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=-is_theoretical&page=11502",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=11500",
"results": [
{
"id": "mp-10004",
"created_at": "2022-09-04T14:46:23.058326Z",
"structure_string": "Mo12 P4\n1.0\n-4.927503 4.927503 2.424809\n4.927503 -4.927503 2.424809\n4.927503 4.927503 -2.424809\nMo P\n12 4\ndirect\n0.931622 0.931622 0.401971 Mo\n0.068378 0.470349 0.000000 Mo\n0.470349 0.068378 0.000000 Mo\n0.529651 0.529651 0.598029 Mo\n0.000000 0.354763 0.354763 Mo\n0.645237 0.000000 0.645237 Mo\n0.354763 0.000000 0.354763 Mo\n0.000000 0.645237 0.645237 Mo\n0.139259 0.139259 0.814585 Mo\n0.860741 0.675326 0.000000 Mo\n0.675326 0.860741 0.000000 Mo\n0.324674 0.324674 0.185415 Mo\n0.500000 0.208392 0.708392 P\n0.791608 0.500000 0.291608 P\n0.208392 0.500000 0.708392 P\n0.500000 0.791608 0.291608 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"P"
],
"chemical_system": "Mo-P",
"density": 8.991405458440736,
"density_atomic": 0.06794048789408202,
"volume": 235.50022226722461,
"volume_molar": 8.863846796903207,
"formula_full": "Mo12 P4",
"formula_reduced": "Mo3P",
"formula_anonymous": "AB3",
"energy": -157.39954316,
"energy_per_atom": -9.8374714475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.39954316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.080000Z",
"spacegroup": 121
},
{
"id": "mp-20505",
"created_at": "2022-09-04T14:46:23.087417Z",
"structure_string": "Ta2 In1 Cu1 Te4\n1.0\n-3.272694 3.272694 6.264814\n3.272694 -3.272694 6.264814\n3.272694 3.272694 -6.264814\nTa In Cu Te\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ta\n0.250000 0.750000 0.500000 Ta\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Cu\n0.423264 0.851669 0.000000 Te\n0.851669 0.423264 0.000000 Te\n0.148331 0.148331 0.571595 Te\n0.576736 0.576736 0.428405 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ta",
"In",
"Cu",
"Te"
],
"chemical_system": "Cu-In-Ta-Te",
"density": 6.500282380376803,
"density_atomic": 0.02980650214520816,
"volume": 268.39781337060106,
"volume_molar": 20.204117647424617,
"formula_full": "Ta2 In1 Cu1 Te4",
"formula_reduced": "Ta2InCuTe4",
"formula_anonymous": "ABC2D4",
"energy": -42.27788233,
"energy_per_atom": -5.28473529125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.58988233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8834661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.946000Z",
"spacegroup": 121
},
{
"id": "mp-1192425",
"created_at": "2022-09-04T14:46:22.597911Z",
"structure_string": "Y6 Co18\n1.0\n2.491617 -4.315608 0.000000\n2.491617 4.315608 0.000000\n0.000000 0.000000 16.117990\nY Co\n6 18\ndirect\n0.333333 0.666667 0.959789 Y\n0.666667 0.333333 0.040211 Y\n0.666667 0.333333 0.459789 Y\n0.333333 0.666667 0.540211 Y\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.166182 0.833818 0.371733 Co\n0.166182 0.332364 0.371733 Co\n0.667636 0.833818 0.371733 Co\n0.833818 0.166182 0.628267 Co\n0.833818 0.667636 0.628267 Co\n0.332364 0.166182 0.628267 Co\n0.833818 0.166182 0.871733 Co\n0.833818 0.667636 0.871733 Co\n0.332364 0.166182 0.871733 Co\n0.166182 0.833818 0.128267 Co\n0.166182 0.332364 0.128267 Co\n0.667636 0.833818 0.128267 Co\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.000000 0.000000 0.250000 Co\n0.000000 0.000000 0.750000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Y",
"Co"
],
"chemical_system": "Co-Y",
"density": 7.637243426201568,
"density_atomic": 0.06923841049298002,
"volume": 346.62840797642696,
"volume_molar": 8.697687767703124,
"formula_full": "Y6 Co18",
"formula_reduced": "YCo3",
"formula_anonymous": "AB3",
"energy": -169.29220327,
"energy_per_atom": -7.053841802916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.29220327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0162972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.870000Z",
"spacegroup": 194
},
{
"id": "mp-7680",
"created_at": "2022-09-04T14:46:22.616192Z",
"structure_string": "K2 Ca1 Cu1 N6 O12\n1.0\n0.000000 5.216456 5.488141\n5.204851 0.000000 5.488141\n5.204851 5.216456 0.000000\nK Ca Cu N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cu\n0.801319 0.198681 0.801319 N\n0.198681 0.801319 0.198681 N\n0.779493 0.779493 0.220507 N\n0.220507 0.220507 0.779493 N\n0.801276 0.198724 0.198724 N\n0.198724 0.801276 0.801276 N\n0.163542 0.640607 0.836458 O\n0.836458 0.359393 0.163542 O\n0.640607 0.163542 0.359393 O\n0.614873 0.820144 0.179856 O\n0.820144 0.614873 0.385127 O\n0.179856 0.385127 0.614873 O\n0.364505 0.635495 0.157868 O\n0.842132 0.157868 0.635495 O\n0.157868 0.842132 0.364505 O\n0.635495 0.364505 0.842132 O\n0.385127 0.179856 0.820144 O\n0.359393 0.836458 0.640607 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ca",
"Cu",
"N",
"O"
],
"chemical_system": "Ca-Cu-K-N-O",
"density": 2.5511537004476827,
"density_atomic": 0.07382162053014367,
"volume": 298.0156740262389,
"volume_molar": 8.15769244396494,
"formula_full": "K2 Ca1 Cu1 N6 O12",
"formula_reduced": "K2CaCu(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -143.35087408,
"energy_per_atom": -6.515948821818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.10687408,
"band_gap": 0.2538,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0009515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.675000Z",
"spacegroup": 69
},
{
"id": "mp-542832",
"created_at": "2022-09-04T14:46:22.617448Z",
"structure_string": "Ba3 Lu4 O9\n1.0\n8.534236 -3.013863 0.000000\n8.534236 3.013863 0.000000\n7.469892 0.000000 5.110506\nBa Lu O\n3 4 9\ndirect\n0.997322 0.997322 0.997322 Ba\n0.161337 0.161337 0.161337 Ba\n0.581481 0.581481 0.581481 Ba\n0.422157 0.422157 0.422157 Lu\n0.860695 0.860695 0.860695 Lu\n0.736519 0.736519 0.736519 Lu\n0.297845 0.297845 0.297845 Lu\n0.084331 0.074348 0.578901 O\n0.074348 0.578901 0.084331 O\n0.578901 0.084331 0.074348 O\n0.618594 0.122793 0.664203 O\n0.122793 0.664203 0.618594 O\n0.664203 0.618594 0.122793 O\n0.482619 0.034019 0.551537 O\n0.034019 0.551537 0.482619 O\n0.551537 0.482619 0.034019 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Lu",
"O"
],
"chemical_system": "Ba-Lu-O",
"density": 7.9323633763644406,
"density_atomic": 0.06086083818519279,
"volume": 262.894834792018,
"volume_molar": 9.894935626215487,
"formula_full": "Ba3 Lu4 O9",
"formula_reduced": "Ba3Lu4O9",
"formula_anonymous": "A3B4C9",
"energy": -126.7529293,
"energy_per_atom": -7.92205808125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.5699293,
"band_gap": 3.1681000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.579000Z",
"spacegroup": 146
},
{
"id": "mp-1194755",
"created_at": "2022-09-04T14:46:23.085771Z",
"structure_string": "Th6 Tl2 F26\n1.0\n0.000000 -7.538051 0.000000\n-8.282068 0.000000 0.000000\n0.000000 0.000000 -8.736594\nTh Tl F\n6 2 26\ndirect\n0.892540 0.500000 0.085595 Th\n0.107460 0.500000 0.585595 Th\n0.601939 0.248255 0.750079 Th\n0.601939 0.751745 0.750079 Th\n0.398061 0.751745 0.250079 Th\n0.398061 0.248255 0.250079 Th\n0.898052 0.000000 0.389021 Tl\n0.101948 0.000000 0.889021 Tl\n0.767629 0.000000 0.718755 F\n0.232371 0.000000 0.218755 F\n0.453706 0.199102 0.988602 F\n0.453706 0.800898 0.988602 F\n0.546294 0.800898 0.488602 F\n0.546294 0.199102 0.488602 F\n0.641477 0.500000 0.904410 F\n0.358523 0.500000 0.404410 F\n0.032339 0.500000 0.849299 F\n0.967661 0.500000 0.349299 F\n0.593684 0.500000 0.628538 F\n0.406316 0.500000 0.128538 F\n0.305621 0.328530 0.720027 F\n0.305621 0.671470 0.720027 F\n0.694379 0.671470 0.220027 F\n0.694379 0.328530 0.220027 F\n0.823962 0.246898 0.942535 F\n0.823962 0.753102 0.942535 F\n0.176038 0.753102 0.442535 F\n0.176038 0.246898 0.442535 F\n0.438928 0.000000 0.739545 F\n0.561072 0.000000 0.239545 F\n0.118013 0.692719 0.129866 F\n0.118013 0.307281 0.129866 F\n0.881987 0.307281 0.629866 F\n0.881987 0.692719 0.629866 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Th",
"Tl",
"F"
],
"chemical_system": "F-Th-Tl",
"density": 6.986874777965174,
"density_atomic": 0.0623359955225596,
"volume": 545.4312506759484,
"volume_molar": 9.660775783745311,
"formula_full": "Th6 Tl2 F26",
"formula_reduced": "Th3TlF13",
"formula_anonymous": "AB3C13",
"energy": -242.41292442,
"energy_per_atom": -7.129791894705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.40092442,
"band_gap": 5.7133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.599000Z",
"spacegroup": 26
},
{
"id": "mp-569060",
"created_at": "2022-09-04T14:46:23.220522Z",
"structure_string": "Cs4 P2 Se10\n1.0\n7.614956 0.000000 0.000000\n0.562688 7.751872 0.000000\n0.445940 0.851187 10.408647\nCs P Se\n4 2 10\ndirect\n0.803883 0.140490 0.633823 Cs\n0.196117 0.859510 0.366177 Cs\n0.221350 0.274527 0.967899 Cs\n0.778650 0.725473 0.032101 Cs\n0.250325 0.789274 0.777298 P\n0.749675 0.210726 0.222702 P\n0.976283 0.327879 0.291715 Se\n0.502935 0.598233 0.759090 Se\n0.303600 0.037945 0.674528 Se\n0.023717 0.672121 0.708285 Se\n0.596101 0.602274 0.542120 Se\n0.403899 0.397726 0.457880 Se\n0.271730 0.767748 0.988910 Se\n0.696400 0.962055 0.325472 Se\n0.728270 0.232252 0.011090 Se\n0.497065 0.401767 0.240910 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"P",
"Se"
],
"chemical_system": "Cs-P-Se",
"density": 3.738145290471424,
"density_atomic": 0.026040643457343172,
"volume": 614.4241414851897,
"volume_molar": 23.125929164787298,
"formula_full": "Cs4 P2 Se10",
"formula_reduced": "Cs2PSe5",
"formula_anonymous": "AB2C5",
"energy": -64.42859632,
"energy_per_atom": -4.02678727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.70859632,
"band_gap": 1.4824000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.453000Z",
"spacegroup": 2
},
{
"id": "mp-645346",
"created_at": "2022-09-04T14:46:23.235382Z",
"structure_string": "K12 Cr4 C24 N24\n1.0\n8.543963 0.000000 0.000000\n0.000000 10.618660 0.000000\n0.000000 0.000000 13.715182\nK Cr C N\n12 4 24 24\ndirect\n0.873798 0.267150 0.502064 K\n0.370303 0.000000 0.250000 K\n0.870303 0.500000 0.250000 K\n0.129697 0.500000 0.750000 K\n0.626202 0.767150 0.497936 K\n0.629697 0.000000 0.750000 K\n0.126202 0.267150 0.002064 K\n0.626202 0.232850 0.002064 K\n0.373798 0.767150 0.997936 K\n0.873798 0.732850 0.997936 K\n0.126202 0.732850 0.497936 K\n0.373798 0.232850 0.502064 K\n0.875391 0.000000 0.250000 Cr\n0.624609 0.500000 0.750000 Cr\n0.375391 0.500000 0.250000 Cr\n0.124609 0.000000 0.750000 Cr\n0.955593 0.944125 0.652060 C\n0.203434 0.556226 0.154444 C\n0.796566 0.443774 0.845556 C\n0.544407 0.444125 0.347940 C\n0.455593 0.444125 0.847940 C\n0.624773 0.675449 0.813982 C\n0.875227 0.824551 0.313982 C\n0.044407 0.944125 0.152060 C\n0.375227 0.324551 0.186018 C\n0.044407 0.055875 0.347940 C\n0.124773 0.824551 0.813982 C\n0.296566 0.056226 0.845556 C\n0.624773 0.324551 0.686018 C\n0.124773 0.175449 0.686018 C\n0.703434 0.943774 0.154444 C\n0.955593 0.055875 0.847940 C\n0.875227 0.175449 0.186018 C\n0.296566 0.943774 0.654444 C\n0.455593 0.555875 0.652060 C\n0.203434 0.443774 0.345556 C\n0.375227 0.675449 0.313982 C\n0.796566 0.556226 0.654444 C\n0.703434 0.056226 0.345556 C\n0.544407 0.555875 0.152060 C\n0.100815 0.585857 0.101948 N\n0.600815 0.085857 0.398052 N\n0.140708 0.090165 0.403580 N\n0.359292 0.590165 0.596420 N\n0.600815 0.914143 0.101948 N\n0.640708 0.409835 0.403580 N\n0.399185 0.085857 0.898052 N\n0.140708 0.909835 0.096420 N\n0.874606 0.726072 0.353066 N\n0.399185 0.914143 0.601948 N\n0.100815 0.414143 0.398052 N\n0.359292 0.409835 0.903580 N\n0.859292 0.090165 0.903580 N\n0.125394 0.726072 0.853066 N\n0.374606 0.773928 0.353066 N\n0.374606 0.226072 0.146934 N\n0.899185 0.585857 0.601948 N\n0.859292 0.909835 0.596420 N\n0.640708 0.590165 0.096420 N\n0.899185 0.414143 0.898052 N\n0.625394 0.773928 0.853066 N\n0.125394 0.273928 0.646934 N\n0.874606 0.273928 0.146934 N\n0.625394 0.226072 0.646934 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-K-N",
"density": 1.7369601253823028,
"density_atomic": 0.05143388442823374,
"volume": 1244.315896251233,
"volume_molar": 11.708508558016378,
"formula_full": "K12 Cr4 C24 N24",
"formula_reduced": "K3Cr(CN)6",
"formula_anonymous": "AB3C6D6",
"energy": -490.53729659,
"energy_per_atom": -7.66464525921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.87329659,
"band_gap": 1.9487,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0031597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.157000Z",
"spacegroup": 60
},
{
"id": "mp-29082",
"created_at": "2022-09-04T14:46:23.292731Z",
"structure_string": "Ba10 Cr2 N10\n1.0\n5.944621 5.335665 0.000000\n-5.944621 5.335665 0.000000\n0.000000 3.395514 8.885223\nBa Cr N\n10 2 10\ndirect\n0.388670 0.388670 0.383375 Ba\n0.611330 0.611330 0.616625 Ba\n0.664179 0.664179 0.007261 Ba\n0.335821 0.335821 0.992739 Ba\n0.925165 0.925165 0.200852 Ba\n0.074835 0.074835 0.799148 Ba\n0.563281 0.092468 0.758297 Ba\n0.907532 0.436719 0.241703 Ba\n0.436719 0.907532 0.241703 Ba\n0.092468 0.563281 0.758297 Ba\n0.757407 0.242593 0.000000 Cr\n0.242593 0.757407 0.000000 Cr\n0.651865 0.651865 0.311864 N\n0.348135 0.348135 0.688136 N\n0.716637 0.023928 0.992217 N\n0.976072 0.283363 0.007783 N\n0.283363 0.976072 0.007783 N\n0.023928 0.716637 0.992217 N\n0.386481 0.730302 0.838648 N\n0.269698 0.613519 0.161351 N\n0.613519 0.269698 0.161351 N\n0.730302 0.386481 0.838648 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"N"
],
"chemical_system": "Ba-Cr-N",
"density": 4.764709983682646,
"density_atomic": 0.03903117514165102,
"volume": 563.6520017693067,
"volume_molar": 15.429053155956973,
"formula_full": "Ba10 Cr2 N10",
"formula_reduced": "Ba5CrN5",
"formula_anonymous": "AB5C5",
"energy": -141.33132840000002,
"energy_per_atom": -6.424151290909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.7213284,
"band_gap": 0.1251000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.504000Z",
"spacegroup": 12
},
{
"id": "mp-11011",
"created_at": "2022-09-04T14:46:23.123255Z",
"structure_string": "Rb2 Nd2 Te8\n1.0\n6.967959 0.000000 0.000000\n0.000000 6.967959 0.000000\n0.000000 0.000000 9.328639\nRb Nd Te\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Nd\n0.356201 0.856201 0.295013 Te\n0.143799 0.356201 0.295013 Te\n0.856201 0.643799 0.295013 Te\n0.356201 0.143799 0.704987 Te\n0.643799 0.856201 0.704987 Te\n0.643799 0.143799 0.295013 Te\n0.856201 0.356201 0.704987 Te\n0.143799 0.643799 0.704987 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Nd",
"Te"
],
"chemical_system": "Nd-Rb-Te",
"density": 5.426824634433042,
"density_atomic": 0.026494259505564072,
"volume": 452.92830310958016,
"volume_molar": 22.729983295948646,
"formula_full": "Rb2 Nd2 Te8",
"formula_reduced": "RbNdTe4",
"formula_anonymous": "ABC4",
"energy": -51.52509454,
"energy_per_atom": -4.2937578783333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.14909454,
"band_gap": 0.1721000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.796000Z",
"spacegroup": 125
},
{
"id": "mp-13998",
"created_at": "2022-09-04T14:46:23.125162Z",
"structure_string": "Na40 Al8 O32\n1.0\n5.964278 0.000000 0.000000\n0.000000 10.281522 0.000000\n0.000000 0.000000 18.046622\nNa Al O\n40 8 32\ndirect\n0.105790 0.326249 0.172898 Na\n0.605790 0.673751 0.327102 Na\n0.394210 0.826249 0.827102 Na\n0.894210 0.173751 0.672898 Na\n0.894210 0.673751 0.827102 Na\n0.394210 0.326249 0.672898 Na\n0.605790 0.173751 0.172898 Na\n0.105790 0.826249 0.327102 Na\n0.100343 0.579756 0.250917 Na\n0.600343 0.420244 0.249083 Na\n0.399657 0.079756 0.749083 Na\n0.899657 0.920244 0.750917 Na\n0.899657 0.420244 0.749083 Na\n0.399657 0.579756 0.750917 Na\n0.600343 0.920244 0.250917 Na\n0.100343 0.079756 0.249083 Na\n0.086526 0.162414 0.497660 Na\n0.586526 0.837586 0.002340 Na\n0.413474 0.662414 0.502340 Na\n0.913474 0.337586 0.997660 Na\n0.913474 0.837586 0.502340 Na\n0.413474 0.162414 0.997660 Na\n0.586526 0.337586 0.497660 Na\n0.086526 0.662414 0.002340 Na\n0.916634 0.302183 0.360665 Na\n0.411110 0.440611 0.064258 Na\n0.588890 0.059389 0.564258 Na\n0.088890 0.940611 0.935742 Na\n0.088890 0.440611 0.564258 Na\n0.588890 0.559389 0.935742 Na\n0.411110 0.940611 0.435742 Na\n0.911110 0.059389 0.064258 Na\n0.916634 0.802183 0.139335 Na\n0.416634 0.197817 0.360665 Na\n0.583366 0.302183 0.860665 Na\n0.083366 0.697817 0.639335 Na\n0.083366 0.197817 0.860665 Na\n0.583366 0.802183 0.639335 Na\n0.416634 0.697817 0.139335 Na\n0.911110 0.559389 0.435742 Na\n0.322616 0.460633 0.375984 Al\n0.822616 0.539367 0.124016 Al\n0.177384 0.960633 0.624016 Al\n0.677384 0.039367 0.875984 Al\n0.677384 0.539367 0.624016 Al\n0.177384 0.460633 0.875984 Al\n0.822616 0.039367 0.375984 Al\n0.322616 0.960633 0.124016 Al\n0.622058 0.454120 0.380091 O\n0.122058 0.545880 0.119909 O\n0.877942 0.954120 0.619909 O\n0.377942 0.045880 0.880091 O\n0.377942 0.545880 0.619909 O\n0.877942 0.454120 0.880091 O\n0.122058 0.045880 0.380091 O\n0.622058 0.954120 0.119909 O\n0.235159 0.378273 0.291738 O\n0.735159 0.621727 0.208262 O\n0.264841 0.878273 0.708262 O\n0.235615 0.129107 0.126196 O\n0.764841 0.621727 0.708262 O\n0.264841 0.378273 0.791738 O\n0.735159 0.121727 0.291738 O\n0.235159 0.878273 0.208262 O\n0.198081 0.373358 0.451410 O\n0.698081 0.626642 0.048590 O\n0.301919 0.873358 0.548590 O\n0.801919 0.126642 0.951410 O\n0.801919 0.626642 0.548590 O\n0.301919 0.373358 0.951410 O\n0.698081 0.126642 0.451410 O\n0.198081 0.873358 0.048590 O\n0.235615 0.629107 0.373804 O\n0.735615 0.370893 0.126196 O\n0.264385 0.129107 0.626196 O\n0.764385 0.870893 0.873804 O\n0.764385 0.370893 0.626196 O\n0.264385 0.629107 0.873804 O\n0.735615 0.870893 0.373804 O\n0.764841 0.121727 0.791738 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Al",
"O"
],
"chemical_system": "Al-Na-O",
"density": 2.4719702820978062,
"density_atomic": 0.07229009208473715,
"volume": 1106.6523460258625,
"volume_molar": 8.330520250189963,
"formula_full": "Na40 Al8 O32",
"formula_reduced": "Na5AlO4",
"formula_anonymous": "AB4C5",
"energy": -407.7920395,
"energy_per_atom": -5.0974004937499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.80803950000006,
"band_gap": 2.4515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.009000Z",
"spacegroup": 61
},
{
"id": "mp-542435",
"created_at": "2022-09-04T14:46:23.134333Z",
"structure_string": "Li24 Sc8 N16\n1.0\n-5.031726 5.031726 5.031726\n5.031726 -5.031726 5.031726\n5.031726 5.031726 -5.031726\nLi Sc N\n24 8 16\ndirect\n0.539851 0.274049 0.541716 Li\n0.765802 0.267667 0.225951 Li\n0.998135 0.958284 0.232333 Li\n0.958284 0.232333 0.998135 Li\n0.501865 0.734198 0.960149 Li\n0.541716 0.539851 0.274049 Li\n0.274049 0.541716 0.539851 Li\n0.225951 0.765802 0.267667 Li\n0.734198 0.960149 0.501865 Li\n0.232333 0.998135 0.958284 Li\n0.960149 0.501865 0.734198 Li\n0.267667 0.225951 0.765802 Li\n0.460149 0.725951 0.458284 Li\n0.234198 0.732333 0.774049 Li\n0.001865 0.041716 0.767667 Li\n0.041716 0.767667 0.001865 Li\n0.498135 0.265802 0.039851 Li\n0.458284 0.460149 0.725951 Li\n0.725951 0.458284 0.460149 Li\n0.774049 0.234198 0.732333 Li\n0.265802 0.039851 0.498135 Li\n0.767667 0.001865 0.041716 Li\n0.039851 0.498135 0.265802 Li\n0.732333 0.774049 0.234198 Li\n0.500000 0.000000 0.242407 Sc\n0.000000 0.242407 0.500000 Sc\n0.257593 0.257593 0.257593 Sc\n0.242407 0.500000 0.000000 Sc\n0.500000 0.000000 0.757593 Sc\n0.000000 0.757593 0.500000 Sc\n0.742407 0.742407 0.742407 Sc\n0.757593 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.486001 0.750000 0.236001 N\n0.236001 0.486001 0.750000 N\n0.250000 0.263999 0.013999 N\n0.263999 0.013999 0.250000 N\n0.750000 0.236001 0.486001 N\n0.013999 0.250000 0.263999 N\n0.513999 0.250000 0.763999 N\n0.763999 0.513999 0.250000 N\n0.750000 0.736001 0.986001 N\n0.736001 0.986001 0.750000 N\n0.250000 0.763999 0.513999 N\n0.986001 0.750000 0.736001 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Sc",
"N"
],
"chemical_system": "Li-N-Sc",
"density": 2.445093004722424,
"density_atomic": 0.094195530125017,
"volume": 509.5783200783949,
"volume_molar": 6.393234107825893,
"formula_full": "Li24 Sc8 N16",
"formula_reduced": "Li3ScN2",
"formula_anonymous": "AB2C3",
"energy": -280.27809877,
"energy_per_atom": -5.839127057708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.50209877,
"band_gap": 2.2440999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.807000Z",
"spacegroup": 206
}
]
}