.999977 0.000014 0.999964 Mn\n0.260678 0.760755 0.500024 O\n0.739294 0.239372 0.500008 O\n0.738613 0.738539 0.000002 O\n0.261447 0.261387 0.000001 O\n0.435641 0.737241 0.827143 O\n0.949063 0.242697 0.808186 O\n0.743659 0.942411 0.314040 O\n0.263157 0.437690 0.299090 O\n0.564361 0.262798 0.172849 O\n0.050869 0.757247 0.191838 O\n0.256476 0.057710 0.685926 O\n0.736794 0.562257 0.700883 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.463251287389984,
"density_atomic": 0.08047124755413787,
"volume": 248.53597536865314,
"volume_molar": 7.483593137969612,
"formula_full": "La4 Mn4 O12",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
"energy": -174.95562827,
"energy_per_atom": -8.7477814135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.03962827000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.548000Z",
"spacegroup": 12
},
{
"id": "mp-1383",
"created_at": "2022-09-04T14:48:07.718030Z",
"structure_string": "U2 Co4\n1.0\n0.000000 3.456970 3.456970\n3.456970 0.000000 3.456970\n3.456970 3.456970 0.000000\nU Co\n2 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"U",
"Co"
],
"chemical_system": "Co-U",
"density": 14.304889851439599,
"density_atomic": 0.07261635116122774,
"volume": 82.62601885184776,
"volume_molar": 8.293091932737346,
"formula_full": "U2 Co4",
"formula_reduced": "UCo2",
"formula_anonymous": "AB2",
"energy": -52.48704423,
"energy_per_atom": -8.747840705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.48704423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2458614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.210000Z",
"spacegroup": 227
},
{
"id": "mp-1029918",
"created_at": "2022-09-04T14:43:22.833577Z",
"structure_string": "Ba12 V24 N48\n1.0\n10.936076 0.000000 0.000000\n0.000000 10.936076 0.000000\n0.000000 0.000000 10.936076\nBa V N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.125300 0.874700 0.374700 Ba\n0.874700 0.374700 0.125300 Ba\n0.374700 0.125300 0.874700 Ba\n0.625300 0.625300 0.625300 Ba\n0.874700 0.125300 0.625300 Ba\n0.125300 0.625300 0.874700 Ba\n0.625300 0.874700 0.125300 Ba\n0.374700 0.374700 0.374700 Ba\n0.386985 0.693499 0.344399 V\n0.613015 0.193499 0.155601 V\n0.113015 0.306501 0.844399 V\n0.886985 0.806501 0.655601 V\n0.344399 0.386985 0.693499 V\n0.155601 0.613015 0.193499 V\n0.844399 0.113015 0.306501 V\n0.655601 0.886985 0.806501 V\n0.693499 0.344399 0.386985 V\n0.193499 0.155601 0.613015 V\n0.306501 0.844399 0.113015 V\n0.806501 0.655601 0.886985 V\n0.613015 0.306501 0.655601 V\n0.386985 0.806501 0.844399 V\n0.886985 0.693499 0.155601 V\n0.113015 0.193499 0.344399 V\n0.655601 0.613015 0.306501 V\n0.844399 0.386985 0.806501 V\n0.155601 0.886985 0.693499 V\n0.344399 0.113015 0.193499 V\n0.306501 0.655601 0.613015 V\n0.806501 0.844399 0.386985 V\n0.693499 0.155601 0.886985 V\n0.193499 0.344399 0.113015 V\n0.378759 0.838162 0.261204 N\n0.621241 0.338162 0.238796 N\n0.121241 0.161838 0.761204 N\n0.878759 0.661838 0.738796 N\n0.261204 0.378759 0.838162 N\n0.238796 0.621241 0.338162 N\n0.761204 0.121241 0.161838 N\n0.738796 0.878759 0.661838 N\n0.838162 0.261204 0.378759 N\n0.338162 0.238796 0.621241 N\n0.161838 0.761204 0.121241 N\n0.661838 0.738796 0.878759 N\n0.621241 0.161838 0.738796 N\n0.378759 0.661838 0.761204 N\n0.878759 0.838162 0.238796 N\n0.121241 0.338162 0.261204 N\n0.738796 0.621241 0.161838 N\n0.761204 0.378759 0.661838 N\n0.238796 0.878759 0.838162 N\n0.261204 0.121241 0.338162 N\n0.161838 0.738796 0.621241 N\n0.661838 0.761204 0.378759 N\n0.838162 0.238796 0.878759 N\n0.338162 0.261204 0.121241 N\n0.413648 0.723640 0.506137 N\n0.586352 0.223640 0.993863 N\n0.086352 0.276360 0.006137 N\n0.913648 0.776360 0.493863 N\n0.506137 0.413648 0.723640 N\n0.993863 0.586352 0.223640 N\n0.006137 0.086352 0.276360 N\n0.493863 0.913648 0.776360 N\n0.723640 0.506137 0.413648 N\n0.223640 0.993863 0.586352 N\n0.276360 0.006137 0.086352 N\n0.776360 0.493863 0.913648 N\n0.586352 0.276360 0.493863 N\n0.413648 0.776360 0.006137 N\n0.913648 0.723640 0.993863 N\n0.086352 0.223640 0.506137 N\n0.493863 0.586352 0.276360 N\n0.006137 0.413648 0.776360 N\n0.993863 0.913648 0.723640 N\n0.506137 0.086352 0.223640 N\n0.276360 0.493863 0.586352 N\n0.776360 0.006137 0.413648 N\n0.723640 0.993863 0.913648 N\n0.223640 0.506137 0.086352 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"V",
"N"
],
"chemical_system": "Ba-N-V",
"density": 4.49796709390414,
"density_atomic": 0.06422361198837606,
"volume": 1307.9301739553873,
"volume_molar": 9.37683287120313,
"formula_full": "Ba12 V24 N48",
"formula_reduced": "Ba(VN2)2",
"formula_anonymous": "AB2C4",
"energy": -734.82061769,
"energy_per_atom": -8.747864496309523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.49261769,
"band_gap": 1.5780000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.970000Z",
"spacegroup": 205
},
{
"id": "mp-1272932",
"created_at": "2022-09-04T14:40:56.613541Z",
"structure_string": "V6 O12\n1.0\n1.231341 -2.277071 4.295622\n8.031854 -2.286949 -3.738721\n1.186268 4.879152 0.079784\nV O\n6 12\ndirect\n0.429800 0.239792 0.064732 V\n0.925982 0.761770 0.567606 V\n0.074792 0.260262 0.446674 V\n0.553104 0.737893 0.928505 V\n0.498863 0.499831 0.500168 V\n0.996689 0.999446 0.007256 V\n0.292582 0.119572 0.309303 O\n0.797091 0.610517 0.786454 O\n0.214458 0.389102 0.200373 O\n0.682815 0.880117 0.714881 O\n0.103649 0.142555 0.775025 O\n0.588378 0.642703 0.248596 O\n0.746784 0.137279 0.088852 O\n0.259965 0.641486 0.607806 O\n0.396134 0.358945 0.736919 O\n0.905485 0.859480 0.259682 O\n0.754257 0.357658 0.408516 O\n0.221676 0.861592 0.906149 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.8652808859986227,
"density_atomic": 0.08419525458841605,
"volume": 213.7887709704309,
"volume_molar": 7.152589287174092,
"formula_full": "V6 O12",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -157.46465825,
"energy_per_atom": -8.748036569444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.02065825,
"band_gap": 1.0658,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.739000Z",
"spacegroup": 5
},
{
"id": "mp-1246351",
"created_at": "2022-09-04T14:41:11.512278Z",
"structure_string": "V2 S1 N2\n1.0\n3.334337 -0.000090 -0.000033\n-1.667247 2.887710 0.000005\n-0.000043 -0.000015 5.917824\nV S N\n2 1 2\ndirect\n0.666628 0.333338 0.683898 V\n0.333371 0.666661 0.316103 V\n0.000001 0.000001 0.000000 S\n0.666668 0.333340 0.350205 N\n0.333332 0.666659 0.649795 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"V",
"S",
"N"
],
"chemical_system": "N-S-V",
"density": 4.720002998082118,
"density_atomic": 0.08775091611919704,
"volume": 56.97946210850057,
"volume_molar": 6.862766824929537,
"formula_full": "V2 S1 N2",
"formula_reduced": "V2SN2",
"formula_anonymous": "AB2C2",
"energy": -43.74028279,
"energy_per_atom": -8.748056558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.51528279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.807000Z",
"spacegroup": 164
},
{
"id": "mp-1227464",
"created_at": "2022-09-04T14:41:17.486842Z",
"structure_string": "Ca1 Ce3 V4 O16\n1.0\n7.347798 0.000000 0.000000\n0.000000 7.347798 0.000000\n0.000000 0.000000 6.479974\nCa Ce V O\n1 3 4 16\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.750305 Ce\n0.500000 0.000000 0.249695 Ce\n0.500000 0.000000 0.748644 V\n0.000000 0.500000 0.251356 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.315972 0.000000 0.924276 O\n0.821501 0.500000 0.423472 O\n0.000000 0.182003 0.673366 O\n0.500000 0.685851 0.168079 O\n0.000000 0.817997 0.673366 O\n0.500000 0.314149 0.168079 O\n0.684028 0.000000 0.924276 O\n0.178499 0.500000 0.423472 O\n0.182003 0.000000 0.326634 O\n0.685851 0.500000 0.831921 O\n0.500000 0.821501 0.576528 O\n0.000000 0.315972 0.075724 O\n0.500000 0.178499 0.576528 O\n0.000000 0.684028 0.075724 O\n0.817997 0.000000 0.326634 O\n0.314149 0.500000 0.831921 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Ce",
"V",
"O"
],
"chemical_system": "Ca-Ce-O-V",
"density": 4.367524396006205,
"density_atomic": 0.06859991243798456,
"volume": 349.8546739647283,
"volume_molar": 8.778642050664589,
"formula_full": "Ca1 Ce3 V4 O16",
"formula_reduced": "CaCe3V4O16",
"formula_anonymous": "AB3C4D16",
"energy": -209.95446805,
"energy_per_atom": -8.748102835416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.16246805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.579000Z",
"spacegroup": 115
},
{
"id": "mp-1215185",
"created_at": "2022-09-04T14:46:16.239548Z",
"structure_string": "Zr1 Ti1 Nb1\n1.0\n0.000000 2.345514 7.243430\n1.726609 0.000000 7.243430\n1.726609 2.345514 0.000000\nZr Ti Nb\n1 1 1\ndirect\n0.665923 0.665923 0.334077 Zr\n0.342526 0.342526 0.657474 Ti\n0.991550 0.991550 0.008450 Nb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Nb"
],
"chemical_system": "Nb-Ti-Zr",
"density": 6.566378076594382,
"density_atomic": 0.05113461161625385,
"volume": 58.668676756829186,
"volume_molar": 11.777034321085521,
"formula_full": "Zr1 Ti1 Nb1",
"formula_reduced": "ZrTiNb",
"formula_anonymous": "ABC",
"energy": -26.24447877,
"energy_per_atom": -8.74815959,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.24447877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0436645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.675000Z",
"spacegroup": 42
},
{
"id": "mp-1208776",
"created_at": "2022-09-04T14:43:05.055966Z",
"structure_string": "Sr4 Sc2 Ta2 O12\n1.0\n5.761932 0.000000 0.000000\n0.000000 5.734836 0.000000\n0.000000 5.737446 8.126411\nSr Sc Ta O\n4 2 2 12\ndirect\n0.475669 0.244257 0.751313 Sr\n0.524331 0.755743 0.248687 Sr\n0.975669 0.755743 0.748687 Sr\n0.024331 0.244257 0.251313 Sr\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.011598 0.315615 0.743162 O\n0.988402 0.684385 0.256838 O\n0.511598 0.684385 0.756838 O\n0.488402 0.315615 0.243162 O\n0.713020 0.803438 0.969900 O\n0.286980 0.196562 0.030100 O\n0.213020 0.196562 0.530100 O\n0.786980 0.803438 0.469900 O\n0.226829 0.744420 0.968505 O\n0.773171 0.255580 0.031495 O\n0.726829 0.255580 0.531495 O\n0.273171 0.744420 0.468505 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Sc",
"Ta",
"O"
],
"chemical_system": "O-Sc-Sr-Ta",
"density": 6.148512411564186,
"density_atomic": 0.0744804138061772,
"volume": 268.5269720982841,
"volume_molar": 8.085536119162297,
"formula_full": "Sr4 Sc2 Ta2 O12",
"formula_reduced": "Sr2ScTaO6",
"formula_anonymous": "ABC2D6",
"energy": -174.96404117,
"energy_per_atom": -8.7482020585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.72004117,
"band_gap": 3.4213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.504000Z",
"spacegroup": 14
},
{
"id": "mp-1272996",
"created_at": "2022-09-04T14:42:41.762972Z",
"structure_string": "La4 Mn4 O12\n1.0\n5.550811 -0.000128 0.000005\n-0.000151 5.714156 -0.000001\n0.000006 -0.000002 7.882481\nLa Mn O\n4 4 12\ndirect\n0.499999 0.000002 0.250020 La\n0.500000 0.000002 0.749980 La\n0.999998 0.499997 0.249981 La\n0.999999 0.499998 0.750020 La\n0.500005 0.500006 0.499998 Mn\n0.999999 0.999997 0.500003 Mn\n0.500003 0.499998 0.999999 Mn\n0.000003 0.999998 0.000000 Mn\n0.499999 0.499999 0.250110 O\n0.499999 0.500000 0.749888 O\n0.000001 0.000000 0.250000 O\n0.000000 0.000000 0.749997 O\n0.704682 0.820416 0.000000 O\n0.704551 0.820399 0.499999 O\n0.795439 0.320363 0.000001 O\n0.795342 0.320461 0.500000 O\n0.295314 0.179582 0.000001 O\n0.295451 0.179604 0.499999 O\n0.204557 0.679634 0.000002 O\n0.204659 0.679543 0.500000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.424936465973004,
"density_atomic": 0.07999420568432013,
"volume": 250.01810854808264,
"volume_molar": 7.528221211127565,
"formula_full": "La4 Mn4 O12",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
"energy": -174.96409051,
"energy_per_atom": -8.7482045255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.04809051,
"band_gap": 0.5975000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0025726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.330000Z",
"spacegroup": 55
},
{
"id": "mp-850193",
"created_at": "2022-09-04T14:40:28.464297Z",
"structure_string": "Ho4 B4 O12\n1.0\n6.132363 0.000000 0.000000\n-1.924115 6.092845 0.000000\n-2.000048 -0.955509 5.994698\nHo B O\n4 4 12\ndirect\n0.560637 0.185039 0.781359 Ho\n0.943398 0.729541 0.654955 Ho\n0.056602 0.270459 0.345045 Ho\n0.439363 0.814961 0.218641 Ho\n0.023838 0.241400 0.787537 B\n0.506975 0.720821 0.728991 B\n0.493025 0.279179 0.271009 B\n0.976162 0.758600 0.212463 B\n0.376951 0.799595 0.837910 O\n0.968973 0.231391 0.978796 O\n0.152248 0.125045 0.716590 O\n0.540717 0.520119 0.733307 O\n0.627144 0.872410 0.615261 O\n0.910355 0.358539 0.633238 O\n0.089645 0.641461 0.366762 O\n0.372856 0.127590 0.384739 O\n0.459283 0.479881 0.266693 O\n0.847752 0.874955 0.283410 O\n0.031027 0.768609 0.021204 O\n0.623049 0.200405 0.162090 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 6.634932318378414,
"density_atomic": 0.08929244231898784,
"volume": 223.983121981949,
"volume_molar": 6.7442894421977355,
"formula_full": "Ho4 B4 O12",
"formula_reduced": "HoBO3",
"formula_anonymous": "ABC3",
"energy": -174.96462468,
"energy_per_atom": -8.748231233999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.72062468,
"band_gap": 5.367,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.498000Z",
"spacegroup": 2
}
]
}