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=11501",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=11499",
"results": [
{
"id": "mp-1204208",
"created_at": "2022-09-04T14:43:24.959391Z",
"structure_string": "Th3 Cd33\n1.0\n9.430962 0.000000 0.000000\n0.000000 9.430962 0.000000\n0.000000 0.000000 9.430962\nTh Cd\n3 33\ndirect\n0.500000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.000000 0.500000 0.000000 Th\n0.500000 0.500000 0.500000 Cd\n0.154819 0.154819 0.845181 Cd\n0.154819 0.845181 0.154819 Cd\n0.845181 0.154819 0.154819 Cd\n0.845181 0.845181 0.845181 Cd\n0.845181 0.845181 0.154819 Cd\n0.845181 0.154819 0.845181 Cd\n0.154819 0.845181 0.845181 Cd\n0.154819 0.154819 0.154819 Cd\n0.000000 0.344431 0.655569 Cd\n0.344431 0.344431 0.000000 Cd\n0.344431 0.000000 0.655569 Cd\n0.000000 0.655569 0.344431 Cd\n0.344431 0.655569 0.000000 Cd\n0.344431 0.000000 0.344431 Cd\n0.000000 0.344431 0.344431 Cd\n0.655569 0.344431 0.000000 Cd\n0.655569 0.000000 0.344431 Cd\n0.000000 0.655569 0.655569 Cd\n0.655569 0.655569 0.000000 Cd\n0.655569 0.000000 0.655569 Cd\n0.500000 0.265611 0.734389 Cd\n0.265611 0.265611 0.500000 Cd\n0.265611 0.500000 0.734389 Cd\n0.500000 0.734389 0.265611 Cd\n0.265611 0.734389 0.500000 Cd\n0.265611 0.500000 0.265611 Cd\n0.500000 0.265611 0.265611 Cd\n0.734389 0.265611 0.500000 Cd\n0.734389 0.500000 0.265611 Cd\n0.500000 0.734389 0.734389 Cd\n0.734389 0.734389 0.500000 Cd\n0.734389 0.500000 0.734389 Cd\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Th",
"Cd"
],
"chemical_system": "Cd-Th",
"density": 8.721552195141332,
"density_atomic": 0.04291750988862133,
"volume": 838.8184704431009,
"volume_molar": 14.031896947489592,
"formula_full": "Th3 Cd33",
"formula_reduced": "ThCd11",
"formula_anonymous": "AB11",
"energy": -55.41609604,
"energy_per_atom": -1.539336001111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.41609604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0440409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.322000Z",
"spacegroup": 221
},
{
"id": "mp-756084",
"created_at": "2022-09-04T14:43:25.004112Z",
"structure_string": "Ba2 Na8 O6\n1.0\n2.898515 6.571001 0.000000\n-2.898515 6.571001 0.000000\n0.000000 2.681606 7.831340\nBa Na O\n2 8 6\ndirect\n0.734500 0.294834 0.714403 Ba\n0.294834 0.734500 0.214403 Ba\n0.043075 0.693181 0.942617 Na\n0.693181 0.043075 0.442617 Na\n0.122123 0.495079 0.603786 Na\n0.491723 0.907962 0.832784 Na\n0.495079 0.122123 0.103786 Na\n0.907962 0.491723 0.332784 Na\n0.331613 0.985000 0.492452 Na\n0.985000 0.331613 0.992452 Na\n0.339404 0.318011 0.835786 O\n0.318011 0.339404 0.335786 O\n0.709244 0.688794 0.593891 O\n0.068509 0.991830 0.936651 O\n0.688794 0.709244 0.093891 O\n0.991830 0.068509 0.436651 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Na",
"O"
],
"chemical_system": "Ba-Na-O",
"density": 3.086961243518458,
"density_atomic": 0.05363481933744672,
"volume": 298.31367379714715,
"volume_molar": 11.228043338994649,
"formula_full": "Ba2 Na8 O6",
"formula_reduced": "BaNa4O3",
"formula_anonymous": "AB3C4",
"energy": -71.7663143,
"energy_per_atom": -4.48539464375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.6443143,
"band_gap": 1.4794999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.789000Z",
"spacegroup": 9
},
{
"id": "mp-560230",
"created_at": "2022-09-04T14:43:24.914655Z",
"structure_string": "Ce2 Ag12 N18 O54\n1.0\n6.914920 -8.341545 0.000000\n6.914920 8.341545 0.000000\n-3.147578 0.000000 10.367751\nCe Ag N O\n2 12 18 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.250000 0.867280 0.632720 Ag\n0.458216 0.250000 0.041784 Ag\n0.867280 0.632720 0.250000 Ag\n0.750000 0.132720 0.367280 Ag\n0.750000 0.958216 0.541784 Ag\n0.041784 0.458216 0.250000 Ag\n0.250000 0.041784 0.458216 Ag\n0.367280 0.750000 0.132720 Ag\n0.958216 0.541784 0.750000 Ag\n0.632720 0.250000 0.867280 Ag\n0.541784 0.750000 0.958216 Ag\n0.132720 0.367280 0.750000 Ag\n0.506799 0.213134 0.431457 N\n0.316178 0.183822 0.750000 N\n0.568543 0.493201 0.786866 N\n0.286866 0.993201 0.068543 N\n0.183822 0.750000 0.316178 N\n0.931457 0.713134 0.006799 N\n0.786866 0.568543 0.493200 N\n0.816178 0.250000 0.683822 N\n0.250000 0.683822 0.816178 N\n0.713134 0.006800 0.931457 N\n0.431457 0.506799 0.213134 N\n0.993201 0.068543 0.286866 N\n0.683822 0.816178 0.250000 N\n0.493201 0.786866 0.568543 N\n0.068543 0.286866 0.993201 N\n0.006799 0.931457 0.713134 N\n0.213134 0.431457 0.506800 N\n0.750000 0.316178 0.183822 N\n0.247244 0.447186 0.402107 O\n0.447186 0.402107 0.247244 O\n0.404240 0.511207 0.097656 O\n0.052814 0.252756 0.097893 O\n0.276102 0.847411 0.329850 O\n0.170150 0.652589 0.223898 O\n0.488793 0.902344 0.595760 O\n0.511207 0.097656 0.404240 O\n0.723898 0.152589 0.670150 O\n0.988793 0.095760 0.402344 O\n0.196296 0.894025 0.054823 O\n0.776102 0.829850 0.347411 O\n0.347411 0.776102 0.829850 O\n0.095760 0.402344 0.988793 O\n0.894025 0.054823 0.196296 O\n0.670150 0.723898 0.152589 O\n0.947186 0.747244 0.902107 O\n0.303704 0.445177 0.605975 O\n0.394025 0.696296 0.554823 O\n0.402107 0.247244 0.447186 O\n0.097893 0.052814 0.252756 O\n0.402344 0.988793 0.095760 O\n0.902107 0.947186 0.747244 O\n0.847411 0.329850 0.276102 O\n0.747244 0.902107 0.947186 O\n0.803704 0.105975 0.945177 O\n0.097656 0.404240 0.511207 O\n0.902344 0.595760 0.488793 O\n0.252756 0.097893 0.052814 O\n0.904240 0.597656 0.011207 O\n0.750000 0.391758 0.108242 O\n0.597893 0.752756 0.552814 O\n0.752756 0.552814 0.597893 O\n0.945177 0.803704 0.105975 O\n0.696296 0.554823 0.394025 O\n0.152589 0.670150 0.723898 O\n0.652589 0.223898 0.170150 O\n0.011207 0.904240 0.597656 O\n0.595760 0.488793 0.902344 O\n0.605975 0.303704 0.445177 O\n0.552814 0.597893 0.752756 O\n0.105975 0.945177 0.803704 O\n0.829850 0.347411 0.776102 O\n0.054823 0.196296 0.894025 O\n0.608242 0.891758 0.250000 O\n0.391758 0.108242 0.750000 O\n0.250000 0.608242 0.891758 O\n0.329850 0.276102 0.847411 O\n0.597656 0.011207 0.904240 O\n0.554823 0.394025 0.696296 O\n0.445177 0.605975 0.303704 O\n0.108242 0.750000 0.391758 O\n0.223898 0.170150 0.652589 O\n0.891758 0.250000 0.608242 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Ce",
"Ag",
"N",
"O"
],
"chemical_system": "Ag-Ce-N-O",
"density": 3.7357034664427236,
"density_atomic": 0.0719035346780573,
"volume": 1196.0469034666874,
"volume_molar": 8.375305590975028,
"formula_full": "Ce2 Ag12 N18 O54",
"formula_reduced": "CeAg6(NO3)9",
"formula_anonymous": "AB6C9D27",
"energy": -542.8787075399999,
"energy_per_atom": -6.312543110930232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -505.78070754,
"band_gap": 2.0387,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0131668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.379000Z",
"spacegroup": 167
},
{
"id": "mp-1094304",
"created_at": "2022-09-04T14:43:24.922348Z",
"structure_string": "Sr3 Mg3\n1.0\n2.087753 -9.205126 0.000000\n2.087753 9.205126 0.000000\n0.000000 0.000000 6.018333\nSr Mg\n3 3\ndirect\n0.992148 0.007852 0.000000 Sr\n0.675839 0.324161 0.000000 Sr\n0.438011 0.561989 0.500000 Sr\n0.332735 0.667265 0.000000 Mg\n0.116958 0.883042 0.500000 Mg\n0.777643 0.222357 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.4103626643645626,
"density_atomic": 0.025937982135301844,
"volume": 231.3210013293186,
"volume_molar": 23.217460512488397,
"formula_full": "Sr3 Mg3",
"formula_reduced": "SrMg",
"formula_anonymous": "AB",
"energy": -9.11970897,
"energy_per_atom": -1.519951495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.11970897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.975000Z",
"spacegroup": 38
},
{
"id": "mp-1073454",
"created_at": "2022-09-04T14:43:24.951851Z",
"structure_string": "Mg8 Si16\n1.0\n6.052044 0.000000 0.000000\n-0.009317 7.196189 0.000000\n-1.677137 -0.314755 9.747596\nMg Si\n8 16\ndirect\n0.787791 0.881611 0.630549 Mg\n0.124240 0.696472 0.121125 Mg\n0.724932 0.206542 0.400159 Mg\n0.366627 0.395313 0.866855 Mg\n0.212209 0.118389 0.369451 Mg\n0.875760 0.303528 0.878875 Mg\n0.275068 0.793458 0.599841 Mg\n0.633373 0.604687 0.133145 Mg\n0.979888 0.482838 0.618589 Si\n0.325137 0.313365 0.138540 Si\n0.906884 0.834849 0.353618 Si\n0.553391 0.009940 0.856323 Si\n0.020112 0.517162 0.381411 Si\n0.674863 0.686635 0.861460 Si\n0.093116 0.165151 0.646382 Si\n0.446609 0.990060 0.143677 Si\n0.514227 0.823795 0.365803 Si\n0.181233 0.003996 0.912208 Si\n0.587737 0.501997 0.625668 Si\n0.937534 0.315193 0.161257 Si\n0.485773 0.176205 0.634197 Si\n0.818767 0.996004 0.087792 Si\n0.412263 0.498003 0.374332 Si\n0.062466 0.684807 0.838743 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.518275889431296,
"density_atomic": 0.056533917754027184,
"volume": 424.52391331556646,
"volume_molar": 10.65226150821825,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.59171777,
"energy_per_atom": -3.9829882404166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.72771777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.508000Z",
"spacegroup": 2
},
{
"id": "mp-1077341",
"created_at": "2022-09-04T14:43:24.955532Z",
"structure_string": "Yb1 Cu4 Ni1\n1.0\n0.000000 3.447271 3.447271\n3.447271 0.000000 3.447271\n3.447271 3.447271 0.000000\nYb Cu Ni\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.624305 0.624305 0.127084 Cu\n0.624305 0.127084 0.624305 Cu\n0.127084 0.624305 0.624305 Cu\n0.624305 0.624305 0.624305 Cu\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Ni"
],
"chemical_system": "Cu-Ni-Yb",
"density": 9.848164060512714,
"density_atomic": 0.07323100208448097,
"volume": 81.93251258638058,
"volume_molar": 8.22348539359426,
"formula_full": "Yb1 Cu4 Ni1",
"formula_reduced": "YbCu4Ni",
"formula_anonymous": "ABC4",
"energy": -24.69581667,
"energy_per_atom": -4.115969445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.69581667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0190041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.942000Z",
"spacegroup": 216
},
{
"id": "mp-780488",
"created_at": "2022-09-04T14:43:33.144705Z",
"structure_string": "Li4 Cr4 P8 H20 O36\n1.0\n6.777385 0.000000 0.000000\n0.000000 7.764308 0.000000\n0.000000 0.000000 15.115909\nLi Cr P H O\n4 4 8 20 36\ndirect\n0.755903 0.759952 0.059163 Li\n0.255903 0.259952 0.440837 Li\n0.744097 0.759952 0.559163 Li\n0.244097 0.259952 0.940837 Li\n0.063350 0.249734 0.187291 Cr\n0.563350 0.749734 0.312709 Cr\n0.436650 0.249734 0.687291 Cr\n0.936650 0.749734 0.812709 Cr\n0.373589 0.939470 0.138265 P\n0.366717 0.563616 0.138046 P\n0.873589 0.439470 0.361735 P\n0.866717 0.063616 0.361954 P\n0.126411 0.939470 0.638265 P\n0.133283 0.563616 0.638046 P\n0.626411 0.439470 0.861735 P\n0.633283 0.063616 0.861954 P\n0.504480 0.506099 0.006425 H\n0.711252 0.349908 0.088777 H\n0.708653 0.146577 0.088302 H\n0.907091 0.852582 0.210094 H\n0.904868 0.645030 0.208908 H\n0.407091 0.352582 0.289906 H\n0.404868 0.145030 0.291092 H\n0.211252 0.849908 0.411223 H\n0.208653 0.646577 0.411698 H\n0.004480 0.006099 0.493575 H\n0.995520 0.506099 0.506425 H\n0.788748 0.349908 0.588777 H\n0.791347 0.146577 0.588302 H\n0.592909 0.852582 0.710094 H\n0.595132 0.645030 0.708908 H\n0.092909 0.352582 0.789906 H\n0.095132 0.145030 0.791092 H\n0.288748 0.849908 0.911223 H\n0.291347 0.646577 0.911698 H\n0.495520 0.006099 0.993575 H\n0.553033 0.950503 0.074103 O\n0.550964 0.550734 0.072672 O\n0.796763 0.247702 0.088923 O\n0.273708 0.751415 0.119721 O\n0.211882 0.434181 0.111433 O\n0.216087 0.069204 0.113172 O\n0.849499 0.750155 0.180964 O\n0.438191 0.944031 0.235126 O\n0.440587 0.555246 0.232937 O\n0.938191 0.444031 0.264874 O\n0.940587 0.055246 0.267063 O\n0.349499 0.250155 0.319036 O\n0.716087 0.569204 0.386828 O\n0.711882 0.934181 0.388567 O\n0.773708 0.251415 0.380279 O\n0.296763 0.747702 0.411077 O\n0.053033 0.450503 0.425897 O\n0.050964 0.050734 0.427328 O\n0.946967 0.950503 0.574103 O\n0.949036 0.550734 0.572672 O\n0.703237 0.247702 0.588923 O\n0.226292 0.751415 0.619721 O\n0.288118 0.434181 0.611433 O\n0.283913 0.069204 0.613172 O\n0.650501 0.750155 0.680964 O\n0.061809 0.944031 0.735126 O\n0.059413 0.555246 0.732937 O\n0.561809 0.444031 0.764874 O\n0.559413 0.055246 0.767063 O\n0.150501 0.250155 0.819036 O\n0.788118 0.934181 0.888567 O\n0.783913 0.569204 0.886828 O\n0.726292 0.251415 0.880279 O\n0.203237 0.747702 0.911077 O\n0.446967 0.450503 0.925897 O\n0.449036 0.050734 0.927328 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.25394462441809,
"density_atomic": 0.09051765943141968,
"volume": 795.4248977742349,
"volume_molar": 6.653000970007018,
"formula_full": "Li4 Cr4 P8 H20 O36",
"formula_reduced": "LiCrP2H5O9",
"formula_anonymous": "ABC2D5E9",
"energy": -481.82584718,
"energy_per_atom": -6.692025655277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.09784718,
"band_gap": 2.6141,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9993985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.306000Z",
"spacegroup": 33
},
{
"id": "mp-765289",
"created_at": "2022-09-04T14:43:33.319077Z",
"structure_string": "Li4 Sn4 P4 O16\n1.0\n5.396169 0.000000 0.000000\n0.000000 7.435516 0.000000\n0.000000 0.000000 10.513215\nLi Sn P O\n4 4 4 16\ndirect\n0.685500 0.287636 0.145640 Li\n0.185500 0.787636 0.354360 Li\n0.814500 0.287636 0.645640 Li\n0.314500 0.787636 0.854360 Li\n0.691290 0.785258 0.151968 Sn\n0.191290 0.285258 0.348032 Sn\n0.808710 0.785258 0.651968 Sn\n0.308710 0.285258 0.848032 Sn\n0.176982 0.537999 0.096257 P\n0.676982 0.037999 0.403743 P\n0.323018 0.537999 0.596257 P\n0.823018 0.037999 0.903743 P\n0.756095 0.070805 0.045222 O\n0.896859 0.495164 0.115471 O\n0.330554 0.371485 0.145106 O\n0.237380 0.709829 0.175696 O\n0.737380 0.209829 0.324304 O\n0.830554 0.871485 0.354894 O\n0.396859 0.995164 0.384529 O\n0.256095 0.570805 0.454778 O\n0.743905 0.070805 0.545222 O\n0.603141 0.495164 0.615471 O\n0.169446 0.371485 0.645106 O\n0.262620 0.709829 0.675696 O\n0.762620 0.209829 0.824304 O\n0.669446 0.871485 0.854894 O\n0.103141 0.995164 0.884529 O\n0.243905 0.570805 0.954778 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.4739728297960486,
"density_atomic": 0.06637825484469233,
"volume": 421.8248892730404,
"volume_molar": 9.072460211691654,
"formula_full": "Li4 Sn4 P4 O16",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -191.37695264,
"energy_per_atom": -6.834891165714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.38495264,
"band_gap": 3.2874,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.904000Z",
"spacegroup": 33
},
{
"id": "mp-558734",
"created_at": "2022-09-04T14:43:33.779153Z",
"structure_string": "Pb4 W4 O16\n1.0\n5.843518 0.000000 0.000000\n0.000000 7.917018 0.000000\n0.000000 2.102105 7.708103\nPb W O\n4 4 16\ndirect\n0.252688 0.367446 0.416482 Pb\n0.247312 0.367446 0.916482 Pb\n0.752688 0.632554 0.083518 Pb\n0.747312 0.632554 0.583518 Pb\n0.749586 0.171622 0.727838 W\n0.750414 0.171622 0.227838 W\n0.249586 0.828378 0.772162 W\n0.250414 0.828378 0.272162 W\n0.240900 0.836044 0.037715 O\n0.972978 0.352827 0.658720 O\n0.527460 0.356387 0.665124 O\n0.527022 0.352827 0.158720 O\n0.259100 0.836044 0.537715 O\n0.493431 0.003670 0.753815 O\n0.027460 0.643613 0.834876 O\n0.759100 0.163956 0.962285 O\n0.740900 0.163956 0.462285 O\n0.993431 0.996330 0.746185 O\n0.506569 0.996330 0.246185 O\n0.472978 0.647173 0.841280 O\n0.972540 0.356387 0.165124 O\n0.006569 0.003670 0.253815 O\n0.027022 0.647173 0.341280 O\n0.472540 0.643613 0.334876 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pb",
"W",
"O"
],
"chemical_system": "O-Pb-W",
"density": 8.475646697771147,
"density_atomic": 0.06730196027358516,
"volume": 356.60179736873994,
"volume_molar": 8.94794257926479,
"formula_full": "Pb4 W4 O16",
"formula_reduced": "PbWO4",
"formula_anonymous": "ABC4",
"energy": -194.30717713,
"energy_per_atom": -8.096132380416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.56317713,
"band_gap": 1.71,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.695000Z",
"spacegroup": 14
},
{
"id": "mp-1186635",
"created_at": "2022-09-04T14:43:33.898487Z",
"structure_string": "Pm1 Pr3\n1.0\n-2.616677 2.616677 5.268466\n2.616677 -2.616677 5.268466\n2.616677 2.616677 -5.268466\nPm Pr\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Pr"
],
"chemical_system": "Pm-Pr",
"density": 6.5334284763968915,
"density_atomic": 0.027721427110777387,
"volume": 144.29271566776234,
"volume_molar": 21.723776109848057,
"formula_full": "Pm1 Pr3",
"formula_reduced": "PmPr3",
"formula_anonymous": "AB3",
"energy": -19.03730315,
"energy_per_atom": -4.7593257875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.03730315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.124000Z",
"spacegroup": 139
},
{
"id": "mp-766499",
"created_at": "2022-09-04T14:43:24.965329Z",
"structure_string": "Li8 Mn6 B8 O24\n1.0\n9.147063 0.000000 0.000000\n0.000000 5.339827 0.000000\n0.000000 5.000643 9.685127\nLi Mn B O\n8 6 8 24\ndirect\n0.235639 0.503934 0.342472 Li\n0.908452 0.453264 0.366886 Li\n0.429322 0.542459 0.126858 Li\n0.740353 0.067008 0.619140 Li\n0.764361 0.503934 0.842472 Li\n0.091548 0.453264 0.866886 Li\n0.259647 0.067008 0.119140 Li\n0.570678 0.542459 0.626858 Li\n0.573105 0.985776 0.875119 Mn\n0.245787 0.948959 0.881958 Mn\n0.064201 0.015427 0.621993 Mn\n0.426895 0.985776 0.375119 Mn\n0.754213 0.948959 0.381958 Mn\n0.935799 0.015427 0.121993 Mn\n0.570996 0.448689 0.383655 B\n0.907115 0.964263 0.867269 B\n0.075042 0.549708 0.117355 B\n0.413972 0.027797 0.635374 B\n0.092885 0.964263 0.367269 B\n0.429004 0.448689 0.883655 B\n0.586028 0.027797 0.135374 B\n0.924958 0.549708 0.617355 B\n0.563845 0.863642 0.068933 O\n0.921338 0.320421 0.589451 O\n0.202963 0.700134 0.107163 O\n0.540958 0.118135 0.678119 O\n0.278007 0.092733 0.664084 O\n0.943639 0.624876 0.154557 O\n0.438157 0.384096 0.341716 O\n0.697875 0.300027 0.401866 O\n0.778313 0.862945 0.847651 O\n0.036659 0.877334 0.825897 O\n0.080526 0.160645 0.419565 O\n0.427838 0.676661 0.913136 O\n0.078662 0.320421 0.089451 O\n0.436155 0.863642 0.568933 O\n0.797037 0.700134 0.607163 O\n0.459042 0.118135 0.178119 O\n0.721993 0.092733 0.164084 O\n0.056361 0.624876 0.654557 O\n0.561843 0.384096 0.841716 O\n0.221687 0.862945 0.347651 O\n0.963341 0.877334 0.325897 O\n0.302125 0.300027 0.901866 O\n0.572162 0.676661 0.413136 O\n0.919474 0.160645 0.919565 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.0034531205349264,
"density_atomic": 0.09723970989371421,
"volume": 473.0577667321233,
"volume_molar": 6.193087954069765,
"formula_full": "Li8 Mn6 B8 O24",
"formula_reduced": "Li4Mn3(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -356.20806131,
"energy_per_atom": -7.743653506739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.71206131,
"band_gap": 0.4946999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0021059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.197000Z",
"spacegroup": 7
},
{
"id": "mp-764917",
"created_at": "2022-09-04T14:43:24.969781Z",
"structure_string": "Li12 V4 O12 F4\n1.0\n-4.157385 4.159838 4.204691\n4.135541 -4.157437 4.180264\n4.164790 4.165265 -4.202299\nLi V O F\n12 4 12 4\ndirect\n0.984282 0.499326 0.244177 Li\n0.516164 0.006931 0.264181 Li\n0.753261 0.264815 0.757923 Li\n0.751598 0.485676 0.482003 Li\n0.736305 0.729480 0.239979 Li\n0.256129 0.501208 0.996674 Li\n0.488574 0.481442 0.758660 Li\n0.508703 0.261127 0.002695 Li\n0.000756 0.252242 0.504001 Li\n0.506904 0.742281 0.504376 Li\n0.262032 0.004457 0.513779 Li\n0.246558 0.736304 0.740455 Li\n0.741282 0.019362 0.000174 V\n0.256806 0.276232 0.256969 V\n0.976919 0.732898 0.976546 V\n0.000023 0.020948 0.740550 V\n0.755562 0.231395 0.241751 O\n0.762287 0.520789 0.999691 O\n0.222443 0.006933 0.998244 O\n0.998840 0.244335 0.000410 O\n0.996756 0.995283 0.218637 O\n0.485078 0.479236 0.248583 O\n0.518325 0.987782 0.765074 O\n0.005705 0.530572 0.774168 O\n0.246889 0.470553 0.481090 O\n0.765979 0.991570 0.519832 O\n0.237845 0.231295 0.751098 O\n0.767215 0.770675 0.765129 O\n0.493931 0.243819 0.491007 F\n0.246675 0.762517 0.250351 F\n0.502302 0.760247 0.006159 F\n0.007874 0.758274 0.505636 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.1814453654541643,
"density_atomic": 0.11045811182415334,
"volume": 289.70258020473165,
"volume_molar": 5.451967864150262,
"formula_full": "Li12 V4 O12 F4",
"formula_reduced": "Li3VO3F",
"formula_anonymous": "ABC3D3",
"energy": -208.81860924,
"energy_per_atom": -6.52558153875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.92660924,
"band_gap": 1.4804,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.002000Z",
"spacegroup": 1
}
]
}