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=65",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=63",
"results": [
{
"id": "mp-1377102",
"created_at": "2022-09-04T14:40:44.183009Z",
"structure_string": "Sc2 Mo6 O16\n1.0\n2.930519 -5.075808 0.000000\n2.930519 5.075808 0.000000\n0.000000 0.000000 10.213136\nSc Mo O\n2 6 16\ndirect\n0.666667 0.333333 0.006351 Sc\n0.333333 0.666667 0.506351 Sc\n0.302290 0.151145 0.750901 Mo\n0.151145 0.848855 0.250901 Mo\n0.848855 0.697710 0.750901 Mo\n0.151145 0.302290 0.250901 Mo\n0.697710 0.848855 0.250901 Mo\n0.848855 0.151145 0.750901 Mo\n0.831388 0.168612 0.136063 O\n0.662776 0.831388 0.636063 O\n0.168612 0.337224 0.636063 O\n0.831388 0.662776 0.136063 O\n0.337224 0.168612 0.136063 O\n0.168612 0.831388 0.636063 O\n0.515682 0.484318 0.860597 O\n0.031364 0.515682 0.360597 O\n0.484318 0.968636 0.360597 O\n0.515682 0.031364 0.860597 O\n0.000000 0.000000 0.388535 O\n0.000000 0.000000 0.888535 O\n0.333333 0.666667 0.154439 O\n0.666667 0.333333 0.654439 O\n0.484318 0.515682 0.360597 O\n0.968636 0.484318 0.860597 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sc",
"density": 5.036461265517997,
"density_atomic": 0.07899005270205031,
"volume": 303.8357258796593,
"volume_molar": 7.623922954850347,
"formula_full": "Sc2 Mo6 O16",
"formula_reduced": "ScMo3O8",
"formula_anonymous": "AB3C8",
"energy": -208.41690882,
"energy_per_atom": -8.6840378675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.21290882,
"band_gap": 0.0088000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0169233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.335000Z",
"spacegroup": 186
},
{
"id": "mp-1177696",
"created_at": "2022-09-04T14:40:43.072384Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.476434 0.000000 0.000000\n-0.041016 8.695241 0.000000\n-0.046879 -0.856682 9.978428\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.749640 0.886033 0.390778 Li\n0.735577 0.889545 0.881972 Li\n0.526362 0.708627 0.113360 Li\n0.981284 0.729722 0.645139 Li\n0.524170 0.727457 0.641984 Li\n0.258623 0.651634 0.873270 Li\n0.474252 0.274369 0.371880 Li\n0.025256 0.276583 0.372947 Li\n0.468887 0.278607 0.869258 Li\n0.027844 0.276845 0.869680 Li\n0.253160 0.115153 0.100688 Li\n0.251712 0.101009 0.624599 Li\n0.030182 0.754980 0.114133 Cr\n0.247999 0.665950 0.406722 Cr\n0.745053 0.335568 0.099865 Cr\n0.750102 0.334823 0.604554 Cr\n0.744450 0.588097 0.364590 P\n0.748989 0.589169 0.863825 P\n0.247365 0.414411 0.139650 P\n0.250003 0.411273 0.640582 P\n0.241228 0.969607 0.348883 C\n0.244379 0.960424 0.854770 C\n0.756865 0.034735 0.146493 C\n0.750841 0.033027 0.646914 C\n0.251374 0.953536 0.474066 O\n0.780206 0.896667 0.190258 O\n0.239330 0.932760 0.980066 O\n0.236454 0.839735 0.266649 O\n0.749814 0.894648 0.687728 O\n0.245805 0.849427 0.760157 O\n0.934122 0.685411 0.420269 O\n0.561684 0.688068 0.424720 O\n0.942114 0.683180 0.919941 O\n0.561920 0.686972 0.915073 O\n0.254223 0.580659 0.094886 O\n0.736003 0.580412 0.209377 O\n0.250861 0.577231 0.595133 O\n0.756362 0.580400 0.708247 O\n0.249534 0.418430 0.294665 O\n0.745968 0.421643 0.408721 O\n0.250052 0.422149 0.795107 O\n0.746249 0.422004 0.908024 O\n0.059190 0.317695 0.081376 O\n0.431420 0.316093 0.079891 O\n0.435905 0.312674 0.583279 O\n0.063368 0.312526 0.581859 O\n0.740420 0.154473 0.233266 O\n0.239510 0.101304 0.299150 O\n0.751247 0.153505 0.735402 O\n0.751693 0.051001 0.020877 O\n0.249750 0.104942 0.823753 O\n0.751198 0.054805 0.521523 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.692662341943599,
"density_atomic": 0.09253875409151137,
"volume": 561.9267355661317,
"volume_molar": 6.507695958435661,
"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.71002995,
"energy_per_atom": -7.35980826826923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.47802995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0060786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.394000Z",
"spacegroup": 1
},
{
"id": "mp-762856",
"created_at": "2022-09-04T14:40:44.125859Z",
"structure_string": "Li4 Fe2 P4 O16\n1.0\n2.364456 4.550892 0.000000\n-2.364456 4.550892 0.000000\n0.000000 2.004773 13.831671\nLi Fe P O\n4 2 4 16\ndirect\n0.679538 0.642062 0.339075 Li\n0.642062 0.679538 0.839075 Li\n0.960538 0.027155 0.744139 Li\n0.027155 0.960538 0.244139 Li\n0.021890 0.991287 0.508960 Fe\n0.991287 0.021890 0.008960 Fe\n0.670465 0.651258 0.116659 P\n0.651258 0.670465 0.616659 P\n0.350413 0.331959 0.386048 P\n0.331959 0.350413 0.886048 P\n0.842962 0.277979 0.126274 O\n0.783441 0.439811 0.534384 O\n0.793029 0.495839 0.712570 O\n0.938705 0.706875 0.087577 O\n0.706875 0.938705 0.587577 O\n0.495839 0.793029 0.212570 O\n0.439811 0.783441 0.034384 O\n0.705803 0.210037 0.362236 O\n0.277979 0.842962 0.626274 O\n0.558167 0.228183 0.969045 O\n0.533407 0.124786 0.804394 O\n0.334385 0.037125 0.416411 O\n0.037125 0.334385 0.916411 O\n0.124786 0.533407 0.304394 O\n0.228183 0.558167 0.469045 O\n0.210037 0.705803 0.862236 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.897130096362471,
"density_atomic": 0.08734558065099411,
"volume": 297.6681797318166,
"volume_molar": 6.894614146607611,
"formula_full": "Li4 Fe2 P4 O16",
"formula_reduced": "Li2Fe(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -187.05903978,
"energy_per_atom": -7.1945784530769235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.55503978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.010449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.828000Z",
"spacegroup": 9
},
{
"id": "mp-755835",
"created_at": "2022-09-04T14:40:42.422045Z",
"structure_string": "Li2 Bi2 B4 O10\n1.0\n4.392905 0.000000 0.000000\n0.000000 5.356223 0.000000\n0.000000 0.728675 7.544471\nLi Bi B O\n2 2 4 10\ndirect\n0.327883 0.839245 0.110150 Li\n0.827883 0.160755 0.889850 Li\n0.356111 0.876321 0.706317 Bi\n0.856111 0.123679 0.293683 Bi\n0.795446 0.611867 0.935084 B\n0.334428 0.565271 0.408617 B\n0.834428 0.434729 0.591383 B\n0.295446 0.388133 0.064916 B\n0.670273 0.850040 0.963334 O\n0.295061 0.844283 0.368791 O\n0.727182 0.586735 0.736030 O\n0.130523 0.598776 0.960924 O\n0.669437 0.517347 0.427319 O\n0.169437 0.482653 0.572681 O\n0.630523 0.401224 0.039076 O\n0.227182 0.413265 0.263970 O\n0.795061 0.155717 0.631209 O\n0.170273 0.149960 0.036666 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.940716472684729,
"density_atomic": 0.10139890150516075,
"volume": 177.51671598813013,
"volume_molar": 5.939059171852568,
"formula_full": "Li2 Bi2 B4 O10",
"formula_reduced": "LiBiB2O5",
"formula_anonymous": "ABC2D5",
"energy": -130.7871474,
"energy_per_atom": -7.265952633333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.9171474,
"band_gap": 3.3119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.223000Z",
"spacegroup": 4
},
{
"id": "mp-867502",
"created_at": "2022-09-04T14:40:44.130311Z",
"structure_string": "Eu2 Pt1 Au1\n1.0\n0.000000 3.690372 3.690372\n3.690372 0.000000 3.690372\n3.690372 3.690372 0.000000\nEu Pt Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Pt",
"Au"
],
"chemical_system": "Au-Eu-Pt",
"density": 11.497529408708841,
"density_atomic": 0.0397941796483173,
"volume": 100.51721219912471,
"volume_molar": 15.133220016647956,
"formula_full": "Eu2 Pt1 Au1",
"formula_reduced": "Eu2PtAu",
"formula_anonymous": "ABC2",
"energy": -33.28294254,
"energy_per_atom": -8.320735635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.28294254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1625038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.992000Z",
"spacegroup": 225
},
{
"id": "mp-1038840",
"created_at": "2022-09-04T14:40:44.137314Z",
"structure_string": "Ca4 Mg2\n1.0\n1.875340 -9.292453 0.000000\n1.875340 9.292453 0.000000\n0.000000 0.000000 5.988203\nCa Mg\n4 2\ndirect\n0.445678 0.554322 0.250000 Ca\n0.771061 0.228939 0.250000 Ca\n0.228939 0.771061 0.750000 Ca\n0.554322 0.445678 0.750000 Ca\n0.110687 0.889313 0.250000 Mg\n0.889313 0.110687 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6622501155309786,
"density_atomic": 0.02874844442666592,
"volume": 208.7069446594,
"volume_molar": 20.947709972140615,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy": -11.26234124,
"energy_per_atom": -1.8770568733333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.26234124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.028000Z",
"spacegroup": 63
},
{
"id": "mp-1105044",
"created_at": "2022-09-04T14:40:44.142323Z",
"structure_string": "Nb6 Ni7\n1.0\n8.945024 -2.446440 0.000000\n8.945024 2.446440 0.000000\n8.275928 0.000000 4.184199\nNb Ni\n6 7\ndirect\n0.831361 0.831361 0.831361 Nb\n0.168639 0.168639 0.168639 Nb\n0.655464 0.655464 0.655464 Nb\n0.344536 0.344536 0.344536 Nb\n0.549297 0.549297 0.549297 Nb\n0.450703 0.450703 0.450703 Nb\n0.000000 0.000000 0.000000 Ni\n0.408847 0.909444 0.909444 Ni\n0.909444 0.909444 0.408847 Ni\n0.909444 0.408847 0.909444 Ni\n0.591153 0.090556 0.090556 Ni\n0.090556 0.090556 0.591153 Ni\n0.090556 0.591153 0.090556 Ni\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Nb",
"Ni"
],
"chemical_system": "Nb-Ni",
"density": 8.780051655116813,
"density_atomic": 0.07098800090887229,
"volume": 183.12954067671487,
"volume_molar": 8.483322086687098,
"formula_full": "Nb6 Ni7",
"formula_reduced": "Nb6Ni7",
"formula_anonymous": "A6B7",
"energy": -103.80900912,
"energy_per_atom": -7.985308393846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.80900912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.035367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.613000Z",
"spacegroup": 166
},
{
"id": "mp-1186278",
"created_at": "2022-09-04T14:40:43.516008Z",
"structure_string": "Nd3 Eu1\n1.0\n5.258628 0.000000 0.000000\n0.000000 5.258628 0.000000\n0.000000 0.000000 5.258628\nNd Eu\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Eu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Eu"
],
"chemical_system": "Eu-Nd",
"density": 6.676631621829731,
"density_atomic": 0.027506962967193297,
"volume": 145.41772585983688,
"volume_molar": 21.89315035317574,
"formula_full": "Nd3 Eu1",
"formula_reduced": "Nd3Eu",
"formula_anonymous": "AB3",
"energy": -24.36138664,
"energy_per_atom": -6.09034666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.36138664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6180196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.833000Z",
"spacegroup": 221
},
{
"id": "mp-1096535",
"created_at": "2022-09-04T14:40:42.051270Z",
"structure_string": "Tl2 Hg1 Bi1\n1.0\n-5.793842 6.365098 8.988672\n5.793842 -6.365098 8.988672\n5.793842 6.365098 -8.988672\nTl Hg Bi\n2 1 1\ndirect\n0.000000 0.256862 0.256862 Tl\n0.000000 0.743138 0.743138 Tl\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Tl",
"density": 1.024835163734308,
"density_atomic": 0.0030167041763666845,
"volume": 1325.950363756779,
"volume_molar": 199.62649328291315,
"formula_full": "Tl2 Hg1 Bi1",
"formula_reduced": "Tl2HgBi",
"formula_anonymous": "ABC2",
"energy": -6.14235483,
"energy_per_atom": -1.5355887075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.14235483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.461000Z",
"spacegroup": 71
},
{
"id": "mp-1225196",
"created_at": "2022-09-04T14:40:44.160099Z",
"structure_string": "Eu2 Zn2 Ga2\n1.0\n2.317913 5.380439 0.000000\n-2.317913 5.380439 0.000000\n0.000000 5.303230 5.440731\nEu Zn Ga\n2 2 2\ndirect\n0.455060 0.455060 0.297036 Eu\n0.544940 0.544940 0.702964 Eu\n0.835682 0.835682 0.723877 Zn\n0.164318 0.164318 0.276123 Zn\n0.162937 0.162937 0.895633 Ga\n0.837063 0.837063 0.104367 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"Ga"
],
"chemical_system": "Eu-Ga-Zn",
"density": 7.02593522950617,
"density_atomic": 0.04421291582329698,
"volume": 135.70695097287472,
"volume_molar": 13.620772681151177,
"formula_full": "Eu2 Zn2 Ga2",
"formula_reduced": "EuZnGa",
"formula_anonymous": "ABC",
"energy": -31.82229554,
"energy_per_atom": -5.303715923333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.82229554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0531834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.901000Z",
"spacegroup": 12
},
{
"id": "mp-1013599",
"created_at": "2022-09-04T14:40:44.163539Z",
"structure_string": "Na8 Co4 P8 O28\n1.0\n-3.878364 -7.058044 3.258639\n-4.167754 7.012203 6.530923\n-8.047620 -0.052555 -3.263145\nNa Co P O\n8 4 8 28\ndirect\n0.491900 0.749936 0.991563 Na\n0.992328 0.250615 0.492149 Na\n0.242953 0.999853 0.242915 Na\n0.741992 0.499802 0.743023 Na\n0.008244 0.749395 0.508495 Na\n0.507500 0.249994 0.007812 Na\n0.257981 0.500151 0.256954 Na\n0.757029 0.000150 0.757134 Na\n0.750035 0.250843 0.249661 Co\n0.500093 0.500155 0.499941 Co\n0.250022 0.749320 0.750263 Co\n0.999938 0.999893 0.000035 Co\n0.073019 0.718539 0.133556 P\n0.572767 0.219912 0.633281 P\n0.133141 0.281055 0.072982 P\n0.633655 0.780708 0.572743 P\n0.427545 0.780327 0.366544 P\n0.926688 0.281222 0.866586 P\n0.366677 0.219515 0.426846 P\n0.866553 0.718739 0.927418 P\n0.909429 0.659828 0.090683 O\n0.409859 0.160300 0.589934 O\n0.089949 0.340030 0.909938 O\n0.590768 0.839829 0.409442 O\n0.431341 0.860804 0.207570 O\n0.931574 0.361872 0.707272 O\n0.207215 0.139059 0.431422 O\n0.707189 0.638306 0.931818 O\n0.068482 0.638012 0.292799 O\n0.568634 0.139330 0.792357 O\n0.292659 0.361468 0.068228 O\n0.792953 0.861170 0.568494 O\n0.220159 0.706073 0.989644 O\n0.720214 0.208183 0.489471 O\n0.989724 0.293632 0.220296 O\n0.489824 0.792565 0.720135 O\n0.644413 0.634346 0.565518 O\n0.143561 0.134569 0.065787 O\n0.067281 0.865026 0.143395 O\n0.564469 0.365981 0.645008 O\n0.280070 0.791553 0.510716 O\n0.779599 0.294127 0.010207 O\n0.510133 0.206928 0.279587 O\n0.010293 0.706845 0.779977 O\n0.856109 0.865255 0.934421 O\n0.355831 0.365818 0.434333 O\n0.435343 0.634138 0.355161 O\n0.932865 0.134829 0.856485 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 2.5064847546180062,
"density_atomic": 0.06495567989763557,
"volume": 738.9654003413369,
"volume_molar": 9.271153453386006,
"formula_full": "Na8 Co4 P8 O28",
"formula_reduced": "Na2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -336.9631998,
"energy_per_atom": -7.0200666625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.1751998,
"band_gap": 1.2416,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.199000Z",
"spacegroup": 74
},
{
"id": "mp-1211435",
"created_at": "2022-09-04T14:40:52.974149Z",
"structure_string": "K4 Li4 Tb4 F20\n1.0\n-6.007734 0.000000 2.563320\n0.074078 0.000000 -6.405637\n0.000000 -11.911148 0.000000\nK Li Tb F\n4 4 4 20\ndirect\n0.947357 0.963220 0.349761 K\n0.052643 0.036780 0.650239 K\n0.052643 0.536780 0.849761 K\n0.947357 0.463220 0.150239 K\n0.557905 0.962190 0.745693 Li\n0.442095 0.037810 0.254307 Li\n0.442095 0.537810 0.245693 Li\n0.557905 0.462190 0.754307 Li\n0.681516 0.819318 0.997840 Tb\n0.318484 0.180682 0.002160 Tb\n0.318484 0.680682 0.497840 Tb\n0.681516 0.319318 0.502160 Tb\n0.720111 0.776702 0.805067 F\n0.279889 0.223298 0.194933 F\n0.279889 0.723298 0.305067 F\n0.720111 0.276702 0.694933 F\n0.666417 0.954011 0.532054 F\n0.333583 0.045989 0.467946 F\n0.333583 0.545989 0.032054 F\n0.666417 0.454011 0.967946 F\n0.955905 0.672292 0.506734 F\n0.044095 0.327708 0.493266 F\n0.044095 0.827708 0.006734 F\n0.955905 0.172292 0.993266 F\n0.463759 0.965823 0.895286 F\n0.536241 0.034177 0.104714 F\n0.536241 0.534177 0.395286 F\n0.463759 0.465823 0.604714 F\n0.287506 0.779450 0.674737 F\n0.712494 0.220550 0.325263 F\n0.712494 0.720550 0.174737 F\n0.287506 0.279450 0.825263 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Li",
"Tb",
"F"
],
"chemical_system": "F-K-Li-Tb",
"density": 4.368065857013558,
"density_atomic": 0.07015708715465231,
"volume": 456.1192788614513,
"volume_molar": 8.583795314541726,
"formula_full": "K4 Li4 Tb4 F20",
"formula_reduced": "KLiTbF5",
"formula_anonymous": "ABCD5",
"energy": -190.8226414,
"energy_per_atom": -5.96320754375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.5826414,
"band_gap": 7.3874,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.970000Z",
"spacegroup": 14
}
]
}