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=formula_anonymous&page=10178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10176",
"results": [
{
"id": "mp-759032",
"created_at": "2022-09-04T14:40:17.552015Z",
"structure_string": "Li8 Mn8 F24\n1.0\n12.016247 0.000000 0.000000\n0.000000 5.565437 0.000000\n0.000000 1.752205 7.523529\nLi Mn F\n8 8 24\ndirect\n0.158141 0.461262 0.984910 Li\n0.516954 0.881692 0.717887 Li\n0.016954 0.118308 0.782113 Li\n0.658141 0.538738 0.515090 Li\n0.341859 0.461262 0.484910 Li\n0.983046 0.881692 0.217887 Li\n0.483046 0.118308 0.282113 Li\n0.841859 0.538738 0.015090 Li\n0.437656 0.318403 0.879179 Mn\n0.761230 0.087511 0.887059 Mn\n0.261230 0.912489 0.612941 Mn\n0.937656 0.681597 0.620821 Mn\n0.062344 0.318403 0.379179 Mn\n0.738770 0.087511 0.387059 Mn\n0.238770 0.912489 0.112941 Mn\n0.562344 0.681597 0.120821 Mn\n0.264451 0.249147 0.918651 F\n0.230589 0.768411 0.881983 F\n0.571211 0.584662 0.864447 F\n0.897045 0.364897 0.840139 F\n0.911727 0.856447 0.864912 F\n0.579935 0.066404 0.887216 F\n0.079935 0.933596 0.612784 F\n0.411727 0.143553 0.635088 F\n0.397045 0.635103 0.659861 F\n0.071211 0.415338 0.635553 F\n0.730589 0.231589 0.618017 F\n0.764451 0.750853 0.581349 F\n0.235549 0.249147 0.418651 F\n0.269411 0.768411 0.381983 F\n0.928789 0.584662 0.364447 F\n0.602955 0.364897 0.340139 F\n0.588273 0.856447 0.364912 F\n0.920065 0.066404 0.387216 F\n0.420065 0.933596 0.112784 F\n0.088273 0.143553 0.135088 F\n0.102955 0.635103 0.159861 F\n0.428789 0.415338 0.135553 F\n0.769411 0.231589 0.118017 F\n0.735549 0.750853 0.081349 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.138608698124928,
"density_atomic": 0.07950057580087865,
"volume": 503.14100994923757,
"volume_molar": 7.574964960107173,
"formula_full": "Li8 Mn8 F24",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -252.60813835,
"energy_per_atom": -6.31520345875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.17613835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9989032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.747000Z",
"spacegroup": 14
},
{
"id": "mp-1094009",
"created_at": "2022-09-04T14:40:09.060291Z",
"structure_string": "Y1 Ag1 O3\n1.0\n4.426715 0.000000 0.000000\n0.000000 4.426715 0.000000\n0.000000 0.000000 4.426715\nY Ag O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Ag",
"O"
],
"chemical_system": "Ag-O-Y",
"density": 4.685614886915885,
"density_atomic": 0.05764017858623738,
"volume": 86.74504699043106,
"volume_molar": 10.447817664183805,
"formula_full": "Y1 Ag1 O3",
"formula_reduced": "YAgO3",
"formula_anonymous": "ABC3",
"energy": -31.849218830000005,
"energy_per_atom": -6.369843766000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.78821883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.229000Z",
"spacegroup": 221
},
{
"id": "mp-560560",
"created_at": "2022-09-04T14:40:15.692860Z",
"structure_string": "Cd12 Si12 O36\n1.0\n7.362296 0.000000 0.000000\n0.000000 7.086681 0.000000\n0.000000 1.347205 15.262321\nCd Si O\n12 12 36\ndirect\n0.623844 0.988614 0.248231 Cd\n0.372770 0.750574 0.098597 Cd\n0.379402 0.253353 0.398287 Cd\n0.123844 0.011386 0.251769 Cd\n0.620598 0.746647 0.601713 Cd\n0.872770 0.249426 0.401403 Cd\n0.879402 0.746647 0.101713 Cd\n0.120598 0.253353 0.898287 Cd\n0.376156 0.011386 0.751769 Cd\n0.127230 0.750574 0.598597 Cd\n0.627230 0.249426 0.901403 Cd\n0.876156 0.988614 0.748231 Cd\n0.410982 0.760400 0.410355 Si\n0.837663 0.761379 0.409757 Si\n0.876609 0.452397 0.697639 Si\n0.589018 0.239600 0.589645 Si\n0.337663 0.238621 0.090243 Si\n0.623391 0.452397 0.197639 Si\n0.910982 0.239600 0.089645 Si\n0.662337 0.761379 0.909757 Si\n0.089018 0.760400 0.910355 Si\n0.376609 0.547603 0.802361 Si\n0.123391 0.547603 0.302361 Si\n0.162337 0.238621 0.590243 Si\n0.376041 0.297900 0.600057 O\n0.876041 0.702100 0.899943 O\n0.555357 0.585638 0.866017 O\n0.444643 0.414362 0.133983 O\n0.055357 0.414362 0.633983 O\n0.623959 0.702100 0.399943 O\n0.620771 0.773763 0.012303 O\n0.124728 0.042650 0.653638 O\n0.875272 0.957350 0.346362 O\n0.120771 0.226237 0.487697 O\n0.870931 0.042422 0.150984 O\n0.874998 0.680728 0.702907 O\n0.198176 0.586325 0.866774 O\n0.876127 0.305050 0.785431 O\n0.301824 0.586325 0.366774 O\n0.123873 0.694950 0.214569 O\n0.125002 0.319272 0.297093 O\n0.375272 0.042650 0.153638 O\n0.698176 0.413675 0.633226 O\n0.123959 0.297900 0.100057 O\n0.624728 0.957350 0.846362 O\n0.374998 0.319272 0.797093 O\n0.376127 0.694950 0.714569 O\n0.379229 0.226237 0.987697 O\n0.629069 0.042422 0.650984 O\n0.623873 0.305050 0.285431 O\n0.625002 0.680728 0.202907 O\n0.801824 0.413675 0.133226 O\n0.129069 0.957578 0.849016 O\n0.871700 0.232733 0.985791 O\n0.944643 0.585638 0.366017 O\n0.879229 0.773763 0.512303 O\n0.628300 0.232733 0.485791 O\n0.128300 0.767267 0.014209 O\n0.370931 0.957578 0.349016 O\n0.371700 0.767267 0.514209 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-O-Si",
"density": 4.716857384245177,
"density_atomic": 0.07534848227187879,
"volume": 796.3000473387494,
"volume_molar": 7.992384953781021,
"formula_full": "Cd12 Si12 O36",
"formula_reduced": "CdSiO3",
"formula_anonymous": "ABC3",
"energy": -406.88704575,
"energy_per_atom": -6.7814507625000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.15504575,
"band_gap": 2.573,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.207000Z",
"spacegroup": 14
},
{
"id": "mp-13981",
"created_at": "2022-09-04T14:40:03.947570Z",
"structure_string": "K4 P4 O12\n1.0\n4.504507 0.000000 0.000000\n0.000000 5.937153 0.000000\n0.000000 0.000000 12.807044\nK P O\n4 4 12\ndirect\n0.231056 0.750000 0.589496 K\n0.731056 0.750000 0.910504 K\n0.768944 0.250000 0.410504 K\n0.268944 0.250000 0.089496 K\n0.686064 0.250000 0.673424 P\n0.186064 0.250000 0.826576 P\n0.313936 0.750000 0.326576 P\n0.813936 0.750000 0.173424 P\n0.340374 0.250000 0.711556 O\n0.840374 0.250000 0.788444 O\n0.659626 0.750000 0.288444 O\n0.159626 0.750000 0.211556 O\n0.258029 0.532125 0.382656 O\n0.758029 0.967875 0.117344 O\n0.741971 0.032125 0.617344 O\n0.241971 0.467875 0.882656 O\n0.758029 0.532125 0.117344 O\n0.258029 0.967875 0.382656 O\n0.241971 0.032125 0.882656 O\n0.741971 0.467875 0.617344 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"P",
"O"
],
"chemical_system": "K-O-P",
"density": 2.289682196032488,
"density_atomic": 0.05839230070031803,
"volume": 342.51090914612774,
"volume_molar": 10.313244533567763,
"formula_full": "K4 P4 O12",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -139.02445793,
"energy_per_atom": -6.951222896500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.78045793,
"band_gap": 4.821199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.588000Z",
"spacegroup": 62
},
{
"id": "mp-1183701",
"created_at": "2022-09-04T14:40:15.984872Z",
"structure_string": "Ce1 Ta1 O3\n1.0\n4.054684 0.000000 0.000000\n0.000000 4.054684 0.000000\n0.000000 0.000000 4.054684\nCe Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ta",
"O"
],
"chemical_system": "Ce-O-Ta",
"density": 9.193428072048935,
"density_atomic": 0.07500651101292602,
"volume": 66.66087960201669,
"volume_molar": 8.028824002975147,
"formula_full": "Ce1 Ta1 O3",
"formula_reduced": "CeTaO3",
"formula_anonymous": "ABC3",
"energy": -47.914827,
"energy_per_atom": -9.5829654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.853827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6259545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.044000Z",
"spacegroup": 221
},
{
"id": "mp-561216",
"created_at": "2022-09-04T14:40:16.130429Z",
"structure_string": "Cu8 Ge8 O24\n1.0\n4.940397 -5.955883 0.000000\n4.940397 5.955883 0.000000\n0.000000 0.000000 8.714470\nCu Ge O\n8 8 24\ndirect\n0.247814 0.752186 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.747814 0.252186 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.752186 0.247814 0.500000 Cu\n0.252186 0.747814 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.671291 0.921443 0.250522 Ge\n0.328709 0.078557 0.749478 Ge\n0.421443 0.171291 0.249478 Ge\n0.578557 0.828709 0.750522 Ge\n0.828709 0.578557 0.750522 Ge\n0.921443 0.671291 0.250522 Ge\n0.171291 0.421443 0.249478 Ge\n0.078557 0.328709 0.749478 Ge\n0.731709 0.483225 0.921739 O\n0.195191 0.195191 0.251604 O\n0.027604 0.775731 0.086892 O\n0.444741 0.944741 0.250000 O\n0.224269 0.972396 0.913108 O\n0.804809 0.804809 0.748396 O\n0.304809 0.304809 0.751604 O\n0.972396 0.224269 0.913108 O\n0.695191 0.695191 0.248396 O\n0.268291 0.516775 0.078261 O\n0.483225 0.731709 0.921739 O\n0.275731 0.527604 0.413108 O\n0.516775 0.268291 0.078261 O\n0.768291 0.016775 0.421739 O\n0.016775 0.768291 0.421739 O\n0.944741 0.444741 0.250000 O\n0.775731 0.027604 0.086892 O\n0.231709 0.983225 0.578261 O\n0.983225 0.231709 0.578261 O\n0.055259 0.555259 0.750000 O\n0.527604 0.275731 0.413108 O\n0.472396 0.724269 0.586892 O\n0.555259 0.055259 0.750000 O\n0.724269 0.472396 0.586892 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-O",
"density": 4.771033595662788,
"density_atomic": 0.07799755867685541,
"volume": 512.8365640996581,
"volume_molar": 7.720934939707259,
"formula_full": "Cu8 Ge8 O24",
"formula_reduced": "CuGeO3",
"formula_anonymous": "ABC3",
"energy": -252.62368166,
"energy_per_atom": -6.3155920414999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.13568166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0091074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.873000Z",
"spacegroup": 64
},
{
"id": "mp-1207625",
"created_at": "2022-09-04T14:40:16.089877Z",
"structure_string": "Yb4 Ce4 O12\n1.0\n5.746749 0.000000 0.000000\n0.000000 5.937703 0.000000\n0.000000 0.000000 8.450438\nYb Ce O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Yb\n0.015781 0.452478 0.250000 Ce\n0.984219 0.547522 0.750000 Ce\n0.515781 0.047522 0.750000 Ce\n0.484219 0.952478 0.250000 Ce\n0.328651 0.173688 0.082419 O\n0.671349 0.826312 0.917581 O\n0.828651 0.326312 0.917581 O\n0.671349 0.826312 0.582419 O\n0.171349 0.673688 0.082419 O\n0.328651 0.173688 0.417581 O\n0.171349 0.673688 0.417581 O\n0.828651 0.326312 0.582419 O\n0.659770 0.596163 0.250000 O\n0.340230 0.403837 0.750000 O\n0.159770 0.903837 0.750000 O\n0.840230 0.096163 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Ce",
"O"
],
"chemical_system": "Ce-O-Yb",
"density": 8.31920524994657,
"density_atomic": 0.06936015840854477,
"volume": 288.34997582035675,
"volume_molar": 8.682420712663925,
"formula_full": "Yb4 Ce4 O12",
"formula_reduced": "YbCeO3",
"formula_anonymous": "ABC3",
"energy": -163.00667666000004,
"energy_per_atom": -8.150333833000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.76267666,
"band_gap": 1.7846000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.112000Z",
"spacegroup": 62
},
{
"id": "mp-22435",
"created_at": "2022-09-04T14:40:16.061371Z",
"structure_string": "Ce1 B1 Pt3\n1.0\n3.977593 0.000000 0.000000\n0.000000 3.977593 0.000000\n0.000000 0.000000 5.212601\nCe B Pt\n1 1 3\ndirect\n0.000000 0.000000 0.979304 Ce\n0.500000 0.500000 0.711928 B\n0.000000 0.500000 0.514646 Pt\n0.500000 0.500000 0.121375 Pt\n0.500000 0.000000 0.514646 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"B",
"Pt"
],
"chemical_system": "B-Ce-Pt",
"density": 14.823042502431157,
"density_atomic": 0.060628222532802235,
"volume": 82.46984310474886,
"volume_molar": 9.93290007263826,
"formula_full": "Ce1 B1 Pt3",
"formula_reduced": "CeBPt3",
"formula_anonymous": "ABC3",
"energy": -35.20589156,
"energy_per_atom": -7.0411783119999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.20589156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6816705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.329000Z",
"spacegroup": 99
},
{
"id": "mp-1206911",
"created_at": "2022-09-04T14:40:13.146993Z",
"structure_string": "Er1 Ru3 C1\n1.0\n4.150455 0.000000 0.000000\n0.000000 4.150455 0.000000\n0.000000 0.000000 4.150455\nEr Ru C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Er",
"Ru",
"C"
],
"chemical_system": "C-Er-Ru",
"density": 11.205752197951089,
"density_atomic": 0.06993311540471174,
"volume": 71.49688629005544,
"volume_molar": 8.61128626280856,
"formula_full": "Er1 Ru3 C1",
"formula_reduced": "ErRu3C",
"formula_anonymous": "ABC3",
"energy": -42.84762861,
"energy_per_atom": -8.569525722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.84762861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.238000Z",
"spacegroup": 221
},
{
"id": "mp-1013561",
"created_at": "2022-09-04T14:43:14.884508Z",
"structure_string": "Sr3 Sb1 As1\n1.0\n5.848444 0.000000 0.000000\n0.000000 5.848444 0.000000\n0.000000 0.000000 5.848444\nSr Sb As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"As"
],
"chemical_system": "As-Sb-Sr",
"density": 3.8146344102107195,
"density_atomic": 0.024994761490763035,
"volume": 200.04191685716947,
"volume_molar": 24.093611624281827,
"formula_full": "Sr3 Sb1 As1",
"formula_reduced": "Sr3SbAs",
"formula_anonymous": "ABC3",
"energy": -18.43245529,
"energy_per_atom": -3.686491058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.24045529,
"band_gap": 0.1279999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.915000Z",
"spacegroup": 221
},
{
"id": "mp-1206560",
"created_at": "2022-09-04T14:43:16.593525Z",
"structure_string": "Rb2 Fe2 Cl6\n1.0\n3.489828 -6.044559 0.000000\n3.489828 6.044559 0.000000\n0.000000 0.000000 5.872783\nRb Fe Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.148998 0.297996 0.250000 Cl\n0.851002 0.702004 0.750000 Cl\n0.702004 0.851002 0.250000 Cl\n0.297996 0.148998 0.750000 Cl\n0.148998 0.851002 0.250000 Cl\n0.851002 0.148998 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-Rb",
"density": 3.319808711307963,
"density_atomic": 0.0403605807416906,
"volume": 247.76650425325687,
"volume_molar": 14.920847642262515,
"formula_full": "Rb2 Fe2 Cl6",
"formula_reduced": "RbFeCl3",
"formula_anonymous": "ABC3",
"energy": -45.15008522,
"energy_per_atom": -4.5150085220000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.46608522,
"band_gap": 0.3601999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.573000Z",
"spacegroup": 194
},
{
"id": "mp-505085",
"created_at": "2022-09-04T14:43:16.301824Z",
"structure_string": "Na4 Cu4 F12\n1.0\n5.628708 0.000000 0.000000\n0.000000 5.439406 0.000000\n0.000000 5.369591 7.817733\nNa Cu F\n4 4 12\ndirect\n0.555802 0.269968 0.246087 Na\n0.444198 0.730032 0.753913 Na\n0.055802 0.730032 0.253913 Na\n0.944198 0.269968 0.746087 Na\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.291347 0.647813 0.050706 F\n0.708653 0.352187 0.949294 F\n0.205490 0.262300 0.941897 F\n0.794510 0.737700 0.058103 F\n0.294510 0.262300 0.441897 F\n0.705490 0.737700 0.558103 F\n0.208653 0.647813 0.550706 F\n0.791347 0.352187 0.449294 F\n0.966006 0.146486 0.254107 F\n0.033994 0.853514 0.745893 F\n0.466006 0.853514 0.245893 F\n0.533994 0.146486 0.754107 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cu",
"F"
],
"chemical_system": "Cu-F-Na",
"density": 3.9830311814842223,
"density_atomic": 0.08355817894445713,
"volume": 239.35418713821443,
"volume_molar": 7.2071230322085444,
"formula_full": "Na4 Cu4 F12",
"formula_reduced": "NaCuF3",
"formula_anonymous": "ABC3",
"energy": -90.66245167,
"energy_per_atom": -4.5331225835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.11845167000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.136000Z",
"spacegroup": 14
}
]
}