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=-formation_energy&page=10124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10122",
"results": [
{
"id": "mp-754699",
"created_at": "2022-09-04T14:46:55.317838Z",
"structure_string": "Na4 Ti8 O12\n1.0\n2.578012 -4.465248 0.000000\n2.578012 4.465248 0.000000\n0.000000 0.000000 10.479209\nNa Ti O\n4 8 12\ndirect\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.666704 0.750000 Ti\n0.333296 0.000000 0.250000 Ti\n0.000000 0.333296 0.250000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333296 0.333296 0.750000 Ti\n0.666704 0.000000 0.750000 Ti\n0.666704 0.666704 0.250000 Ti\n0.000000 0.685040 0.127264 O\n0.000000 0.685040 0.372736 O\n0.000000 0.314960 0.627264 O\n0.000000 0.314960 0.872736 O\n0.314960 0.000000 0.627264 O\n0.314960 0.000000 0.872736 O\n0.685040 0.000000 0.127264 O\n0.685040 0.000000 0.372736 O\n0.314960 0.314960 0.127264 O\n0.314960 0.314960 0.372736 O\n0.685040 0.685040 0.627264 O\n0.685040 0.685040 0.872736 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 4.590002301101812,
"density_atomic": 0.09947689584600154,
"volume": 241.2620518150665,
"volume_molar": 6.0538084836531,
"formula_full": "Na4 Ti8 O12",
"formula_reduced": "NaTi2O3",
"formula_anonymous": "AB2C3",
"energy": -193.9389624,
"energy_per_atom": -8.0807901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.6949624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0547072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.902000Z",
"spacegroup": 193
},
{
"id": "mp-1096692",
"created_at": "2022-09-04T14:46:55.322345Z",
"structure_string": "Sr2 Zn1 Ga1\n1.0\n-6.302548 6.510251 8.885147\n6.302548 -6.510251 8.885147\n6.302548 6.510251 -8.885147\nSr Zn Ga\n2 1 1\ndirect\n0.732858 0.000000 0.732858 Sr\n0.267142 0.000000 0.267142 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Ga"
],
"chemical_system": "Ga-Sr-Zn",
"density": 0.3534216325481737,
"density_atomic": 0.0027429727160563624,
"volume": 1458.2718874983545,
"volume_molar": 219.54796432164937,
"formula_full": "Sr2 Zn1 Ga1",
"formula_reduced": "Sr2ZnGa",
"formula_anonymous": "ABC2",
"energy": -2.82765398,
"energy_per_atom": -0.706913495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.82765398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8295998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.268000Z",
"spacegroup": 71
},
{
"id": "mp-640047",
"created_at": "2022-09-04T14:46:55.323183Z",
"structure_string": "Mn8 Ge4 Se16\n1.0\n6.401432 0.000000 0.000000\n0.000000 7.669885 0.000000\n0.000000 0.000000 13.201312\nMn Ge Se\n8 4 16\ndirect\n0.502104 0.250000 0.766535 Mn\n0.997896 0.250000 0.266535 Mn\n0.002104 0.750000 0.733465 Mn\n0.000000 0.000000 0.000000 Mn\n0.497896 0.750000 0.233465 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.415609 0.250000 0.088619 Ge\n0.915609 0.750000 0.411381 Ge\n0.084391 0.250000 0.588619 Ge\n0.584391 0.750000 0.911381 Ge\n0.763433 0.996015 0.830978 Se\n0.742728 0.750000 0.577608 Se\n0.799927 0.250000 0.091657 Se\n0.736567 0.503985 0.330978 Se\n0.299927 0.750000 0.408343 Se\n0.736567 0.996015 0.330978 Se\n0.757272 0.750000 0.077608 Se\n0.700073 0.250000 0.591657 Se\n0.242728 0.250000 0.922392 Se\n0.200073 0.750000 0.908343 Se\n0.257272 0.250000 0.422392 Se\n0.236567 0.496015 0.169022 Se\n0.236567 0.003985 0.169022 Se\n0.763433 0.503985 0.830978 Se\n0.263433 0.496015 0.669022 Se\n0.263433 0.003985 0.669022 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"Se"
],
"chemical_system": "Ge-Mn-Se",
"density": 5.106999019316381,
"density_atomic": 0.04319912469875395,
"volume": 648.1612809346492,
"volume_molar": 13.940423103465578,
"formula_full": "Mn8 Ge4 Se16",
"formula_reduced": "Mn2GeSe4",
"formula_anonymous": "AB2C4",
"energy": -164.52853965999998,
"energy_per_atom": -5.876019273571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.97653966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.1684703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.443000Z",
"spacegroup": 62
},
{
"id": "mp-1201113",
"created_at": "2022-09-04T14:46:55.351512Z",
"structure_string": "Co4 Br12 N20\n1.0\n0.000000 0.000000 -6.366954\n0.000000 -7.699344 0.000000\n-18.406733 0.000000 0.000000\nCo Br N\n4 12 20\ndirect\n0.230931 0.750000 0.132610 Co\n0.269069 0.750000 0.632610 Co\n0.769069 0.250000 0.867390 Co\n0.730931 0.250000 0.367390 Co\n0.458898 0.750000 0.848090 Br\n0.041102 0.750000 0.348090 Br\n0.541102 0.250000 0.151910 Br\n0.958898 0.250000 0.651910 Br\n0.707228 0.537477 0.665282 Br\n0.792772 0.962523 0.165282 Br\n0.292772 0.037477 0.334718 Br\n0.207228 0.462523 0.834718 Br\n0.292772 0.462523 0.334718 Br\n0.207228 0.037477 0.834718 Br\n0.707228 0.962523 0.665282 Br\n0.792772 0.537477 0.165282 Br\n0.215031 0.750000 0.011472 N\n0.284969 0.750000 0.511472 N\n0.784969 0.250000 0.988528 N\n0.715031 0.250000 0.488528 N\n0.951475 0.750000 0.163058 N\n0.548525 0.750000 0.663058 N\n0.048525 0.250000 0.836942 N\n0.451475 0.250000 0.336942 N\n0.424215 0.750000 0.185138 N\n0.075785 0.750000 0.685138 N\n0.575785 0.250000 0.814862 N\n0.924215 0.250000 0.314862 N\n0.261692 0.884762 0.052124 N\n0.238308 0.615238 0.552124 N\n0.738308 0.384762 0.947876 N\n0.761692 0.115238 0.447876 N\n0.738308 0.115238 0.947876 N\n0.761692 0.384762 0.447876 N\n0.261692 0.615238 0.052124 N\n0.238308 0.884762 0.552124 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N",
"density": 2.713907127053835,
"density_atomic": 0.03989701021617221,
"volume": 902.3232519164417,
"volume_molar": 15.094215650171533,
"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
"formula_anonymous": "AB3C5",
"energy": -183.34131602,
"energy_per_atom": -5.092814333888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.12131602,
"band_gap": 0.3681000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0010611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.389000Z",
"spacegroup": 62
},
{
"id": "mp-1094439",
"created_at": "2022-09-04T14:46:55.389220Z",
"structure_string": "Mg2 Zn4\n1.0\n1.477058 -7.403229 0.000000\n1.477058 7.403229 0.000000\n0.000000 0.000000 4.642417\nMg Zn\n2 4\ndirect\n0.438381 0.561619 0.250000 Mg\n0.561619 0.438381 0.750000 Mg\n0.117271 0.882729 0.250000 Zn\n0.772389 0.227611 0.250000 Zn\n0.227611 0.772389 0.750000 Zn\n0.882729 0.117271 0.750000 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 5.0741396092922795,
"density_atomic": 0.05909603922102347,
"volume": 101.5296469795474,
"volume_molar": 10.190430423732387,
"formula_full": "Mg2 Zn4",
"formula_reduced": "MgZn2",
"formula_anonymous": "AB2",
"energy": -8.5984498,
"energy_per_atom": -1.4330749666666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.5984498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.470000Z",
"spacegroup": 63
},
{
"id": "mp-1079822",
"created_at": "2022-09-04T14:46:55.419228Z",
"structure_string": "Hf4 In2 Pd4\n1.0\n7.527888 0.000000 0.000000\n0.000000 7.527888 0.000000\n0.000000 0.000000 3.400841\nHf In Pd\n4 2 4\ndirect\n0.168233 0.331767 0.000000 Hf\n0.831767 0.668233 0.000000 Hf\n0.668233 0.168233 0.000000 Hf\n0.331767 0.831767 0.000000 Hf\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.370280 0.129720 0.500000 Pd\n0.629720 0.870280 0.500000 Pd\n0.870280 0.370280 0.500000 Pd\n0.129720 0.629720 0.500000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Hf",
"In",
"Pd"
],
"chemical_system": "Hf-In-Pd",
"density": 11.797974896544734,
"density_atomic": 0.05188805290861145,
"volume": 192.72259102904937,
"volume_molar": 11.606025708088486,
"formula_full": "Hf4 In2 Pd4",
"formula_reduced": "Hf2InPd2",
"formula_anonymous": "AB2C2",
"energy": -72.40223938,
"energy_per_atom": -7.240223938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.40223938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.017000Z",
"spacegroup": 127
},
{
"id": "mp-971720",
"created_at": "2022-09-04T14:46:59.546759Z",
"structure_string": "Zn1 Ga3\n1.0\n4.161218 0.000000 0.000000\n0.000000 4.161218 0.000000\n0.000000 0.000000 4.161218\nZn Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"Ga"
],
"chemical_system": "Ga-Zn",
"density": 6.327809985998714,
"density_atomic": 0.05551349700469352,
"volume": 72.05454917858644,
"volume_molar": 10.848065938794747,
"formula_full": "Zn1 Ga3",
"formula_reduced": "ZnGa3",
"formula_anonymous": "AB3",
"energy": -10.1999355,
"energy_per_atom": -2.549983875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.1999355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.547000Z",
"spacegroup": 221
},
{
"id": "mp-1226513",
"created_at": "2022-09-04T14:46:59.557809Z",
"structure_string": "Ce1 Ga3 Pd1\n1.0\n4.311327 0.000000 0.000000\n0.000000 4.311327 0.000000\n2.155663 2.155663 5.300371\nCe Ga Pd\n1 3 1\ndirect\n0.983507 0.983507 0.032986 Ce\n0.746544 0.246544 0.506912 Ga\n0.246544 0.746544 0.506912 Ga\n0.396749 0.396749 0.206502 Ga\n0.626656 0.626656 0.746689 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Pd"
],
"chemical_system": "Ce-Ga-Pd",
"density": 7.680768828928758,
"density_atomic": 0.050750673186396866,
"volume": 98.52086063244955,
"volume_molar": 11.866129810499077,
"formula_full": "Ce1 Ga3 Pd1",
"formula_reduced": "CeGa3Pd",
"formula_anonymous": "ABC3",
"energy": -23.56305531,
"energy_per_atom": -4.712611062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.56305531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3887965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.070000Z",
"spacegroup": 107
},
{
"id": "mp-1028149",
"created_at": "2022-09-04T14:46:59.642929Z",
"structure_string": "Ca1 Mg14 B1\n1.0\n6.483655 0.192879 0.000000\n-3.074789 5.325690 0.000000\n0.000000 0.000000 10.293548\nCa Mg B\n1 14 1\ndirect\n0.128433 0.314216 0.125000 Ca\n0.169033 0.334516 0.625000 Mg\n0.158601 0.829300 0.625000 Mg\n0.615795 0.296059 0.125000 Mg\n0.662571 0.336128 0.625000 Mg\n0.615795 0.819734 0.125000 Mg\n0.662571 0.826442 0.625000 Mg\n0.336456 0.163084 0.374119 Mg\n0.336456 0.163084 0.875881 Mg\n0.336456 0.673373 0.374119 Mg\n0.336456 0.673373 0.875881 Mg\n0.829886 0.164944 0.387862 Mg\n0.829886 0.164944 0.862138 Mg\n0.857187 0.678594 0.345542 Mg\n0.857187 0.678594 0.904458 Mg\n0.267232 0.883616 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"B"
],
"chemical_system": "B-Ca-Mg",
"density": 1.796576611009869,
"density_atomic": 0.04425509725247931,
"volume": 361.54027430373867,
"volume_molar": 13.607790139163285,
"formula_full": "Ca1 Mg14 B1",
"formula_reduced": "CaMg14B",
"formula_anonymous": "ABC14",
"energy": -28.59651392,
"energy_per_atom": -1.78728212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.59651392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.917000Z",
"spacegroup": 38
},
{
"id": "mp-22035",
"created_at": "2022-09-04T14:46:59.684595Z",
"structure_string": "K2 Fe4 S6\n1.0\n4.413859 -5.637612 0.000000\n4.413859 5.637612 0.000000\n0.000000 0.000000 5.157325\nK Fe S\n2 4 6\ndirect\n0.673754 0.326246 0.750000 K\n0.326246 0.673754 0.250000 K\n0.856083 0.856083 0.000000 Fe\n0.143917 0.143917 0.500000 Fe\n0.143917 0.143917 0.000000 Fe\n0.856083 0.856083 0.500000 Fe\n0.384568 0.172828 0.250000 S\n0.615432 0.827172 0.750000 S\n0.172828 0.384568 0.750000 S\n0.892173 0.107827 0.250000 S\n0.107827 0.892173 0.750000 S\n0.827172 0.615432 0.250000 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Fe",
"S"
],
"chemical_system": "Fe-K-S",
"density": 3.195792312603562,
"density_atomic": 0.046753390580356026,
"volume": 256.6658770849004,
"volume_molar": 12.880650334117739,
"formula_full": "K2 Fe4 S6",
"formula_reduced": "KFe2S3",
"formula_anonymous": "AB2C3",
"energy": -72.05934501,
"energy_per_atom": -6.0049454175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.04134501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6015417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.382000Z",
"spacegroup": 63
},
{
"id": "mp-989466",
"created_at": "2022-09-04T14:46:55.335849Z",
"structure_string": "B8 C12 N24\n1.0\n2.178900 9.727440 0.000000\n-2.178900 9.727440 0.000000\n0.000000 1.085838 6.878990\nB C N\n8 12 24\ndirect\n0.631804 0.994332 0.031915 B\n0.733659 0.388275 0.446352 B\n0.611725 0.266341 0.053648 B\n0.388275 0.733659 0.946352 B\n0.994332 0.631804 0.531915 B\n0.368196 0.005668 0.968085 B\n0.266341 0.611725 0.553648 B\n0.005668 0.368196 0.468085 B\n0.808217 0.097875 0.688840 C\n0.118585 0.460247 0.216891 C\n0.184561 0.563734 0.916311 C\n0.436266 0.815439 0.583689 C\n0.563734 0.184561 0.416311 C\n0.881415 0.539753 0.783109 C\n0.539753 0.881415 0.283109 C\n0.815439 0.436266 0.083689 C\n0.902125 0.191783 0.811160 C\n0.460247 0.118585 0.716891 C\n0.097875 0.808217 0.188840 C\n0.191783 0.902125 0.311160 C\n0.969163 0.664352 0.036612 N\n0.470235 0.218691 0.864269 N\n0.934668 0.243689 0.284233 N\n0.193934 0.861042 0.117953 N\n0.065332 0.756311 0.715767 N\n0.756311 0.065332 0.215767 N\n0.280278 0.571097 0.042641 N\n0.579960 0.885159 0.821626 N\n0.571097 0.280278 0.542641 N\n0.861042 0.193934 0.617953 N\n0.420040 0.114841 0.178374 N\n0.428903 0.719722 0.457359 N\n0.114841 0.420040 0.678374 N\n0.664352 0.969163 0.536612 N\n0.806066 0.138958 0.882047 N\n0.218691 0.470235 0.364269 N\n0.781309 0.529765 0.635731 N\n0.243689 0.934668 0.784233 N\n0.335648 0.030837 0.463388 N\n0.719722 0.428903 0.957359 N\n0.885159 0.579960 0.321626 N\n0.138958 0.806066 0.382047 N\n0.030837 0.335648 0.963388 N\n0.529765 0.781309 0.135731 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"B",
"C",
"N"
],
"chemical_system": "B-C-N",
"density": 3.227534813709635,
"density_atomic": 0.1508905852877947,
"volume": 291.60202351974766,
"volume_molar": 3.9910646171289796,
"formula_full": "B8 C12 N24",
"formula_reduced": "B2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -358.24782821,
"energy_per_atom": -8.141996095681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.58382821,
"band_gap": 1.9254999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.310000Z",
"spacegroup": 15
},
{
"id": "mp-695866",
"created_at": "2022-09-04T14:46:55.338810Z",
"structure_string": "Be4 H32 N8 F16\n1.0\n5.855440 0.000000 0.000000\n0.000000 7.989255 0.000000\n0.000000 0.000000 11.054891\nBe H N F\n4 32 8 16\ndirect\n0.250000 0.943682 0.161286 Be\n0.250000 0.443682 0.338714 Be\n0.750000 0.056318 0.838714 Be\n0.750000 0.556318 0.661286 Be\n0.250000 0.546115 0.084812 H\n0.250000 0.046115 0.415188 H\n0.750000 0.453885 0.915188 H\n0.750000 0.953885 0.584812 H\n0.250000 0.240829 0.146905 H\n0.250000 0.740829 0.353095 H\n0.750000 0.759171 0.853095 H\n0.750000 0.259171 0.646905 H\n0.112472 0.158038 0.031494 H\n0.387528 0.658038 0.468506 H\n0.612472 0.841962 0.968506 H\n0.887528 0.341962 0.531494 H\n0.887528 0.841962 0.968506 H\n0.612472 0.341962 0.531494 H\n0.387528 0.158038 0.031494 H\n0.112472 0.658038 0.468506 H\n0.250000 0.502258 0.719545 H\n0.250000 0.002258 0.780455 H\n0.750000 0.497742 0.280455 H\n0.750000 0.997742 0.219545 H\n0.250000 0.488563 0.873319 H\n0.250000 0.988563 0.626681 H\n0.750000 0.511437 0.126681 H\n0.750000 0.011437 0.373319 H\n0.107780 0.344102 0.793799 H\n0.392220 0.844102 0.706201 H\n0.607780 0.655898 0.206201 H\n0.892220 0.155898 0.293799 H\n0.892220 0.655898 0.206201 H\n0.607780 0.155898 0.293799 H\n0.392220 0.344102 0.793799 H\n0.107780 0.844102 0.706201 H\n0.250000 0.141141 0.088522 N\n0.250000 0.641141 0.411478 N\n0.750000 0.858859 0.911478 N\n0.750000 0.358859 0.588522 N\n0.250000 0.420334 0.791540 N\n0.250000 0.920334 0.708460 N\n0.750000 0.579666 0.208460 N\n0.750000 0.079666 0.291540 N\n0.024055 0.349904 0.363739 F\n0.475945 0.849904 0.136261 F\n0.524055 0.650096 0.636261 F\n0.975945 0.150096 0.863739 F\n0.975945 0.650096 0.636261 F\n0.524055 0.150096 0.863739 F\n0.475945 0.349904 0.363739 F\n0.024055 0.849904 0.136261 F\n0.250000 0.979685 0.303597 F\n0.250000 0.479685 0.196403 F\n0.750000 0.020315 0.696403 F\n0.750000 0.520315 0.803597 F\n0.250000 0.588756 0.998280 F\n0.250000 0.088756 0.501720 F\n0.750000 0.411244 0.001720 F\n0.750000 0.911244 0.498280 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Be",
"H",
"N",
"F"
],
"chemical_system": "Be-F-H-N",
"density": 1.5551452398627585,
"density_atomic": 0.1160194940549922,
"volume": 517.1544703647866,
"volume_molar": 5.190628358666656,
"formula_full": "Be4 H32 N8 F16",
"formula_reduced": "BeH8(NF2)2",
"formula_anonymous": "AB2C4D8",
"energy": -310.84420775,
"energy_per_atom": -5.180736795833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.56420775,
"band_gap": 6.4265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.519000Z",
"spacegroup": 62
}
]
}