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=-id&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=54",
"results": [
{
"id": "mp-9905",
"created_at": "2022-09-04T14:46:37.276488Z",
"structure_string": "Ba8 Si4\n1.0\n5.418835 0.000000 0.000000\n0.000000 8.524387 0.000000\n0.000000 0.000000 10.174347\nBa Si\n8 4\ndirect\n0.750000 0.479388 0.669714 Ba\n0.250000 0.520612 0.330286 Ba\n0.750000 0.979388 0.830286 Ba\n0.250000 0.020612 0.169714 Ba\n0.250000 0.144531 0.582922 Ba\n0.750000 0.855469 0.417078 Ba\n0.250000 0.644531 0.917078 Ba\n0.750000 0.355469 0.082922 Ba\n0.250000 0.749100 0.601357 Si\n0.750000 0.250900 0.398643 Si\n0.250000 0.249100 0.898643 Si\n0.750000 0.750900 0.101357 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.27860847877865,
"density_atomic": 0.02553322165595056,
"volume": 469.97594591450155,
"volume_molar": 23.58551083426063,
"formula_full": "Ba8 Si4",
"formula_reduced": "Ba2Si",
"formula_anonymous": "AB2",
"energy": -40.53468889,
"energy_per_atom": -3.377890740833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.81868889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.938000Z",
"spacegroup": 62
},
{
"id": "mp-990448",
"created_at": "2022-09-04T14:46:01.467739Z",
"structure_string": "C2\n1.0\n1.234208 -2.137711 0.000000\n1.234208 2.137711 0.000000\n0.000000 0.000000 9.999058\nC\n2\ndirect\n0.333333 0.666667 0.000000 C\n0.666667 0.333333 0.000000 C\n",
"nsites": 2,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 0.7559985807980227,
"density_atomic": 0.03790561640453306,
"volume": 52.76262964980629,
"volume_molar": 15.887199130944149,
"formula_full": "C2",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -18.4390575,
"energy_per_atom": -9.21952875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.4390575,
"band_gap": 9.9999999999989e-05,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.639000Z",
"spacegroup": 191
},
{
"id": "mp-990441",
"created_at": "2022-09-04T14:39:45.761516Z",
"structure_string": "H16 O8\n1.0\n-2.908672 3.991505 4.281961\n2.908672 -3.991505 4.281961\n2.908672 3.991505 -4.281961\nH O\n16 8\ndirect\n0.601264 0.851264 0.750000 H\n0.898736 0.148736 0.750000 H\n0.398736 0.148736 0.250000 H\n0.101264 0.851264 0.250000 H\n0.750000 0.750002 0.500002 H\n0.750000 0.249998 0.999998 H\n0.250000 0.249998 0.499998 H\n0.250000 0.750002 0.000002 H\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.750000 0.000000 0.750000 H\n0.250000 0.000000 0.250000 H\n0.500000 0.500000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.564341 0.681959 0.498902 O\n0.816944 0.318041 0.882383 O\n0.935659 0.934561 0.617617 O\n0.683056 0.065439 0.001098 O\n0.435659 0.318041 0.501098 O\n0.183056 0.681959 0.117617 O\n0.064341 0.065439 0.382383 O\n0.316944 0.934561 0.998902 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.203499666558039,
"density_atomic": 0.12069161954402384,
"volume": 198.85390626683642,
"volume_molar": 4.989692559228064,
"formula_full": "H16 O8",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -101.87779543,
"energy_per_atom": -4.244908142916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.38179543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0016964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.751000Z",
"spacegroup": 72
},
{
"id": "mp-990440",
"created_at": "2022-09-04T14:39:15.324934Z",
"structure_string": "Na8 Zr4 O12\n1.0\n4.934270 2.845238 0.000000\n-4.934270 2.845238 0.000000\n0.000000 1.937009 11.073040\nNa Zr O\n8 4 12\ndirect\n0.084438 0.915562 0.750000 Na\n0.915562 0.084438 0.250000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.159904 0.319034 0.500131 Na\n0.680966 0.840096 0.999869 Na\n0.840096 0.680966 0.499869 Na\n0.319034 0.159904 0.000131 Na\n0.417695 0.582305 0.750000 Zr\n0.582305 0.417695 0.250000 Zr\n0.249850 0.750150 0.250000 Zr\n0.750150 0.249850 0.750000 Zr\n0.321628 0.490478 0.144379 O\n0.509522 0.678372 0.355621 O\n0.678372 0.509522 0.855621 O\n0.490478 0.321628 0.644379 O\n0.120164 0.579789 0.644627 O\n0.420211 0.879836 0.855373 O\n0.879836 0.420211 0.355373 O\n0.579789 0.120164 0.144627 O\n0.048057 0.249107 0.857394 O\n0.750893 0.951943 0.642606 O\n0.951943 0.750893 0.142606 O\n0.249107 0.048057 0.357394 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Zr",
"O"
],
"chemical_system": "Na-O-Zr",
"density": 3.9565419353302764,
"density_atomic": 0.07719210192376218,
"volume": 310.91263745743447,
"volume_molar": 7.801498611797995,
"formula_full": "Na8 Zr4 O12",
"formula_reduced": "Na2ZrO3",
"formula_anonymous": "AB2C3",
"energy": -173.0890073,
"energy_per_atom": -7.212041970833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.8450073,
"band_gap": 4.1965,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.606000Z",
"spacegroup": 15
},
{
"id": "mp-990436",
"created_at": "2022-09-04T14:45:29.818768Z",
"structure_string": "Sc2 Cl2 O2\n1.0\n4.320721 0.000000 0.000000\n0.000000 4.320721 0.000000\n0.000000 0.000000 5.644592\nSc Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.282743 Sc\n0.500000 0.000000 0.717257 Sc\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.500000 0.598889 O\n0.500000 0.000000 0.401111 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sc",
"Cl",
"O"
],
"chemical_system": "Cl-O-Sc",
"density": 3.038425335568439,
"density_atomic": 0.05693852953010954,
"volume": 105.37679932227883,
"volume_molar": 10.576565305950595,
"formula_full": "Sc2 Cl2 O2",
"formula_reduced": "ScClO",
"formula_anonymous": "ABC",
"energy": -41.75167305,
"energy_per_atom": -6.958612175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.14967305,
"band_gap": 2.6315,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.612000Z",
"spacegroup": 129
},
{
"id": "mp-990432",
"created_at": "2022-09-04T14:39:22.392284Z",
"structure_string": "H24 Pb4 C4 I12 N4\n1.0\n9.136631 0.000000 0.000000\n-0.021515 9.150882 0.000000\n-0.015281 -0.010818 13.006010\nH Pb C I N\n24 4 4 12 4\ndirect\n0.421568 0.924889 0.708452 H\n0.613727 0.964683 0.712646 H\n0.399450 0.028640 0.880978 H\n0.574341 0.076290 0.882432 H\n0.532212 0.900142 0.882792 H\n0.925635 0.420982 0.707784 H\n0.115137 0.470639 0.711861 H\n0.896855 0.519205 0.879198 H\n0.070917 0.579495 0.883390 H\n0.031986 0.400441 0.880385 H\n0.891736 0.490725 0.208080 H\n0.065029 0.401331 0.211905 H\n0.936024 0.584669 0.380806 H\n0.104112 0.510323 0.382474 H\n0.957255 0.403898 0.380439 H\n0.426044 0.921201 0.208378 H\n0.614633 0.976118 0.211888 H\n0.397000 0.015960 0.380899 H\n0.570034 0.079521 0.384652 H\n0.534219 0.900099 0.381066 H\n0.055797 0.598361 0.209400 H\n0.975885 0.610046 0.709354 H\n0.481086 0.110583 0.710011 H\n0.471632 0.111154 0.211266 H\n0.998659 0.000227 0.001364 Pb\n0.497833 0.499733 0.501267 Pb\n0.002580 0.999561 0.501208 Pb\n0.500372 0.498940 0.001205 Pb\n0.503856 0.002525 0.237687 C\n0.004904 0.501077 0.736737 C\n0.003922 0.497986 0.236932 C\n0.504916 0.000192 0.737575 C\n0.000305 0.000139 0.250325 I\n0.500582 0.500065 0.750290 I\n0.000098 0.000214 0.750297 I\n0.499660 0.500240 0.250293 I\n0.221849 0.722605 0.006667 I\n0.723539 0.223432 0.506189 I\n0.275851 0.220587 0.006049 I\n0.777669 0.722828 0.505823 I\n0.776267 0.276913 0.005740 I\n0.277848 0.777673 0.506765 I\n0.720243 0.776034 0.006372 I\n0.221942 0.278495 0.506389 I\n0.500980 0.999526 0.352127 N\n0.000926 0.500183 0.851079 N\n0.000398 0.499526 0.351276 N\n0.501823 0.000682 0.851965 N\n",
"nsites": 48,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Pb",
"density": 3.7869760502446446,
"density_atomic": 0.04414160428421972,
"volume": 1087.4095035363187,
"volume_molar": 13.64277727928631,
"formula_full": "H24 Pb4 C4 I12 N4",
"formula_reduced": "H6PbCI3N",
"formula_anonymous": "ABCD3E6",
"energy": -209.62233723,
"energy_per_atom": -4.367132025625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.63033723,
"band_gap": 1.8271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.492000Z",
"spacegroup": 1
},
{
"id": "mp-990430",
"created_at": "2022-09-04T14:47:29.909989Z",
"structure_string": "Sr1 Ta2 H2 O7\n1.0\n-1.992224 1.992224 9.496008\n1.992224 -1.992224 9.496008\n1.992224 1.992224 -9.496008\nSr Ta H O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.609478 0.609478 0.000000 Ta\n0.390522 0.390522 0.000000 Ta\n0.759611 0.759611 0.000000 H\n0.240389 0.240389 0.000000 H\n0.500000 0.500000 0.000000 O\n0.291233 0.291233 0.000000 O\n0.708767 0.708767 0.000000 O\n0.901313 0.401313 0.500000 O\n0.401313 0.901313 0.500000 O\n0.598687 0.098687 0.500000 O\n0.098687 0.598687 0.500000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"H",
"O"
],
"chemical_system": "H-O-Sr-Ta",
"density": 6.20707177143863,
"density_atomic": 0.07959831009033455,
"volume": 150.7569694178361,
"volume_molar": 7.565664086543536,
"formula_full": "Sr1 Ta2 H2 O7",
"formula_reduced": "SrTa2H2O7",
"formula_anonymous": "AB2C2D7",
"energy": -101.0471237,
"energy_per_atom": -8.420593641666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.2381237,
"band_gap": 2.2398,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.491000Z",
"spacegroup": 139
},
{
"id": "mp-990424",
"created_at": "2022-09-04T14:41:52.069575Z",
"structure_string": "C4\n1.0\n1.233876 -2.137136 0.000000\n1.233876 2.137136 0.000000\n0.000000 0.000000 25.829221\nC\n4\ndirect\n0.000000 0.000000 0.571190 C\n0.000000 0.000000 0.428810 C\n0.333333 0.666667 0.428819 C\n0.666667 0.333333 0.571181 C\n",
"nsites": 4,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 0.585642286271436,
"density_atomic": 0.029363986146965598,
"volume": 136.22128753160953,
"volume_molar": 20.50859420059464,
"formula_full": "C4",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -36.87557166,
"energy_per_atom": -9.218892915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.87557166,
"band_gap": 0.0123999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.786000Z",
"spacegroup": 164
},
{
"id": "mp-9903",
"created_at": "2022-09-04T14:41:07.623523Z",
"structure_string": "U3 Si4 Ni4\n1.0\n-1.922521 1.968799 11.754919\n1.922521 -1.968799 11.754919\n1.922521 1.968799 -11.754919\nU Si Ni\n3 4 4\ndirect\n0.000000 0.000000 0.000000 U\n0.353692 0.853692 0.500000 U\n0.646308 0.146308 0.500000 U\n0.450092 0.450092 0.000000 Si\n0.549908 0.549908 0.000000 Si\n0.196596 0.696596 0.500000 Si\n0.803404 0.303404 0.500000 Si\n0.749752 0.749752 0.000000 Ni\n0.901253 0.401253 0.500000 Ni\n0.098747 0.598747 0.500000 Ni\n0.250248 0.250248 0.000000 Ni\n",
"nsites": 11,
"nelements": 3,
"elements": [
"U",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-U",
"density": 9.901367671817054,
"density_atomic": 0.06180741503128995,
"volume": 177.97217363695376,
"volume_molar": 9.743395281862696,
"formula_full": "U3 Si4 Ni4",
"formula_reduced": "U3(SiNi)4",
"formula_anonymous": "A3B4C4",
"energy": -83.95986318,
"energy_per_atom": -7.632714834545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.24386318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4276356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.319000Z",
"spacegroup": 71
},
{
"id": "mp-990265",
"created_at": "2022-09-04T14:39:57.808994Z",
"structure_string": "Cu1 Sn1 F6\n1.0\n-5.177910 0.000000 0.000000\n2.451175 4.667403 0.000000\n-0.021262 -2.840846 -4.701958\nCu Sn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Sn\n0.244531 0.368343 0.753461 F\n0.755469 0.631657 0.246539 F\n0.393803 0.001223 0.265679 F\n0.606197 0.998777 0.734321 F\n0.870686 0.610072 0.752524 F\n0.129314 0.389928 0.247476 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"Sn",
"F"
],
"chemical_system": "Cu-F-Sn",
"density": 4.329060578381936,
"density_atomic": 0.07040142389837153,
"volume": 113.63406529317442,
"volume_molar": 8.554004204081588,
"formula_full": "Cu1 Sn1 F6",
"formula_reduced": "CuSnF6",
"formula_anonymous": "ABC6",
"energy": -19.90541682,
"energy_per_atom": -2.4881771025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.13341682,
"band_gap": 0.2782000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.537000Z",
"spacegroup": 2
},
{
"id": "mp-990257",
"created_at": "2022-09-04T14:48:28.262585Z",
"structure_string": "Ag1 Sn1 F6\n1.0\n-5.329677 0.000000 0.000000\n2.612147 4.802884 0.000000\n-0.053665 -2.828706 -5.002421\nAg Sn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Sn\n0.422320 0.006089 0.280186 F\n0.577680 0.993911 0.719814 F\n0.254884 0.376733 0.739618 F\n0.745116 0.623267 0.260382 F\n0.870510 0.651437 0.738475 F\n0.129490 0.348563 0.261525 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ag",
"Sn",
"F"
],
"chemical_system": "Ag-F-Sn",
"density": 4.416421340340002,
"density_atomic": 0.06247507134077485,
"volume": 128.05107426550046,
"volume_molar": 9.639269921200718,
"formula_full": "Ag1 Sn1 F6",
"formula_reduced": "AgSnF6",
"formula_anonymous": "ABC6",
"energy": -8.813172170000001,
"energy_per_atom": -1.1016465212500002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.04117217,
"band_gap": 0.2576,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.255000Z",
"spacegroup": 2
},
{
"id": "mp-990248",
"created_at": "2022-09-04T14:43:10.789575Z",
"structure_string": "Ti1 Ag1 F6\n1.0\n-5.262920 0.000000 0.000000\n2.620664 4.787547 0.000000\n-0.040191 -2.842972 -4.843993\nTi Ag F\n1 1 6\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ag\n0.423069 0.003899 0.290931 F\n0.576931 0.996101 0.709069 F\n0.256932 0.413443 0.727376 F\n0.743068 0.586557 0.272624 F\n0.849272 0.641508 0.741204 F\n0.150728 0.358492 0.258796 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Ag",
"F"
],
"chemical_system": "Ag-F-Ti",
"density": 3.6696781019523264,
"density_atomic": 0.06554607054985631,
"volume": 122.05155752113257,
"volume_molar": 9.187645742118713,
"formula_full": "Ti1 Ag1 F6",
"formula_reduced": "TiAgF6",
"formula_anonymous": "ABC6",
"energy": -7.80386425,
"energy_per_atom": -0.97548303125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.03186425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8639293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.119000Z",
"spacegroup": 2
}
]
}