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=-spacegroup&page=11464",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11462",
"results": [
{
"id": "mp-755079",
"created_at": "2022-09-04T14:46:57.341013Z",
"structure_string": "V4 O3 F9\n1.0\n5.231408 0.000000 0.000000\n-0.030898 5.416494 0.000000\n-0.000151 -0.333139 7.567068\nV O F\n4 3 9\ndirect\n0.519125 0.522299 0.505281 V\n0.474313 0.533081 0.006093 V\n0.002238 0.996621 0.499686 V\n0.965092 0.025208 0.993409 V\n0.291267 0.779989 0.039499 O\n0.701287 0.777872 0.539451 O\n0.720286 0.210584 0.956894 O\n0.101172 0.995927 0.750818 F\n0.202870 0.694804 0.450344 F\n0.218956 0.280277 0.057353 F\n0.305604 0.213280 0.456824 F\n0.401195 0.486561 0.750368 F\n0.597903 0.493092 0.249176 F\n0.794759 0.703809 0.946202 F\n0.797564 0.292139 0.550810 F\n0.906371 0.994457 0.247791 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.273919846217144,
"density_atomic": 0.07462004169664375,
"volume": 214.41960680008097,
"volume_molar": 8.07040658658713,
"formula_full": "V4 O3 F9",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -115.47012636,
"energy_per_atom": -7.2168828975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.45112636,
"band_gap": 1.5203,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.063000Z",
"spacegroup": 1
},
{
"id": "mp-1236256",
"created_at": "2022-09-04T14:46:57.059394Z",
"structure_string": "Li1 La4 Ho4 O12\n1.0\n6.168533 -0.005656 -0.003400\n-0.009706 8.582782 -0.160914\n-0.004831 -0.109458 5.929832\nLi La Ho O\n1 4 4 12\ndirect\n0.385026 0.445425 0.353031 Li\n0.054884 0.256034 0.994223 La\n0.441052 0.769996 0.489398 La\n0.579276 0.206348 0.519348 La\n0.950064 0.754067 0.017355 La\n0.008319 0.998643 0.507297 Ho\n0.972658 0.505970 0.499384 Ho\n0.503775 0.004191 0.010580 Ho\n0.503292 0.505768 0.957940 Ho\n0.053348 0.749733 0.632888 O\n0.182436 0.557363 0.185251 O\n0.204488 0.926718 0.197776 O\n0.311682 0.433167 0.656809 O\n0.320942 0.049821 0.692693 O\n0.432582 0.264955 0.138555 O\n0.565408 0.751299 0.871342 O\n0.695833 0.940924 0.319471 O\n0.665900 0.566767 0.309698 O\n0.812627 0.067771 0.823729 O\n0.815628 0.434187 0.813421 O\n0.947032 0.248354 0.374393 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"La",
"Ho",
"O"
],
"chemical_system": "Ho-La-Li-O",
"density": 7.483110901019813,
"density_atomic": 0.06691414182893181,
"volume": 313.83500447016394,
"volume_molar": 8.99980272540265,
"formula_full": "Li1 La4 Ho4 O12",
"formula_reduced": "LiLa4Ho4O12",
"formula_anonymous": "AB4C4D12",
"energy": -175.62465632,
"energy_per_atom": -8.363078872380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.38065632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9098984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.023000Z",
"spacegroup": 1
},
{
"id": "mp-802479",
"created_at": "2022-09-04T14:46:55.503429Z",
"structure_string": "Li14 Mn2 O8 F4\n1.0\n5.428000 0.000000 0.000000\n-2.487755 -5.215282 0.000000\n0.494126 2.679187 -9.662131\nLi Mn O F\n14 2 8 4\ndirect\n0.053415 0.199008 0.765303 Li\n0.484910 0.123536 0.252024 Li\n0.531671 0.434368 0.611224 Li\n0.967878 0.565616 0.883636 Li\n0.053963 0.233515 0.556161 Li\n0.527737 0.249018 0.041752 Li\n0.958137 0.306617 0.335840 Li\n0.473826 0.814229 0.941495 Li\n0.957837 0.726766 0.469359 Li\n0.988875 0.395501 0.109921 Li\n0.492545 0.590235 0.382984 Li\n0.474603 0.843159 0.727292 Li\n0.004138 0.846090 0.252627 Li\n0.527673 0.689161 0.171893 Li\n0.003096 0.922978 0.039372 Mn\n0.503934 0.008119 0.493415 Mn\n0.249354 0.566525 0.598026 O\n0.293036 0.841382 0.198346 O\n0.160194 0.836909 0.963384 O\n0.670325 0.879157 0.434385 O\n0.696160 0.523332 0.108381 O\n0.340219 0.160960 0.539390 O\n0.827241 0.114471 0.060449 O\n0.776664 0.452291 0.389025 O\n0.835184 0.883031 0.710564 F\n0.290092 0.497854 0.891213 F\n0.684763 0.139031 0.786577 F\n0.172531 0.157141 0.285962 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.4954074551359895,
"density_atomic": 0.10236876748983861,
"volume": 273.5209252448932,
"volume_molar": 5.882791116536373,
"formula_full": "Li14 Mn2 O8 F4",
"formula_reduced": "Li7Mn(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -121.47797472,
"energy_per_atom": -4.338499097142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.79797472,
"band_gap": 0.3401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.624000Z",
"spacegroup": 1
},
{
"id": "mp-1333943",
"created_at": "2022-09-04T14:46:55.582387Z",
"structure_string": "Li4 Ti4 Mn2 Cr4 P12 O48\n1.0\n8.622354 0.000000 0.000000\n4.311209 7.491567 0.000000\n4.251484 2.512136 14.094894\nLi Ti Mn Cr P O\n4 4 2 4 12 48\ndirect\n0.991331 0.987681 0.001587 Li\n0.510482 0.761211 0.750795 Li\n0.256364 0.429214 0.929435 Li\n0.640536 0.522504 0.625547 Li\n0.141035 0.788223 0.071722 Ti\n0.356146 0.958915 0.680177 Ti\n0.647441 0.030197 0.321133 Ti\n0.848925 0.210048 0.927823 Ti\n0.013040 0.503453 0.493596 Mn\n0.494954 0.250130 0.251243 Mn\n0.357837 0.466363 0.179625 Cr\n0.140558 0.283321 0.570401 Cr\n0.859098 0.715748 0.428182 Cr\n0.643856 0.538585 0.822076 Cr\n0.750407 0.725079 0.229739 P\n0.044208 0.165556 0.374795 P\n0.453732 0.231249 0.021584 P\n0.537989 0.268830 0.479722 P\n0.960355 0.336327 0.125103 P\n0.750242 0.234564 0.725845 P\n0.249721 0.769589 0.271134 P\n0.041671 0.665486 0.875458 P\n0.458561 0.725590 0.522420 P\n0.539068 0.768621 0.980896 P\n0.958356 0.834301 0.625563 P\n0.249364 0.269246 0.769262 P\n0.307454 0.629980 0.254948 O\n0.509292 0.637874 0.061000 O\n0.913183 0.807864 0.133712 O\n0.119754 0.342458 0.152478 O\n0.803799 0.681484 0.310653 O\n0.584836 0.542687 0.221232 O\n0.055199 0.278886 0.455732 O\n0.235994 0.266505 0.292678 O\n0.380720 0.308820 0.495601 O\n0.445244 0.297414 0.118083 O\n0.727852 0.441036 0.479852 O\n0.000704 0.528525 0.098175 O\n0.008241 0.979816 0.403994 O\n0.303316 0.124446 0.749501 O\n0.266655 0.053332 0.031955 O\n0.564964 0.204883 0.382149 O\n0.624184 0.201142 0.995937 O\n0.495971 0.128673 0.561321 O\n0.764049 0.233079 0.205395 O\n0.916505 0.310739 0.630755 O\n0.122430 0.846725 0.653387 O\n0.807735 0.199119 0.810008 O\n0.951816 0.237660 0.037824 O\n0.586275 0.048318 0.720545 O\n0.414203 0.956965 0.279363 O\n0.062764 0.773531 0.958309 O\n0.190859 0.809759 0.190108 O\n0.879939 0.151928 0.344225 O\n0.085441 0.691372 0.368252 O\n0.233518 0.766726 0.792566 O\n0.508261 0.866177 0.437649 O\n0.374820 0.805170 0.002984 O\n0.436780 0.798438 0.616496 O\n0.731991 0.946775 0.966335 O\n0.691767 0.869175 0.250965 O\n0.991337 0.018807 0.597134 O\n0.010228 0.475781 0.903202 O\n0.265328 0.557929 0.527049 O\n0.537304 0.689135 0.887436 O\n0.614546 0.682566 0.510563 O\n0.761130 0.725034 0.704537 O\n0.934910 0.713441 0.545993 O\n0.418052 0.453001 0.776821 O\n0.197485 0.316148 0.688494 O\n0.878931 0.654446 0.849697 O\n0.093924 0.203573 0.868445 O\n0.478133 0.363886 0.943105 O\n0.693895 0.377241 0.739991 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0581358862752013,
"density_atomic": 0.08127769680484846,
"volume": 910.4588701335551,
"volume_molar": 7.409339827209228,
"formula_full": "Li4 Ti4 Mn2 Cr4 P12 O48",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -341.51448942,
"energy_per_atom": -4.615060667837838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.86248942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.546378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.702000Z",
"spacegroup": 1
},
{
"id": "mp-1174632",
"created_at": "2022-09-04T14:46:55.616198Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.115870 0.000000 0.000000\n2.366531 7.300416 0.000000\n1.647329 3.406567 6.744908\nLi Mn Co O\n8 2 4 14\ndirect\n0.497041 0.850853 0.227929 Li\n0.499227 0.427711 0.360950 Li\n0.497909 0.585705 0.630276 Li\n0.496061 0.145102 0.782515 Li\n0.500585 0.286795 0.069840 Li\n0.513356 0.988891 0.505061 Li\n0.498331 0.713604 0.925956 Li\n0.997810 0.715890 0.429291 Li\n0.000382 0.996568 0.002418 Mn\n0.998518 0.573527 0.143989 Mn\n0.004455 0.132409 0.288907 Co\n0.992712 0.292704 0.568723 Co\n0.002413 0.851312 0.706146 Co\n0.003488 0.430285 0.851065 Co\n0.230590 0.134757 0.034766 O\n0.219575 0.725211 0.164939 O\n0.244111 0.872687 0.465383 O\n0.225697 0.418647 0.620904 O\n0.228882 0.572696 0.903940 O\n0.221904 0.305749 0.308947 O\n0.217367 0.998854 0.762776 O\n0.767646 0.564247 0.379205 O\n0.770299 0.140709 0.536460 O\n0.772076 0.266333 0.831666 O\n0.777310 0.846257 0.978741 O\n0.774552 0.013511 0.233434 O\n0.766681 0.715057 0.687283 O\n0.781021 0.433932 0.098490 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1207402254672045,
"density_atomic": 0.11115138862393127,
"volume": 251.90868370286384,
"volume_molar": 5.417962685446301,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.12433146,
"energy_per_atom": -6.540154695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.61833146,
"band_gap": 0.9415,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9990559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.150000Z",
"spacegroup": 1
},
{
"id": "mp-744554",
"created_at": "2022-09-04T14:46:55.644614Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n7.199479 0.000000 0.000000\n0.433919 8.490863 0.000000\n0.383403 1.480565 8.482215\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.168692 0.677827 0.585388 K\n0.693017 0.283634 0.912641 K\n0.417138 0.651730 0.074904 K\n0.926028 0.348803 0.539689 K\n0.271292 0.161800 0.278508 Fe\n0.961515 0.750891 0.094344 Fe\n0.555789 0.841867 0.419209 P\n0.983042 0.947322 0.763059 P\n0.816680 0.110611 0.257129 P\n0.405226 0.001665 0.700541 P\n0.232296 0.347003 0.977325 H\n0.552526 0.573066 0.528512 H\n0.101623 0.651595 0.980568 H\n0.417078 0.168783 0.666887 H\n0.752695 0.543804 0.209709 H\n0.022233 0.539931 0.906544 H\n0.114966 0.429810 0.231664 O\n0.619109 0.578812 0.628952 O\n0.965438 0.950451 0.949333 O\n0.143207 0.073586 0.687143 O\n0.220802 0.391905 0.862231 O\n0.356154 0.856018 0.819321 O\n0.227006 0.376570 0.356456 O\n0.006007 0.101550 0.331657 O\n0.793020 0.080618 0.702203 O\n0.687202 0.743933 0.571768 O\n0.735731 0.929676 0.345193 O\n0.764507 0.609253 0.105154 O\n0.421815 0.958734 0.517194 O\n0.628604 0.975714 0.772180 O\n0.475548 0.694219 0.376410 O\n0.024249 0.447537 0.845124 O\n0.427397 0.960178 0.247030 F\n0.061895 0.749118 0.289177 F\n0.685891 0.219585 0.370766 F\n0.416783 0.272399 0.096085 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-O-P",
"density": 2.3378447557184656,
"density_atomic": 0.06942890590969246,
"volume": 518.5160205005377,
"volume_molar": 8.673823504914678,
"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -207.81319427,
"energy_per_atom": -5.772588729722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.46119427,
"band_gap": 2.3137,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.894000Z",
"spacegroup": 1
},
{
"id": "mp-1074542",
"created_at": "2022-09-04T14:46:55.790242Z",
"structure_string": "Mg16 Si12\n1.0\n7.235208 0.848840 3.734510\n-2.137020 10.226892 -4.350457\n-0.160188 -0.520654 7.058731\nMg Si\n16 12\ndirect\n0.025396 0.109163 0.739258 Mg\n0.327948 0.071768 0.902239 Mg\n0.216531 0.647564 0.770318 Mg\n0.495771 0.783877 0.105746 Mg\n0.962238 0.193248 0.327368 Mg\n0.631150 0.074864 0.062674 Mg\n0.008807 0.613324 0.217161 Mg\n0.713646 0.488421 0.930326 Mg\n0.087170 0.371771 0.726995 Mg\n0.562251 0.281190 0.570234 Mg\n0.191238 0.827057 0.582100 Mg\n0.719495 0.612884 0.638826 Mg\n0.479274 0.410713 0.337932 Mg\n0.228911 0.332296 0.038179 Mg\n0.694597 0.978689 0.474694 Mg\n0.128667 0.907945 0.228298 Mg\n0.843911 0.341566 0.143421 Si\n0.384015 0.515139 0.867379 Si\n0.934633 0.947516 0.996893 Si\n0.492609 0.846632 0.765275 Si\n0.286044 0.167371 0.353703 Si\n0.708544 0.231571 0.812118 Si\n0.609775 0.690901 0.381014 Si\n0.849656 0.745155 0.071081 Si\n0.315274 0.584088 0.294430 Si\n0.012590 0.472245 0.476802 Si\n0.390113 0.027120 0.455636 Si\n0.842909 0.861792 0.646721 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.276124198954243,
"density_atomic": 0.05287184964806525,
"volume": 529.5823805366833,
"volume_molar": 11.390070141456398,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -88.56539368,
"energy_per_atom": -3.163049774285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.41739368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.149000Z",
"spacegroup": 1
},
{
"id": "mp-764087",
"created_at": "2022-09-04T14:46:55.718007Z",
"structure_string": "V6 O9 F9\n1.0\n5.216271 0.000000 0.000000\n2.608091 4.541404 0.000000\n0.069530 0.014346 13.246507\nV O F\n6 9 9\ndirect\n0.955338 0.023927 0.508582 V\n0.985401 0.994881 0.006238 V\n0.362464 0.286549 0.174865 V\n0.683577 0.608813 0.333968 V\n0.271324 0.378525 0.667125 V\n0.656022 0.705841 0.847101 V\n0.582399 0.425224 0.253350 O\n0.672260 0.239275 0.583473 O\n0.905990 0.756415 0.912097 O\n0.687149 0.086699 0.081943 O\n0.000301 0.425318 0.746942 O\n0.907365 0.339933 0.414547 O\n0.430186 0.998571 0.246959 O\n0.093311 0.658550 0.584435 O\n0.345235 0.904388 0.915363 O\n0.997295 0.587505 0.248348 F\n0.747880 0.914317 0.411553 F\n0.421191 0.575856 0.748073 F\n0.267325 0.661625 0.083183 F\n0.581498 0.996194 0.746856 F\n0.756581 0.333784 0.910645 F\n0.261289 0.080513 0.582574 F\n0.092280 0.259951 0.078219 F\n0.336340 0.757341 0.413564 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.284200515180156,
"density_atomic": 0.07648206127148194,
"volume": 313.7990739398252,
"volume_molar": 7.873925806763646,
"formula_full": "V6 O9 F9",
"formula_reduced": "V2(OF)3",
"formula_anonymous": "A2B3C3",
"energy": -179.87785492999998,
"energy_per_atom": -7.494910622083332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.33685493,
"band_gap": 1.4803000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0008212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.558000Z",
"spacegroup": 1
},
{
"id": "mp-1233448",
"created_at": "2022-09-04T14:46:55.740827Z",
"structure_string": "Rb2 Nd2 Mg1 W4 O16\n1.0\n6.726519 0.144216 3.528108\n-1.619467 7.205387 3.597963\n0.055203 0.152472 7.570977\nRb Nd Mg W O\n2 2 1 4 16\ndirect\n0.768686 0.135572 0.782538 Rb\n0.261840 0.875830 0.178198 Rb\n0.246737 0.800205 0.730480 Nd\n0.750731 0.201048 0.257793 Nd\n0.007739 0.519334 0.609539 Mg\n0.679928 0.688450 0.810240 W\n0.706291 0.672589 0.304746 W\n0.301898 0.318378 0.194922 W\n0.308208 0.318588 0.692261 W\n0.617813 0.387837 0.445162 O\n0.260014 0.069293 0.777008 O\n0.020252 0.330370 0.879194 O\n0.367301 0.097716 0.360566 O\n0.771943 0.605693 0.559091 O\n0.372589 0.268370 0.942517 O\n0.627363 0.914894 0.643921 O\n0.391547 0.607410 0.550413 O\n0.029409 0.237462 0.311541 O\n0.722876 0.918613 0.242038 O\n0.357619 0.588624 0.978349 O\n0.971437 0.678605 0.112347 O\n0.219902 0.395227 0.441481 O\n0.632903 0.731862 0.071816 O\n0.980912 0.731171 0.681694 O\n0.624064 0.415192 0.031432 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Nd-O-Rb-W",
"density": 6.751876848345991,
"density_atomic": 0.06891302609863266,
"volume": 362.77611672745917,
"volume_molar": 8.738755357195798,
"formula_full": "Rb2 Nd2 Mg1 W4 O16",
"formula_reduced": "Rb2Nd2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.84459845,
"energy_per_atom": -8.353783938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.10059845,
"band_gap": 2.0532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.329000Z",
"spacegroup": 1
},
{
"id": "mp-777649",
"created_at": "2022-09-04T14:46:55.806248Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.254754 0.000000 0.000000\n-0.106563 8.292957 0.000000\n-0.138627 -2.791402 11.799806\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.349303 0.718428 0.022788 Li\n0.151174 0.782460 0.227648 Li\n0.848998 0.218347 0.272962 Li\n0.348573 0.717375 0.522884 Li\n0.649877 0.281420 0.477045 Li\n0.152514 0.779902 0.726548 Li\n0.849711 0.218904 0.772182 Li\n0.650534 0.281928 0.976959 Li\n0.167854 0.419762 0.092618 Mn\n0.332282 0.080465 0.157381 Mn\n0.667590 0.919650 0.343009 Mn\n0.833768 0.580336 0.406606 Mn\n0.331380 0.083055 0.655914 Mn\n0.667794 0.921034 0.842711 Mn\n0.832155 0.580187 0.907106 Mn\n0.163717 0.421527 0.592358 Fe\n0.830724 0.904069 0.083197 B\n0.669335 0.595996 0.166828 B\n0.330635 0.404306 0.333787 B\n0.168593 0.098170 0.417261 B\n0.830531 0.903701 0.583640 B\n0.671320 0.592157 0.667034 B\n0.329956 0.405043 0.832505 B\n0.169524 0.095638 0.916814 B\n0.089758 0.877474 0.087708 O\n0.318620 0.188053 0.007006 O\n0.786795 0.483273 0.080079 O\n0.410392 0.622901 0.162727 O\n0.818472 0.688402 0.257063 O\n0.287426 0.984753 0.331148 O\n0.712959 0.016663 0.170019 O\n0.182100 0.312045 0.243377 O\n0.589851 0.377956 0.338208 O\n0.213080 0.517142 0.420416 O\n0.682199 0.810519 0.493427 O\n0.909076 0.122687 0.412604 O\n0.089897 0.877637 0.588100 O\n0.315670 0.192652 0.507309 O\n0.793635 0.478057 0.581979 O\n0.411816 0.614459 0.660105 O\n0.816328 0.688983 0.756493 O\n0.286189 0.982172 0.830187 O\n0.711597 0.016711 0.669837 O\n0.181359 0.313658 0.742017 O\n0.589000 0.377623 0.837144 O\n0.213017 0.517153 0.919931 O\n0.682163 0.811748 0.992834 O\n0.910760 0.123414 0.912500 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.120866220297007,
"density_atomic": 0.09334790321548293,
"volume": 514.2054437923207,
"volume_molar": 6.451286587657549,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.65950106,
"energy_per_atom": -7.90957293875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.23950106,
"band_gap": 2.9028,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.0707442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.784000Z",
"spacegroup": 1
},
{
"id": "mp-1235072",
"created_at": "2022-09-04T14:46:55.806068Z",
"structure_string": "Li1 Hf8 N8 O4\n1.0\n5.445167 -0.033974 0.050597\n2.753518 -4.719137 0.004918\n2.627861 1.519980 -10.075286\nLi Hf N O\n1 8 8 4\ndirect\n0.024585 0.970855 0.998003 Li\n0.133740 0.409217 0.273773 Hf\n0.141182 0.893694 0.756735 Hf\n0.379211 0.322421 0.958547 Hf\n0.629049 0.182753 0.534456 Hf\n0.357517 0.808791 0.458501 Hf\n0.816179 0.075621 0.238146 Hf\n0.654315 0.668816 0.033975 Hf\n0.846085 0.552080 0.719656 Hf\n0.450346 0.105158 0.371837 N\n0.581852 0.335048 0.112067 N\n0.243564 0.556500 0.623166 N\n0.757355 0.403910 0.378311 N\n0.448961 0.626849 0.872640 N\n0.972832 0.657007 0.118214 N\n0.957602 0.164724 0.616555 N\n0.768723 0.903870 0.876960 N\n0.248481 0.040120 0.125030 O\n0.064526 0.785634 0.372256 O\n0.064371 0.288023 0.875649 O\n0.564244 0.851197 0.617046 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Hf",
"N",
"O"
],
"chemical_system": "Hf-Li-N-O",
"density": 10.337895843796655,
"density_atomic": 0.08115783982867683,
"volume": 258.75503887647494,
"volume_molar": 7.4202822213019255,
"formula_full": "Li1 Hf8 N8 O4",
"formula_reduced": "LiHf8(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -216.38636149,
"energy_per_atom": -10.304112451904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.75036149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.503000Z",
"spacegroup": 1
},
{
"id": "mp-777129",
"created_at": "2022-09-04T14:46:55.763374Z",
"structure_string": "Ti18 O36\n1.0\n9.904338 0.000000 0.000000\n-4.947271 10.618909 0.000000\n-4.944812 -3.250864 10.137884\nTi O\n18 36\ndirect\n0.751676 0.084034 0.916880 Ti\n0.567930 0.086205 0.588515 Ti\n0.673905 0.502557 0.835850 Ti\n0.158137 0.008153 0.319883 Ti\n0.075250 0.243884 0.415584 Ti\n0.257983 0.575708 0.417104 Ti\n0.262193 0.243420 0.749509 Ti\n0.574884 0.748993 0.918893 Ti\n0.164279 0.671355 0.649780 Ti\n0.165248 0.336994 0.982464 Ti\n0.665622 0.166636 0.169691 Ti\n0.756372 0.417392 0.584775 Ti\n0.747069 0.751106 0.252193 Ti\n0.073671 0.908784 0.750195 Ti\n0.571949 0.415291 0.255041 Ti\n0.663425 0.839152 0.501256 Ti\n0.251697 0.906406 0.084512 Ti\n0.075491 0.570825 0.083209 Ti\n0.600857 0.073261 0.752088 O\n0.349018 0.049430 0.475853 O\n0.487849 0.343897 0.796073 O\n0.628425 0.636429 0.856212 O\n0.116860 0.145862 0.320767 O\n0.216936 0.418937 0.449690 O\n0.211077 0.082890 0.776531 O\n0.711260 0.918786 0.929111 O\n0.122602 0.539915 0.240939 O\n0.129401 0.215453 0.574559 O\n0.211887 0.328901 0.848014 O\n0.203585 0.660790 0.511922 O\n0.722617 0.159289 0.040716 O\n0.352064 0.700397 0.802526 O\n0.848160 0.195790 0.324813 O\n0.849217 0.523049 0.991135 O\n0.974138 0.516560 0.612914 O\n0.969683 0.185923 0.945274 O\n0.622467 0.301817 0.188953 O\n0.127676 0.475273 0.996089 O\n0.120792 0.806554 0.664955 O\n0.970379 0.857856 0.295469 O\n0.715977 0.253709 0.602018 O\n0.707538 0.586615 0.267684 O\n0.120436 0.881628 0.910053 O\n0.607539 0.739457 0.083096 O\n0.603895 0.403231 0.418630 O\n0.736639 0.500898 0.709900 O\n0.349430 0.367447 0.138941 O\n0.707287 0.829872 0.365458 O\n0.850223 0.868818 0.653705 O\n0.478497 0.011101 0.136400 O\n0.483993 0.679311 0.467942 O\n0.606997 0.966883 0.518532 O\n0.207005 0.746118 0.110633 O\n0.196047 0.985427 0.183254 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 2.238874651374489,
"density_atomic": 0.05064552649281348,
"volume": 1066.2343495957637,
"volume_molar": 11.890765437801367,
"formula_full": "Ti18 O36",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -506.77371765,
"energy_per_atom": -9.384698475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.04171765,
"band_gap": 3.3083,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.341000Z",
"spacegroup": 1
}
]
}