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=-energy_above_hull&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=49",
"results": [
{
"id": "mp-1221743",
"created_at": "2022-09-04T14:43:16.700751Z",
"structure_string": "Mn3 Cd1 Te4\n1.0\n14.857245 -2.283858 0.000000\n14.857245 2.283858 0.000000\n14.506170 0.000000 3.940148\nMn Cd Te\n3 1 4\ndirect\n0.750304 0.750304 0.750304 Mn\n0.499981 0.499981 0.499981 Mn\n0.248920 0.248920 0.248920 Mn\n0.000456 0.000456 0.000456 Cd\n0.064694 0.064694 0.064694 Te\n0.812690 0.812690 0.812690 Te\n0.562583 0.562583 0.562583 Te\n0.310372 0.310372 0.310372 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"Te"
],
"chemical_system": "Cd-Mn-Te",
"density": 4.891237496895715,
"density_atomic": 0.029918517729452934,
"volume": 267.39292609153875,
"volume_molar": 20.128472989394037,
"formula_full": "Mn3 Cd1 Te4",
"formula_reduced": "Mn3CdTe4",
"formula_anonymous": "AB3C4",
"energy": -43.88831433,
"energy_per_atom": -5.48603929125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.20031433,
"band_gap": 0.1766000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0014373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.149000Z",
"spacegroup": 160
},
{
"id": "mp-1080848",
"created_at": "2022-09-04T14:43:14.455584Z",
"structure_string": "K16 V16 N32\n1.0\n5.714961 0.000000 0.000000\n0.000000 11.490902 0.000000\n0.000000 0.000000 16.023428\nK V N\n16 16 32\ndirect\n0.244859 0.000982 0.436870 K\n0.744859 0.499018 0.563130 K\n0.755141 0.500982 0.063130 K\n0.255141 0.999018 0.936870 K\n0.755141 0.999018 0.563130 K\n0.255141 0.500982 0.436870 K\n0.244859 0.499018 0.936870 K\n0.744859 0.000982 0.063130 K\n0.309918 0.257712 0.312083 K\n0.809918 0.242288 0.687917 K\n0.690082 0.757712 0.187917 K\n0.190082 0.742288 0.812083 K\n0.690082 0.742288 0.687917 K\n0.190082 0.757712 0.312083 K\n0.309918 0.242288 0.812083 K\n0.809918 0.257712 0.187917 K\n0.739166 0.007618 0.312530 V\n0.239166 0.492382 0.687470 V\n0.260834 0.507618 0.187470 V\n0.760834 0.992382 0.812530 V\n0.260834 0.992382 0.687470 V\n0.760834 0.507618 0.312530 V\n0.739166 0.492382 0.812530 V\n0.239166 0.007618 0.187470 V\n0.788053 0.261422 0.438256 V\n0.288053 0.238578 0.561744 V\n0.211947 0.761422 0.061744 V\n0.711947 0.738578 0.938256 V\n0.211947 0.738578 0.561744 V\n0.711947 0.761422 0.438256 V\n0.788053 0.238578 0.938256 V\n0.288053 0.261422 0.061744 V\n0.086326 0.269812 0.477377 N\n0.586326 0.230188 0.522623 N\n0.913674 0.769812 0.022623 N\n0.413674 0.730188 0.977377 N\n0.913674 0.730188 0.522623 N\n0.413674 0.769812 0.477377 N\n0.086326 0.230188 0.977377 N\n0.586326 0.269812 0.022623 N\n0.707515 0.399981 0.393007 N\n0.207515 0.100019 0.606993 N\n0.292485 0.899981 0.106993 N\n0.792485 0.600019 0.893007 N\n0.292485 0.600019 0.606993 N\n0.792485 0.899981 0.393007 N\n0.707515 0.100019 0.893007 N\n0.207515 0.399981 0.106993 N\n0.769117 0.151171 0.357527 N\n0.269117 0.348829 0.642473 N\n0.230883 0.651171 0.142473 N\n0.730883 0.848829 0.857527 N\n0.230883 0.848829 0.642473 N\n0.730883 0.651171 0.357527 N\n0.769117 0.348829 0.857527 N\n0.269117 0.151171 0.142473 N\n0.553593 0.488925 0.228060 N\n0.053593 0.011075 0.771940 N\n0.446407 0.988925 0.271940 N\n0.946407 0.511075 0.728060 N\n0.446407 0.511075 0.771940 N\n0.946407 0.988925 0.228060 N\n0.553593 0.011075 0.728060 N\n0.053593 0.488925 0.271940 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"V",
"N"
],
"chemical_system": "K-N-V",
"density": 2.980739472762149,
"density_atomic": 0.0608215031191535,
"volume": 1052.2594266475066,
"volume_molar": 9.901334973919031,
"formula_full": "K16 V16 N32",
"formula_reduced": "KVN2",
"formula_anonymous": "ABC2",
"energy": -489.29049862,
"energy_per_atom": -7.6451640409375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.73849862,
"band_gap": 0.8734000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.802000Z",
"spacegroup": 61
},
{
"id": "mp-1101661",
"created_at": "2022-09-04T14:43:14.474935Z",
"structure_string": "Na1 Co1 O2\n1.0\n1.504864 -2.606500 0.000000\n1.504864 2.606500 0.000000\n0.000000 0.000000 5.508271\nNa Co O\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.197512 O\n0.666667 0.333333 0.802488 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.37779602824267,
"density_atomic": 0.09256775147884683,
"volume": 43.21159298024067,
"volume_molar": 6.50565738477093,
"formula_full": "Na1 Co1 O2",
"formula_reduced": "NaCoO2",
"formula_anonymous": "ABC2",
"energy": -24.15040607,
"energy_per_atom": -6.0376015175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.13840607,
"band_gap": 2.1092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.803000Z",
"spacegroup": 164
},
{
"id": "mp-1184941",
"created_at": "2022-09-04T14:43:14.495224Z",
"structure_string": "K1 Lu1 O3\n1.0\n4.375635 0.000000 0.000000\n0.000000 4.375635 0.000000\n0.000000 0.000000 4.375635\nK Lu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Lu\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": [
"K",
"Lu",
"O"
],
"chemical_system": "K-Lu-O",
"density": 5.194363902990446,
"density_atomic": 0.05968246358856072,
"volume": 83.77670255820917,
"volume_molar": 10.090301904283756,
"formula_full": "K1 Lu1 O3",
"formula_reduced": "KLuO3",
"formula_anonymous": "ABC3",
"energy": -32.39242283,
"energy_per_atom": -6.4784845660000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.33142283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.779000Z",
"spacegroup": 221
},
{
"id": "mp-554791",
"created_at": "2022-09-04T14:43:14.497551Z",
"structure_string": "Ru8 O32\n1.0\n9.088628 0.000000 0.000000\n0.000000 9.088628 0.000000\n0.000000 0.000000 9.088628\nRu O\n8 32\ndirect\n0.750000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.250000 Ru\n0.000000 0.250000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.250000 0.500000 0.000000 Ru\n0.500000 0.000000 0.750000 Ru\n0.000000 0.750000 0.500000 Ru\n0.610515 0.892646 0.641247 O\n0.107354 0.358753 0.610515 O\n0.392646 0.889485 0.858753 O\n0.608899 0.391101 0.608899 O\n0.891101 0.108899 0.108899 O\n0.610515 0.107354 0.358753 O\n0.607354 0.110515 0.858753 O\n0.110515 0.858753 0.607354 O\n0.108899 0.108899 0.891101 O\n0.141247 0.607354 0.889485 O\n0.892646 0.358753 0.389485 O\n0.141247 0.392646 0.110515 O\n0.108899 0.891101 0.108899 O\n0.358753 0.610515 0.107354 O\n0.389485 0.892646 0.358753 O\n0.107354 0.641247 0.389485 O\n0.391101 0.608899 0.608899 O\n0.889485 0.858753 0.392646 O\n0.641247 0.610515 0.892646 O\n0.358753 0.389485 0.892646 O\n0.858753 0.392646 0.889485 O\n0.607354 0.889485 0.141247 O\n0.391101 0.391101 0.391101 O\n0.608899 0.608899 0.391101 O\n0.641247 0.389485 0.107354 O\n0.889485 0.141247 0.607354 O\n0.110515 0.141247 0.392646 O\n0.389485 0.107354 0.641247 O\n0.858753 0.607354 0.110515 O\n0.892646 0.641247 0.610515 O\n0.392646 0.110515 0.141247 O\n0.891101 0.891101 0.891101 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ru",
"O"
],
"chemical_system": "O-Ru",
"density": 2.920827691487435,
"density_atomic": 0.053280097063026874,
"volume": 750.749383070429,
"volume_molar": 11.302796150833212,
"formula_full": "Ru8 O32",
"formula_reduced": "RuO4",
"formula_anonymous": "AB4",
"energy": -279.80891975,
"energy_per_atom": -6.99522299375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.82491975,
"band_gap": 2.2052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.910000Z",
"spacegroup": 218
},
{
"id": "mp-1211252",
"created_at": "2022-09-04T14:43:14.508705Z",
"structure_string": "Li8 La4 N20 O60\n1.0\n9.056796 0.000000 0.000000\n0.000000 10.724266 0.000000\n0.000000 0.000000 11.926984\nLi La N O\n8 4 20 60\ndirect\n0.116660 0.227942 0.321226 Li\n0.883340 0.772058 0.678774 Li\n0.883340 0.772058 0.321226 Li\n0.383340 0.727942 0.178774 Li\n0.116660 0.227942 0.678774 Li\n0.616660 0.272058 0.821226 Li\n0.616660 0.272058 0.178774 Li\n0.383340 0.727942 0.821226 Li\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.261434 N\n0.000000 0.000000 0.738566 N\n0.500000 0.500000 0.238566 N\n0.500000 0.500000 0.761434 N\n0.176987 0.249079 0.000000 N\n0.823013 0.750921 0.000000 N\n0.323013 0.749079 0.500000 N\n0.676987 0.250921 0.500000 N\n0.399383 0.155717 0.290272 N\n0.600617 0.844283 0.709728 N\n0.600617 0.844283 0.290272 N\n0.100617 0.655717 0.209728 N\n0.399383 0.155717 0.709728 N\n0.899383 0.344283 0.790272 N\n0.899383 0.344283 0.209728 N\n0.100617 0.655717 0.790272 N\n0.704525 0.147903 0.000000 N\n0.295475 0.852097 0.000000 N\n0.795475 0.647903 0.500000 N\n0.204525 0.352097 0.500000 N\n0.310757 0.113955 0.366046 O\n0.689243 0.886045 0.633954 O\n0.689243 0.886045 0.366046 O\n0.189243 0.613955 0.133954 O\n0.310757 0.113955 0.633954 O\n0.810757 0.386045 0.866046 O\n0.810757 0.386045 0.133954 O\n0.189243 0.613955 0.866046 O\n0.032785 0.247727 0.000000 O\n0.967215 0.752273 0.000000 O\n0.467215 0.747727 0.500000 O\n0.532785 0.252273 0.500000 O\n0.035662 0.373374 0.202612 O\n0.964338 0.626626 0.797388 O\n0.964338 0.626626 0.202612 O\n0.464338 0.873374 0.297388 O\n0.035662 0.373374 0.797388 O\n0.535662 0.126626 0.702612 O\n0.535662 0.126626 0.297388 O\n0.464338 0.873374 0.702612 O\n0.242844 0.146881 0.000000 O\n0.757156 0.853119 0.000000 O\n0.257156 0.646881 0.500000 O\n0.742844 0.353119 0.500000 O\n0.596319 0.221270 0.000000 O\n0.403681 0.778730 0.000000 O\n0.903681 0.721270 0.500000 O\n0.096319 0.278730 0.500000 O\n0.000000 0.000000 0.364402 O\n0.000000 0.000000 0.635598 O\n0.500000 0.500000 0.135598 O\n0.500000 0.500000 0.864402 O\n0.240417 0.352787 0.000000 O\n0.759583 0.647213 0.000000 O\n0.259583 0.852787 0.500000 O\n0.740417 0.147213 0.500000 O\n0.261455 0.388435 0.408050 O\n0.738545 0.611565 0.591950 O\n0.738545 0.611565 0.408050 O\n0.238545 0.888435 0.091950 O\n0.261455 0.388435 0.591950 O\n0.761455 0.111565 0.908050 O\n0.761455 0.111565 0.091950 O\n0.238545 0.888435 0.908050 O\n0.057341 0.089649 0.204126 O\n0.942659 0.910351 0.795874 O\n0.942659 0.910351 0.204126 O\n0.442659 0.589649 0.295874 O\n0.057341 0.089649 0.795874 O\n0.557341 0.410351 0.704126 O\n0.557341 0.410351 0.295874 O\n0.442659 0.589649 0.704126 O\n0.353363 0.224816 0.214650 O\n0.646637 0.775184 0.785350 O\n0.646637 0.775184 0.214650 O\n0.146637 0.724816 0.285350 O\n0.353363 0.224816 0.785350 O\n0.853363 0.275184 0.714650 O\n0.853363 0.275184 0.285350 O\n0.146637 0.724816 0.714650 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"La",
"N",
"O"
],
"chemical_system": "La-Li-N-O",
"density": 2.653633076949518,
"density_atomic": 0.0794172834741077,
"volume": 1158.4380121739448,
"volume_molar": 7.58290953374575,
"formula_full": "Li8 La4 N20 O60",
"formula_reduced": "Li2La(NO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -632.16138397,
"energy_per_atom": -6.87131939097826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.94138397,
"band_gap": 3.7223,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.896000Z",
"spacegroup": 58
},
{
"id": "mp-1232255",
"created_at": "2022-09-04T14:43:14.651793Z",
"structure_string": "La8 Mg4 S16\n1.0\n7.738194 -0.059246 0.733768\n-0.125232 8.950727 1.406228\n0.338643 0.463112 11.964285\nLa Mg S\n8 4 16\ndirect\n0.133686 0.703661 0.659909 La\n0.866314 0.296339 0.340091 La\n0.247581 0.866000 0.999331 La\n0.752419 0.134000 0.000669 La\n0.367130 0.550761 0.337346 La\n0.632870 0.449239 0.662654 La\n0.358434 0.030847 0.342563 La\n0.641566 0.969153 0.657437 La\n0.142216 0.205506 0.685865 Mg\n0.857784 0.794494 0.314135 Mg\n0.247201 0.376456 0.989739 Mg\n0.752799 0.623544 0.010261 Mg\n0.094813 0.639231 0.892024 S\n0.905187 0.360769 0.107976 S\n0.118242 0.166640 0.892260 S\n0.881758 0.833360 0.107740 S\n0.146963 0.775960 0.385462 S\n0.853037 0.224040 0.614538 S\n0.198466 0.278944 0.385984 S\n0.801534 0.721056 0.614016 S\n0.296501 0.989130 0.618157 S\n0.703499 0.010870 0.381843 S\n0.299121 0.451370 0.603731 S\n0.700879 0.548630 0.396269 S\n0.389325 0.099666 0.110036 S\n0.610675 0.900334 0.889964 S\n0.408393 0.588499 0.105267 S\n0.591607 0.411501 0.894733 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Mg",
"S"
],
"chemical_system": "La-Mg-S",
"density": 3.4808093798531745,
"density_atomic": 0.03409425451621129,
"volume": 821.2527417687467,
"volume_molar": 17.663212894526154,
"formula_full": "La8 Mg4 S16",
"formula_reduced": "La2MgS4",
"formula_anonymous": "AB2C4",
"energy": -168.79178836,
"energy_per_atom": -6.028278155714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.74378836,
"band_gap": 2.1637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.798000Z",
"spacegroup": 2
},
{
"id": "mp-1095668",
"created_at": "2022-09-04T14:43:14.758087Z",
"structure_string": "Ta4 Fe4 As4\n1.0\n3.766150 0.000000 0.000000\n0.000000 6.304133 0.000000\n0.000000 0.000000 7.111294\nTa Fe As\n4 4 4\ndirect\n0.250000 0.021855 0.320242 Ta\n0.250000 0.521855 0.179758 Ta\n0.750000 0.978145 0.679758 Ta\n0.750000 0.478145 0.820242 Ta\n0.250000 0.141365 0.937905 Fe\n0.250000 0.641365 0.562095 Fe\n0.750000 0.858635 0.062095 Fe\n0.750000 0.358635 0.437905 Fe\n0.250000 0.272357 0.620157 As\n0.250000 0.772357 0.879843 As\n0.750000 0.727643 0.379843 As\n0.750000 0.227643 0.120157 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"As"
],
"chemical_system": "As-Fe-Ta",
"density": 12.262935711821136,
"density_atomic": 0.07107381570429935,
"volume": 168.83855019020885,
"volume_molar": 8.473079291331352,
"formula_full": "Ta4 Fe4 As4",
"formula_reduced": "TaFeAs",
"formula_anonymous": "ABC",
"energy": -104.62377935,
"energy_per_atom": -8.718648279166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.62377935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.802000Z",
"spacegroup": 62
},
{
"id": "mp-961698",
"created_at": "2022-09-04T14:43:14.770506Z",
"structure_string": "Li1 Zn1 P1\n1.0\n0.000000 2.865849 2.865849\n2.865849 0.000000 2.865849\n2.865849 2.865849 0.000000\nLi Zn P\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 P\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Zn",
"P"
],
"chemical_system": "Li-P-Zn",
"density": 3.6446799729235364,
"density_atomic": 0.06372815528053523,
"volume": 47.074954339943105,
"volume_molar": 9.44973337685701,
"formula_full": "Li1 Zn1 P1",
"formula_reduced": "LiZnP",
"formula_anonymous": "ABC",
"energy": -9.84295185,
"energy_per_atom": -3.28098395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.84295185,
"band_gap": 1.2972000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.075000Z",
"spacegroup": 216
},
{
"id": "mp-1173029",
"created_at": "2022-09-04T14:43:16.756994Z",
"structure_string": "Li2 Pr2 S4\n1.0\n-2.846623 2.846623 5.681635\n2.846623 -2.846623 5.681635\n2.846623 2.846623 -5.681635\nLi Pr S\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.500427 0.000427 0.500000 S\n0.999573 0.499573 0.500000 S\n0.750427 0.750427 0.000000 S\n0.249573 0.249573 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Pr",
"S"
],
"chemical_system": "Li-Pr-S",
"density": 3.8227683831079706,
"density_atomic": 0.04344069424710358,
"volume": 184.15911943058788,
"volume_molar": 13.862901743108141,
"formula_full": "Li2 Pr2 S4",
"formula_reduced": "LiPrS2",
"formula_anonymous": "ABC2",
"energy": -45.93694254,
"energy_per_atom": -5.7421178175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.92494254,
"band_gap": 1.9022,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.262000Z",
"spacegroup": 141
},
{
"id": "mp-1080320",
"created_at": "2022-09-04T14:43:14.495259Z",
"structure_string": "Ce6 Se12\n1.0\n6.099229 -7.073041 0.000000\n6.099229 7.073041 0.000000\n-2.103106 0.000000 9.099750\nCe Se\n6 12\ndirect\n0.881476 0.243217 0.592720 Ce\n0.243217 0.592720 0.881476 Ce\n0.592720 0.881476 0.243217 Ce\n0.118524 0.756783 0.407280 Ce\n0.756783 0.407280 0.118524 Ce\n0.407280 0.118524 0.756783 Ce\n0.000000 0.500000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.500000 0.000000 0.500000 Se\n0.707238 0.255303 0.816575 Se\n0.255303 0.816575 0.707238 Se\n0.816575 0.707238 0.255303 Se\n0.292762 0.744697 0.183425 Se\n0.744697 0.183425 0.292762 Se\n0.183425 0.292762 0.744697 Se\n0.000000 0.000000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 3.7820607639263457,
"density_atomic": 0.022926192430889406,
"volume": 785.1281914456871,
"volume_molar": 26.26751379738975,
"formula_full": "Ce6 Se12",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -106.06279395,
"energy_per_atom": -5.8923774416666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.39879395,
"band_gap": 0.2700999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.954000Z",
"spacegroup": 148
},
{
"id": "mp-1026735",
"created_at": "2022-09-04T14:43:12.887468Z",
"structure_string": "Ce1 Mg14 Sb1\n1.0\n6.421629 0.000000 0.000000\n-3.210815 5.561293 -0.000000\n0.000000 0.000000 10.552706\nCe Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ce\n0.179204 0.839602 0.125000 Mg\n0.159992 0.829995 0.625000 Mg\n0.660398 0.320796 0.125000 Mg\n0.670005 0.340008 0.625000 Mg\n0.660398 0.839602 0.125000 Mg\n0.670005 0.829995 0.625000 Mg\n0.332955 0.167045 0.378890 Mg\n0.332955 0.167045 0.871110 Mg\n0.332955 0.665911 0.378890 Mg\n0.332955 0.665911 0.871110 Mg\n0.834089 0.167045 0.378890 Mg\n0.834089 0.167045 0.871110 Mg\n0.833333 0.666667 0.361469 Mg\n0.833333 0.666667 0.888531 Mg\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Sb"
],
"chemical_system": "Ce-Mg-Sb",
"density": 2.6531760994961955,
"density_atomic": 0.042455616910863324,
"volume": 376.8641504748928,
"volume_molar": 14.184556009735157,
"formula_full": "Ce1 Mg14 Sb1",
"formula_reduced": "CeMg14Sb",
"formula_anonymous": "ABC14",
"energy": -32.52810605,
"energy_per_atom": -2.033006628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33610605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6027906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.379000Z",
"spacegroup": 187
}
]
}