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&page=10193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10191",
"results": [
{
"id": "mp-1204493",
"created_at": "2022-09-04T14:46:04.399967Z",
"structure_string": "Na2 Sr6 Gd2 P6 O24 F2\n1.0\n4.843717 -8.389564 0.000000\n4.843717 8.389564 0.000000\n0.000000 0.000000 7.206726\nNa Sr Gd P O F\n2 6 2 6 24 2\ndirect\n0.666667 0.333333 0.984628 Na\n0.333333 0.666667 0.015372 Na\n0.980875 0.240425 0.761881 Sr\n0.259550 0.019125 0.761881 Sr\n0.759575 0.740450 0.761881 Sr\n0.019125 0.759575 0.238119 Sr\n0.740450 0.980875 0.238119 Sr\n0.240425 0.259550 0.238119 Sr\n0.666667 0.333333 0.482600 Gd\n0.333333 0.666667 0.517400 Gd\n0.966855 0.374323 0.261162 P\n0.407467 0.033145 0.261162 P\n0.625677 0.592533 0.261162 P\n0.033145 0.625677 0.738838 P\n0.592533 0.966855 0.738838 P\n0.374323 0.407467 0.738838 P\n0.147566 0.497794 0.280892 O\n0.350227 0.852434 0.280892 O\n0.502206 0.649773 0.280892 O\n0.852434 0.502206 0.719108 O\n0.649773 0.147566 0.719108 O\n0.497794 0.350227 0.719108 O\n0.869047 0.460074 0.232700 O\n0.591027 0.130953 0.232700 O\n0.539926 0.408973 0.232700 O\n0.130953 0.539926 0.767300 O\n0.408973 0.869047 0.767300 O\n0.460074 0.591027 0.767300 O\n0.944522 0.260174 0.099127 O\n0.315652 0.055478 0.099127 O\n0.739826 0.684348 0.099127 O\n0.055478 0.739826 0.900873 O\n0.684348 0.944522 0.900873 O\n0.260174 0.315652 0.900873 O\n0.894880 0.271050 0.439867 O\n0.376169 0.105120 0.439867 O\n0.728950 0.623831 0.439867 O\n0.105120 0.728950 0.560133 O\n0.623831 0.894880 0.560133 O\n0.271050 0.376169 0.560133 O\n0.000000 0.000000 0.737390 F\n0.000000 0.000000 0.262610 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Na",
"Sr",
"Gd",
"P",
"O",
"F"
],
"chemical_system": "F-Gd-Na-O-P-Sr",
"density": 4.235655821134723,
"density_atomic": 0.0717072606220123,
"volume": 585.714746814733,
"volume_molar": 8.3982301203002,
"formula_full": "Na2 Sr6 Gd2 P6 O24 F2",
"formula_reduced": "NaSr3GdP3O12F",
"formula_anonymous": "ABCD3E3F12",
"energy": -337.06642673,
"energy_per_atom": -8.025391112619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.65442673,
"band_gap": 3.3081,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0011752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.431000Z",
"spacegroup": 147
},
{
"id": "mp-698666",
"created_at": "2022-09-04T14:43:20.329139Z",
"structure_string": "Li16 Mo8 O24\n1.0\n4.985152 -0.039076 3.451568\n-0.790188 5.781098 17.196723\n0.009907 -0.128719 16.094558\nLi Mo O\n16 8 24\ndirect\n0.978342 0.001669 0.009432 Li\n0.507678 0.010316 0.996843 Li\n0.505271 0.181017 0.981052 Li\n0.978833 0.485874 0.017587 Li\n0.500486 0.331836 0.999289 Li\n0.019999 0.185719 0.975491 Li\n0.500997 0.505029 0.993406 Li\n0.991814 0.332303 0.502756 Li\n0.007847 0.332694 0.993071 Li\n0.493018 0.167849 0.501644 Li\n0.490069 0.649757 0.012521 Li\n0.014281 0.666612 0.494162 Li\n0.010677 0.653777 0.010780 Li\n0.497437 0.491434 0.518607 Li\n0.992953 0.830792 0.005913 Li\n0.988069 0.001525 0.498596 Li\n0.486392 0.010542 0.497107 Mo\n0.998636 0.495172 0.501605 Mo\n0.497719 0.333592 0.500003 Mo\n0.497498 0.826722 0.007756 Mo\n0.019690 0.170907 0.491283 Mo\n0.004964 0.831350 0.499447 Mo\n0.490227 0.664492 0.506430 Mo\n0.495437 0.832230 0.500336 Mo\n0.231853 0.070792 0.265841 O\n0.241266 0.244840 0.257755 O\n0.240640 0.395975 0.270637 O\n0.738043 0.079656 0.262149 O\n0.713605 0.227224 0.276199 O\n0.252882 0.580863 0.246665 O\n0.271749 0.080000 0.753245 O\n0.260949 0.264617 0.728126 O\n0.261715 0.746786 0.244630 O\n0.748099 0.400674 0.272070 O\n0.753517 0.083203 0.747150 O\n0.736800 0.582921 0.247546 O\n0.249707 0.914463 0.256691 O\n0.262630 0.436003 0.730725 O\n0.770957 0.263002 0.734400 O\n0.232914 0.571244 0.768560 O\n0.762769 0.738459 0.266234 O\n0.748482 0.436887 0.724360 O\n0.738242 0.912864 0.255380 O\n0.266048 0.776937 0.724074 O\n0.755331 0.595604 0.739623 O\n0.250786 0.913158 0.751540 O\n0.739645 0.767990 0.726324 O\n0.750984 0.921107 0.754493 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 4.418179089352715,
"density_atomic": 0.10115395768665396,
"volume": 474.52419161581673,
"volume_molar": 5.953440574865959,
"formula_full": "Li16 Mo8 O24",
"formula_reduced": "Li2MoO3",
"formula_anonymous": "AB2C3",
"energy": -337.08296593,
"energy_per_atom": -7.022561790208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.97896593,
"band_gap": 0.5515999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9978374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.962000Z",
"spacegroup": 1
},
{
"id": "mp-568817",
"created_at": "2022-09-04T14:41:36.017200Z",
"structure_string": "H36 C16 Se8 N4\n1.0\n7.345527 0.000000 0.000000\n0.000000 9.460046 0.000000\n0.000000 0.638237 11.665992\nH C Se N\n36 16 8 4\ndirect\n0.499032 0.359936 0.343705 H\n0.321904 0.988608 0.832195 H\n0.000968 0.359936 0.843705 H\n0.499552 0.722420 0.280203 H\n0.375181 0.338064 0.592933 H\n0.046341 0.156737 0.108447 H\n0.624819 0.661936 0.407067 H\n0.256558 0.396674 0.347914 H\n0.756558 0.603326 0.152086 H\n0.500448 0.277580 0.719797 H\n0.999552 0.277580 0.219797 H\n0.353635 0.066542 0.416170 H\n0.178096 0.988608 0.332195 H\n0.124819 0.338064 0.092933 H\n0.500968 0.640064 0.656295 H\n0.132294 0.151780 0.402816 H\n0.953659 0.843263 0.891553 H\n0.889035 0.548466 0.277705 H\n0.821904 0.011392 0.667805 H\n0.999032 0.640064 0.156295 H\n0.678096 0.011392 0.167805 H\n0.875181 0.661936 0.907067 H\n0.743442 0.603326 0.652086 H\n0.646365 0.933458 0.583830 H\n0.110965 0.451534 0.722295 H\n0.367706 0.151780 0.902816 H\n0.853635 0.933458 0.083830 H\n0.546341 0.843263 0.391553 H\n0.453659 0.156737 0.608447 H\n0.632294 0.848220 0.097184 H\n0.867706 0.848220 0.597184 H\n0.146365 0.066542 0.916170 H\n0.000448 0.722420 0.780203 H\n0.610965 0.548466 0.777705 H\n0.243442 0.396674 0.847914 H\n0.389035 0.451534 0.222295 H\n0.234609 0.087323 0.361493 C\n0.905200 0.751909 0.846938 C\n0.265391 0.087323 0.861493 C\n0.765391 0.912677 0.638507 C\n0.235192 0.801470 0.579922 C\n0.373138 0.372234 0.293821 C\n0.094800 0.248091 0.153062 C\n0.735192 0.198530 0.920078 C\n0.734609 0.912677 0.138507 C\n0.764808 0.198530 0.420078 C\n0.626862 0.627766 0.706179 C\n0.594800 0.751909 0.346938 C\n0.873138 0.627766 0.206179 C\n0.264808 0.801470 0.079922 C\n0.405200 0.248091 0.653062 C\n0.126862 0.372234 0.793821 C\n0.673412 0.807965 0.775091 Se\n0.173412 0.192035 0.724909 Se\n0.326588 0.192035 0.224909 Se\n0.640827 0.350937 0.985686 Se\n0.826588 0.807965 0.275091 Se\n0.859173 0.350937 0.485686 Se\n0.140827 0.649063 0.514314 Se\n0.359173 0.649063 0.014314 Se\n0.701164 0.099523 0.376338 N\n0.298836 0.900477 0.623662 N\n0.201164 0.900477 0.123662 N\n0.798836 0.099523 0.876338 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-N-Se",
"density": 1.876654662874212,
"density_atomic": 0.07894817445155243,
"volume": 810.6583900717607,
"volume_molar": 7.627967083261139,
"formula_full": "H36 C16 Se8 N4",
"formula_reduced": "H9C4Se2N",
"formula_anonymous": "AB2C4D9",
"energy": -337.08900015,
"energy_per_atom": -5.26701562734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.86900015,
"band_gap": 3.4565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.789000Z",
"spacegroup": 14
},
{
"id": "mp-1379379",
"created_at": "2022-09-04T14:39:32.668922Z",
"structure_string": "Ti12 Zn6 O24\n1.0\n2.984987 5.351008 0.000000\n-2.984987 5.351008 0.000000\n0.000000 0.131329 14.854135\nTi Zn O\n12 6 24\ndirect\n0.810488 0.344528 0.836998 Ti\n0.502355 0.502355 0.620368 Ti\n0.494970 0.494970 0.008168 Ti\n0.344528 0.810488 0.836998 Ti\n0.514599 0.987056 0.500040 Ti\n0.168170 0.168170 0.288548 Ti\n0.987056 0.514599 0.500040 Ti\n0.192810 0.648324 0.159634 Ti\n0.830898 0.830898 0.715604 Ti\n0.648324 0.192810 0.159634 Ti\n0.496208 0.496208 0.376608 Ti\n0.159946 0.159946 0.035827 Ti\n0.831426 0.831426 0.960885 Zn\n0.166863 0.166863 0.668288 Zn\n0.330644 0.330644 0.836721 Zn\n0.839675 0.839675 0.329051 Zn\n0.001958 0.001958 0.499444 Zn\n0.675918 0.675918 0.165847 Zn\n0.659461 0.192075 0.915859 O\n0.505408 0.505408 0.748760 O\n0.192075 0.659461 0.915859 O\n0.656347 0.656347 0.917596 O\n0.330121 0.848819 0.579659 O\n0.000944 0.000944 0.755338 O\n0.172676 0.172676 0.416462 O\n0.485897 0.998579 0.754971 O\n0.848819 0.330121 0.579659 O\n0.160630 0.160630 0.909503 O\n0.332156 0.332156 0.578467 O\n0.998579 0.485897 0.754971 O\n0.006725 0.509052 0.247539 O\n0.663486 0.663486 0.419280 O\n0.152693 0.669049 0.419780 O\n0.509052 0.006725 0.247539 O\n0.842482 0.842482 0.094750 O\n0.828994 0.828994 0.586795 O\n0.002506 0.002506 0.245055 O\n0.669049 0.152693 0.419780 O\n0.324583 0.324583 0.078346 O\n0.824123 0.338697 0.084061 O\n0.499982 0.499982 0.247359 O\n0.338697 0.824123 0.084061 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.727143218866486,
"density_atomic": 0.08851031447269778,
"volume": 474.5209668524619,
"volume_molar": 6.803885847516238,
"formula_full": "Ti12 Zn6 O24",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -337.09849765,
"energy_per_atom": -8.026154705952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.61049765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8380881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.827000Z",
"spacegroup": 8
},
{
"id": "mp-1044107",
"created_at": "2022-09-04T14:40:54.690562Z",
"structure_string": "La4 Ta4 Zn4 Fe4 O24\n1.0\n-0.000158 0.045514 7.932559\n5.981161 5.459919 0.030176\n-5.973069 5.451191 0.030869\nLa Ta Zn Fe O\n4 4 4 4 24\ndirect\n0.252594 0.522687 0.453600 La\n0.252791 0.022634 0.953633 La\n0.752702 0.453341 0.022308 La\n0.753336 0.953469 0.522534 La\n0.496535 0.267423 0.730817 Ta\n0.496651 0.767232 0.230838 Ta\n0.996721 0.731075 0.767753 Ta\n0.996702 0.231311 0.267329 Ta\n0.247949 0.434029 0.047321 Zn\n0.248235 0.933801 0.547556 Zn\n0.748019 0.547436 0.433734 Zn\n0.748145 0.047475 0.933551 Zn\n0.005556 0.254903 0.732498 Fe\n0.505578 0.231932 0.254816 Fe\n0.005418 0.755135 0.233568 Fe\n0.505691 0.733010 0.754716 Fe\n0.761437 0.333769 0.298733 O\n0.761522 0.833811 0.798716 O\n0.261393 0.298485 0.833931 O\n0.261573 0.798832 0.333820 O\n0.939624 0.191350 0.015522 O\n0.939618 0.691239 0.515551 O\n0.439182 0.516144 0.191392 O\n0.439363 0.016077 0.691390 O\n0.553515 0.199563 0.991877 O\n0.553307 0.699398 0.492152 O\n0.053000 0.491744 0.199398 O\n0.053270 0.991366 0.699573 O\n0.736873 0.699390 0.208403 O\n0.736912 0.199440 0.708337 O\n0.236982 0.208770 0.199682 O\n0.236911 0.708350 0.699661 O\n0.552586 0.491391 0.808566 O\n0.553086 0.991284 0.308663 O\n0.052485 0.808886 0.992035 O\n0.052607 0.308875 0.491874 O\n0.952998 0.509310 0.808319 O\n0.953679 0.009437 0.308296 O\n0.453087 0.808121 0.008730 O\n0.452371 0.308077 0.508807 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Ta",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Ta-Zn",
"density": 6.896164200893676,
"density_atomic": 0.07732150731810457,
"volume": 517.3204893101474,
"volume_molar": 7.788442011644458,
"formula_full": "La4 Ta4 Zn4 Fe4 O24",
"formula_reduced": "LaTaZnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -337.11560196,
"energy_per_atom": -8.427890049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.60360196,
"band_gap": 2.6454000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.992000Z",
"spacegroup": 7
},
{
"id": "mp-760330",
"created_at": "2022-09-04T14:41:59.821465Z",
"structure_string": "Li8 V8 F40\n1.0\n5.777661 0.000000 0.000000\n0.000000 7.711365 0.000000\n0.000000 0.000000 17.285567\nLi V F\n8 8 40\ndirect\n0.734895 0.381409 0.354076 Li\n0.734895 0.881409 0.145924 Li\n0.540710 0.264742 0.969376 Li\n0.540710 0.764742 0.530624 Li\n0.234895 0.618591 0.645924 Li\n0.234895 0.118591 0.854076 Li\n0.040710 0.235258 0.469376 Li\n0.040710 0.735258 0.030624 Li\n0.744162 0.438685 0.144081 V\n0.747509 0.390848 0.625579 V\n0.744162 0.938685 0.355919 V\n0.747509 0.890848 0.874421 V\n0.247509 0.109152 0.125579 V\n0.244162 0.061315 0.644081 V\n0.247509 0.609152 0.374421 V\n0.244162 0.561315 0.855919 V\n0.998258 0.736050 0.836373 F\n0.998258 0.236050 0.663627 F\n0.982497 0.535982 0.587961 F\n0.982497 0.035982 0.912039 F\n0.968226 0.107075 0.378323 F\n0.968226 0.607075 0.121677 F\n0.762765 0.263479 0.534722 F\n0.748495 0.990464 0.782957 F\n0.746459 0.359527 0.043406 F\n0.753838 0.464330 0.249370 F\n0.746459 0.859527 0.456594 F\n0.753838 0.964330 0.250630 F\n0.748495 0.490464 0.717043 F\n0.762765 0.763479 0.965278 F\n0.531542 0.109947 0.368607 F\n0.531542 0.609947 0.131393 F\n0.514790 0.545892 0.587663 F\n0.514790 0.045892 0.912337 F\n0.494308 0.737828 0.839800 F\n0.494308 0.237828 0.660200 F\n0.498258 0.263950 0.163627 F\n0.498258 0.763950 0.336373 F\n0.482497 0.464018 0.412039 F\n0.482497 0.964018 0.087961 F\n0.468226 0.892925 0.621677 F\n0.468226 0.392925 0.878323 F\n0.246459 0.140473 0.543406 F\n0.262765 0.236521 0.034722 F\n0.253838 0.035670 0.749370 F\n0.248495 0.509536 0.282957 F\n0.262765 0.736521 0.465278 F\n0.253838 0.535670 0.750630 F\n0.248495 0.009536 0.217043 F\n0.246459 0.640473 0.956594 F\n0.031542 0.890053 0.631393 F\n0.031542 0.390053 0.868607 F\n0.014790 0.454108 0.412337 F\n0.014790 0.954108 0.087663 F\n0.994308 0.262172 0.160200 F\n0.994308 0.762172 0.339800 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.636982413485165,
"density_atomic": 0.07271450983235198,
"volume": 770.1351508675729,
"volume_molar": 8.281896933479214,
"formula_full": "Li8 V8 F40",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -337.11565943,
"energy_per_atom": -6.019922489821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.03565943,
"band_gap": 1.5804,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0637021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.652000Z",
"spacegroup": 33
},
{
"id": "mp-1044344",
"created_at": "2022-09-04T14:45:10.077518Z",
"structure_string": "Zn4 Cr12 O28\n1.0\n5.388059 0.000000 0.000000\n0.000000 9.958656 0.000000\n0.000000 0.000000 10.337853\nZn Cr O\n4 12 28\ndirect\n0.363511 0.045354 0.250000 Zn\n0.863511 0.454646 0.750000 Zn\n0.636489 0.954646 0.750000 Zn\n0.136489 0.545354 0.250000 Zn\n0.707654 0.691002 0.976549 Cr\n0.207654 0.808998 0.023451 Cr\n0.292346 0.308998 0.476549 Cr\n0.792346 0.191002 0.523451 Cr\n0.702861 0.773021 0.250000 Cr\n0.202861 0.726979 0.750000 Cr\n0.297139 0.226979 0.750000 Cr\n0.797139 0.273021 0.250000 Cr\n0.207654 0.808998 0.476549 Cr\n0.707654 0.691002 0.523451 Cr\n0.792346 0.191002 0.976549 Cr\n0.292346 0.308998 0.023451 Cr\n0.051477 0.286536 0.881171 O\n0.551477 0.213464 0.118829 O\n0.948523 0.713464 0.381171 O\n0.448523 0.786536 0.618829 O\n0.948523 0.713464 0.118829 O\n0.448523 0.786536 0.881171 O\n0.051477 0.286536 0.618829 O\n0.551477 0.213464 0.381171 O\n0.529658 0.281916 0.883149 O\n0.029658 0.218084 0.116851 O\n0.470342 0.718084 0.383149 O\n0.970342 0.781916 0.616851 O\n0.470342 0.718084 0.116851 O\n0.970342 0.781916 0.883149 O\n0.529658 0.281916 0.616851 O\n0.029658 0.218084 0.383149 O\n0.815239 0.446802 0.250000 O\n0.315239 0.053198 0.750000 O\n0.184761 0.553198 0.750000 O\n0.684761 0.946802 0.250000 O\n0.775217 0.034646 0.588609 O\n0.275217 0.465354 0.411391 O\n0.224783 0.965354 0.088609 O\n0.724783 0.534646 0.911391 O\n0.224783 0.965354 0.411391 O\n0.724783 0.534646 0.588609 O\n0.775217 0.034646 0.911391 O\n0.275217 0.465354 0.088609 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 3.9921078920922084,
"density_atomic": 0.07932119539952585,
"volume": 554.7067184045869,
"volume_molar": 7.592095315341148,
"formula_full": "Zn4 Cr12 O28",
"formula_reduced": "ZnCr3O7",
"formula_anonymous": "AB3C7",
"energy": -337.12634068,
"energy_per_atom": -7.661962288181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.90234068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.000908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.419000Z",
"spacegroup": 62
},
{
"id": "mp-1245695",
"created_at": "2022-09-04T14:39:10.188159Z",
"structure_string": "Sr28 Re4 N24\n1.0\n12.199250 0.000000 0.000000\n0.000000 6.809267 0.000000\n0.000000 0.000000 13.949511\nSr Re N\n28 4 24\ndirect\n0.032150 0.730321 0.983094 Sr\n0.467850 0.769679 0.483094 Sr\n0.532150 0.769679 0.016906 Sr\n0.967850 0.730321 0.516906 Sr\n0.967850 0.269679 0.016906 Sr\n0.532150 0.230321 0.516906 Sr\n0.467850 0.230321 0.983094 Sr\n0.032150 0.269679 0.483094 Sr\n0.225497 0.854485 0.623398 Sr\n0.274503 0.645515 0.123398 Sr\n0.725497 0.645515 0.376602 Sr\n0.774503 0.854485 0.876602 Sr\n0.774503 0.145515 0.376602 Sr\n0.725497 0.354485 0.876602 Sr\n0.274503 0.354485 0.623398 Sr\n0.225497 0.145515 0.123398 Sr\n0.281849 0.623549 0.876143 Sr\n0.218151 0.876451 0.376143 Sr\n0.781849 0.876451 0.123857 Sr\n0.718151 0.623549 0.623857 Sr\n0.718151 0.376451 0.123857 Sr\n0.781849 0.123549 0.623857 Sr\n0.218151 0.123549 0.876143 Sr\n0.281849 0.376451 0.376143 Sr\n0.000000 0.442502 0.750000 Sr\n0.500000 0.057498 0.250000 Sr\n0.000000 0.557498 0.250000 Sr\n0.500000 0.942502 0.750000 Sr\n0.000000 0.945127 0.750000 Re\n0.500000 0.554873 0.250000 Re\n0.000000 0.054873 0.250000 Re\n0.500000 0.445127 0.750000 Re\n0.114855 0.787758 0.795545 N\n0.385145 0.712242 0.295545 N\n0.614855 0.712242 0.204455 N\n0.885145 0.787758 0.704455 N\n0.885145 0.212242 0.204455 N\n0.614855 0.287758 0.704455 N\n0.385145 0.287758 0.795545 N\n0.114855 0.212242 0.295545 N\n0.164624 0.582268 0.500559 N\n0.335376 0.917732 0.000559 N\n0.664624 0.917732 0.499441 N\n0.835376 0.582268 0.999441 N\n0.835376 0.417732 0.499441 N\n0.664624 0.082268 0.999441 N\n0.335376 0.082268 0.500559 N\n0.164624 0.417732 0.000559 N\n0.447044 0.602864 0.648657 N\n0.052956 0.897136 0.148657 N\n0.947044 0.897136 0.351343 N\n0.552956 0.602864 0.851343 N\n0.552956 0.397136 0.351343 N\n0.947044 0.102864 0.851343 N\n0.052956 0.102864 0.648657 N\n0.447044 0.397136 0.148657 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Re",
"N"
],
"chemical_system": "N-Re-Sr",
"density": 5.064843445130674,
"density_atomic": 0.04832763560888291,
"volume": 1158.7572885462425,
"volume_molar": 12.461070532681088,
"formula_full": "Sr28 Re4 N24",
"formula_reduced": "Sr7ReN6",
"formula_anonymous": "AB6C7",
"energy": -337.129561,
"energy_per_atom": -6.020170732142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.465561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4151588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.512000Z",
"spacegroup": 60
},
{
"id": "mp-541728",
"created_at": "2022-09-04T14:40:04.567723Z",
"structure_string": "Si8 Ag24 O28\n1.0\n9.851293 0.000000 0.000000\n0.000000 5.441731 0.000000\n0.000000 0.188834 16.240461\nSi Ag O\n8 24 28\ndirect\n0.452889 0.252199 0.937303 Si\n0.952889 0.747801 0.062697 Si\n0.738516 0.722367 0.196529 Si\n0.238516 0.277633 0.803471 Si\n0.437363 0.248019 0.460531 Si\n0.937363 0.751981 0.539469 Si\n0.746052 0.753181 0.692988 Si\n0.246052 0.246819 0.307012 Si\n0.706109 0.286326 0.813819 Ag\n0.206109 0.713674 0.186181 Ag\n0.697207 0.280805 0.332865 Ag\n0.197207 0.719195 0.667135 Ag\n0.963431 0.261438 0.708591 Ag\n0.463431 0.738562 0.291409 Ag\n0.983178 0.267846 0.197513 Ag\n0.483178 0.732154 0.802487 Ag\n0.188526 0.281275 0.076393 Ag\n0.688526 0.718725 0.923607 Ag\n0.256664 0.712520 0.979608 Ag\n0.756664 0.287480 0.020392 Ag\n0.720529 0.282908 0.546283 Ag\n0.220529 0.717092 0.453717 Ag\n0.502325 0.271927 0.672070 Ag\n0.002325 0.728073 0.327930 Ag\n0.483785 0.328928 0.175597 Ag\n0.983785 0.671072 0.824403 Ag\n0.667451 0.711265 0.427770 Ag\n0.167451 0.288735 0.572230 Ag\n0.485772 0.722353 0.571862 Ag\n0.985772 0.277647 0.428138 Ag\n0.499200 0.838052 0.080166 Ag\n0.999200 0.161948 0.919834 Ag\n0.392083 0.150778 0.025547 O\n0.892083 0.849222 0.974453 O\n0.453719 0.555388 0.931387 O\n0.953719 0.444612 0.068613 O\n0.609277 0.145028 0.926126 O\n0.109277 0.854972 0.073874 O\n0.858541 0.863606 0.139234 O\n0.358541 0.136394 0.860766 O\n0.647963 0.927109 0.244831 O\n0.147963 0.072891 0.755169 O\n0.819888 0.534716 0.259827 O\n0.319888 0.465284 0.740173 O\n0.644096 0.565857 0.129551 O\n0.144096 0.434143 0.870449 O\n0.380545 0.153392 0.550325 O\n0.880545 0.846608 0.449675 O\n0.589543 0.132922 0.442958 O\n0.089543 0.867078 0.557042 O\n0.442845 0.553005 0.451703 O\n0.942845 0.446995 0.548297 O\n0.332634 0.141604 0.388296 O\n0.832634 0.858396 0.611704 O\n0.810060 0.867903 0.777217 O\n0.310060 0.132097 0.222783 O\n0.587581 0.852671 0.682742 O\n0.087581 0.147329 0.317258 O\n0.753026 0.446909 0.690596 O\n0.253026 0.553091 0.309404 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.220687062223132,
"density_atomic": 0.06891640137598715,
"volume": 870.6200382207721,
"volume_molar": 8.73832736440345,
"formula_full": "Si8 Ag24 O28",
"formula_reduced": "Si2Ag6O7",
"formula_anonymous": "A2B6C7",
"energy": -337.13555675,
"energy_per_atom": -5.618925945833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.89955675,
"band_gap": 0.1265,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.753000Z",
"spacegroup": 4
},
{
"id": "mp-776255",
"created_at": "2022-09-04T14:45:29.937985Z",
"structure_string": "Li40 Sb8 S32\n1.0\n16.505305 0.000000 0.000000\n0.000000 16.505305 0.000000\n0.000000 0.000000 5.933886\nLi Sb S\n40 8 32\ndirect\n0.761307 0.238693 0.000000 Li\n0.738693 0.261307 0.500000 Li\n0.238693 0.238693 0.000000 Li\n0.261307 0.261307 0.500000 Li\n0.113194 0.361571 0.562699 Li\n0.886806 0.361571 0.562699 Li\n0.371926 0.371926 0.000000 Li\n0.628074 0.371926 0.000000 Li\n0.861571 0.386806 0.062699 Li\n0.138429 0.386806 0.062699 Li\n0.000000 0.500000 0.089762 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.589762 Li\n0.861571 0.613194 0.062699 Li\n0.138429 0.613194 0.062699 Li\n0.371926 0.628074 0.000000 Li\n0.628074 0.628074 0.000000 Li\n0.886806 0.638429 0.562699 Li\n0.113194 0.638429 0.562699 Li\n0.238693 0.761307 0.000000 Li\n0.261307 0.738693 0.500000 Li\n0.761307 0.761307 0.000000 Li\n0.738693 0.738693 0.500000 Li\n0.386806 0.861571 0.937301 Li\n0.613194 0.861571 0.937301 Li\n0.871926 0.871926 0.500000 Li\n0.128074 0.871926 0.500000 Li\n0.361571 0.886806 0.437301 Li\n0.638429 0.886806 0.437301 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.910238 Li\n0.500000 0.000000 0.410238 Li\n0.361571 0.113194 0.437301 Li\n0.638429 0.113194 0.437301 Li\n0.871926 0.128074 0.500000 Li\n0.128074 0.128074 0.500000 Li\n0.386806 0.138429 0.937301 Li\n0.613194 0.138429 0.937301 Li\n0.500000 0.268180 0.464350 Sb\n0.268180 0.500000 0.535650 Sb\n0.731820 0.500000 0.535650 Sb\n0.500000 0.731820 0.464350 Sb\n0.000000 0.768180 0.035650 Sb\n0.768180 0.000000 0.964350 Sb\n0.231820 0.000000 0.964350 Sb\n0.000000 0.231820 0.035650 Sb\n0.866262 0.258720 0.276920 S\n0.133738 0.258720 0.276920 S\n0.758720 0.366262 0.776920 S\n0.241280 0.366262 0.776920 S\n0.000000 0.380428 0.841890 S\n0.500000 0.379821 0.771478 S\n0.880428 0.500000 0.341890 S\n0.379821 0.500000 0.228522 S\n0.119572 0.500000 0.341890 S\n0.620179 0.500000 0.228522 S\n0.500000 0.620179 0.771478 S\n0.000000 0.619572 0.841890 S\n0.241280 0.633738 0.776920 S\n0.758720 0.633738 0.776920 S\n0.866262 0.741280 0.276920 S\n0.133738 0.741280 0.276920 S\n0.366262 0.758720 0.223080 S\n0.633738 0.758720 0.223080 S\n0.258720 0.866262 0.723080 S\n0.741280 0.866262 0.723080 S\n0.500000 0.880428 0.658110 S\n0.000000 0.879821 0.728522 S\n0.879821 0.000000 0.271478 S\n0.120179 0.000000 0.271478 S\n0.380428 0.000000 0.158110 S\n0.619572 0.000000 0.158110 S\n0.000000 0.120179 0.728522 S\n0.500000 0.119572 0.658110 S\n0.258720 0.133738 0.723080 S\n0.741280 0.133738 0.723080 S\n0.366262 0.241280 0.223080 S\n0.633738 0.241280 0.223080 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.33979807586849,
"density_atomic": 0.049488430477571746,
"volume": 1616.539446250092,
"volume_molar": 12.168785111763135,
"formula_full": "Li40 Sb8 S32",
"formula_reduced": "Li5SbS4",
"formula_anonymous": "AB4C5",
"energy": -337.13600538000003,
"energy_per_atom": -4.21420006725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.04000538,
"band_gap": 0.8237000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2009802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.435000Z",
"spacegroup": 137
},
{
"id": "mp-759519",
"created_at": "2022-09-04T14:41:49.271909Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n0.000000 7.555412 7.632653\n4.860585 0.000000 7.632653\n4.860585 7.555412 0.000000\nLi V C O\n8 4 8 24\ndirect\n0.446056 0.878202 0.372638 Li\n0.371798 0.803944 0.946896 Li\n0.877362 0.946896 0.803944 Li\n0.890622 0.831158 0.406277 Li\n0.843723 0.378057 0.359378 Li\n0.303104 0.372638 0.878202 Li\n0.871943 0.406277 0.831158 Li\n0.418842 0.359378 0.378057 Li\n0.874444 0.657907 0.093297 V\n0.156703 0.875648 0.375556 V\n0.374352 0.093297 0.657907 V\n0.592093 0.375556 0.875648 V\n0.601683 0.652322 0.560987 C\n0.154691 0.677011 0.105799 C\n0.597678 0.648317 0.064992 C\n0.185008 0.560987 0.652322 C\n0.062499 0.105799 0.677011 C\n0.572989 0.095309 0.187501 C\n0.144201 0.187501 0.095309 C\n0.689013 0.064992 0.648317 C\n0.299707 0.551162 0.967697 O\n0.665019 0.661746 0.383465 O\n0.763041 0.580028 0.020342 O\n0.475368 0.799435 0.676018 O\n0.990157 0.714670 0.181585 O\n0.588254 0.584981 0.960230 O\n0.229658 0.613411 0.486959 O\n0.049178 0.676018 0.799435 O\n0.450565 0.774632 0.200822 O\n0.181434 0.967697 0.551162 O\n0.168210 0.772691 0.172980 O\n0.698838 0.950293 0.068566 O\n0.886119 0.172980 0.772691 O\n0.477309 0.081790 0.363881 O\n0.866535 0.960230 0.584981 O\n0.282303 0.068566 0.950293 O\n0.068415 0.136412 0.259843 O\n0.535330 0.259843 0.136412 O\n0.636589 0.020342 0.580028 O\n0.077020 0.363881 0.081790 O\n0.573982 0.200822 0.774632 O\n0.113588 0.181585 0.714670 O\n0.669972 0.486959 0.613411 O\n0.289770 0.383465 0.661746 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.1900594032540956,
"density_atomic": 0.07848749497048066,
"volume": 560.5988573918496,
"volume_molar": 7.672739157065648,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -337.13962924000003,
"energy_per_atom": -7.662264300909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.85162924,
"band_gap": 2.5998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9960335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.754000Z",
"spacegroup": 43
},
{
"id": "mp-761195",
"created_at": "2022-09-04T14:45:21.585133Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n2.665995 -4.629698 0.057013\n7.783142 4.555497 0.000108\n-2.680153 -4.381187 10.121540\nLi Fe B O\n2 8 8 24\ndirect\n0.164882 0.166725 0.355077 Li\n0.595623 0.056705 0.095197 Li\n0.405319 0.266768 0.864215 Fe\n0.088953 0.228136 0.115962 Fe\n0.850125 0.141540 0.615952 Fe\n0.654366 0.361923 0.374499 Fe\n0.348261 0.648579 0.627171 Fe\n0.145705 0.834151 0.370182 Fe\n0.909635 0.770055 0.875181 Fe\n0.597958 0.727569 0.130990 Fe\n0.652256 0.023462 0.366863 B\n0.892881 0.102652 0.869324 B\n0.135283 0.506625 0.378041 B\n0.404337 0.610105 0.875588 B\n0.858358 0.481026 0.622511 B\n0.596900 0.391169 0.120870 B\n0.347909 0.982807 0.621232 B\n0.113383 0.892302 0.125304 B\n0.117047 0.150879 0.908186 O\n0.472192 0.126214 0.659748 O\n0.219844 0.034830 0.138900 O\n0.533750 0.156221 0.361788 O\n0.878303 0.038238 0.412204 O\n0.779110 0.189204 0.814081 O\n0.318987 0.464793 0.860442 O\n0.033582 0.353542 0.335465 O\n0.689158 0.291798 0.175618 O\n0.642716 0.486774 0.573327 O\n0.962406 0.338956 0.612412 O\n0.403816 0.333734 0.056164 O\n0.617309 0.663710 0.929886 O\n0.351843 0.515897 0.432125 O\n0.286978 0.712734 0.832663 O\n0.968208 0.627447 0.678777 O\n0.702527 0.531260 0.131102 O\n0.223922 0.778443 0.156236 O\n0.131136 0.983345 0.573538 O\n0.437833 0.848420 0.630648 O\n0.026437 0.632304 0.369452 O\n0.779481 0.977037 0.894867 O\n0.547305 0.876085 0.323043 O\n0.880823 0.861345 0.081238 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.178799625262162,
"density_atomic": 0.08634948329796403,
"volume": 486.3954988019052,
"volume_molar": 6.974147997179725,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.14195145,
"energy_per_atom": -8.027189320238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.60595145,
"band_gap": 1.5778,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.525000Z",
"spacegroup": 1
}
]
}