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=nelements&page=10157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10155",
"results": [
{
"id": "mp-1224050",
"created_at": "2022-09-04T14:47:17.181637Z",
"structure_string": "In1 Ga1 Cu2 Te4\n1.0\n6.169756 0.000000 0.000000\n0.000000 6.169756 0.000000\n3.084877 3.084877 6.144344\nIn Ga Cu Te\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.367557 0.902529 0.739967 Te\n0.892476 0.357504 0.739967 Te\n0.097471 0.107524 0.260033 Te\n0.642496 0.632443 0.260033 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"In",
"Ga",
"Cu",
"Te"
],
"chemical_system": "Cu-Ga-In-Te",
"density": 5.836155428718516,
"density_atomic": 0.034204125139625105,
"volume": 233.8899172933994,
"volume_molar": 17.606475053570122,
"formula_full": "In1 Ga1 Cu2 Te4",
"formula_reduced": "InGa(CuTe2)2",
"formula_anonymous": "ABC2D4",
"energy": -30.40813461,
"energy_per_atom": -3.80101682625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.72013461,
"band_gap": 0.1834999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.208000Z",
"spacegroup": 82
},
{
"id": "mp-1206269",
"created_at": "2022-09-04T14:47:25.914918Z",
"structure_string": "Er2 Si2 Os4 C2\n1.0\n1.917275 -5.576081 0.000000\n1.917275 5.576081 0.000000\n0.000000 0.000000 7.117474\nEr Si Os C\n2 2 4 2\ndirect\n0.546424 0.453576 0.250000 Er\n0.453576 0.546424 0.750000 Er\n0.268338 0.731662 0.250000 Si\n0.731662 0.268338 0.750000 Si\n0.835385 0.164615 0.057884 Os\n0.164615 0.835385 0.942116 Os\n0.164615 0.835385 0.557884 Os\n0.835385 0.164615 0.442116 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Er",
"Si",
"Os",
"C"
],
"chemical_system": "C-Er-Os-Si",
"density": 12.827751464336588,
"density_atomic": 0.0657098735956702,
"volume": 152.18413082838327,
"volume_molar": 9.164742572867796,
"formula_full": "Er2 Si2 Os4 C2",
"formula_reduced": "ErSiOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.39076590000002,
"energy_per_atom": -8.839076590000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.39076590000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.197000Z",
"spacegroup": 63
},
{
"id": "mp-1112795",
"created_at": "2022-09-04T14:47:26.804769Z",
"structure_string": "Cs2 Y1 In1 I6\n1.0\n0.000000 6.386807 6.386807\n6.386807 0.000000 6.386807\n6.386807 6.386807 0.000000\nCs Y In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.762551 0.237449 0.237449 I\n0.237449 0.237449 0.762551 I\n0.237449 0.762551 0.762551 I\n0.237449 0.762551 0.237449 I\n0.762551 0.237449 0.762551 I\n0.762551 0.762551 0.237449 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Y",
"In",
"I"
],
"chemical_system": "Cs-I-In-Y",
"density": 3.92294500605762,
"density_atomic": 0.01919192892061841,
"volume": 521.0523674489399,
"volume_molar": 31.37850700108758,
"formula_full": "Cs2 Y1 In1 I6",
"formula_reduced": "Cs2YInI6",
"formula_anonymous": "ABC2D6",
"energy": -35.28426335,
"energy_per_atom": -3.5284263350000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.01026335,
"band_gap": 0.0508999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.328000Z",
"spacegroup": 225
},
{
"id": "mp-770151",
"created_at": "2022-09-04T14:47:26.816811Z",
"structure_string": "Li8 V4 B4 O16\n1.0\n4.907712 0.000000 0.000000\n0.000000 6.218419 0.000000\n0.000000 0.000000 10.243940\nLi V B O\n8 4 4 16\ndirect\n0.695460 0.867389 0.077174 Li\n0.185830 0.116088 0.157251 Li\n0.685830 0.616088 0.342749 Li\n0.195460 0.367389 0.422826 Li\n0.804540 0.867389 0.577174 Li\n0.314170 0.116088 0.657251 Li\n0.814170 0.616088 0.842749 Li\n0.304540 0.367389 0.922826 Li\n0.181420 0.625858 0.164142 V\n0.681420 0.125858 0.335858 V\n0.318580 0.625858 0.664142 V\n0.818580 0.125858 0.835858 V\n0.676451 0.366215 0.091107 B\n0.176451 0.866215 0.408893 B\n0.823549 0.366215 0.591107 B\n0.323549 0.866215 0.908893 B\n0.267296 0.862822 0.052547 O\n0.374270 0.371749 0.109539 O\n0.793248 0.565794 0.152109 O\n0.786988 0.166183 0.154482 O\n0.286988 0.666183 0.345518 O\n0.293248 0.065794 0.347891 O\n0.874270 0.871749 0.390461 O\n0.767296 0.362822 0.447453 O\n0.232704 0.862822 0.552547 O\n0.125730 0.371749 0.609539 O\n0.706752 0.565794 0.652109 O\n0.713012 0.166183 0.654482 O\n0.213012 0.666183 0.845518 O\n0.206752 0.065794 0.847891 O\n0.625730 0.871749 0.890461 O\n0.732704 0.362822 0.947453 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.966663454289707,
"density_atomic": 0.10235849731088728,
"volume": 312.6267075102552,
"volume_molar": 5.88338136863158,
"formula_full": "Li8 V4 B4 O16",
"formula_reduced": "Li2VBO4",
"formula_anonymous": "ABC2D4",
"energy": -238.15406207,
"energy_per_atom": -7.4423144396875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.36206207,
"band_gap": 2.3718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.484000Z",
"spacegroup": 33
},
{
"id": "mp-1516468",
"created_at": "2022-09-04T14:47:25.935234Z",
"structure_string": "K1 Nd1 Ni4 O12\n1.0\n0.000000 3.851273 3.853564\n0.000000 -3.851273 3.853564\n7.736553 0.000000 0.000000\nK Nd Ni O\n1 1 4 12\ndirect\n0.006490 0.006490 0.000000 K\n0.493048 0.493048 0.500000 Nd\n0.500784 0.997826 0.753310 Ni\n0.500784 0.997826 0.246690 Ni\n0.997826 0.500784 0.246690 Ni\n0.997826 0.500784 0.753310 Ni\n0.736083 0.263417 0.730475 O\n0.263417 0.736083 0.730475 O\n0.263417 0.736083 0.269525 O\n0.736083 0.263417 0.269525 O\n0.731015 0.731015 0.723858 O\n0.264969 0.264969 0.742373 O\n0.264969 0.264969 0.257627 O\n0.731015 0.731015 0.276142 O\n0.513897 0.992638 0.000000 O\n0.491112 0.016325 0.500000 O\n0.992638 0.513897 0.000000 O\n0.016325 0.491112 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Nd",
"Ni",
"O"
],
"chemical_system": "K-Nd-Ni-O",
"density": 4.4117460948494776,
"density_atomic": 0.07838412654957153,
"volume": 229.63833102887838,
"volume_molar": 7.682857518596562,
"formula_full": "K1 Nd1 Ni4 O12",
"formula_reduced": "KNd(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -103.04046451,
"energy_per_atom": -5.724470250555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.63246451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8295134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.451000Z",
"spacegroup": 38
},
{
"id": "mp-568105",
"created_at": "2022-09-04T14:47:20.710214Z",
"structure_string": "Ba2 Zr6 B1 Cl17\n1.0\n-5.909022 5.909022 5.002510\n5.909022 -5.909022 5.002510\n5.909022 5.909022 -5.002510\nBa Zr B Cl\n2 6 1 17\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.233406 0.233406 0.000000 Zr\n0.766594 0.766594 0.000000 Zr\n0.183565 0.067296 0.250862 Zr\n0.932704 0.183565 0.116269 Zr\n0.816435 0.932704 0.749138 Zr\n0.067296 0.816435 0.883731 Zr\n0.000000 0.000000 0.000000 B\n0.871225 0.721834 0.593059 Cl\n0.278166 0.871225 0.149391 Cl\n0.130681 0.595060 0.725741 Cl\n0.540581 0.670422 0.719868 Cl\n0.869319 0.404940 0.274259 Cl\n0.459419 0.329578 0.280132 Cl\n0.820713 0.540581 0.870160 Cl\n0.404940 0.130681 0.535621 Cl\n0.595060 0.869319 0.464379 Cl\n0.128775 0.278166 0.406941 Cl\n0.329578 0.049447 0.870160 Cl\n0.950553 0.820713 0.280132 Cl\n0.721834 0.128775 0.850609 Cl\n0.500000 0.500000 0.000000 Cl\n0.179287 0.459419 0.129840 Cl\n0.049447 0.179287 0.719868 Cl\n0.670422 0.950553 0.129840 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"B",
"Cl"
],
"chemical_system": "B-Ba-Cl-Zr",
"density": 3.4117417422332044,
"density_atomic": 0.037212956677801085,
"volume": 698.6813820012848,
"volume_molar": 16.182913956934875,
"formula_full": "Ba2 Zr6 B1 Cl17",
"formula_reduced": "Ba2Zr6BCl17",
"formula_anonymous": "AB2C6D17",
"energy": -153.6743453,
"energy_per_atom": -5.9105517423076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.2363453,
"band_gap": 0.8424999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.172000Z",
"spacegroup": 87
},
{
"id": "mp-1218549",
"created_at": "2022-09-04T14:47:25.905368Z",
"structure_string": "Sr4 Fe3 Mo1 O12\n1.0\n5.600608 0.000000 0.000000\n0.000000 5.600608 0.000000\n0.000000 0.000000 7.998038\nSr Fe Mo O\n4 3 1 12\ndirect\n0.500000 0.000000 0.733639 Sr\n0.000000 0.500000 0.266361 Sr\n0.500000 0.000000 0.266361 Sr\n0.000000 0.500000 0.733639 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.757874 O\n0.500000 0.500000 0.249743 O\n0.754602 0.754602 0.500000 O\n0.244297 0.244297 0.000000 O\n0.754602 0.245398 0.500000 O\n0.244297 0.755703 0.000000 O\n0.000000 0.000000 0.242126 O\n0.500000 0.500000 0.750257 O\n0.245398 0.245398 0.500000 O\n0.755703 0.755703 0.000000 O\n0.245398 0.754602 0.500000 O\n0.755703 0.244297 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Sr",
"density": 5.3346041139522375,
"density_atomic": 0.07972163180840602,
"volume": 250.87293807615157,
"volume_molar": 7.553960729846742,
"formula_full": "Sr4 Fe3 Mo1 O12",
"formula_reduced": "Sr4Fe3MoO12",
"formula_anonymous": "AB3C4D12",
"energy": -150.99267743,
"energy_per_atom": -7.549633871499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.77867743,
"band_gap": 0.0293999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0003552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.799000Z",
"spacegroup": 123
},
{
"id": "mp-1335176",
"created_at": "2022-09-04T14:47:27.098287Z",
"structure_string": "V4 P4 H44 O36\n1.0\n12.202340 0.000000 0.000000\n0.000000 12.202340 0.000000\n0.000000 0.000000 6.424860\nV P H O\n4 4 44 36\ndirect\n0.823374 0.454023 0.777193 V\n0.176626 0.545977 0.277193 V\n0.545977 0.823374 0.527193 V\n0.454023 0.176626 0.027193 V\n0.089820 0.573584 0.775267 P\n0.910180 0.426416 0.275267 P\n0.426416 0.089820 0.525267 P\n0.573584 0.910180 0.025267 P\n0.897835 0.136203 0.826017 H\n0.102165 0.863797 0.326017 H\n0.863797 0.897835 0.576017 H\n0.136203 0.102165 0.076017 H\n0.769524 0.142408 0.423853 H\n0.230476 0.857592 0.923853 H\n0.857592 0.769524 0.173853 H\n0.142408 0.230476 0.673853 H\n0.635976 0.299474 0.918197 H\n0.364024 0.700526 0.418197 H\n0.700526 0.635976 0.668197 H\n0.299474 0.364024 0.168197 H\n0.610485 0.347133 0.433839 H\n0.389515 0.652867 0.933839 H\n0.652867 0.610485 0.183839 H\n0.347133 0.389515 0.683839 H\n0.660718 0.173171 0.921201 H\n0.339282 0.826829 0.421201 H\n0.826829 0.660718 0.671201 H\n0.173171 0.339282 0.171201 H\n0.500103 0.501757 0.829309 H\n0.499897 0.498243 0.329309 H\n0.498243 0.500103 0.579309 H\n0.501757 0.499897 0.079309 H\n0.862395 0.718196 0.109653 H\n0.137605 0.281804 0.609653 H\n0.281804 0.862395 0.859653 H\n0.718196 0.137605 0.359653 H\n0.897309 0.972075 0.960697 H\n0.102691 0.027925 0.460697 H\n0.027925 0.897309 0.710697 H\n0.972075 0.102691 0.210697 H\n0.707745 0.956746 0.406626 H\n0.292255 0.043254 0.906626 H\n0.043254 0.707745 0.156626 H\n0.956746 0.292255 0.656626 H\n0.641141 0.295831 0.409223 H\n0.358859 0.704169 0.909223 H\n0.704169 0.641141 0.159223 H\n0.295831 0.358859 0.659223 H\n0.050845 0.726484 0.623771 H\n0.949155 0.273516 0.123771 H\n0.273516 0.050845 0.373771 H\n0.726484 0.949155 0.873771 H\n0.979963 0.514134 0.778049 O\n0.020037 0.485866 0.278049 O\n0.485866 0.979963 0.528049 O\n0.514134 0.020037 0.028049 O\n0.159833 0.546801 0.586484 O\n0.840167 0.453199 0.086484 O\n0.453199 0.159833 0.336484 O\n0.546801 0.840167 0.836484 O\n0.155752 0.560669 0.974430 O\n0.844248 0.439331 0.474430 O\n0.439331 0.155752 0.724430 O\n0.560669 0.844248 0.224430 O\n0.771798 0.615017 0.738947 O\n0.228202 0.384983 0.238947 O\n0.384983 0.771798 0.488947 O\n0.615017 0.228202 0.988947 O\n0.919528 0.295756 0.792937 O\n0.080472 0.704244 0.292937 O\n0.704244 0.919528 0.542937 O\n0.295756 0.080472 0.042937 O\n0.700911 0.397276 0.792359 O\n0.299089 0.602724 0.292359 O\n0.602724 0.700911 0.542359 O\n0.397276 0.299089 0.042359 O\n0.199232 0.152538 0.035368 O\n0.800768 0.847462 0.535368 O\n0.847462 0.199232 0.785368 O\n0.152538 0.800768 0.285368 O\n0.949821 0.021127 0.891347 O\n0.050179 0.978873 0.391347 O\n0.978873 0.949821 0.641347 O\n0.021127 0.050179 0.141347 O\n0.939264 0.294703 0.269132 O\n0.060736 0.705297 0.769132 O\n0.705297 0.939264 0.019132 O\n0.294703 0.060736 0.519132 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"V",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-V",
"density": 1.6455170828997925,
"density_atomic": 0.09198833536941782,
"volume": 956.6430313865233,
"volume_molar": 6.546635218275843,
"formula_full": "V4 P4 H44 O36",
"formula_reduced": "VPH11O9",
"formula_anonymous": "ABC9D11",
"energy": -482.89007939,
"energy_per_atom": -5.487387265795454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.35807939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.047000Z",
"spacegroup": 78
},
{
"id": "mp-1037239",
"created_at": "2022-09-04T14:47:27.343752Z",
"structure_string": "Mg30 Nb1 Cu1 O32\n1.0\n8.555406 0.000000 0.000000\n0.000000 8.555406 0.000000\n0.000000 0.000000 8.585248\nMg Nb Cu O\n30 1 1 32\ndirect\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\n0.241752 0.241752 0.000000 Mg\n0.241752 0.758248 0.000000 Mg\n0.758248 0.241752 0.000000 Mg\n0.758248 0.758248 0.000000 Mg\n0.248632 0.248632 0.500000 Mg\n0.248632 0.751368 0.500000 Mg\n0.751368 0.248632 0.500000 Mg\n0.751368 0.751368 0.500000 Mg\n0.000000 0.247147 0.248386 Mg\n0.000000 0.752853 0.248386 Mg\n0.500000 0.246508 0.253886 Mg\n0.500000 0.753492 0.253886 Mg\n0.000000 0.247147 0.751614 Mg\n0.000000 0.752853 0.751614 Mg\n0.500000 0.246508 0.746114 Mg\n0.500000 0.753492 0.746114 Mg\n0.247147 0.000000 0.248386 Mg\n0.246508 0.500000 0.253886 Mg\n0.752853 0.000000 0.248386 Mg\n0.753492 0.500000 0.253886 Mg\n0.247147 0.000000 0.751614 Mg\n0.246508 0.500000 0.746114 Mg\n0.752853 0.000000 0.751614 Mg\n0.753492 0.500000 0.746114 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.262323 O\n0.000000 0.500000 0.251565 O\n0.500000 0.000000 0.251565 O\n0.500000 0.500000 0.259257 O\n0.000000 0.000000 0.737677 O\n0.000000 0.500000 0.748435 O\n0.500000 0.000000 0.748435 O\n0.500000 0.500000 0.740743 O\n0.250784 0.250784 0.248668 O\n0.250784 0.749216 0.248668 O\n0.749216 0.250784 0.248668 O\n0.749216 0.749216 0.248668 O\n0.250784 0.250784 0.751332 O\n0.250784 0.749216 0.751332 O\n0.749216 0.250784 0.751332 O\n0.749216 0.749216 0.751332 O\n0.000000 0.264023 0.000000 O\n0.000000 0.735977 0.000000 O\n0.500000 0.249870 0.000000 O\n0.500000 0.750130 0.000000 O\n0.000000 0.252007 0.500000 O\n0.000000 0.747993 0.500000 O\n0.500000 0.249761 0.500000 O\n0.500000 0.750239 0.500000 O\n0.264023 0.000000 0.000000 O\n0.249870 0.500000 0.000000 O\n0.735977 0.000000 0.000000 O\n0.750130 0.500000 0.000000 O\n0.252007 0.000000 0.500000 O\n0.249761 0.500000 0.500000 O\n0.747993 0.000000 0.500000 O\n0.750239 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-Nb-O",
"density": 3.693113625426038,
"density_atomic": 0.10184644656150067,
"volume": 628.3969854692295,
"volume_molar": 5.912961093211523,
"formula_full": "Mg30 Nb1 Cu1 O32",
"formula_reduced": "Mg30NbCuO32",
"formula_anonymous": "ABC30D32",
"energy": -407.93237579,
"energy_per_atom": -6.37394337171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.94837579,
"band_gap": 0.3573999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.000977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.872000Z",
"spacegroup": 123
},
{
"id": "mp-1048742",
"created_at": "2022-09-04T14:47:21.031412Z",
"structure_string": "Sr4 Y4 Ni4 O14\n1.0\n-2.754547 2.765756 12.008605\n2.754547 -2.765756 12.008605\n2.754547 2.765756 -12.008605\nSr Y Ni O\n4 4 4 14\ndirect\n0.852279 0.835501 0.965103 Sr\n0.147721 0.112823 0.983222 Sr\n0.629602 0.612823 0.965103 Sr\n0.370398 0.335501 0.983222 Sr\n0.500000 0.471942 0.971942 Y\n0.000000 0.971942 0.971942 Y\n0.204332 0.767645 0.471977 Y\n0.795668 0.267645 0.563313 Y\n0.922883 0.392764 0.469905 Ni\n0.077117 0.547022 0.469881 Ni\n0.577141 0.047022 0.469905 Ni\n0.422859 0.892764 0.469881 Ni\n0.819560 0.668622 0.988182 O\n0.180440 0.168622 0.849062 O\n0.702170 0.671178 0.492400 O\n0.297830 0.790230 0.969008 O\n0.321222 0.290230 0.492400 O\n0.678778 0.171178 0.969008 O\n0.177387 0.146436 0.447672 O\n0.822613 0.270285 0.969049 O\n0.801236 0.770285 0.447672 O\n0.198764 0.646436 0.969049 O\n0.361435 0.789840 0.477150 O\n0.638565 0.115715 0.428405 O\n0.187310 0.615715 0.477150 O\n0.812690 0.289840 0.428405 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-Y",
"density": 5.2857842772869255,
"density_atomic": 0.07104879991195957,
"volume": 365.94566033793694,
"volume_molar": 8.47606260410079,
"formula_full": "Sr4 Y4 Ni4 O14",
"formula_reduced": "Sr2Y2Ni2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -196.30270225,
"energy_per_atom": -7.550103932692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.52070225,
"band_gap": 0.3833999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.405000Z",
"spacegroup": 46
},
{
"id": "mp-1103406",
"created_at": "2022-09-04T14:47:26.009850Z",
"structure_string": "Nd4 P4 Au2 O2\n1.0\n0.000000 -4.245448 0.000000\n-7.624362 -2.122724 0.000000\n-1.099403 -2.122724 -7.549547\nNd P Au O\n4 4 2 2\ndirect\n0.132693 0.687043 0.047572 Nd\n0.867307 0.312957 0.952428 Nd\n0.173604 0.269779 0.383013 Nd\n0.826396 0.730221 0.616987 Nd\n0.549472 0.545978 0.355078 P\n0.450528 0.454022 0.644922 P\n0.148043 0.970699 0.733214 P\n0.851957 0.029301 0.266786 P\n0.411500 0.873831 0.303168 Au\n0.588500 0.126169 0.696832 Au\n0.279224 0.369609 0.071944 O\n0.720776 0.630391 0.928056 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Nd",
"P",
"Au",
"O"
],
"chemical_system": "Au-Nd-O-P",
"density": 7.656778365355189,
"density_atomic": 0.049105859724043556,
"volume": 244.37002157044967,
"volume_molar": 12.263588895179035,
"formula_full": "Nd4 P4 Au2 O2",
"formula_reduced": "Nd2P2AuO",
"formula_anonymous": "ABC2D2",
"energy": -78.49940479,
"energy_per_atom": -6.541617065833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.12540479,
"band_gap": 0.0323000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0116621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.714000Z",
"spacegroup": 12
},
{
"id": "mp-8084",
"created_at": "2022-09-04T14:47:26.017765Z",
"structure_string": "Na1 Nb6 O15 F1\n1.0\n5.254827 -7.482686 0.000000\n5.254827 7.482686 0.000000\n0.000000 0.000000 3.952451\nNa Nb O F\n1 6 15 1\ndirect\n0.595669 0.404331 0.500000 Na\n0.005459 0.627692 0.000000 Nb\n0.622479 0.736729 0.000000 Nb\n0.263271 0.377521 0.000000 Nb\n0.782359 0.217641 0.000000 Nb\n0.000809 0.999191 0.000000 Nb\n0.372308 0.994541 0.000000 Nb\n0.360841 0.990582 0.500000 O\n0.486769 0.513231 0.000000 O\n0.136913 0.863087 0.000000 O\n0.468259 0.834161 0.000000 O\n0.165839 0.531741 0.000000 O\n0.231105 0.143131 0.000000 O\n0.856869 0.768895 0.000000 O\n0.777740 0.222260 0.500000 O\n0.283862 0.364196 0.500000 O\n0.635804 0.716138 0.500000 O\n0.009418 0.639159 0.500000 O\n0.819819 0.446045 0.000000 O\n0.009929 0.227561 0.000000 O\n0.772439 0.990071 0.000000 O\n0.553955 0.180181 0.000000 O\n0.000087 0.999913 0.500000 F\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Na",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-O",
"density": 4.484506501289802,
"density_atomic": 0.07399721966076316,
"volume": 310.8224890805687,
"volume_molar": 8.138333828768468,
"formula_full": "Na1 Nb6 O15 F1",
"formula_reduced": "NaNb6O15F",
"formula_anonymous": "ABC6D15",
"energy": -206.45676052,
"energy_per_atom": -8.976380892173912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.68976052,
"band_gap": 1.5654999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.524000Z",
"spacegroup": 38
}
]
}