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=-decomposes_to&page=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=34",
"results": [
{
"id": "mp-1517464",
"created_at": "2022-09-04T14:42:43.743408Z",
"structure_string": "Na1 Zr1 Nb1 Sn1 O6\n1.0\n0.000000 -4.109671 -4.109671\n4.109671 0.000000 -4.109671\n4.109671 -4.109671 -0.000000\nNa Zr Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Sn\n0.755717 0.244283 0.244283 O\n0.244283 0.755717 0.755717 O\n0.755717 0.244283 0.755717 O\n0.244283 0.755717 0.244283 O\n0.755717 0.755717 0.244283 O\n0.244283 0.244283 0.755717 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Nb",
"Sn",
"O"
],
"chemical_system": "Na-Nb-O-Sn-Zr",
"density": 5.045821055575953,
"density_atomic": 0.07203587519281794,
"volume": 138.8197196637518,
"volume_molar": 8.359918920788534,
"formula_full": "Na1 Zr1 Nb1 Sn1 O6",
"formula_reduced": "NaZrNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -81.13099833,
"energy_per_atom": -8.113099833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.00899833,
"band_gap": 2.3496,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.626000Z",
"spacegroup": 216
},
{
"id": "mp-1215909",
"created_at": "2022-09-04T14:42:43.745562Z",
"structure_string": "Y1 Bi1 O2 F2\n1.0\n3.928474 0.000000 0.000000\n0.000000 3.928474 0.000000\n0.000000 0.000000 5.614813\nY Bi O F\n1 1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.745628 O\n0.500000 0.000000 0.254372 O\n0.000000 0.500000 0.219615 F\n0.500000 0.000000 0.780385 F\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Y",
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O-Y",
"density": 7.049761159717614,
"density_atomic": 0.06924177417987781,
"volume": 86.6528922903256,
"volume_molar": 8.69726524389099,
"formula_full": "Y1 Bi1 O2 F2",
"formula_reduced": "YBi(OF)2",
"formula_anonymous": "ABC2D2",
"energy": -42.94681008,
"energy_per_atom": -7.1578016799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.64881008,
"band_gap": 2.1794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59Z",
"spacegroup": 115
},
{
"id": "mp-23210",
"created_at": "2022-09-04T14:42:43.753390Z",
"structure_string": "Mg1 Cl2\n1.0\n6.659088 -1.837965 0.000000\n6.659088 1.837965 0.000000\n6.151793 0.000000 3.142770\nMg Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.263704 0.263704 0.263704 Cl\n0.736296 0.736296 0.736296 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 2.0551410707305204,
"density_atomic": 0.03899659329449321,
"volume": 76.9297968503222,
"volume_molar": 15.442735509028168,
"formula_full": "Mg1 Cl2",
"formula_reduced": "MgCl2",
"formula_anonymous": "AB2",
"energy": -12.09373704,
"energy_per_atom": -4.0312456800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.86573704,
"band_gap": 5.8407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.804000Z",
"spacegroup": 166
},
{
"id": "mp-416",
"created_at": "2022-09-04T14:42:43.757994Z",
"structure_string": "Cr6 Os2\n1.0\n4.648230 0.000000 0.000000\n0.000000 4.648230 0.000000\n0.000000 0.000000 4.648230\nCr Os\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"Os"
],
"chemical_system": "Cr-Os",
"density": 11.448966502877054,
"density_atomic": 0.07965758928476892,
"volume": 100.42985322340975,
"volume_molar": 7.560033907718916,
"formula_full": "Cr6 Os2",
"formula_reduced": "Cr3Os",
"formula_anonymous": "AB3",
"energy": -80.16566437,
"energy_per_atom": -10.02070804625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.16566437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3274872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.776000Z",
"spacegroup": 223
},
{
"id": "mp-6759",
"created_at": "2022-09-04T14:42:43.770891Z",
"structure_string": "Ba4 Ga8 Si8 O32\n1.0\n6.701254 6.832056 0.000000\n-6.701254 6.832056 0.000000\n0.000000 1.667181 8.689859\nBa Ga Si O\n4 8 8 32\ndirect\n0.563868 0.065218 0.714422 Ba\n0.934782 0.436132 0.785578 Ba\n0.436132 0.934782 0.285578 Ba\n0.065218 0.563868 0.214422 Ba\n0.304309 0.435375 0.886304 Ga\n0.564625 0.695691 0.613696 Ga\n0.695691 0.564625 0.113696 Ga\n0.435375 0.304309 0.386304 Ga\n0.951308 0.200423 0.464584 Ga\n0.799577 0.048692 0.035416 Ga\n0.048692 0.799577 0.535416 Ga\n0.200423 0.951308 0.964584 Ga\n0.285671 0.561547 0.521626 Si\n0.438453 0.714329 0.978374 Si\n0.714329 0.438453 0.478374 Si\n0.561547 0.285671 0.021626 Si\n0.073365 0.214828 0.095237 Si\n0.785172 0.926635 0.404763 Si\n0.926635 0.785172 0.904763 Si\n0.214828 0.073365 0.595237 Si\n0.322787 0.587672 0.991388 O\n0.412328 0.677213 0.508612 O\n0.677213 0.412328 0.008612 O\n0.587672 0.322787 0.491388 O\n0.819471 0.059254 0.494895 O\n0.940746 0.180529 0.005105 O\n0.180529 0.940746 0.505105 O\n0.059254 0.819471 0.994895 O\n0.453559 0.314816 0.890892 O\n0.685184 0.546441 0.609108 O\n0.546441 0.685184 0.109108 O\n0.314816 0.453559 0.390892 O\n0.917173 0.816328 0.399329 O\n0.183672 0.082827 0.100671 O\n0.082827 0.183672 0.600671 O\n0.816328 0.917173 0.899329 O\n0.245323 0.479389 0.696151 O\n0.520611 0.754677 0.803849 O\n0.754677 0.520611 0.303849 O\n0.479389 0.245323 0.196151 O\n0.865996 0.634768 0.004719 O\n0.365232 0.134004 0.495281 O\n0.134004 0.365232 0.995281 O\n0.634768 0.865996 0.504719 O\n0.143051 0.643108 0.468699 O\n0.356892 0.856949 0.031301 O\n0.856949 0.356892 0.531301 O\n0.643108 0.143051 0.968699 O\n0.973793 0.737843 0.734318 O\n0.262157 0.026207 0.765682 O\n0.026207 0.262157 0.265682 O\n0.737843 0.973793 0.234318 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"Si",
"O"
],
"chemical_system": "Ba-Ga-O-Si",
"density": 3.8477115785259657,
"density_atomic": 0.0653511329891329,
"volume": 795.7015834545203,
"volume_molar": 9.215051804842325,
"formula_full": "Ba4 Ga8 Si8 O32",
"formula_reduced": "BaGa2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -388.59195927,
"energy_per_atom": -7.472922293653847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.60795927,
"band_gap": 4.0084,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.590000Z",
"spacegroup": 15
},
{
"id": "mp-766507",
"created_at": "2022-09-04T14:42:43.774609Z",
"structure_string": "Li10 Fe6 B8 O24\n1.0\n8.981096 0.000000 0.000000\n0.000000 5.245506 0.000000\n0.000000 4.949879 10.081309\nLi Fe B O\n10 6 8 24\ndirect\n0.232927 0.501362 0.338171 Li\n0.914547 0.456989 0.383945 Li\n0.238885 0.915176 0.904819 Li\n0.406469 0.549752 0.113431 Li\n0.740088 0.066756 0.612200 Li\n0.767073 0.501362 0.838171 Li\n0.761115 0.915176 0.404819 Li\n0.085453 0.456989 0.883945 Li\n0.259912 0.066756 0.112200 Li\n0.593531 0.549752 0.613431 Li\n0.572667 0.976984 0.870422 Fe\n0.723204 0.487547 0.167436 Fe\n0.071356 0.032501 0.623363 Fe\n0.427333 0.976984 0.370422 Fe\n0.928644 0.032501 0.123363 Fe\n0.276796 0.487547 0.667436 Fe\n0.574909 0.457231 0.379238 B\n0.915987 0.963391 0.871133 B\n0.077874 0.550316 0.119951 B\n0.417165 0.030256 0.627711 B\n0.084013 0.963391 0.371133 B\n0.425091 0.457231 0.879238 B\n0.582835 0.030256 0.127711 B\n0.922126 0.550316 0.619951 B\n0.579994 0.807431 0.092735 O\n0.916909 0.318365 0.590684 O\n0.202573 0.701069 0.117509 O\n0.541636 0.145459 0.654351 O\n0.939379 0.629986 0.152429 O\n0.275699 0.139800 0.637610 O\n0.436948 0.377112 0.351492 O\n0.785408 0.837814 0.864376 O\n0.048374 0.891654 0.824970 O\n0.705488 0.312278 0.370790 O\n0.076836 0.166327 0.422241 O\n0.409038 0.684444 0.908994 O\n0.083091 0.318365 0.090684 O\n0.420006 0.807431 0.592735 O\n0.797427 0.701069 0.617509 O\n0.458364 0.145459 0.154351 O\n0.724301 0.139800 0.137610 O\n0.060621 0.629986 0.652429 O\n0.214592 0.837814 0.364376 O\n0.563052 0.377112 0.851492 O\n0.951626 0.891654 0.324970 O\n0.294512 0.312278 0.870790 O\n0.590962 0.684444 0.408994 O\n0.923164 0.166327 0.922241 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.059147846771857,
"density_atomic": 0.10106658334491335,
"volume": 474.9344284865036,
"volume_molar": 5.958587458574746,
"formula_full": "Li10 Fe6 B8 O24",
"formula_reduced": "Li5Fe3(BO3)4",
"formula_anonymous": "A3B4C5D12",
"energy": -356.22112103,
"energy_per_atom": -7.4212733547916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.19712103,
"band_gap": 1.6586999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.262000Z",
"spacegroup": 7
},
{
"id": "mp-643394",
"created_at": "2022-09-04T14:42:43.546807Z",
"structure_string": "Na1 In1 H8 N2 F6\n1.0\n0.000000 4.383696 4.383696\n4.383696 0.000000 4.383696\n4.383696 4.383696 0.000000\nNa In H N F\n1 1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 In\n0.182209 0.182209 0.453373 H\n0.182209 0.453373 0.182209 H\n0.453373 0.182209 0.182209 H\n0.182209 0.182209 0.182209 H\n0.817791 0.817791 0.546627 H\n0.817791 0.546627 0.817791 H\n0.546627 0.817791 0.817791 H\n0.817791 0.817791 0.817791 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.258257 0.258257 0.741743 F\n0.741743 0.258257 0.741743 F\n0.258257 0.741743 0.741743 F\n0.741743 0.741743 0.258257 F\n0.258257 0.741743 0.258257 F\n0.741743 0.258257 0.258257 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Na",
"In",
"H",
"N",
"F"
],
"chemical_system": "F-H-In-N-Na",
"density": 2.8372782513560177,
"density_atomic": 0.10683688625228926,
"volume": 168.48113635111022,
"volume_molar": 5.636761769506325,
"formula_full": "Na1 In1 H8 N2 F6",
"formula_reduced": "NaInH8(NF3)2",
"formula_anonymous": "ABC2D6E8",
"energy": -89.21084662999999,
"energy_per_atom": -4.956158146111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.71684663,
"band_gap": 5.0081,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.548000Z",
"spacegroup": 225
},
{
"id": "mp-721293",
"created_at": "2022-09-04T14:42:43.607598Z",
"structure_string": "Na4 Ge1 H28 Se4 O14\n1.0\n5.662850 6.452721 0.000000\n-5.662850 6.452721 0.000000\n0.000000 2.627195 7.786770\nNa Ge H Se O\n4 1 28 4 14\ndirect\n0.864332 0.427932 0.408203 Na\n0.572068 0.135668 0.591797 Na\n0.586517 0.744732 0.684539 Na\n0.255268 0.413483 0.315461 Na\n0.995958 0.004042 0.000000 Ge\n0.375945 0.452843 0.910117 H\n0.547157 0.624055 0.089883 H\n0.289966 0.613406 0.817420 H\n0.386594 0.710034 0.182580 H\n0.800146 0.496838 0.915192 H\n0.503162 0.199854 0.084808 H\n0.819061 0.679168 0.889236 H\n0.320832 0.180939 0.110764 H\n0.385959 0.943847 0.941917 H\n0.056153 0.614041 0.058083 H\n0.568005 0.955786 0.933926 H\n0.044214 0.431995 0.066074 H\n0.843804 0.942322 0.430781 H\n0.057678 0.156196 0.569219 H\n0.883951 0.910926 0.614822 H\n0.089074 0.116049 0.385178 H\n0.640137 0.394863 0.743227 H\n0.605137 0.359863 0.256773 H\n0.796446 0.282253 0.758395 H\n0.717747 0.203554 0.241605 H\n0.257926 0.300533 0.657459 H\n0.699467 0.742074 0.342541 H\n0.378632 0.424574 0.637148 H\n0.575426 0.621368 0.362852 H\n0.317577 0.927507 0.558289 H\n0.072493 0.682423 0.441711 H\n0.455984 0.942281 0.389186 H\n0.057719 0.544016 0.610814 H\n0.018849 0.280425 0.864255 Se\n0.719575 0.981151 0.135745 Se\n0.069535 0.836280 0.793876 Se\n0.163720 0.930465 0.206124 Se\n0.388784 0.539666 0.804746 O\n0.460334 0.611216 0.195254 O\n0.736519 0.602371 0.907058 O\n0.397629 0.263481 0.092942 O\n0.493380 0.941606 0.863942 O\n0.058394 0.506620 0.136058 O\n0.794040 0.927503 0.553841 O\n0.072497 0.205960 0.446159 O\n0.708233 0.310644 0.693414 O\n0.689356 0.291767 0.306586 O\n0.358623 0.342761 0.579391 O\n0.657239 0.641377 0.420609 O\n0.432123 0.945565 0.511152 O\n0.054435 0.567877 0.488848 O\n",
"nsites": 51,
"nelements": 5,
"elements": [
"Na",
"Ge",
"H",
"Se",
"O"
],
"chemical_system": "Ge-H-Na-O-Se",
"density": 2.1378741677671886,
"density_atomic": 0.08961998930551282,
"volume": 569.0694720587611,
"volume_molar": 6.7196401234446,
"formula_full": "Na4 Ge1 H28 Se4 O14",
"formula_reduced": "Na4GeH28(Se2O7)2",
"formula_anonymous": "AB4C4D14E28",
"energy": -250.78725229,
"energy_per_atom": -4.91739710372549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.28125229,
"band_gap": 2.0411,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.096000Z",
"spacegroup": 5
},
{
"id": "mp-1214459",
"created_at": "2022-09-04T14:42:43.612306Z",
"structure_string": "Ba8 Ho3 Pt4 O18\n1.0\n8.470122 0.000000 0.000000\n0.000000 8.470122 0.000000\n0.000000 0.000000 8.470122\nBa Ho Pt O\n8 3 4 18\ndirect\n0.236898 0.236898 0.236898 Ba\n0.763102 0.763102 0.763102 Ba\n0.763102 0.763102 0.236898 Ba\n0.763102 0.236898 0.763102 Ba\n0.236898 0.236898 0.763102 Ba\n0.236898 0.763102 0.236898 Ba\n0.236898 0.763102 0.763102 Ba\n0.763102 0.236898 0.236898 Ba\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.260903 0.500000 0.000000 O\n0.739097 0.500000 0.000000 O\n0.000000 0.260903 0.500000 O\n0.500000 0.260903 0.000000 O\n0.000000 0.739097 0.500000 O\n0.500000 0.739097 0.000000 O\n0.500000 0.000000 0.260903 O\n0.260903 0.000000 0.500000 O\n0.500000 0.000000 0.739097 O\n0.739097 0.000000 0.500000 O\n0.000000 0.500000 0.260903 O\n0.000000 0.500000 0.739097 O\n0.239414 0.000000 0.000000 O\n0.760586 0.000000 0.000000 O\n0.000000 0.239414 0.000000 O\n0.000000 0.760586 0.000000 O\n0.000000 0.000000 0.239414 O\n0.000000 0.000000 0.760586 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Pt",
"O"
],
"chemical_system": "Ba-Ho-O-Pt",
"density": 7.273516897352519,
"density_atomic": 0.054305640786587256,
"volume": 607.6716805476043,
"volume_molar": 11.089346654919476,
"formula_full": "Ba8 Ho3 Pt4 O18",
"formula_reduced": "Ba8Ho3(Pt2O9)2",
"formula_anonymous": "A3B4C8D18",
"energy": -230.35550996,
"energy_per_atom": -6.980469998787879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.98950996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9995544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.011000Z",
"spacegroup": 221
},
{
"id": "mp-1206963",
"created_at": "2022-09-04T14:42:43.622727Z",
"structure_string": "Mg2 Ga2 S5\n1.0\n1.867863 -3.235234 0.000000\n1.867863 3.235234 0.000000\n0.000000 0.000000 15.439557\nMg Ga S\n2 2 5\ndirect\n0.333333 0.666667 0.099101 Mg\n0.666667 0.333333 0.900899 Mg\n0.333333 0.666667 0.671411 Ga\n0.666667 0.333333 0.328589 Ga\n0.333333 0.666667 0.393443 S\n0.666667 0.333333 0.606557 S\n0.333333 0.666667 0.814093 S\n0.666667 0.333333 0.185907 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"S"
],
"chemical_system": "Ga-Mg-S",
"density": 3.1001878554127402,
"density_atomic": 0.04823107715050744,
"volume": 186.60167949214693,
"volume_molar": 12.486017555045715,
"formula_full": "Mg2 Ga2 S5",
"formula_reduced": "Mg2Ga2S5",
"formula_anonymous": "A2B2C5",
"energy": -41.55306072,
"energy_per_atom": -4.617006746666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.03806072,
"band_gap": 1.1601999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.517000Z",
"spacegroup": 164
},
{
"id": "mp-1193745",
"created_at": "2022-09-04T14:42:43.633355Z",
"structure_string": "Ce4 As4 O16 F4\n1.0\n6.708095 0.000000 0.000000\n0.000000 7.199052 0.000000\n0.000000 0.000000 8.827231\nCe As O F\n4 4 16 4\ndirect\n0.852405 0.250000 0.456477 Ce\n0.647595 0.250000 0.956477 Ce\n0.147595 0.750000 0.543523 Ce\n0.352405 0.750000 0.043523 Ce\n0.176187 0.250000 0.103927 As\n0.323813 0.250000 0.603927 As\n0.823813 0.750000 0.896073 As\n0.676187 0.750000 0.396073 As\n0.338000 0.066987 0.070471 O\n0.162000 0.433013 0.570471 O\n0.662000 0.566987 0.929529 O\n0.838000 0.933013 0.429529 O\n0.662000 0.933013 0.929529 O\n0.838000 0.566987 0.429529 O\n0.338000 0.433013 0.070471 O\n0.162000 0.066987 0.570471 O\n0.980552 0.250000 0.980514 O\n0.519448 0.250000 0.480514 O\n0.019448 0.750000 0.019486 O\n0.480552 0.750000 0.519486 O\n0.100630 0.250000 0.287831 O\n0.399370 0.250000 0.787831 O\n0.899370 0.750000 0.712169 O\n0.600630 0.750000 0.212169 O\n0.799389 0.250000 0.710382 F\n0.700611 0.250000 0.210382 F\n0.200611 0.750000 0.289618 F\n0.299389 0.750000 0.789618 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ce",
"As",
"O",
"F"
],
"chemical_system": "As-Ce-F-O",
"density": 4.643819334603983,
"density_atomic": 0.06568391411059975,
"volume": 426.283974990484,
"volume_molar": 9.168364646875052,
"formula_full": "Ce4 As4 O16 F4",
"formula_reduced": "CeAsO4F",
"formula_anonymous": "ABCD4",
"energy": -208.86824354,
"energy_per_atom": -7.4595801264285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.02824354,
"band_gap": 1.4954999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.811000Z",
"spacegroup": 62
},
{
"id": "mp-1176577",
"created_at": "2022-09-04T14:42:42.320908Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n4.150656 5.948129 0.000000\n-4.150656 5.948129 0.000000\n0.000000 4.923841 8.800938\nLi V P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.555607 0.444393 0.250000 V\n0.444393 0.555607 0.750000 V\n0.751180 0.228874 0.978208 P\n0.789397 0.808513 0.199060 P\n0.191487 0.210603 0.300940 P\n0.771126 0.248820 0.521792 P\n0.228874 0.751180 0.478208 P\n0.808513 0.789397 0.699060 P\n0.210603 0.191487 0.800940 P\n0.248820 0.771126 0.021792 P\n0.770441 0.311824 0.087879 O\n0.310039 0.149970 0.653886 O\n0.379542 0.229583 0.319890 O\n0.966373 0.198195 0.850036 O\n0.716388 0.999553 0.061637 O\n0.587729 0.348035 0.901669 O\n0.000447 0.283612 0.438363 O\n0.149970 0.310039 0.153886 O\n0.311824 0.770441 0.587879 O\n0.651965 0.412271 0.598331 O\n0.770417 0.620458 0.180110 O\n0.198195 0.966373 0.350036 O\n0.801805 0.033627 0.649964 O\n0.229583 0.379542 0.819890 O\n0.348035 0.587729 0.401669 O\n0.688176 0.229559 0.412121 O\n0.850030 0.689961 0.846114 O\n0.999553 0.716388 0.561637 O\n0.412271 0.651965 0.098331 O\n0.283612 0.000447 0.938363 O\n0.033627 0.801805 0.149964 O\n0.620458 0.770417 0.680110 O\n0.689961 0.850030 0.346114 O\n0.229559 0.688176 0.912121 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.856458119275806,
"density_atomic": 0.08284120808717321,
"volume": 434.56633276179963,
"volume_molar": 7.269498959579325,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.57390662999995,
"energy_per_atom": -7.765941850833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.68590663,
"band_gap": 2.2645,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.887000Z",
"spacegroup": 15
}
]
}