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=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=57",
"results": [
{
"id": "mp-1100414",
"created_at": "2022-09-04T14:40:23.599568Z",
"structure_string": "V1 Si1 Rh1\n1.0\n0.000000 2.860791 2.860791\n2.860791 0.000000 2.860791\n2.860791 2.860791 0.000000\nV Si Rh\n1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 3,
"nelements": 3,
"elements": [
"V",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-V",
"density": 6.45165293593962,
"density_atomic": 0.0640667755266195,
"volume": 46.826143119275784,
"volume_molar": 9.399787503739475,
"formula_full": "V1 Si1 Rh1",
"formula_reduced": "VSiRh",
"formula_anonymous": "ABC",
"energy": -23.44695822,
"energy_per_atom": -7.81565274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.44695822,
"band_gap": 0.2491000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.724000Z",
"spacegroup": 216
},
{
"id": "mp-864998",
"created_at": "2022-09-04T14:40:23.607763Z",
"structure_string": "Ca1 Pu1 Rh2\n1.0\n0.000000 3.383922 3.383922\n3.383922 0.000000 3.383922\n3.383922 3.383922 0.000000\nCa Pu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Pu",
"Rh"
],
"chemical_system": "Ca-Pu-Rh",
"density": 10.49677185318559,
"density_atomic": 0.05161417190207149,
"volume": 77.4980950501206,
"volume_molar": 11.667610925592138,
"formula_full": "Ca1 Pu1 Rh2",
"formula_reduced": "CaPuRh2",
"formula_anonymous": "ABC2",
"energy": -30.80755736,
"energy_per_atom": -7.70188934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.80755736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5007515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.167000Z",
"spacegroup": 225
},
{
"id": "mp-5351",
"created_at": "2022-09-04T14:40:23.612258Z",
"structure_string": "Tb1 Ge2 Pd2\n1.0\n-2.138162 2.138162 5.110539\n2.138162 -2.138162 5.110539\n2.138162 2.138162 -5.110539\nTb Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.619573 0.619573 0.000000 Ge\n0.380427 0.380427 0.000000 Ge\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Tb",
"density": 9.18691762378609,
"density_atomic": 0.05350102374973846,
"volume": 93.456155594115,
"volume_molar": 11.25612247752444,
"formula_full": "Tb1 Ge2 Pd2",
"formula_reduced": "Tb(GePd)2",
"formula_anonymous": "AB2C2",
"energy": -28.27972481,
"energy_per_atom": -5.655944962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.27972481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.255000Z",
"spacegroup": 139
},
{
"id": "mp-756027",
"created_at": "2022-09-04T14:40:23.586304Z",
"structure_string": "Li4 Cr1 W3 O12\n1.0\n8.636721 0.000000 0.000000\n0.000000 5.022654 0.000000\n0.000000 0.033795 5.147254\nLi Cr W O\n4 1 3 12\ndirect\n0.299356 0.000000 0.000000 Li\n0.161244 0.500000 0.000000 Li\n0.692387 0.000000 0.500000 Li\n0.816080 0.500000 0.500000 Li\n0.903804 0.000000 0.000000 Cr\n0.392560 0.500000 0.500000 W\n0.604347 0.500000 0.000000 W\n0.074563 0.000000 0.500000 W\n0.741258 0.258013 0.849678 O\n0.417486 0.300379 0.822530 O\n0.075454 0.198799 0.820245 O\n0.572351 0.707133 0.685351 O\n0.913986 0.795898 0.669340 O\n0.236754 0.754717 0.638677 O\n0.236754 0.245283 0.361323 O\n0.913986 0.204102 0.330660 O\n0.572351 0.292867 0.314649 O\n0.075454 0.801201 0.179755 O\n0.417486 0.699621 0.177470 O\n0.741258 0.741987 0.150322 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-W",
"density": 6.1225898265150445,
"density_atomic": 0.08957199432596273,
"volume": 223.284076127832,
"volume_molar": 6.7232406795418,
"formula_full": "Li4 Cr1 W3 O12",
"formula_reduced": "Li4Cr(WO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -161.44497471,
"energy_per_atom": -8.0722487355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.88797471,
"band_gap": 2.2378,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.784000Z",
"spacegroup": 3
},
{
"id": "mp-1185759",
"created_at": "2022-09-04T14:40:23.637303Z",
"structure_string": "Mg17 Al11 Tl1\n1.0\n7.477016 5.322350 0.000000\n-7.477016 5.322350 0.000000\n0.000000 5.280191 7.539536\nMg Al Tl\n17 11 1\ndirect\n0.994779 0.994779 0.345161 Mg\n0.602107 0.602107 0.715182 Mg\n0.340539 0.340539 0.663619 Mg\n0.003892 0.003892 0.998437 Mg\n0.304747 0.304747 0.287366 Mg\n0.686029 0.390579 0.998284 Mg\n0.000532 0.683665 0.604617 Mg\n0.599226 0.278670 0.404252 Mg\n0.007593 0.659174 0.994418 Mg\n0.713322 0.317716 0.682620 Mg\n0.397897 0.997637 0.316725 Mg\n0.997637 0.397897 0.316725 Mg\n0.317716 0.713322 0.682620 Mg\n0.659174 0.007593 0.994418 Mg\n0.278670 0.599226 0.404252 Mg\n0.683665 0.000532 0.604617 Mg\n0.390579 0.686029 0.998284 Mg\n0.826975 0.826975 0.797674 Al\n0.366434 0.184739 0.001373 Al\n0.189095 0.002212 0.633140 Al\n0.823709 0.635890 0.371343 Al\n0.366864 0.002931 0.815872 Al\n0.181412 0.816670 0.184882 Al\n0.816670 0.181412 0.184882 Al\n0.002931 0.366864 0.815872 Al\n0.635890 0.823709 0.371343 Al\n0.002212 0.189095 0.633140 Al\n0.184739 0.366434 0.001373 Al\n0.624960 0.624960 0.177514 Tl\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Tl"
],
"chemical_system": "Al-Mg-Tl",
"density": 2.530244226278275,
"density_atomic": 0.04832720099268237,
"volume": 600.0761352678202,
"volume_molar": 12.461182597584875,
"formula_full": "Mg17 Al11 Tl1",
"formula_reduced": "Mg17Al11Tl",
"formula_anonymous": "AB11C17",
"energy": -71.19509061,
"energy_per_atom": -2.4550031244827584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.19509061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.151000Z",
"spacegroup": 8
},
{
"id": "mp-752429",
"created_at": "2022-09-04T14:40:24.173734Z",
"structure_string": "Sc4 Tl4 O12\n1.0\n5.518153 0.000000 0.000000\n0.000000 5.681516 0.000000\n0.000000 0.000000 8.177845\nSc Tl O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.019466 0.947243 0.750000 Tl\n0.480534 0.447243 0.750000 Tl\n0.519466 0.552757 0.250000 Tl\n0.980534 0.052757 0.250000 Tl\n0.122355 0.436564 0.250000 O\n0.188966 0.192060 0.565898 O\n0.188966 0.192060 0.934102 O\n0.311034 0.692060 0.565898 O\n0.311034 0.692060 0.934102 O\n0.377645 0.936564 0.250000 O\n0.622355 0.063436 0.750000 O\n0.688966 0.307940 0.065898 O\n0.688966 0.307940 0.434102 O\n0.811034 0.807940 0.065898 O\n0.811034 0.807940 0.434102 O\n0.877645 0.563436 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Tl",
"O"
],
"chemical_system": "O-Sc-Tl",
"density": 7.7030337220526865,
"density_atomic": 0.07800692327486015,
"volume": 256.387499472698,
"volume_molar": 7.720008054645065,
"formula_full": "Sc4 Tl4 O12",
"formula_reduced": "ScTlO3",
"formula_anonymous": "ABC3",
"energy": -143.30761638,
"energy_per_atom": -7.165380819000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.06361638,
"band_gap": 0.9279999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.295000Z",
"spacegroup": 62
},
{
"id": "mp-1516651",
"created_at": "2022-09-04T14:40:24.183385Z",
"structure_string": "Ba4 Sr4 In4 Bi4 O24\n1.0\n8.503644 0.000000 0.000000\n0.000000 8.529757 0.000000\n0.000000 0.000000 8.494863\nBa Sr In Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.250000 In\n0.750000 0.250000 0.750000 In\n0.250000 0.750000 0.750000 In\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.997813 0.223126 0.277663 O\n0.002187 0.776874 0.277663 O\n0.002187 0.223126 0.722337 O\n0.997813 0.776874 0.722337 O\n0.282509 0.997292 0.212617 O\n0.282509 0.002708 0.787383 O\n0.717491 0.002708 0.212617 O\n0.717491 0.997292 0.787383 O\n0.213630 0.285149 0.997648 O\n0.786370 0.285149 0.002352 O\n0.213630 0.714851 0.002352 O\n0.786370 0.714851 0.997648 O\n0.502187 0.276874 0.222337 O\n0.497813 0.723126 0.222337 O\n0.497813 0.276874 0.777663 O\n0.502187 0.723126 0.777663 O\n0.217491 0.502708 0.287383 O\n0.217491 0.497292 0.712617 O\n0.782509 0.497292 0.287383 O\n0.782509 0.502708 0.712617 O\n0.286370 0.214851 0.502352 O\n0.713630 0.214851 0.497648 O\n0.286370 0.785149 0.497648 O\n0.713630 0.785149 0.502352 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-In-O-Sr",
"density": 6.950192086099462,
"density_atomic": 0.06491751436930754,
"volume": 616.1665366983254,
"volume_molar": 9.276604038997554,
"formula_full": "Ba4 Sr4 In4 Bi4 O24",
"formula_reduced": "BaSrInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -251.57582309,
"energy_per_atom": -6.28939557725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.08782309,
"band_gap": 0.4186999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.869000Z",
"spacegroup": 48
},
{
"id": "mp-30350",
"created_at": "2022-09-04T14:40:24.185555Z",
"structure_string": "Li2 Ag1 Sn1\n1.0\n0.000000 3.270104 3.270104\n3.270104 0.000000 3.270104\n3.270104 3.270104 0.000000\nLi Ag Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ag",
"Sn"
],
"chemical_system": "Ag-Li-Sn",
"density": 5.709230946606765,
"density_atomic": 0.0571933191500225,
"volume": 69.93823858181216,
"volume_molar": 10.52944793115339,
"formula_full": "Li2 Ag1 Sn1",
"formula_reduced": "Li2AgSn",
"formula_anonymous": "ABC2",
"energy": -11.9262763,
"energy_per_atom": -2.981569075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.9262763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.823000Z",
"spacegroup": 225
},
{
"id": "mp-20177",
"created_at": "2022-09-04T14:40:24.193271Z",
"structure_string": "Pu1 Fe2 Si2\n1.0\n-1.958564 1.958564 4.699776\n1.958564 -1.958564 4.699776\n1.958564 1.958564 -4.699776\nPu Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.371431 0.371431 0.000000 Si\n0.628569 0.628569 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Fe",
"Si"
],
"chemical_system": "Fe-Pu-Si",
"density": 9.483902521134189,
"density_atomic": 0.0693357661397002,
"volume": 72.11285427964869,
"volume_molar": 8.685475181548258,
"formula_full": "Pu1 Fe2 Si2",
"formula_reduced": "Pu(FeSi)2",
"formula_anonymous": "AB2C2",
"energy": -42.92540455999999,
"energy_per_atom": -8.585080911999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.06740456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0430925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.625000Z",
"spacegroup": 139
},
{
"id": "mp-556578",
"created_at": "2022-09-04T14:40:24.213971Z",
"structure_string": "Cd8 I16 O48\n1.0\n5.597489 0.000000 0.000000\n0.000000 11.348237 0.000000\n0.000000 0.000000 17.879559\nCd I O\n8 16 48\ndirect\n0.273366 0.632083 0.111491 Cd\n0.219669 0.849157 0.940703 Cd\n0.780331 0.349157 0.059297 Cd\n0.726634 0.632083 0.611491 Cd\n0.273366 0.132083 0.388509 Cd\n0.726634 0.132083 0.888509 Cd\n0.780331 0.849157 0.440703 Cd\n0.219669 0.349157 0.559297 Cd\n0.271702 0.376291 0.197201 I\n0.320673 0.363234 0.890784 I\n0.785323 0.607062 0.969901 I\n0.197718 0.621185 0.776716 I\n0.679327 0.863234 0.109216 I\n0.728298 0.376291 0.697201 I\n0.728298 0.876291 0.802799 I\n0.785323 0.107062 0.530099 I\n0.197718 0.121185 0.723284 I\n0.214677 0.607062 0.469901 I\n0.802282 0.121185 0.223284 I\n0.320673 0.863234 0.609216 I\n0.271702 0.876291 0.302799 I\n0.802282 0.621185 0.276716 I\n0.679327 0.363234 0.390784 I\n0.214677 0.107062 0.030099 I\n0.485198 0.795068 0.850252 O\n0.111963 0.434134 0.113698 O\n0.576882 0.518378 0.711017 O\n0.460209 0.801489 0.523377 O\n0.989482 0.691001 0.351079 O\n0.576882 0.018378 0.788983 O\n0.964907 0.693185 0.515454 O\n0.937756 0.465357 0.958030 O\n0.989482 0.191001 0.148921 O\n0.514802 0.795068 0.350252 O\n0.010518 0.191001 0.648921 O\n0.464380 0.290160 0.326583 O\n0.937756 0.965357 0.541970 O\n0.539791 0.801489 0.023376 O\n0.960335 0.183478 0.304258 O\n0.888037 0.934134 0.886302 O\n0.039665 0.183478 0.804258 O\n0.464380 0.790160 0.173417 O\n0.039665 0.683478 0.695742 O\n0.960335 0.683478 0.195742 O\n0.443799 0.512982 0.890732 O\n0.535620 0.290160 0.826583 O\n0.535620 0.790160 0.673417 O\n0.625610 0.053344 0.445886 O\n0.077153 0.470012 0.779178 O\n0.556201 0.012982 0.109268 O\n0.556201 0.512982 0.390732 O\n0.443799 0.012982 0.609268 O\n0.625610 0.553344 0.054114 O\n0.374390 0.553344 0.554114 O\n0.010518 0.691001 0.851079 O\n0.111963 0.934134 0.386302 O\n0.964907 0.193185 0.984546 O\n0.035093 0.193185 0.484546 O\n0.374390 0.053344 0.945886 O\n0.922847 0.470012 0.279178 O\n0.035093 0.693185 0.015454 O\n0.062244 0.965357 0.041970 O\n0.077153 0.970012 0.720822 O\n0.423118 0.018378 0.288983 O\n0.423118 0.518378 0.211017 O\n0.922847 0.970012 0.220822 O\n0.485198 0.295068 0.649748 O\n0.539791 0.301489 0.476623 O\n0.514802 0.295068 0.149748 O\n0.888037 0.434134 0.613698 O\n0.460209 0.301489 0.976623 O\n0.062244 0.465357 0.458030 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"I",
"O"
],
"chemical_system": "Cd-I-O",
"density": 5.406372061651161,
"density_atomic": 0.06339486010101117,
"volume": 1135.7387631312333,
"volume_molar": 9.499414858561924,
"formula_full": "Cd8 I16 O48",
"formula_reduced": "Cd(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -342.4420837,
"energy_per_atom": -4.756140051388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.4660837,
"band_gap": 3.2417,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.184000Z",
"spacegroup": 29
},
{
"id": "mp-1102516",
"created_at": "2022-09-04T14:40:24.277064Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n2.210615 -8.978438 0.000000\n2.210615 8.978438 0.000000\n0.000000 0.000000 9.607741\nK Hg Br O\n2 2 6 2\ndirect\n0.261878 0.738122 0.856423 K\n0.738122 0.261878 0.356423 K\n0.996198 0.003802 0.717828 Hg\n0.003802 0.996198 0.217828 Hg\n0.113898 0.886102 0.524076 Br\n0.886102 0.113898 0.024076 Br\n0.858114 0.141886 0.641116 Br\n0.141886 0.858114 0.141116 Br\n0.458974 0.541026 0.367727 Br\n0.541026 0.458974 0.867727 Br\n0.211156 0.788844 0.570830 O\n0.788844 0.211156 0.070830 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-K-O",
"density": 4.313895783312154,
"density_atomic": 0.03146415426580275,
"volume": 381.3863833308994,
"volume_molar": 19.139687369716615,
"formula_full": "K2 Hg2 Br6 O2",
"formula_reduced": "KHgBr3O",
"formula_anonymous": "ABCD3",
"energy": -31.355051999999997,
"energy_per_atom": -2.6129209999999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.981052,
"band_gap": 0.7111000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.247000Z",
"spacegroup": 36
},
{
"id": "mp-26432",
"created_at": "2022-09-04T14:40:21.494490Z",
"structure_string": "Co2 P8 O24\n1.0\n6.853358 4.828586 0.000000\n-6.853358 4.828586 0.000000\n0.000000 1.606553 7.498748\nCo P O\n2 8 24\ndirect\n0.131743 0.868257 0.250000 Co\n0.868257 0.131743 0.750000 Co\n0.563946 0.242314 0.627443 P\n0.798432 0.952767 0.164902 P\n0.201568 0.047233 0.835098 P\n0.047233 0.201568 0.335098 P\n0.436054 0.757686 0.372557 P\n0.952767 0.798432 0.664902 P\n0.757686 0.436054 0.872557 P\n0.242314 0.563946 0.127443 P\n0.667020 0.390707 0.061878 O\n0.332980 0.609293 0.938122 O\n0.122748 0.877252 0.750000 O\n0.609293 0.332980 0.438122 O\n0.001671 0.264764 0.502196 O\n0.079442 0.144718 0.842340 O\n0.890886 0.357358 0.818209 O\n0.264764 0.001671 0.002196 O\n0.391056 0.608944 0.250000 O\n0.842296 0.639829 0.819429 O\n0.608944 0.391056 0.750000 O\n0.877252 0.122748 0.250000 O\n0.735236 0.998329 0.997804 O\n0.998329 0.735236 0.497804 O\n0.144718 0.079442 0.342340 O\n0.920558 0.855282 0.157660 O\n0.109114 0.642642 0.181791 O\n0.855282 0.920558 0.657660 O\n0.357358 0.890886 0.318209 O\n0.360171 0.157704 0.680571 O\n0.642642 0.109114 0.681791 O\n0.157704 0.360171 0.180571 O\n0.639829 0.842296 0.319429 O\n0.390707 0.667020 0.561878 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.508192781335402,
"density_atomic": 0.06850728756705327,
"volume": 496.2975649374766,
"volume_molar": 8.790511161466837,
"formula_full": "Co2 P8 O24",
"formula_reduced": "Co(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -251.74032017,
"energy_per_atom": -7.4041270638235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.97632017,
"band_gap": 0.2670999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0027996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.102000Z",
"spacegroup": 15
}
]
}