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_gap_direct&page=114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=112",
"results": [
{
"id": "mp-1199678",
"created_at": "2022-09-04T14:44:11.681212Z",
"structure_string": "Cs4 P8 Pd6 O28\n1.0\n3.872181 -7.334461 0.000000\n3.872181 7.334461 0.000000\n0.000000 0.000000 14.636332\nCs P Pd O\n4 8 6 28\ndirect\n0.933458 0.066542 0.089785 Cs\n0.066542 0.933458 0.589785 Cs\n0.782415 0.217585 0.824936 Cs\n0.217585 0.782415 0.324936 Cs\n0.302889 0.328260 0.294566 P\n0.671740 0.697111 0.294566 P\n0.697111 0.671740 0.794566 P\n0.328260 0.302889 0.794566 P\n0.598068 0.032282 0.550917 P\n0.967718 0.401932 0.550917 P\n0.401932 0.967718 0.050917 P\n0.032282 0.598068 0.050917 P\n0.888835 0.111165 0.395596 Pd\n0.111165 0.888835 0.895596 Pd\n0.620606 0.379394 0.161822 Pd\n0.379394 0.620606 0.661822 Pd\n0.625941 0.374059 0.433574 Pd\n0.374059 0.625941 0.933574 Pd\n0.433781 0.566219 0.302766 O\n0.566219 0.433781 0.802766 O\n0.356501 0.247732 0.374846 O\n0.752268 0.643499 0.374846 O\n0.643499 0.752268 0.874846 O\n0.247732 0.356501 0.874846 O\n0.341698 0.277220 0.199136 O\n0.722780 0.658302 0.199136 O\n0.658302 0.722780 0.699136 O\n0.277220 0.341698 0.699136 O\n0.091265 0.268156 0.296479 O\n0.731844 0.908735 0.296479 O\n0.908735 0.731844 0.796479 O\n0.268156 0.091265 0.796479 O\n0.780787 0.219213 0.605515 O\n0.219213 0.780787 0.105515 O\n0.462467 0.895084 0.625990 O\n0.104916 0.537533 0.625990 O\n0.537533 0.104916 0.125990 O\n0.895084 0.462467 0.125990 O\n0.494183 0.109303 0.497456 O\n0.890697 0.505817 0.497456 O\n0.505817 0.890697 0.997456 O\n0.109303 0.494183 0.997456 O\n0.681500 0.943207 0.491040 O\n0.056793 0.318500 0.491040 O\n0.318500 0.056793 0.991040 O\n0.943207 0.681500 0.991040 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Cs",
"P",
"Pd",
"O"
],
"chemical_system": "Cs-O-P-Pd",
"density": 3.726961242911482,
"density_atomic": 0.055331409135990293,
"volume": 831.3542112571885,
"volume_molar": 10.883765394803401,
"formula_full": "Cs4 P8 Pd6 O28",
"formula_reduced": "Cs2P4Pd3O14",
"formula_anonymous": "A2B3C4D14",
"energy": -317.21534726,
"energy_per_atom": -6.89598581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.97934726,
"band_gap": 1.3628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.403000Z",
"spacegroup": 36
},
{
"id": "mp-1226914",
"created_at": "2022-09-04T14:44:16.673664Z",
"structure_string": "Cd2 In4 Se4 S4\n1.0\n0.000000 5.662437 5.662437\n5.662437 0.000000 5.662437\n5.662437 5.662437 0.000000\nCd In Se S\n2 4 4 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.115120 0.628293 0.628293 In\n0.628293 0.115120 0.628293 In\n0.628293 0.628293 0.115120 In\n0.628293 0.628293 0.628293 In\n0.847206 0.384265 0.384265 Se\n0.384265 0.847206 0.384265 Se\n0.384265 0.384265 0.847206 Se\n0.384265 0.384265 0.384265 Se\n0.405703 0.864766 0.864766 S\n0.864766 0.405703 0.864766 S\n0.864766 0.864766 0.405703 S\n0.864766 0.864766 0.864766 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cd",
"In",
"Se",
"S"
],
"chemical_system": "Cd-In-S-Se",
"density": 5.159323242487663,
"density_atomic": 0.03855563770474982,
"volume": 363.1116182595337,
"volume_molar": 15.619351976787843,
"formula_full": "Cd2 In4 Se4 S4",
"formula_reduced": "CdIn2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -54.96710971,
"energy_per_atom": -3.9262221221428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.06710971,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.475000Z",
"spacegroup": 216
},
{
"id": "mp-767661",
"created_at": "2022-09-04T14:44:16.273386Z",
"structure_string": "Li8 V4 F20\n1.0\n5.351574 0.000000 0.000000\n0.000000 7.724483 0.000000\n0.000000 0.000000 10.091093\nLi V F\n8 4 20\ndirect\n0.815826 0.139310 0.502527 Li\n0.815826 0.139310 0.997473 Li\n0.315826 0.360690 0.002527 Li\n0.315826 0.360690 0.497473 Li\n0.684174 0.639310 0.502527 Li\n0.684174 0.639310 0.997473 Li\n0.184174 0.860690 0.002527 Li\n0.184174 0.860690 0.497473 Li\n0.290992 0.117966 0.250000 V\n0.790992 0.382034 0.750000 V\n0.209008 0.617966 0.250000 V\n0.709008 0.882034 0.750000 V\n0.056616 0.053978 0.114439 F\n0.056616 0.053978 0.385561 F\n0.622481 0.140502 0.750000 F\n0.512265 0.180414 0.100200 F\n0.512265 0.180414 0.399800 F\n0.012265 0.319586 0.600200 F\n0.012265 0.319586 0.899800 F\n0.122481 0.359498 0.250000 F\n0.556616 0.446022 0.614439 F\n0.556616 0.446022 0.885561 F\n0.443384 0.553978 0.114439 F\n0.443384 0.553978 0.385561 F\n0.877519 0.640502 0.750000 F\n0.987735 0.680414 0.100200 F\n0.987735 0.680414 0.399800 F\n0.487735 0.819586 0.600200 F\n0.487735 0.819586 0.899800 F\n0.377519 0.859498 0.250000 F\n0.943384 0.946022 0.614439 F\n0.943384 0.946022 0.885561 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.544713329221053,
"density_atomic": 0.07671155968467173,
"volume": 417.14703926681,
"volume_molar": 7.850369337756178,
"formula_full": "Li8 V4 F20",
"formula_reduced": "Li2VF5",
"formula_anonymous": "AB2C5",
"energy": -191.12689537,
"energy_per_atom": -5.9727154803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.08689537,
"band_gap": 2.3638000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.993000Z",
"spacegroup": 62
},
{
"id": "mp-567433",
"created_at": "2022-09-04T14:44:12.498799Z",
"structure_string": "B4 P4 I12 Br12\n1.0\n7.964903 0.000000 0.000000\n0.000000 11.999793 0.000000\n0.000000 0.000000 13.639436\nB P I Br\n4 4 12 12\ndirect\n0.249864 0.750000 0.105614 B\n0.749864 0.250000 0.394386 B\n0.750136 0.250000 0.894386 B\n0.250136 0.750000 0.605614 B\n0.500853 0.750000 0.140353 P\n0.000853 0.250000 0.359647 P\n0.499147 0.250000 0.859647 P\n0.999147 0.750000 0.640353 P\n0.177902 0.250000 0.505116 I\n0.322098 0.250000 0.005116 I\n0.080088 0.412976 0.263683 I\n0.419912 0.087024 0.763683 I\n0.580088 0.912976 0.236317 I\n0.419912 0.412976 0.763683 I\n0.822098 0.750000 0.494884 I\n0.919912 0.912976 0.736317 I\n0.580088 0.587024 0.236317 I\n0.677902 0.750000 0.994884 I\n0.080088 0.087024 0.263683 I\n0.919912 0.587024 0.736317 I\n0.282787 0.610235 0.529100 Br\n0.717213 0.110235 0.470900 Br\n0.634454 0.250000 0.264437 Br\n0.782787 0.110235 0.970900 Br\n0.365546 0.750000 0.735563 Br\n0.217213 0.889765 0.029100 Br\n0.782787 0.389765 0.970900 Br\n0.282787 0.889765 0.529100 Br\n0.865546 0.250000 0.764437 Br\n0.134454 0.750000 0.235563 Br\n0.717213 0.389765 0.470900 Br\n0.217213 0.610235 0.029100 Br\n",
"nsites": 32,
"nelements": 4,
"elements": [
"B",
"P",
"I",
"Br"
],
"chemical_system": "B-Br-I-P",
"density": 3.374071476394194,
"density_atomic": 0.024547050747711813,
"volume": 1303.61892876206,
"volume_molar": 24.533052145017308,
"formula_full": "B4 P4 I12 Br12",
"formula_reduced": "BP(IBr)3",
"formula_anonymous": "ABC3D3",
"energy": -107.44756238,
"energy_per_atom": -3.357736324375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.49156238,
"band_gap": 1.9991,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.532000Z",
"spacegroup": 62
},
{
"id": "mp-1191775",
"created_at": "2022-09-04T14:44:14.743217Z",
"structure_string": "B2 As2 H8 N2 O8 F2\n1.0\n4.108406 2.251637 0.000000\n-4.108406 2.251637 0.000000\n0.000000 0.019324 12.875274\nB As H N O F\n2 2 8 2 8 2\ndirect\n0.574371 0.254922 0.691518 B\n0.254922 0.574371 0.191518 B\n0.905035 0.939094 0.772732 As\n0.939094 0.905035 0.272732 As\n0.807667 0.282396 0.960755 H\n0.282396 0.807667 0.460755 H\n0.781903 0.622632 0.986771 H\n0.622632 0.781903 0.486771 H\n0.428652 0.250859 0.955340 H\n0.250859 0.428652 0.455340 H\n0.614992 0.292401 0.071109 H\n0.292401 0.614992 0.571109 H\n0.660245 0.362791 0.994521 N\n0.362791 0.660245 0.494521 N\n0.770617 0.513129 0.771376 O\n0.513129 0.770617 0.271376 O\n0.562271 0.942942 0.721451 O\n0.942942 0.562271 0.221451 O\n0.220539 0.165238 0.679969 O\n0.165238 0.220539 0.179969 O\n0.007771 0.068048 0.896354 O\n0.068048 0.007770 0.396354 O\n0.721719 0.370369 0.590833 F\n0.370369 0.721719 0.090833 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"B",
"As",
"H",
"N",
"O",
"F"
],
"chemical_system": "As-B-F-H-N-O",
"density": 2.603881258826516,
"density_atomic": 0.10075185120798069,
"volume": 238.2090225861669,
"volume_molar": 5.977201101316318,
"formula_full": "B2 As2 H8 N2 O8 F2",
"formula_reduced": "BAsH4NO4F",
"formula_anonymous": "ABCDE4F4",
"energy": -148.61005916,
"energy_per_atom": -6.192085798333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.46805916,
"band_gap": 4.3662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.696000Z",
"spacegroup": 9
},
{
"id": "mp-1543124",
"created_at": "2022-09-04T14:44:13.193206Z",
"structure_string": "Rb2 Sb2 W2 O12\n1.0\n-5.198039 0.042041 -5.233024\n5.240080 -5.240080 0.000000\n-5.155998 -5.155998 0.000000\nRb Sb W O\n2 2 2 12\ndirect\n0.731481 0.361135 0.384259 Rb\n0.268519 0.629654 0.615741 Rb\n0.000000 0.995830 0.500000 Sb\n0.000000 0.995830 0.000000 Sb\n0.500051 0.495792 0.999975 W\n0.499949 0.995741 0.000025 W\n0.849847 0.920783 0.325076 O\n0.617346 0.304488 0.941327 O\n0.253807 0.929103 0.933923 O\n0.253805 0.316370 0.312270 O\n0.253805 0.316370 0.933925 O\n0.253807 0.929103 0.312270 O\n0.150153 0.070935 0.674924 O\n0.382654 0.687142 0.058673 O\n0.746195 0.062565 0.066075 O\n0.746193 0.675298 0.687730 O\n0.746193 0.675298 0.066077 O\n0.746195 0.062565 0.687730 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Sb",
"W",
"O"
],
"chemical_system": "O-Rb-Sb-W",
"density": 5.720472770989946,
"density_atomic": 0.0636559677908956,
"volume": 282.7700312267415,
"volume_molar": 9.460449615316849,
"formula_full": "Rb2 Sb2 W2 O12",
"formula_reduced": "RbSbWO6",
"formula_anonymous": "ABCD6",
"energy": -134.46651682,
"energy_per_atom": -7.470362045555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.34651682,
"band_gap": 0.0001000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.837000Z",
"spacegroup": 74
},
{
"id": "mp-1224063",
"created_at": "2022-09-04T14:44:14.014213Z",
"structure_string": "K8 Ba4 Sn2 As8\n1.0\n9.197826 5.367805 0.000000\n-9.197826 5.367805 0.000000\n0.000000 0.180151 8.049195\nK Ba Sn As\n8 4 2 8\ndirect\n0.475440 0.949758 0.381007 K\n0.949758 0.475440 0.881007 K\n0.862041 0.720424 0.194204 K\n0.282367 0.134968 0.208476 K\n0.853118 0.138151 0.201725 K\n0.134968 0.282367 0.708476 K\n0.720424 0.862041 0.694204 K\n0.138151 0.853118 0.701725 K\n0.052979 0.529097 0.380021 Ba\n0.476790 0.531253 0.379893 Ba\n0.529097 0.052979 0.880021 Ba\n0.531253 0.476790 0.879893 Ba\n0.664161 0.329168 0.498193 Sn\n0.329168 0.664161 0.998193 Sn\n0.661023 0.337084 0.162266 As\n0.337084 0.661023 0.662266 As\n0.201034 0.390248 0.115105 As\n0.607474 0.799360 0.093575 As\n0.197022 0.806849 0.103203 As\n0.799360 0.607474 0.593575 As\n0.390248 0.201034 0.615105 As\n0.806849 0.197022 0.603203 As\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ba",
"Sn",
"As"
],
"chemical_system": "As-Ba-K-Sn",
"density": 3.5493536789218343,
"density_atomic": 0.02767950481440504,
"volume": 794.8119067704818,
"volume_molar": 21.75667809225381,
"formula_full": "K8 Ba4 Sn2 As8",
"formula_reduced": "K4Ba2SnAs4",
"formula_anonymous": "AB2C4D4",
"energy": -76.7407024,
"energy_per_atom": -3.4882137454545457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.7407024,
"band_gap": 0.4985999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.555000Z",
"spacegroup": 9
},
{
"id": "mp-1176702",
"created_at": "2022-09-04T14:44:15.029422Z",
"structure_string": "Li2 Fe2 F8\n1.0\n2.554524 5.948644 0.000000\n-2.554524 5.948644 0.000000\n0.000000 0.686559 5.361599\nLi Fe F\n2 2 8\ndirect\n0.077705 0.922295 0.250000 Li\n0.922295 0.077705 0.750000 Li\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.780027 0.026244 0.493323 F\n0.233995 0.356440 0.683402 F\n0.026244 0.780027 0.993323 F\n0.356440 0.233995 0.183402 F\n0.643560 0.766005 0.816598 F\n0.973756 0.219973 0.006677 F\n0.766005 0.643560 0.316598 F\n0.219973 0.973756 0.506677 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.828475837254552,
"density_atomic": 0.0736425731002998,
"volume": 162.94922209815002,
"volume_molar": 8.177526268396349,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -69.90843115,
"energy_per_atom": -5.8257025958333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.70043115,
"band_gap": 3.274,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9988381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.775000Z",
"spacegroup": 15
},
{
"id": "mp-14439",
"created_at": "2022-09-04T14:44:15.052856Z",
"structure_string": "K40 Tl8 O32\n1.0\n6.949116 0.000000 0.000000\n0.000000 12.066915 0.000000\n0.000000 0.000000 20.986977\nK Tl O\n40 8 32\ndirect\n0.925101 0.199559 0.359030 K\n0.425101 0.800441 0.140970 K\n0.574899 0.699559 0.640970 K\n0.074899 0.300441 0.859030 K\n0.074899 0.800441 0.640970 K\n0.574899 0.199559 0.859030 K\n0.425101 0.300441 0.359030 K\n0.925101 0.699559 0.140970 K\n0.914275 0.161767 0.996276 K\n0.414275 0.838233 0.503724 K\n0.585725 0.661767 0.003724 K\n0.085725 0.338233 0.496276 K\n0.085725 0.838233 0.003724 K\n0.585725 0.161767 0.496276 K\n0.414275 0.338233 0.996276 K\n0.914275 0.661767 0.503724 K\n0.899126 0.080397 0.748781 K\n0.399126 0.919603 0.751219 K\n0.600874 0.580397 0.251219 K\n0.100874 0.419603 0.248781 K\n0.100874 0.919603 0.251219 K\n0.600874 0.080397 0.248781 K\n0.399126 0.419603 0.748781 K\n0.899126 0.580397 0.751219 K\n0.916198 0.437541 0.065026 K\n0.416198 0.562459 0.434974 K\n0.583802 0.937541 0.934974 K\n0.083802 0.062459 0.565026 K\n0.083802 0.562459 0.934974 K\n0.583802 0.437541 0.565026 K\n0.416198 0.062459 0.065026 K\n0.916198 0.937541 0.434974 K\n0.896504 0.327601 0.671271 K\n0.396504 0.672399 0.828729 K\n0.603496 0.827601 0.328729 K\n0.103496 0.172399 0.171271 K\n0.103496 0.672399 0.328729 K\n0.603496 0.327601 0.171271 K\n0.396504 0.172399 0.671271 K\n0.896504 0.827601 0.828729 K\n0.823997 0.462092 0.376983 Tl\n0.323997 0.537908 0.123017 Tl\n0.676003 0.962092 0.623017 Tl\n0.176003 0.037908 0.876983 Tl\n0.176003 0.537908 0.623017 Tl\n0.676003 0.462092 0.876983 Tl\n0.323997 0.037908 0.376983 Tl\n0.823997 0.962092 0.123017 Tl\n0.808147 0.365308 0.954297 O\n0.308147 0.634692 0.545703 O\n0.691853 0.865308 0.045703 O\n0.191853 0.134692 0.454297 O\n0.191853 0.634692 0.045703 O\n0.691853 0.365308 0.454297 O\n0.308147 0.134692 0.954297 O\n0.808147 0.865308 0.545703 O\n0.859849 0.047992 0.879539 O\n0.359849 0.952008 0.620461 O\n0.640151 0.547992 0.120461 O\n0.140151 0.452008 0.379539 O\n0.140151 0.952008 0.120461 O\n0.640151 0.047992 0.379539 O\n0.359849 0.452008 0.879539 O\n0.859849 0.547992 0.620461 O\n0.762023 0.139317 0.624867 O\n0.262023 0.860683 0.875133 O\n0.737977 0.639317 0.375133 O\n0.237977 0.360683 0.124867 O\n0.237977 0.860683 0.375133 O\n0.737977 0.139317 0.124867 O\n0.262023 0.360683 0.624867 O\n0.762023 0.639317 0.875133 O\n0.731592 0.376542 0.287080 O\n0.231592 0.623458 0.212920 O\n0.768408 0.876542 0.712920 O\n0.268408 0.123458 0.787080 O\n0.268408 0.623458 0.712920 O\n0.768408 0.376542 0.787080 O\n0.231592 0.123458 0.287080 O\n0.731592 0.876542 0.212920 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"K",
"Tl",
"O"
],
"chemical_system": "K-O-Tl",
"density": 3.5015627710369204,
"density_atomic": 0.04545841462964205,
"volume": 1759.8501982916587,
"volume_molar": 13.24758201328285,
"formula_full": "K40 Tl8 O32",
"formula_reduced": "K5TlO4",
"formula_anonymous": "AB4C5",
"energy": -334.01569018,
"energy_per_atom": -4.1751961272499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.03169018,
"band_gap": 1.6562,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.290000Z",
"spacegroup": 61
},
{
"id": "mp-1034225",
"created_at": "2022-09-04T14:44:12.368800Z",
"structure_string": "Na1 Hf1 Mg14 O15\n1.0\n8.613439 0.000000 0.000000\n0.000000 8.669650 0.000000\n0.000000 0.000000 4.331538\nNa Hf Mg O\n1 1 14 15\ndirect\n0.002315 0.000000 -0.000000 Na\n0.500853 0.500000 -0.000000 Hf\n0.999516 0.500000 -0.000000 Mg\n0.499008 0.000000 -0.000000 Mg\n0.000416 0.244737 0.500000 Mg\n0.000416 0.755263 0.500000 Mg\n0.500022 0.240211 0.500000 Mg\n0.500022 0.759789 0.500000 Mg\n0.246306 0.000000 0.500000 Mg\n0.240298 0.500000 0.500000 Mg\n0.755606 0.000000 0.500000 Mg\n0.759754 0.500000 0.500000 Mg\n0.241814 0.245445 0.000000 Mg\n0.241814 0.754555 0.000000 Mg\n0.758830 0.241021 0.000000 Mg\n0.758830 0.758979 -0.000000 Mg\n0.251142 0.500000 -0.000000 O\n0.735522 0.000000 -0.000000 O\n0.749496 0.500000 -0.000000 O\n0.252591 0.254577 0.500000 O\n0.252591 0.745423 0.500000 O\n0.748091 0.252117 0.500000 O\n0.748091 0.747883 0.500000 O\n0.001067 0.000000 0.500000 O\n0.999960 0.500000 0.500000 O\n0.502093 0.000000 0.500000 O\n0.500282 0.500000 0.500000 O\n0.999955 0.265256 -0.000000 O\n0.999955 0.734744 -0.000000 O\n0.501672 0.252025 -0.000000 O\n0.501672 0.747975 -0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 4.0132072032528825,
"density_atomic": 0.09583881111087877,
"volume": 323.45977209728926,
"volume_molar": 6.283613799249666,
"formula_full": "Na1 Hf1 Mg14 O15",
"formula_reduced": "NaHfMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -195.04873316,
"energy_per_atom": -6.291894618064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.74373316,
"band_gap": 0.3030999999999988,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9202496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.515000Z",
"spacegroup": 25
},
{
"id": "mp-1179488",
"created_at": "2022-09-04T14:44:10.980934Z",
"structure_string": "Si28 O56\n1.0\n4.614420 8.332815 0.000000\n-4.614420 8.332815 0.000000\n0.000000 4.478208 18.423984\nSi O\n28 56\ndirect\n0.584301 0.235867 0.996071 Si\n0.415699 0.764133 0.003929 Si\n0.981954 0.311983 0.731119 Si\n0.491548 0.220413 0.852707 Si\n0.912305 0.160933 0.568429 Si\n0.160933 0.912305 0.568429 Si\n0.508452 0.779587 0.147293 Si\n0.802120 0.122727 0.737118 Si\n0.373925 0.048096 0.872120 Si\n0.087695 0.839067 0.431571 Si\n0.839067 0.087695 0.431571 Si\n0.688017 0.018046 0.268881 Si\n0.311983 0.981954 0.731119 Si\n0.626075 0.951904 0.127880 Si\n0.234904 0.492703 0.396421 Si\n0.765096 0.507297 0.603579 Si\n0.492703 0.234904 0.396421 Si\n0.877273 0.197880 0.262882 Si\n0.122727 0.802120 0.737118 Si\n0.048096 0.373925 0.872120 Si\n0.220413 0.491548 0.852707 Si\n0.764133 0.415699 0.003929 Si\n0.951904 0.626075 0.127880 Si\n0.197880 0.877273 0.262882 Si\n0.507297 0.765096 0.603579 Si\n0.235867 0.584301 0.996071 Si\n0.018046 0.688017 0.268881 Si\n0.779587 0.508452 0.147293 Si\n0.102903 0.553663 0.338254 O\n0.297980 0.297980 0.438055 O\n0.569802 0.099680 0.060537 O\n0.897097 0.446337 0.661746 O\n0.568753 0.568753 0.642670 O\n0.406613 0.984324 0.792785 O\n0.827949 0.827949 0.107317 O\n0.826166 0.396473 0.081490 O\n0.015676 0.593387 0.207215 O\n0.803226 0.170752 0.649654 O\n0.430198 0.900320 0.939463 O\n0.851525 0.016144 0.543260 O\n0.016144 0.851525 0.543260 O\n0.921378 0.921378 0.757305 O\n0.403976 0.403976 0.163317 O\n0.396473 0.826166 0.081490 O\n0.410354 0.410354 0.004419 O\n0.173834 0.603527 0.918510 O\n0.596024 0.596024 0.836683 O\n0.611986 0.186369 0.775040 O\n0.635906 0.155913 0.452635 O\n0.563451 0.326009 0.143819 O\n0.388014 0.813631 0.224960 O\n0.148475 0.983856 0.456740 O\n0.829248 0.196774 0.350346 O\n0.364094 0.844087 0.547365 O\n0.170752 0.803226 0.649654 O\n0.078622 0.078622 0.242695 O\n0.553663 0.102903 0.338254 O\n0.446337 0.897097 0.661746 O\n0.673991 0.436549 0.856181 O\n0.431247 0.431247 0.357330 O\n0.603527 0.173834 0.918510 O\n0.827384 0.827384 0.297344 O\n0.326009 0.563451 0.143819 O\n0.186369 0.611986 0.775040 O\n0.172051 0.172051 0.892683 O\n0.196774 0.829248 0.350346 O\n0.781760 0.122925 0.234690 O\n0.122925 0.781760 0.234690 O\n0.984324 0.406613 0.792785 O\n0.983856 0.148475 0.456740 O\n0.740841 0.259159 0.000000 O\n0.702020 0.702020 0.561945 O\n0.900320 0.430198 0.939463 O\n0.593387 0.015676 0.207215 O\n0.589646 0.589646 0.995581 O\n0.436549 0.673991 0.856181 O\n0.172616 0.172616 0.702656 O\n0.155913 0.635906 0.452635 O\n0.877075 0.218240 0.765310 O\n0.099680 0.569802 0.060537 O\n0.844087 0.364094 0.547365 O\n0.813631 0.388014 0.224960 O\n0.218240 0.877075 0.765310 O\n0.259159 0.740841 0.000000 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9717222177494944,
"density_atomic": 0.05928664595748085,
"volume": 1416.8452042344081,
"volume_molar": 10.15766816075066,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -611.4793508,
"energy_per_atom": -7.279516080952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -611.4793508,
"band_gap": 0.1418999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0216964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.824000Z",
"spacegroup": 12
},
{
"id": "mp-1205274",
"created_at": "2022-09-04T14:44:12.133767Z",
"structure_string": "V28 Sb16 N8 O88\n1.0\n13.111238 0.000000 0.000000\n0.000000 12.094193 0.000000\n-10.320376 0.000000 17.127806\nV Sb N O\n28 16 8 88\ndirect\n0.839615 0.065291 0.661852 V\n0.839615 0.434709 0.161852 V\n0.160385 0.934709 0.338148 V\n0.160385 0.565291 0.838148 V\n0.743917 0.231466 0.538149 V\n0.743917 0.268534 0.038149 V\n0.256083 0.768534 0.461851 V\n0.256083 0.731466 0.961851 V\n0.820178 0.923603 0.532967 V\n0.820178 0.576397 0.032967 V\n0.179822 0.076397 0.467033 V\n0.179822 0.423603 0.967033 V\n0.737697 0.864970 0.687685 V\n0.737697 0.635030 0.187685 V\n0.262303 0.135030 0.312315 V\n0.262303 0.364970 0.812315 V\n0.666853 0.164262 0.699882 V\n0.666853 0.335738 0.199882 V\n0.333147 0.835738 0.300118 V\n0.333147 0.664262 0.800118 V\n0.501510 0.731123 0.612744 V\n0.501510 0.768877 0.112744 V\n0.498490 0.268877 0.387256 V\n0.498490 0.231123 0.887256 V\n0.391539 0.173825 0.619353 V\n0.391539 0.326175 0.119353 V\n0.608461 0.826175 0.380647 V\n0.608461 0.673825 0.880647 V\n0.736610 0.106846 0.378359 Sb\n0.736610 0.393154 0.878359 Sb\n0.263390 0.893154 0.621641 Sb\n0.263390 0.606846 0.121641 Sb\n0.742431 0.665408 0.566588 Sb\n0.742431 0.834592 0.066588 Sb\n0.257569 0.334592 0.433412 Sb\n0.257569 0.165408 0.933412 Sb\n0.572393 0.952107 0.766153 Sb\n0.572393 0.547893 0.266153 Sb\n0.427607 0.047893 0.233847 Sb\n0.427607 0.452107 0.733847 Sb\n0.566846 0.385982 0.579513 Sb\n0.566846 0.114018 0.079513 Sb\n0.433154 0.614018 0.420487 Sb\n0.433154 0.885982 0.920487 Sb\n0.215473 0.049596 0.735124 N\n0.215473 0.450404 0.235124 N\n0.784527 0.950404 0.264876 N\n0.784527 0.549596 0.764876 N\n0.071045 0.849942 0.747214 N\n0.071045 0.650058 0.247214 N\n0.928955 0.150058 0.252786 N\n0.928955 0.349942 0.752786 N\n0.655318 0.195661 0.424040 O\n0.655318 0.304339 0.924040 O\n0.344682 0.804339 0.575960 O\n0.344682 0.695661 0.075960 O\n0.710815 0.961429 0.421970 O\n0.710815 0.538571 0.921970 O\n0.289185 0.038571 0.578030 O\n0.289185 0.461429 0.078030 O\n0.713915 0.790145 0.494252 O\n0.713915 0.709855 0.994252 O\n0.286085 0.209855 0.505748 O\n0.286085 0.290145 0.005748 O\n0.601766 0.574126 0.496776 O\n0.601766 0.925874 0.996776 O\n0.398234 0.425874 0.503224 O\n0.398234 0.074126 0.003224 O\n0.658377 0.746479 0.613370 O\n0.658377 0.753521 0.113370 O\n0.341623 0.253521 0.386630 O\n0.341623 0.246479 0.886630 O\n0.589848 0.859373 0.684824 O\n0.589848 0.640627 0.184824 O\n0.410152 0.140627 0.315176 O\n0.410152 0.359373 0.815176 O\n0.407337 0.910666 0.725210 O\n0.407337 0.589334 0.225210 O\n0.592663 0.089334 0.274790 O\n0.592663 0.410666 0.774790 O\n0.531649 0.082696 0.691886 O\n0.531649 0.417304 0.191886 O\n0.468351 0.917304 0.308114 O\n0.468351 0.582696 0.808114 O\n0.528428 0.251662 0.621277 O\n0.528428 0.248338 0.121277 O\n0.471572 0.748338 0.378723 O\n0.471572 0.751662 0.878723 O\n0.584193 0.297260 0.501184 O\n0.584193 0.202740 0.001184 O\n0.415807 0.702740 0.498816 O\n0.415807 0.797260 0.998816 O\n0.822781 0.082023 0.563882 O\n0.822781 0.417977 0.063882 O\n0.177219 0.917977 0.436118 O\n0.177219 0.582023 0.936118 O\n0.814313 0.908771 0.632842 O\n0.814313 0.591229 0.132842 O\n0.185687 0.091229 0.367158 O\n0.185687 0.408771 0.867158 O\n0.747537 0.018514 0.709197 O\n0.747537 0.481486 0.209197 O\n0.252463 0.981486 0.290803 O\n0.252463 0.518514 0.790803 O\n0.747237 0.192763 0.638659 O\n0.747237 0.307237 0.138659 O\n0.252763 0.807237 0.361341 O\n0.252763 0.692763 0.861341 O\n0.975132 0.089393 0.730370 O\n0.975132 0.410607 0.230370 O\n0.024868 0.910607 0.269630 O\n0.024868 0.589393 0.769630 O\n0.838220 0.330099 0.555508 O\n0.838220 0.169901 0.055508 O\n0.161780 0.669901 0.444492 O\n0.161780 0.830099 0.944492 O\n0.950739 0.889835 0.548305 O\n0.950739 0.610165 0.048305 O\n0.049261 0.110165 0.451695 O\n0.049261 0.389835 0.951695 O\n0.837451 0.807445 0.767027 O\n0.837451 0.692555 0.267027 O\n0.162549 0.192555 0.232973 O\n0.162549 0.307445 0.732973 O\n0.505686 0.615567 0.657059 O\n0.505686 0.884433 0.157059 O\n0.494314 0.384433 0.342941 O\n0.494314 0.115567 0.842941 O\n0.737483 0.227842 0.784578 O\n0.737483 0.272158 0.284578 O\n0.262517 0.772158 0.215422 O\n0.262517 0.727842 0.715422 O\n0.351782 0.255702 0.667873 O\n0.351782 0.244298 0.167873 O\n0.648218 0.744298 0.332127 O\n0.648218 0.755702 0.832127 O\n0.932620 0.701397 0.917876 O\n0.932620 0.798603 0.417876 O\n0.067380 0.298603 0.082124 O\n0.067380 0.201397 0.582124 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"V",
"Sb",
"N",
"O"
],
"chemical_system": "N-O-Sb-V",
"density": 2.9925204186730405,
"density_atomic": 0.05154727417453521,
"volume": 2715.9535056300065,
"volume_molar": 11.682753077513823,
"formula_full": "V28 Sb16 N8 O88",
"formula_reduced": "V7Sb4(NO11)2",
"formula_anonymous": "A2B4C7D22",
"energy": -1050.73729463,
"energy_per_atom": -7.5052663902142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.68129463,
"band_gap": 0.7904,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 53.0922549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.890000Z",
"spacegroup": 14
}
]
}