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=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=39",
"results": [
{
"id": "mp-676074",
"created_at": "2022-09-04T14:44:20.275449Z",
"structure_string": "Na4 Th2 F12\n1.0\n5.974158 3.412744 0.000000\n-5.974158 3.412744 0.000000\n0.000000 2.301521 6.590885\nNa Th F\n4 2 12\ndirect\n0.918815 0.081185 0.750000 Na\n0.243006 0.756994 0.750000 Na\n0.081185 0.918815 0.250000 Na\n0.756994 0.243006 0.250000 Na\n0.592730 0.407270 0.750000 Th\n0.407270 0.592730 0.250000 Th\n0.530465 0.684848 0.884197 F\n0.229753 0.066862 0.871340 F\n0.066862 0.229753 0.371340 F\n0.860993 0.371344 0.874063 F\n0.770247 0.933138 0.128660 F\n0.684848 0.530465 0.384197 F\n0.469535 0.315152 0.115803 F\n0.371344 0.860993 0.374063 F\n0.315152 0.469535 0.615803 F\n0.139007 0.628656 0.125937 F\n0.933138 0.770247 0.628660 F\n0.628656 0.139007 0.625937 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Th",
"F"
],
"chemical_system": "F-Na-Th",
"density": 4.844175815554495,
"density_atomic": 0.06697586932994486,
"volume": 268.75351048190447,
"volume_molar": 8.991508165923133,
"formula_full": "Na4 Th2 F12",
"formula_reduced": "Na2ThF6",
"formula_anonymous": "AB2C6",
"energy": -112.25383791,
"energy_per_atom": -6.236324328333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.70983791,
"band_gap": 6.254999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.062000Z",
"spacegroup": 15
},
{
"id": "mp-779712",
"created_at": "2022-09-04T14:44:20.279775Z",
"structure_string": "Ti34 N12 O48\n1.0\n9.662522 0.000000 0.000000\n0.000000 10.027940 0.000000\n0.000000 0.000000 11.488282\nTi N O\n34 12 48\ndirect\n0.114050 0.179512 0.000000 Ti\n0.386904 0.692618 0.000000 Ti\n0.114050 0.820488 0.000000 Ti\n0.051820 0.500000 0.000000 Ti\n0.386904 0.307382 0.000000 Ti\n0.887957 0.677849 0.166778 Ti\n0.606435 0.173203 0.162068 Ti\n0.887957 0.322151 0.166778 Ti\n0.945673 0.000000 0.165157 Ti\n0.606435 0.826797 0.162068 Ti\n0.551470 0.500000 0.162076 Ti\n0.054327 0.500000 0.334843 Ti\n0.112043 0.822151 0.333222 Ti\n0.393565 0.326797 0.337932 Ti\n0.393565 0.673203 0.337932 Ti\n0.112043 0.177849 0.333222 Ti\n0.448530 0.000000 0.337924 Ti\n0.885950 0.320488 0.500000 Ti\n0.948180 0.000000 0.500000 Ti\n0.613096 0.807382 0.500000 Ti\n0.613096 0.192618 0.500000 Ti\n0.885950 0.679512 0.500000 Ti\n0.393565 0.326797 0.662068 Ti\n0.112043 0.822151 0.666778 Ti\n0.112043 0.177849 0.666778 Ti\n0.448530 0.000000 0.662076 Ti\n0.054327 0.500000 0.665157 Ti\n0.393565 0.673203 0.662068 Ti\n0.887957 0.322151 0.833222 Ti\n0.551470 0.500000 0.837924 Ti\n0.606435 0.173203 0.837932 Ti\n0.887957 0.677849 0.833222 Ti\n0.945673 0.000000 0.834843 Ti\n0.606435 0.826797 0.837932 Ti\n0.016560 0.000000 0.000000 N\n0.477088 0.500000 0.000000 N\n0.981152 0.500000 0.167960 N\n0.529886 0.000000 0.181985 N\n0.018848 0.000000 0.332040 N\n0.470114 0.500000 0.318015 N\n0.983440 0.500000 0.500000 N\n0.522912 0.000000 0.500000 N\n0.018848 0.000000 0.667960 N\n0.470114 0.500000 0.681985 N\n0.529886 0.000000 0.818015 N\n0.981152 0.500000 0.832040 N\n0.933173 0.316130 0.000000 O\n0.293554 0.139963 0.000000 O\n0.199653 0.628439 0.000000 O\n0.574124 0.802498 0.000000 O\n0.293554 0.860037 0.000000 O\n0.933173 0.683870 0.000000 O\n0.199653 0.371561 0.000000 O\n0.574124 0.197502 0.000000 O\n0.798312 0.868760 0.166264 O\n0.798312 0.131240 0.166264 O\n0.440609 0.311554 0.164869 O\n0.061614 0.186559 0.166344 O\n0.061614 0.813441 0.166344 O\n0.440609 0.688446 0.164869 O\n0.703258 0.630284 0.168846 O\n0.703258 0.369716 0.168846 O\n0.938386 0.313441 0.333656 O\n0.938386 0.686559 0.333656 O\n0.201688 0.631240 0.333736 O\n0.296742 0.869716 0.331154 O\n0.201688 0.368760 0.333736 O\n0.559391 0.811554 0.335131 O\n0.296742 0.130284 0.331154 O\n0.559391 0.188446 0.335131 O\n0.066827 0.183870 0.500000 O\n0.066827 0.816130 0.500000 O\n0.425876 0.302498 0.500000 O\n0.706446 0.360037 0.500000 O\n0.800347 0.871561 0.500000 O\n0.800347 0.128439 0.500000 O\n0.425876 0.697502 0.500000 O\n0.706446 0.639963 0.500000 O\n0.938386 0.313441 0.666344 O\n0.201688 0.368760 0.666264 O\n0.296742 0.130284 0.668846 O\n0.296742 0.869716 0.668846 O\n0.559391 0.188446 0.664869 O\n0.559391 0.811554 0.664869 O\n0.938386 0.686559 0.666344 O\n0.201688 0.631240 0.666264 O\n0.440609 0.311554 0.835131 O\n0.440609 0.688446 0.835131 O\n0.703258 0.369716 0.831154 O\n0.703258 0.630284 0.831154 O\n0.798312 0.868760 0.833736 O\n0.798312 0.131240 0.833736 O\n0.061614 0.186559 0.833656 O\n0.061614 0.813441 0.833656 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.8241077775373102,
"density_atomic": 0.08444433957835695,
"volume": 1113.1592770972675,
"volume_molar": 7.13149133508467,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -893.0499778599999,
"energy_per_atom": -9.500531679361702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.74197786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.815000Z",
"spacegroup": 59
},
{
"id": "mp-1018094",
"created_at": "2022-09-04T14:44:20.284554Z",
"structure_string": "Ba1 Ga1 Sn1 H1\n1.0\n2.304672 -3.991809 0.000000\n2.304672 3.991809 0.000000\n0.000000 0.000000 5.398081\nBa Ga Sn H\n1 1 1 1\ndirect\n0.333333 0.666667 0.000150 Ba\n0.000000 0.000000 0.586706 Ga\n0.666667 0.333333 0.459253 Sn\n0.000000 0.000000 0.910192 H\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"Sn",
"H"
],
"chemical_system": "Ba-Ga-H-Sn",
"density": 5.4631140430891625,
"density_atomic": 0.04027279024592811,
"volume": 99.32264378936175,
"volume_molar": 14.953373538871906,
"formula_full": "Ba1 Ga1 Sn1 H1",
"formula_reduced": "BaGaSnH",
"formula_anonymous": "ABCD",
"energy": -14.5174015,
"energy_per_atom": -3.629350375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.3384015,
"band_gap": 0.2042999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.937000Z",
"spacegroup": 156
},
{
"id": "mp-1038678",
"created_at": "2022-09-04T14:44:20.417295Z",
"structure_string": "Sr1 Mg30 Bi1 O32\n1.0\n8.703109 0.000000 0.000000\n0.000000 8.703109 0.000000\n0.000000 0.000000 8.709836\nSr Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248167 0.248167 0.000000 Mg\n0.248167 0.751833 0.000000 Mg\n0.751833 0.248167 0.000000 Mg\n0.751833 0.751833 0.000000 Mg\n0.249740 0.249740 0.500000 Mg\n0.249740 0.750260 0.500000 Mg\n0.750260 0.249740 0.500000 Mg\n0.750260 0.750260 0.500000 Mg\n0.000000 0.254280 0.255429 Mg\n0.000000 0.745720 0.255429 Mg\n0.500000 0.243801 0.256900 Mg\n0.500000 0.756199 0.256900 Mg\n0.000000 0.254280 0.744571 Mg\n0.000000 0.745720 0.744571 Mg\n0.500000 0.243801 0.743100 Mg\n0.500000 0.756199 0.743100 Mg\n0.254280 0.000000 0.255429 Mg\n0.243801 0.500000 0.256900 Mg\n0.745720 0.000000 0.255429 Mg\n0.756199 0.500000 0.256900 Mg\n0.254280 0.000000 0.744571 Mg\n0.243801 0.500000 0.743100 Mg\n0.745720 0.000000 0.744571 Mg\n0.756199 0.500000 0.743100 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.269777 O\n0.000000 0.500000 0.255073 O\n0.500000 0.000000 0.255073 O\n0.500000 0.500000 0.270012 O\n0.000000 0.000000 0.730223 O\n0.000000 0.500000 0.744927 O\n0.500000 0.000000 0.744927 O\n0.500000 0.500000 0.729988 O\n0.250586 0.250586 0.248181 O\n0.250586 0.749414 0.248181 O\n0.749414 0.250586 0.248181 O\n0.749414 0.749414 0.248181 O\n0.250586 0.250586 0.751819 O\n0.250586 0.749414 0.751819 O\n0.749414 0.250586 0.751819 O\n0.749414 0.749414 0.751819 O\n0.000000 0.268015 0.000000 O\n0.000000 0.731985 0.000000 O\n0.500000 0.234089 0.000000 O\n0.500000 0.765911 0.000000 O\n0.000000 0.253361 0.500000 O\n0.000000 0.746639 0.500000 O\n0.500000 0.247526 0.500000 O\n0.500000 0.752474 0.500000 O\n0.268015 0.000000 0.000000 O\n0.234089 0.500000 0.000000 O\n0.731985 0.000000 0.000000 O\n0.765911 0.500000 0.000000 O\n0.253361 0.000000 0.500000 O\n0.247526 0.500000 0.500000 O\n0.746639 0.000000 0.500000 O\n0.752474 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 3.8705323390066813,
"density_atomic": 0.097011037849779,
"volume": 659.7187435423957,
"volume_molar": 6.207686149410387,
"formula_full": "Sr1 Mg30 Bi1 O32",
"formula_reduced": "SrMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -396.50083233,
"energy_per_atom": -6.19532550515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.51683233,
"band_gap": 0.1676999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.435000Z",
"spacegroup": 123
},
{
"id": "mp-23465",
"created_at": "2022-09-04T14:44:20.518221Z",
"structure_string": "Cs2 Te1 Cl6\n1.0\n0.000000 5.428022 5.428022\n5.428022 0.000000 5.428022\n5.428022 5.428022 0.000000\nCs Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Te\n0.763307 0.236693 0.763307 Cl\n0.236693 0.236693 0.763307 Cl\n0.763307 0.763307 0.236693 Cl\n0.236693 0.763307 0.236693 Cl\n0.236693 0.763307 0.763307 Cl\n0.763307 0.236693 0.236693 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Te",
"Cl"
],
"chemical_system": "Cl-Cs-Te",
"density": 3.1467286800259937,
"density_atomic": 0.028137643064291763,
"volume": 319.85621466005097,
"volume_molar": 21.402434973817805,
"formula_full": "Cs2 Te1 Cl6",
"formula_reduced": "Cs2TeCl6",
"formula_anonymous": "AB2C6",
"energy": -31.51596939,
"energy_per_atom": -3.5017743766666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.83196939,
"band_gap": 2.7815000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.741000Z",
"spacegroup": 225
},
{
"id": "mp-1196974",
"created_at": "2022-09-04T14:44:20.565532Z",
"structure_string": "Sr4 Co8 B4 P4 O28\n1.0\n9.085707 0.000000 0.000000\n0.000000 6.529620 0.000000\n0.000000 3.662879 9.478284\nSr Co B P O\n4 8 4 4 28\ndirect\n0.703036 0.164547 0.485973 Sr\n0.203036 0.835453 0.014027 Sr\n0.296964 0.835453 0.514027 Sr\n0.796964 0.164547 0.985973 Sr\n0.821616 0.708298 0.855406 Co\n0.321616 0.291702 0.644594 Co\n0.178384 0.291702 0.144594 Co\n0.678384 0.708298 0.355406 Co\n0.053637 0.430335 0.379303 Co\n0.553637 0.569665 0.120697 Co\n0.946363 0.569665 0.620697 Co\n0.446363 0.430335 0.879303 Co\n0.622675 0.535822 0.670162 B\n0.122675 0.464178 0.829838 B\n0.377325 0.464178 0.329838 B\n0.877325 0.535822 0.170162 B\n0.008990 0.041258 0.691377 P\n0.508990 0.958742 0.808623 P\n0.991010 0.958742 0.308623 P\n0.491010 0.041258 0.191377 P\n0.955008 0.271133 0.590646 O\n0.455008 0.728867 0.909354 O\n0.044992 0.728867 0.409354 O\n0.544992 0.271133 0.090646 O\n0.977038 0.989710 0.850694 O\n0.477038 0.010290 0.649306 O\n0.022962 0.010290 0.149306 O\n0.522962 0.989710 0.350694 O\n0.912575 0.876297 0.647525 O\n0.412575 0.123703 0.852475 O\n0.087425 0.123703 0.352475 O\n0.587425 0.876297 0.147525 O\n0.664133 0.496464 0.809154 O\n0.164133 0.503536 0.690846 O\n0.335867 0.503536 0.190846 O\n0.835867 0.496464 0.309154 O\n0.972174 0.469171 0.853281 O\n0.472174 0.530829 0.646719 O\n0.027826 0.530829 0.146719 O\n0.527826 0.469171 0.353281 O\n0.176240 0.015751 0.674559 O\n0.676240 0.984249 0.825441 O\n0.823760 0.984249 0.325441 O\n0.323760 0.015751 0.174559 O\n0.773268 0.576935 0.065041 O\n0.273268 0.423065 0.434959 O\n0.226732 0.423065 0.934959 O\n0.726732 0.576935 0.565041 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sr",
"Co",
"B",
"P",
"O"
],
"chemical_system": "B-Co-O-P-Sr",
"density": 4.243752092751546,
"density_atomic": 0.0853620595592978,
"volume": 562.3107062764367,
"volume_molar": 7.054821300107744,
"formula_full": "Sr4 Co8 B4 P4 O28",
"formula_reduced": "SrCo2BPO7",
"formula_anonymous": "ABCD2E7",
"energy": -363.11398275,
"energy_per_atom": -7.564874640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.77398275,
"band_gap": 1.2083,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.521000Z",
"spacegroup": 14
},
{
"id": "mp-1078377",
"created_at": "2022-09-04T14:44:20.605229Z",
"structure_string": "Li2 Nb2 O6\n1.0\n5.080433 -2.642424 0.000000\n5.080433 2.642424 0.000000\n3.706062 0.000000 4.365583\nLi Nb O\n2 2 6\ndirect\n0.637810 0.637810 0.637810 Li\n0.362190 0.362190 0.362190 Li\n0.855609 0.855609 0.855609 Nb\n0.144391 0.144391 0.144391 Nb\n0.783916 0.045837 0.437851 O\n0.437851 0.783916 0.045837 O\n0.045837 0.437851 0.783916 O\n0.216084 0.954163 0.562149 O\n0.562149 0.216084 0.954163 O\n0.954163 0.562149 0.216084 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.189015426462623,
"density_atomic": 0.08531482832522691,
"volume": 117.21291827347063,
"volume_molar": 7.058726927332164,
"formula_full": "Li2 Nb2 O6",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
"energy": -82.49632965,
"energy_per_atom": -8.249632965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.37432965,
"band_gap": 3.7773,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.716000Z",
"spacegroup": 148
},
{
"id": "mp-1044729",
"created_at": "2022-09-04T14:44:20.271523Z",
"structure_string": "Pr2 V4 O12\n1.0\n5.414411 0.000000 0.000000\n0.000000 5.426325 0.000000\n0.000000 0.029116 7.618787\nPr V O\n2 4 12\ndirect\n0.009145 0.278346 0.257462 Pr\n0.509145 0.721654 0.742538 Pr\n0.002062 0.756853 0.502446 V\n0.035614 0.760569 0.006853 V\n0.535614 0.239431 0.993147 V\n0.502062 0.243147 0.497554 V\n0.053804 0.756682 0.760099 O\n0.234812 0.031751 0.474761 O\n0.219358 0.028037 0.030413 O\n0.256204 0.522447 0.026828 O\n0.251425 0.525459 0.476617 O\n0.448079 0.254594 0.760286 O\n0.553804 0.243318 0.239901 O\n0.734812 0.968249 0.525239 O\n0.719358 0.971963 0.969587 O\n0.751425 0.474541 0.523383 O\n0.756204 0.477553 0.973172 O\n0.948079 0.745406 0.239714 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"V",
"O"
],
"chemical_system": "O-Pr-V",
"density": 5.026469381936179,
"density_atomic": 0.08041362719997568,
"volume": 223.84265735503902,
"volume_molar": 7.488955503802747,
"formula_full": "Pr2 V4 O12",
"formula_reduced": "PrV2O6",
"formula_anonymous": "AB2C6",
"energy": -154.90072867,
"energy_per_atom": -8.605596037222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.85672867,
"band_gap": 0.8094000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.878000Z",
"spacegroup": 4
},
{
"id": "mp-1218330",
"created_at": "2022-09-04T14:44:20.277503Z",
"structure_string": "Sr1 Ca1 S2\n1.0\n4.174071 0.000000 0.000000\n0.000000 4.174071 0.000000\n0.000000 0.000000 5.900896\nSr Ca S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"S"
],
"chemical_system": "Ca-S-Sr",
"density": 3.098300033632671,
"density_atomic": 0.03890651818440816,
"volume": 102.81053629730879,
"volume_molar": 15.478488029837068,
"formula_full": "Sr1 Ca1 S2",
"formula_reduced": "SrCaS2",
"formula_anonymous": "ABC2",
"energy": -21.44015002,
"energy_per_atom": -5.360037505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.43415002,
"band_gap": 2.4232,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.235000Z",
"spacegroup": 123
},
{
"id": "mp-753525",
"created_at": "2022-09-04T14:44:20.280646Z",
"structure_string": "V4 O4 F12\n1.0\n5.359790 0.000000 0.000000\n0.000000 5.359790 0.000000\n0.000000 0.000000 9.212330\nV O F\n4 4 12\ndirect\n0.610372 0.920630 0.502092 V\n0.920630 0.389628 0.252092 V\n0.079370 0.610372 0.752092 V\n0.389628 0.079370 0.002092 V\n0.574855 0.171823 0.589996 O\n0.828177 0.574855 0.839996 O\n0.171823 0.425145 0.339996 O\n0.425145 0.828177 0.089996 O\n0.551642 0.297193 0.123174 F\n0.645611 0.073738 0.881579 F\n0.702807 0.551642 0.373174 F\n0.814008 0.069486 0.344434 F\n0.926262 0.645611 0.131579 F\n0.930514 0.814008 0.594434 F\n0.069486 0.185992 0.094434 F\n0.073738 0.354389 0.631579 F\n0.185992 0.930514 0.844434 F\n0.297193 0.448358 0.873174 F\n0.354389 0.926262 0.381579 F\n0.448358 0.702807 0.623174 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.1105838533551067,
"density_atomic": 0.07557270386176927,
"volume": 264.6458175769678,
"volume_molar": 7.968671824968911,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
"energy": -132.847721,
"energy_per_atom": -6.642386050000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.755721,
"band_gap": 3.2113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.101000Z",
"spacegroup": 76
},
{
"id": "mp-30420",
"created_at": "2022-09-04T14:44:20.281276Z",
"structure_string": "Sr20 Au20\n1.0\n4.819416 0.000000 0.000000\n0.000000 6.233213 0.000000\n0.000000 2.970550 40.317460\nSr Au\n20 20\ndirect\n0.750000 0.941845 0.086424 Sr\n0.250000 0.058155 0.913576 Sr\n0.750000 0.659453 0.186316 Sr\n0.250000 0.340547 0.813684 Sr\n0.750000 0.842805 0.286563 Sr\n0.250000 0.157195 0.713437 Sr\n0.750000 0.035730 0.386353 Sr\n0.250000 0.964270 0.613647 Sr\n0.750000 0.762777 0.486359 Sr\n0.250000 0.237223 0.513641 Sr\n0.750000 0.478106 0.586085 Sr\n0.250000 0.521894 0.413915 Sr\n0.750000 0.655012 0.686002 Sr\n0.250000 0.344988 0.313998 Sr\n0.750000 0.853244 0.786055 Sr\n0.250000 0.146756 0.213945 Sr\n0.750000 0.573722 0.886077 Sr\n0.250000 0.426278 0.113923 Sr\n0.750000 0.749243 0.986258 Sr\n0.250000 0.250757 0.013742 Sr\n0.750000 0.455879 0.057959 Au\n0.250000 0.544121 0.942041 Au\n0.750000 0.173583 0.158225 Au\n0.250000 0.826417 0.841775 Au\n0.750000 0.355523 0.258170 Au\n0.250000 0.644477 0.741830 Au\n0.750000 0.549329 0.358248 Au\n0.250000 0.450671 0.641752 Au\n0.750000 0.274701 0.457921 Au\n0.250000 0.725299 0.542079 Au\n0.750000 0.992534 0.557827 Au\n0.250000 0.007466 0.442173 Au\n0.750000 0.168848 0.657551 Au\n0.250000 0.831152 0.342449 Au\n0.750000 0.364640 0.757596 Au\n0.250000 0.635360 0.242404 Au\n0.750000 0.089459 0.857648 Au\n0.250000 0.910541 0.142352 Au\n0.750000 0.262366 0.957878 Au\n0.250000 0.737634 0.042122 Au\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Sr",
"Au"
],
"chemical_system": "Au-Sr",
"density": 7.80358106533422,
"density_atomic": 0.03302633978046494,
"volume": 1211.154498678657,
"volume_molar": 18.234357182875268,
"formula_full": "Sr20 Au20",
"formula_reduced": "SrAu",
"formula_anonymous": "AB",
"energy": -130.44320637,
"energy_per_atom": -3.2610801592500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.44320637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0352473,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.885000Z",
"spacegroup": 11
},
{
"id": "mp-530748",
"created_at": "2022-09-04T14:44:18.893548Z",
"structure_string": "Mg8 Al16 O32\n1.0\n2.878852 4.996302 0.000000\n-2.878852 4.996302 0.000000\n0.000000 3.362949 18.911582\nMg Al O\n8 16 32\ndirect\n0.844327 0.844327 0.966334 Mg\n0.594918 0.594918 0.714308 Mg\n0.250933 0.250933 0.747392 Mg\n0.873036 0.873036 0.375872 Mg\n0.094297 0.094297 0.222419 Mg\n0.654056 0.654056 0.533240 Mg\n0.500187 0.500187 0.998685 Mg\n0.403585 0.403585 0.278491 Mg\n0.379615 0.379615 0.875299 Al\n0.865605 0.379493 0.875311 Al\n0.379493 0.865605 0.875311 Al\n0.126007 0.126007 0.625087 Al\n0.623428 0.125516 0.624913 Al\n0.348698 0.348698 0.468844 Al\n0.125516 0.623428 0.624913 Al\n0.382121 0.871598 0.374842 Al\n0.904618 0.904618 0.786298 Al\n0.999825 0.999825 0.502953 Al\n0.871598 0.382121 0.374842 Al\n0.627344 0.627344 0.125296 Al\n0.119160 0.627723 0.125677 Al\n0.748647 0.748647 0.251069 Al\n0.627723 0.119160 0.125677 Al\n0.155875 0.155875 0.032715 Al\n0.676669 0.217343 0.929189 O\n0.560485 0.560485 0.819016 O\n0.217343 0.676669 0.929189 O\n0.676546 0.676546 0.929236 O\n0.427594 0.969041 0.676135 O\n0.067848 0.067848 0.817916 O\n0.546380 0.068043 0.818004 O\n0.188838 0.188838 0.933424 O\n0.969041 0.427594 0.676135 O\n0.312092 0.312092 0.563932 O\n0.427326 0.427326 0.676000 O\n0.068043 0.546380 0.818004 O\n0.189428 0.706784 0.441034 O\n0.831293 0.831293 0.566993 O\n0.268746 0.832664 0.567947 O\n0.936957 0.936957 0.688034 O\n0.706784 0.189428 0.441034 O\n0.067674 0.067674 0.326922 O\n0.832664 0.268746 0.567947 O\n0.182353 0.182353 0.438633 O\n0.918495 0.475180 0.183969 O\n0.574327 0.574327 0.315765 O\n0.680617 0.680617 0.429426 O\n0.810021 0.810021 0.071870 O\n0.475180 0.918495 0.183969 O\n0.026137 0.565494 0.312228 O\n0.920495 0.920495 0.185000 O\n0.565494 0.026137 0.312228 O\n0.313895 0.313895 0.067540 O\n0.804418 0.314102 0.067430 O\n0.442103 0.442103 0.172632 O\n0.314102 0.804418 0.067430 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.473868256655825,
"density_atomic": 0.10293478251094784,
"volume": 544.03379143531,
"volume_molar": 5.85044298253557,
"formula_full": "Mg8 Al16 O32",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -418.50914092,
"energy_per_atom": -7.473377516428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.52514092,
"band_gap": 4.1392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.938000Z",
"spacegroup": 8
}
]
}