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=11567",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11565",
"results": [
{
"id": "mp-1233399",
"created_at": "2022-09-04T14:45:33.191550Z",
"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.828854 -0.089715 0.050495\n0.301412 9.036289 -9.191730\n-0.061462 -4.638968 -3.184082\nMg Fe O F\n1 10 16 4\ndirect\n0.652699 0.144433 0.035728 Mg\n0.540183 0.989575 0.456579 Fe\n0.461465 0.413092 0.344082 Fe\n0.341482 0.248322 0.789701 Fe\n0.506196 0.605234 0.713917 Fe\n0.551209 0.797710 0.080042 Fe\n0.913049 0.400171 0.843707 Fe\n0.017325 0.801685 0.592520 Fe\n0.077976 0.190641 0.345855 Fe\n0.975759 0.596460 0.237067 Fe\n0.080783 0.984761 0.974932 Fe\n0.725299 0.259382 0.827276 O\n0.855854 0.853145 0.893311 O\n0.820590 0.669315 0.535403 O\n0.839696 0.062930 0.252727 O\n0.772369 0.464134 0.160008 O\n0.660585 0.467836 0.655335 O\n0.683779 0.658154 0.028954 O\n0.733449 0.855031 0.379918 O\n0.239323 0.350118 0.048607 O\n0.337259 0.737142 0.792488 O\n0.335855 0.129592 0.533418 O\n0.369263 0.930990 0.144563 O\n0.285597 0.546938 0.427196 O\n0.241345 0.141673 0.019501 O\n0.234166 0.929396 0.646020 O\n0.183365 0.326442 0.562440 O\n0.758153 0.041008 0.760150 F\n0.709152 0.266038 0.306427 F\n0.165082 0.541614 0.914543 F\n0.209475 0.737668 0.280918 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.407114781456517,
"density_atomic": 0.0899434943861799,
"volume": 344.66083635686766,
"volume_molar": 6.695471196775428,
"formula_full": "Mg1 Fe10 O16 F4",
"formula_reduced": "MgFe10(O4F)4",
"formula_anonymous": "AB4C10D16",
"energy": -225.25872424,
"energy_per_atom": -7.266410459354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.85872424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.990000Z",
"spacegroup": 1
},
{
"id": "mp-685044",
"created_at": "2022-09-04T14:45:33.462800Z",
"structure_string": "Yb16 S29\n1.0\n11.131391 0.000000 0.000000\n-0.029194 11.146550 0.000000\n-5.526886 -4.884812 8.976490\nYb S\n16 29\ndirect\n0.704348 0.946806 0.652188 Yb\n0.786588 0.791410 0.315627 Yb\n0.955660 0.697771 0.656920 Yb\n0.214942 0.952689 0.672827 Yb\n0.043256 0.550673 0.340933 Yb\n0.292130 0.798844 0.331662 Yb\n0.206994 0.447213 0.662119 Yb\n0.449688 0.692602 0.646872 Yb\n0.299844 0.303800 0.349021 Yb\n0.544420 0.552241 0.338456 Yb\n0.457159 0.196236 0.662267 Yb\n0.703187 0.446112 0.651913 Yb\n0.547337 0.052165 0.340766 Yb\n0.801583 0.305009 0.348609 Yb\n0.961989 0.201123 0.670571 Yb\n0.056162 0.057229 0.355158 Yb\n0.077226 0.057510 0.014540 S\n0.196756 0.968262 0.939540 S\n0.525941 0.922846 0.954132 S\n0.549468 0.805687 0.342558 S\n0.531549 0.824351 0.067044 S\n0.731561 0.027706 0.039549 S\n0.434721 0.528101 0.981887 S\n0.941834 0.933484 0.626580 S\n0.796253 0.553655 0.342579 S\n0.793878 0.527356 0.048000 S\n0.056325 0.810904 0.359838 S\n0.002332 0.740244 0.050241 S\n0.700871 0.206075 0.012084 S\n0.202759 0.694772 0.653378 S\n0.934991 0.548656 0.993717 S\n0.447729 0.935076 0.636494 S\n0.051790 0.304520 0.350291 S\n0.994067 0.189422 0.945657 S\n0.289774 0.547248 0.332725 S\n0.292232 0.494928 0.023062 S\n0.457105 0.447495 0.659798 S\n0.703968 0.697822 0.654201 S\n0.300780 0.055135 0.348616 S\n0.546207 0.302459 0.339924 S\n0.509155 0.226936 0.955903 S\n0.705437 0.196477 0.655683 S\n0.956167 0.447720 0.658923 S\n0.809080 0.060829 0.359535 S\n0.206072 0.195039 0.661009 S\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Yb",
"S"
],
"chemical_system": "S-Yb",
"density": 5.514183294787189,
"density_atomic": 0.04040322721924585,
"volume": 1113.7724161441367,
"volume_molar": 14.905098365833974,
"formula_full": "Yb16 S29",
"formula_reduced": "Yb16S29",
"formula_anonymous": "A16B29",
"energy": -220.84442999,
"energy_per_atom": -4.907653999777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.25742999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.136000Z",
"spacegroup": 1
},
{
"id": "mp-761849",
"created_at": "2022-09-04T14:45:33.524169Z",
"structure_string": "Na5 Li3 Ti5 O14\n1.0\n5.228107 0.000000 0.000000\n-0.933553 -6.975315 0.000000\n-1.668424 0.003949 -8.021162\nNa Li Ti O\n5 3 5 14\ndirect\n0.649250 0.293278 0.799548 Na\n0.071897 0.136345 0.639919 Na\n0.510244 0.002369 0.494190 Na\n0.904603 0.856805 0.358156 Na\n0.356927 0.729540 0.220694 Na\n0.225947 0.436316 0.938402 Li\n0.860575 0.704821 0.714436 Li\n0.778282 0.570296 0.066178 Li\n0.005838 0.991785 0.997584 Ti\n0.438305 0.859596 0.869862 Ti\n0.288188 0.576307 0.589749 Ti\n0.705538 0.425301 0.415546 Ti\n0.132279 0.283802 0.265402 Ti\n0.117403 0.746586 0.958867 O\n0.299853 0.092932 0.895868 O\n0.494219 0.581388 0.811858 O\n0.743015 0.984285 0.784555 O\n0.209752 0.824458 0.625413 O\n0.973887 0.448406 0.649718 O\n0.399675 0.312967 0.511781 O\n0.595408 0.675714 0.484093 O\n0.025220 0.545854 0.334280 O\n0.842346 0.188977 0.382217 O\n0.197353 0.028615 0.230700 O\n0.463636 0.425855 0.206265 O\n0.688202 0.845136 0.071040 O\n0.954060 0.281674 0.043955 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.40096146346748,
"density_atomic": 0.09230350322674341,
"volume": 292.5132747526878,
"volume_molar": 6.524281906404592,
"formula_full": "Na5 Li3 Ti5 O14",
"formula_reduced": "Na5Li3Ti5O14",
"formula_anonymous": "A3B5C5D14",
"energy": -199.17688273,
"energy_per_atom": -7.376921582592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.55888273,
"band_gap": 2.7429999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.537000Z",
"spacegroup": 1
},
{
"id": "mp-859119",
"created_at": "2022-09-04T14:45:33.518805Z",
"structure_string": "Li4 Ni1 P6 O18\n1.0\n7.305818 0.000000 0.000000\n-3.086653 6.799749 0.000000\n-1.254925 -2.839750 6.939702\nLi Ni P O\n4 1 6 18\ndirect\n0.640310 0.460722 0.857448 Li\n0.522907 0.987620 0.454690 Li\n0.371967 0.557528 0.158512 Li\n0.771373 0.927210 0.114279 Li\n0.225045 0.077371 0.840947 Ni\n0.970796 0.302796 0.766116 P\n0.328743 0.682317 0.793461 P\n0.219765 0.275117 0.514600 P\n0.791731 0.732404 0.498856 P\n0.661488 0.314512 0.218121 P\n0.014793 0.687533 0.219100 P\n0.099182 0.267689 0.919360 O\n0.491425 0.683469 0.944769 O\n0.095130 0.554289 0.808580 O\n0.742547 0.236922 0.737527 O\n0.353282 0.231051 0.656938 O\n0.993773 0.203312 0.558530 O\n0.349155 0.884764 0.778785 O\n0.887421 0.834597 0.714222 O\n0.312732 0.532367 0.585143 O\n0.692590 0.475131 0.428782 O\n0.181273 0.186971 0.305405 O\n0.637810 0.112847 0.235624 O\n0.996175 0.798940 0.424266 O\n0.629678 0.773443 0.393560 O\n0.242712 0.746506 0.249564 O\n0.889927 0.437309 0.191076 O\n0.497003 0.314954 0.065946 O\n0.889270 0.720309 0.065794 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.6987258837044017,
"density_atomic": 0.08411926035726612,
"volume": 344.74863279625845,
"volume_molar": 7.1590510121262785,
"formula_full": "Li4 Ni1 P6 O18",
"formula_reduced": "Li4Ni(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -208.75030553,
"energy_per_atom": -7.198286397586207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.84330553,
"band_gap": 3.8621,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.923000Z",
"spacegroup": 1
},
{
"id": "mp-1235887",
"created_at": "2022-09-04T14:45:33.979745Z",
"structure_string": "Li1 Al4 Tl4 O12\n1.0\n5.311157 -0.008637 -0.108127\n-0.008561 5.430498 -0.038431\n-0.159155 -0.054894 7.879503\nLi Al Tl O\n1 4 4 12\ndirect\n0.353988 0.395568 0.429362 Li\n0.020847 0.499623 0.003554 Al\n0.956436 0.499337 0.526764 Al\n0.509776 0.015369 0.994378 Al\n0.500038 0.974558 0.508009 Al\n0.010357 0.964260 0.761186 Tl\n0.487494 0.461510 0.762385 Tl\n0.549622 0.573897 0.207722 Tl\n0.990599 0.043348 0.265561 Tl\n0.110718 0.461397 0.244336 O\n0.177957 0.189478 0.550778 O\n0.229771 0.225089 0.943268 O\n0.303717 0.721529 0.954958 O\n0.282752 0.688478 0.555594 O\n0.410744 0.977987 0.255193 O\n0.590710 0.025030 0.748596 O\n0.727020 0.292486 0.038361 O\n0.685434 0.291498 0.461949 O\n0.812651 0.806909 0.047526 O\n0.783924 0.781962 0.455149 O\n0.905443 0.535687 0.760373 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Li-O-Tl",
"density": 8.219417197648292,
"density_atomic": 0.09244704400849524,
"volume": 227.157073816987,
"volume_molar": 6.514151776931459,
"formula_full": "Li1 Al4 Tl4 O12",
"formula_reduced": "LiAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -129.31883650999998,
"energy_per_atom": -6.158039833809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.07483651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.351000Z",
"spacegroup": 1
},
{
"id": "mp-1221033",
"created_at": "2022-09-04T14:45:33.848661Z",
"structure_string": "Na1 Sr12 Ni7 O23\n1.0\n8.017281 0.000000 0.000000\n-0.011680 9.569584 0.000000\n-0.055770 -4.750741 8.441878\nNa Sr Ni O\n1 12 7 23\ndirect\n0.498936 0.999831 0.997868 Na\n0.724639 0.706014 0.030211 Sr\n0.720572 0.322114 0.293834 Sr\n0.729478 0.974667 0.675077 Sr\n0.259161 0.027128 0.694453 Sr\n0.259670 0.666932 0.971381 Sr\n0.266991 0.295684 0.332403 Sr\n0.008518 0.961303 0.289129 Sr\n0.006842 0.325361 0.019957 Sr\n0.001460 0.713960 0.688256 Sr\n0.503281 0.008671 0.370023 Sr\n0.493276 0.359955 0.992798 Sr\n0.494343 0.633179 0.639104 Sr\n0.842175 0.005940 0.002309 Ni\n0.158171 0.005617 0.004085 Ni\n0.927322 0.663805 0.331642 Ni\n0.129062 0.331096 0.656420 Ni\n0.610792 0.668627 0.335514 Ni\n0.447768 0.333560 0.669476 Ni\n0.286165 0.684901 0.335106 Ni\n0.769742 0.636351 0.472523 O\n0.761815 0.838369 0.361983 O\n0.765144 0.526851 0.173909 O\n0.187524 0.496923 0.618972 O\n0.191212 0.130538 0.495471 O\n0.197282 0.357712 0.850891 O\n0.715323 0.168215 0.994821 O\n0.716264 0.836196 0.839085 O\n0.715693 0.007310 0.167734 O\n0.284875 0.983966 0.156583 O\n0.284513 0.179625 0.023566 O\n0.281746 0.849285 0.833399 O\n0.998271 0.019821 0.855682 O\n0.998082 0.844651 0.992748 O\n0.998400 0.159035 0.165341 O\n0.526775 0.158657 0.694614 O\n0.524729 0.535391 0.842330 O\n0.527943 0.309847 0.471037 O\n0.471780 0.697089 0.192576 O\n0.456098 0.503453 0.308072 O\n0.472819 0.811426 0.501977 O\n0.085533 0.636765 0.179707 O\n0.092017 0.778878 0.482232 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O-Sr",
"density": 4.751475595037836,
"density_atomic": 0.0663910014297157,
"volume": 647.6781351991144,
"volume_molar": 9.070718365914834,
"formula_full": "Na1 Sr12 Ni7 O23",
"formula_reduced": "NaSr12Ni7O23",
"formula_anonymous": "AB7C12D23",
"energy": -268.94873285,
"energy_per_atom": -6.254621694186047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.36073285,
"band_gap": 0.8698000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9993344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.455000Z",
"spacegroup": 1
},
{
"id": "mp-766484",
"created_at": "2022-09-04T14:45:33.919293Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n-9.424351 0.000000 0.000000\n-0.390841 -9.734292 0.000000\n3.450268 4.099410 8.327814\nLi Mn B O\n11 12 12 36\ndirect\n0.970812 0.968226 0.672054 Li\n0.696516 0.031657 0.661291 Li\n0.637300 0.465650 0.503368 Li\n0.710688 0.532346 0.165996 Li\n0.637430 0.966415 0.005367 Li\n0.303853 0.464357 0.837247 Li\n0.362345 0.035153 0.996347 Li\n0.362454 0.533447 0.494797 Li\n0.303001 0.965969 0.338539 Li\n0.030475 0.032436 0.329786 Li\n0.030034 0.533707 0.828765 Li\n0.878250 0.206286 0.565039 Mn\n0.795718 0.298598 0.266509 Mn\n0.787316 0.795688 0.771809 Mn\n0.883862 0.694690 0.065147 Mn\n0.545804 0.205278 0.898180 Mn\n0.455510 0.294359 0.601482 Mn\n0.547345 0.704137 0.398521 Mn\n0.458361 0.794035 0.102200 Mn\n0.115324 0.301072 0.942083 Mn\n0.209305 0.207404 0.231636 Mn\n0.211242 0.705220 0.731976 Mn\n0.116459 0.786208 0.431228 Mn\n0.889214 0.129072 0.979674 B\n0.774283 0.367493 0.848739 B\n0.887859 0.634980 0.486471 B\n0.778113 0.866275 0.350941 B\n0.556481 0.133740 0.314070 B\n0.557527 0.631370 0.816335 B\n0.445771 0.367095 0.185112 B\n0.442073 0.867026 0.683925 B\n0.221544 0.132292 0.649568 B\n0.111379 0.367111 0.518985 B\n0.222539 0.638083 0.144785 B\n0.111174 0.867526 0.020014 B\n0.878804 0.013565 0.831064 O\n0.990549 0.246708 0.428446 O\n0.989587 0.747410 0.930800 O\n0.895699 0.364510 0.798162 O\n0.764965 0.487864 0.982917 O\n0.882843 0.520712 0.344679 O\n0.656811 0.243225 0.759371 O\n0.895033 0.862121 0.294217 O\n0.770183 0.134394 0.035315 O\n0.770079 0.640605 0.543783 O\n0.677901 0.253173 0.402032 O\n0.681030 0.750834 0.909498 O\n0.782890 0.982652 0.495773 O\n0.550224 0.016791 0.168885 O\n0.550990 0.518275 0.669559 O\n0.657930 0.745550 0.262090 O\n0.563369 0.363668 0.129151 O\n0.559262 0.863913 0.627921 O\n0.438920 0.136916 0.370537 O\n0.438115 0.636243 0.869956 O\n0.344403 0.251331 0.736893 O\n0.451063 0.482669 0.330865 O\n0.448566 0.981805 0.830238 O\n0.214844 0.014469 0.504668 O\n0.323483 0.248449 0.095878 O\n0.320943 0.746557 0.594267 O\n0.230532 0.363580 0.465088 O\n0.227983 0.863481 0.962760 O\n0.105097 0.140200 0.708196 O\n0.348276 0.753276 0.238047 O\n0.115570 0.482328 0.663952 O\n0.217599 0.519506 0.002784 O\n0.100827 0.653797 0.197597 O\n0.013801 0.240734 0.068720 O\n0.009782 0.755967 0.575890 O\n0.117254 0.982696 0.165297 O\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.132723398021269,
"density_atomic": 0.09293333227226681,
"volume": 763.9885309610041,
"volume_molar": 6.480065454187021,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.53000667,
"energy_per_atom": -7.979295868591549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.78200667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.900733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.183000Z",
"spacegroup": 1
},
{
"id": "mp-1247820",
"created_at": "2022-09-04T14:45:34.542266Z",
"structure_string": "As4 S10 N8 O4 F24\n1.0\n10.443276 0.017948 1.446354\n4.970682 9.424702 1.188831\n-0.193386 -0.413605 11.268496\nAs S N O F\n4 10 8 4 24\ndirect\n0.114366 0.326905 0.418140 As\n0.368319 0.847482 0.913652 As\n0.631232 0.151018 0.009429 As\n0.919873 0.692489 0.655174 As\n0.795490 0.455908 0.115702 S\n0.344582 0.906392 0.248549 S\n0.413515 0.084810 0.703949 S\n0.684903 0.959926 0.563799 S\n0.030786 0.998610 0.254693 S\n0.094528 0.808944 0.023268 S\n0.037678 0.397739 0.931384 S\n0.025766 0.036253 0.733650 S\n0.298150 0.673153 0.002170 S\n0.807246 0.792139 0.332243 S\n0.508829 0.072786 0.585437 N\n0.702382 0.396099 0.069359 N\n0.451593 0.549985 0.542816 N\n0.550830 0.392990 0.517119 N\n0.174489 0.954141 0.301014 N\n0.640143 0.917429 0.409104 N\n0.723569 0.829570 0.646743 N\n0.889795 0.489214 0.997274 N\n0.928220 0.800067 0.375211 O\n0.356817 0.928970 0.116442 O\n0.884838 0.089838 0.798128 O\n0.264371 0.196927 0.695485 O\n0.368149 0.784806 0.769098 F\n0.047569 0.404485 0.280107 F\n0.469852 0.229596 0.104671 F\n0.635670 0.384426 0.407989 F\n0.149549 0.463540 0.456087 F\n0.170742 0.373436 0.010794 F\n0.001950 0.119650 0.604850 F\n0.367133 0.641702 0.134246 F\n0.544902 0.169027 0.878076 F\n0.059391 0.887324 0.674836 F\n0.291370 0.213988 0.356635 F\n0.649693 0.360120 0.602543 F\n0.361065 0.585778 0.450524 F\n0.532763 0.622128 0.508447 F\n0.001867 0.132542 0.156823 F\n0.667955 0.974109 0.043118 F\n0.650625 0.450353 0.953359 F\n0.916109 0.101396 0.362963 F\n0.701777 0.628896 0.146141 F\n0.793496 0.662680 0.409769 F\n0.917602 0.709690 0.810703 F\n0.558318 0.761888 0.911290 F\n0.882549 0.546202 0.669480 F\n0.617594 0.042454 0.337514 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"As",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-F-N-O-S",
"density": 1.8686303884671003,
"density_atomic": 0.04492818193820995,
"volume": 1112.8872311985683,
"volume_molar": 13.403927112568883,
"formula_full": "As4 S10 N8 O4 F24",
"formula_reduced": "As2S5N4(OF6)2",
"formula_anonymous": "A2B2C4D5E12",
"energy": -249.26554703,
"energy_per_atom": -4.9853109406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.42954703000004,
"band_gap": 0.5332000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.001256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.080000Z",
"spacegroup": 1
},
{
"id": "mp-667309",
"created_at": "2022-09-04T14:45:34.621792Z",
"structure_string": "Li12 Se6 O24\n1.0\n8.570746 0.000000 0.000000\n-3.865365 8.823251 0.000000\n-3.153786 -2.857408 9.019882\nLi Se O\n12 6 24\ndirect\n0.144015 0.574924 0.403069 Li\n0.856318 0.422642 0.595803 Li\n0.378916 0.116847 0.939556 Li\n0.339516 0.205516 0.614397 Li\n0.566932 0.364676 0.224973 Li\n0.658713 0.789039 0.382685 Li\n0.090385 0.893964 0.258875 Li\n0.919525 0.345245 0.089943 Li\n0.435459 0.629212 0.773893 Li\n0.596227 0.886083 0.054277 Li\n0.897528 0.104685 0.739313 Li\n0.083143 0.658769 0.911770 Li\n0.681199 0.278116 0.774606 Se\n0.319031 0.727025 0.229539 Se\n0.722855 0.181701 0.292584 Se\n0.188378 0.361311 0.778678 Se\n0.290071 0.820606 0.708000 Se\n0.809234 0.633573 0.220195 Se\n0.215244 0.627008 0.611436 O\n0.575443 0.208138 0.588859 O\n0.496043 0.852364 0.847168 O\n0.145175 0.811953 0.795492 O\n0.775166 0.367909 0.389189 O\n0.744509 0.457803 0.107059 O\n0.657854 0.596351 0.301506 O\n0.928594 0.973228 0.515524 O\n0.177901 0.215570 0.857333 O\n0.498777 0.221463 0.820820 O\n0.066159 0.025441 0.478909 O\n0.188419 0.804659 0.139914 O\n0.427633 0.794795 0.415452 O\n0.335397 0.396600 0.693113 O\n0.968733 0.283270 0.651378 O\n0.818558 0.473879 0.809922 O\n0.180719 0.531127 0.191362 O\n0.028569 0.713501 0.349199 O\n0.257152 0.537302 0.893922 O\n0.499395 0.780801 0.180447 O\n0.886250 0.210673 0.221557 O\n0.520773 0.142745 0.143762 O\n0.814994 0.204010 0.866228 O\n0.815097 0.775472 0.138293 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Se",
"O"
],
"chemical_system": "Li-O-Se",
"density": 2.29090963684992,
"density_atomic": 0.0615745399403139,
"volume": 682.1001024240196,
"volume_molar": 9.780244831447293,
"formula_full": "Li12 Se6 O24",
"formula_reduced": "Li2SeO4",
"formula_anonymous": "AB2C4",
"energy": -218.76329036,
"energy_per_atom": -5.208649770476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.89929036000004,
"band_gap": 3.0521,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.661000Z",
"spacegroup": 1
},
{
"id": "mp-1176374",
"created_at": "2022-09-04T14:45:34.658212Z",
"structure_string": "Na8 Ni4 C8 S2 O32\n1.0\n9.799630 0.000000 0.000000\n-0.031779 9.843493 0.000000\n-4.839285 -4.897622 7.085182\nNa Ni C S O\n8 4 8 2 32\ndirect\n0.412899 0.087727 0.748740 Na\n0.169244 0.909638 0.254504 Na\n0.582195 0.347277 0.255246 Na\n0.845070 0.090612 0.760170 Na\n0.409292 0.649794 0.734122 Na\n0.845731 0.091609 0.176179 Na\n0.585665 0.907657 0.254600 Na\n0.837243 0.659382 0.748844 Na\n0.000541 0.500196 0.500207 Ni\n0.999999 0.499244 0.999476 Ni\n0.498960 0.500680 0.998325 Ni\n0.999050 0.000598 0.500534 Ni\n0.782865 0.353236 0.069780 C\n0.143878 0.714874 0.427461 C\n0.783932 0.713488 0.427235 C\n0.785875 0.718374 0.070935 C\n0.213152 0.285317 0.571586 C\n0.214373 0.284605 0.927855 C\n0.214615 0.645350 0.928058 C\n0.854130 0.284243 0.569292 C\n0.626519 0.875643 0.751834 S\n0.376601 0.123967 0.250756 S\n0.569730 0.692097 0.634477 O\n0.813066 0.937445 0.876046 O\n0.563519 0.936941 0.876163 O\n0.568782 0.943285 0.635294 O\n0.148492 0.601665 0.457868 O\n0.898853 0.351579 0.042816 O\n0.806349 0.349152 0.208653 O\n0.137399 0.689644 0.283892 O\n0.152052 0.859619 0.547696 O\n0.640642 0.349989 0.952967 O\n0.896339 0.688518 0.546193 O\n0.812364 0.603486 0.955798 O\n0.360690 0.304739 0.959906 O\n0.194385 0.139436 0.540997 O\n0.648393 0.594292 0.282262 O\n0.901948 0.860683 0.210386 O\n0.349260 0.404293 0.714372 O\n0.096659 0.147122 0.786848 O\n0.806332 0.858665 0.458674 O\n0.641786 0.696147 0.043428 O\n0.189478 0.401795 0.041328 O\n0.095751 0.307671 0.454881 O\n0.357243 0.650849 0.048167 O\n0.844467 0.139456 0.445180 O\n0.191518 0.637464 0.784515 O\n0.866021 0.308326 0.715365 O\n0.099202 0.654227 0.958372 O\n0.845770 0.399998 0.540057 O\n0.434413 0.057462 0.369115 O\n0.445400 0.067641 0.133972 O\n0.191529 0.064170 0.129595 O\n0.433881 0.308632 0.372524 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Na-Ni-O-S",
"density": 2.6504486668498872,
"density_atomic": 0.07901032238637273,
"volume": 683.4550014355292,
"volume_molar": 7.621967077353258,
"formula_full": "Na8 Ni4 C8 S2 O32",
"formula_reduced": "Na4Ni2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -371.57131491,
"energy_per_atom": -6.880950276111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.42331491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4373461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.836000Z",
"spacegroup": 1
},
{
"id": "mp-34898",
"created_at": "2022-09-04T14:45:34.642225Z",
"structure_string": "Zr16 N8 O20\n1.0\n8.895908 0.000000 0.000000\n-2.981846 8.381936 0.000000\n-2.953750 -4.186810 7.285411\nZr N O\n16 8 20\ndirect\n0.217336 0.000546 0.729965 Zr\n0.715007 0.212573 0.960433 Zr\n0.964362 0.465193 0.500337 Zr\n0.474156 0.208813 0.205931 Zr\n0.200751 0.243418 0.499413 Zr\n0.004197 0.005566 0.000034 Zr\n0.014119 0.274861 0.797309 Zr\n0.772345 0.512143 0.795175 Zr\n0.501475 0.720658 0.724348 Zr\n0.742835 0.698866 0.499308 Zr\n0.508678 0.493958 0.000652 Zr\n0.270716 0.487074 0.266305 Zr\n0.988040 0.772227 0.269800 Zr\n0.254118 0.759834 0.045754 Zr\n0.715817 0.981011 0.212302 Zr\n0.454158 0.955270 0.493860 Zr\n0.250087 0.022734 0.500619 N\n0.213989 0.498110 0.501946 N\n0.764653 0.495757 0.030448 N\n0.996688 0.262820 0.028922 N\n0.230073 0.965502 0.966810 N\n0.995419 0.713152 0.499020 N\n0.501338 0.999028 0.281944 N\n0.521323 0.748210 0.500278 N\n0.272974 0.238635 0.276600 O\n0.976417 0.006183 0.240286 O\n0.716893 0.217140 0.716247 O\n0.938962 0.200510 0.498768 O\n0.702772 0.441068 0.502419 O\n0.499115 0.465902 0.728344 O\n0.477448 0.231275 0.971320 O\n0.751373 0.252008 0.229448 O\n0.505634 0.473615 0.239340 O\n0.237054 0.266526 0.762241 O\n0.767216 0.737813 0.761927 O\n0.017452 0.516706 0.770016 O\n0.006068 0.759967 0.029067 O\n0.264637 0.510858 0.029640 O\n0.463082 0.732292 0.965783 O\n0.204543 0.705467 0.261584 O\n0.732070 0.769260 0.268718 O\n0.447930 0.947101 0.741092 O\n0.960125 0.997474 0.721409 O\n0.727356 0.973675 0.974842 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.782233158208813,
"density_atomic": 0.08099607913468078,
"volume": 543.2361722946679,
"volume_molar": 7.435101580641141,
"formula_full": "Zr16 N8 O20",
"formula_reduced": "Zr4N2O5",
"formula_anonymous": "A2B4C5",
"energy": -439.65257791,
"energy_per_atom": -9.99210404340909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.02457791,
"band_gap": 2.0388,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.497000Z",
"spacegroup": 1
},
{
"id": "mp-759593",
"created_at": "2022-09-04T14:45:35.108362Z",
"structure_string": "Li5 Mn3 O5 F3\n1.0\n5.800988 0.000000 0.000000\n-0.096626 5.932494 0.000000\n-2.848127 -2.915853 4.536470\nLi Mn O F\n5 3 5 3\ndirect\n0.874133 0.124611 0.247506 Li\n0.864240 0.132605 0.742965 Li\n0.861590 0.611472 0.738491 Li\n0.393652 0.143078 0.280930 Li\n0.381100 0.613411 0.742560 Li\n0.858169 0.608258 0.215119 Mn\n0.375823 0.625120 0.250349 Mn\n0.377547 0.128352 0.744100 Mn\n0.610184 0.391293 0.234479 O\n0.124430 0.405755 0.251103 O\n0.629783 0.847741 0.255191 O\n0.623890 0.374589 0.745572 O\n0.140061 0.858739 0.270766 O\n0.651903 0.878428 0.782277 F\n0.136226 0.884821 0.780119 F\n0.097270 0.371725 0.718474 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5792455150142004,
"density_atomic": 0.10248555674262666,
"volume": 156.1195597559275,
"volume_molar": 5.876087276496417,
"formula_full": "Li5 Mn3 O5 F3",
"formula_reduced": "Li5Mn3O5F3",
"formula_anonymous": "A3B3C5D5",
"energy": -106.32220506,
"energy_per_atom": -6.64513781625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.49720506,
"band_gap": 0.6690999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9999092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.955000Z",
"spacegroup": 1
}
]
}