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=is_stable&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12179",
"results": [
{
"id": "mp-1045540",
"created_at": "2022-09-04T14:46:10.704657Z",
"structure_string": "Li3 Mn4 O8\n1.0\n-0.157789 -0.101512 5.310968\n5.760598 0.183545 -1.934552\n-2.980301 4.913270 -0.003753\nLi Mn O\n3 4 8\ndirect\n0.513315 0.492209 0.246340 Li\n0.498556 0.998775 0.751539 Li\n0.498743 0.998913 0.247159 Li\n0.008538 0.006256 0.503200 Mn\n0.000352 0.500473 0.998050 Mn\n0.988521 0.992382 0.996097 Mn\n0.001242 0.500482 0.502242 Mn\n0.770470 0.282980 0.141236 O\n0.802914 0.239608 0.619039 O\n0.209589 0.758455 0.380058 O\n0.213296 0.726591 0.863756 O\n0.770933 0.784982 0.629107 O\n0.772570 0.785080 0.157110 O\n0.224714 0.216050 0.863989 O\n0.226263 0.216772 0.351072 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.04949186532477,
"density_atomic": 0.09924811386588454,
"volume": 151.13637343546623,
"volume_molar": 6.067763431895351,
"formula_full": "Li3 Mn4 O8",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -113.23307101,
"energy_per_atom": -7.548871400666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.06507101,
"band_gap": 0.4809000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.739000Z",
"spacegroup": 8
},
{
"id": "mp-1183185",
"created_at": "2022-09-04T14:46:10.712253Z",
"structure_string": "Ac1 Yb1 Au2\n1.0\n0.000000 3.773837 3.773837\n3.773837 0.000000 3.773837\n3.773837 3.773837 0.000000\nAc Yb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Yb",
"Au"
],
"chemical_system": "Ac-Au-Yb",
"density": 12.26522435888206,
"density_atomic": 0.03721179170053683,
"volume": 107.49280852129178,
"volume_molar": 16.183420590073663,
"formula_full": "Ac1 Yb1 Au2",
"formula_reduced": "AcYbAu2",
"formula_anonymous": "ABC2",
"energy": -15.68910583,
"energy_per_atom": -3.9222764575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.68910583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.476000Z",
"spacegroup": 225
},
{
"id": "mp-12581",
"created_at": "2022-09-04T14:46:10.958891Z",
"structure_string": "Cd1 Te1\n1.0\n3.094199 0.000000 0.000000\n0.000000 3.094199 0.000000\n0.000000 0.000000 6.372956\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 6.531949838797076,
"density_atomic": 0.032778765456657484,
"volume": 61.015110610085316,
"volume_molar": 18.372079229045163,
"formula_full": "Cd1 Te1",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -4.432544,
"energy_per_atom": -2.216272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.010544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.598000Z",
"spacegroup": 123
},
{
"id": "mp-1190815",
"created_at": "2022-09-04T14:46:10.641040Z",
"structure_string": "Nd6 Ga2 Ni2 Se14\n1.0\n5.139348 -8.901613 0.000000\n5.139348 8.901613 0.000000\n0.000000 0.000000 6.514223\nNd Ga Ni Se\n6 2 2 14\ndirect\n0.156554 0.372960 0.221155 Nd\n0.216406 0.843446 0.221155 Nd\n0.627040 0.783594 0.221155 Nd\n0.843446 0.627040 0.721155 Nd\n0.783594 0.156554 0.721155 Nd\n0.372960 0.216406 0.721155 Nd\n0.333333 0.666667 0.799649 Ga\n0.666667 0.333333 0.299649 Ga\n0.000000 0.000000 0.913270 Ni\n0.000000 0.000000 0.413270 Ni\n0.435584 0.520061 0.948466 Se\n0.084477 0.564416 0.948466 Se\n0.479939 0.915523 0.948466 Se\n0.564416 0.479939 0.448466 Se\n0.915523 0.435584 0.448466 Se\n0.520061 0.084477 0.448466 Se\n0.333333 0.666667 0.431202 Se\n0.666667 0.333333 0.931202 Se\n0.230123 0.131956 0.145896 Se\n0.901832 0.769877 0.145896 Se\n0.868044 0.098168 0.145896 Se\n0.769877 0.868044 0.645896 Se\n0.098168 0.230123 0.645896 Se\n0.131956 0.901832 0.645896 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Ga",
"Ni",
"Se"
],
"chemical_system": "Ga-Nd-Ni-Se",
"density": 6.206421754722029,
"density_atomic": 0.04026631523151719,
"volume": 596.0316920485129,
"volume_molar": 14.95577811223799,
"formula_full": "Nd6 Ga2 Ni2 Se14",
"formula_reduced": "Nd3GaNiSe7",
"formula_anonymous": "ABC3D7",
"energy": -133.39752316,
"energy_per_atom": -5.558230131666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.78952316000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.531000Z",
"spacegroup": 173
},
{
"id": "mp-774954",
"created_at": "2022-09-04T14:46:10.643533Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n6.652203 7.317277 0.000000\n-6.652203 7.317277 0.000000\n0.000000 0.681028 9.783155\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.986356 0.512723 0.250277 Li\n0.016250 0.258055 0.383954 Li\n0.773264 0.567006 0.460831 Li\n0.777494 0.734346 0.176547 Li\n0.741945 0.983750 0.616046 Li\n0.621385 0.746982 0.822638 Li\n0.487277 0.013644 0.749723 Li\n0.432994 0.226736 0.539169 Li\n0.320106 0.913309 0.982467 Li\n0.265654 0.222506 0.823453 Li\n0.253018 0.378615 0.177362 Li\n0.086691 0.679894 0.017533 Li\n0.530326 0.469674 0.000000 Mn\n0.262796 0.974316 0.276939 Mn\n0.243241 0.756759 0.500000 Mn\n0.025684 0.737204 0.723061 Mn\n0.970074 0.248871 0.783162 V\n0.754151 0.245849 0.000000 V\n0.751129 0.029926 0.216838 V\n0.465818 0.534182 0.500000 V\n0.945099 0.815642 0.408138 P\n0.825560 0.944192 0.900926 P\n0.839615 0.548436 0.932949 P\n0.681579 0.340319 0.302304 P\n0.659681 0.318421 0.697696 P\n0.555867 0.841383 0.421884 P\n0.451564 0.160385 0.067051 P\n0.348397 0.684008 0.798008 P\n0.315992 0.651603 0.201992 P\n0.158617 0.444133 0.578116 P\n0.184358 0.054901 0.591862 P\n0.055808 0.174440 0.099074 P\n0.964609 0.866977 0.862619 O\n0.909083 0.824102 0.563554 O\n0.888390 0.608986 0.794691 O\n0.886496 0.950891 0.336630 O\n0.892862 0.691142 0.346490 O\n0.874796 0.387881 0.928928 O\n0.905329 0.599229 0.057496 O\n0.897705 0.160149 0.125968 O\n0.839851 0.102295 0.874032 O\n0.817211 0.311514 0.671239 O\n0.796296 0.909623 0.056120 O\n0.805664 0.402117 0.351322 O\n0.710279 0.911614 0.813579 O\n0.681308 0.586942 0.943609 O\n0.688486 0.182789 0.328761 O\n0.676427 0.372121 0.140896 O\n0.632409 0.881406 0.285553 O\n0.592845 0.910657 0.547039 O\n0.627879 0.323573 0.859104 O\n0.602504 0.455716 0.632173 O\n0.586577 0.681504 0.440521 O\n0.597883 0.194336 0.648678 O\n0.612119 0.125204 0.071072 O\n0.544284 0.397496 0.367827 O\n0.423380 0.804114 0.839987 O\n0.454224 0.593678 0.144943 O\n0.406322 0.545776 0.855057 O\n0.397234 0.877859 0.403652 O\n0.371675 0.675910 0.635128 O\n0.400771 0.094671 0.942504 O\n0.413058 0.318692 0.056391 O\n0.391014 0.111610 0.205309 O\n0.324090 0.628325 0.364872 O\n0.294426 0.805430 0.158073 O\n0.318496 0.413423 0.559479 O\n0.308858 0.107138 0.653510 O\n0.194570 0.705574 0.841927 O\n0.184207 0.896963 0.623084 O\n0.195886 0.576620 0.160013 O\n0.175898 0.090917 0.436446 O\n0.122141 0.602766 0.596348 O\n0.103037 0.815793 0.376916 O\n0.118594 0.367591 0.714447 O\n0.090377 0.203704 0.943880 O\n0.089343 0.407155 0.452961 O\n0.133023 0.035391 0.137381 O\n0.088386 0.289721 0.186421 O\n0.049109 0.113504 0.663370 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.870635708925028,
"density_atomic": 0.08399744331906285,
"volume": 952.4099405754694,
"volume_molar": 7.16943340421089,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -593.1481448,
"energy_per_atom": -7.414351809999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.7001448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0015354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.604000Z",
"spacegroup": 5
},
{
"id": "mp-639335",
"created_at": "2022-09-04T14:46:10.648748Z",
"structure_string": "Mn8 Sb8 Se16 Br8\n1.0\n3.925474 0.000000 0.000000\n0.000000 10.900101 0.000000\n0.000000 0.081373 27.606783\nMn Sb Se Br\n8 8 16 8\ndirect\n0.500000 0.000530 0.499162 Mn\n0.500000 0.930302 0.244423 Mn\n0.500000 0.424895 0.255835 Mn\n0.500000 0.575758 0.744119 Mn\n0.500000 0.999061 0.000363 Mn\n0.500000 0.068948 0.755586 Mn\n0.500000 0.514285 0.502540 Mn\n0.500000 0.499830 0.999777 Mn\n0.500000 0.352290 0.144084 Sb\n0.000000 0.173075 0.397739 Sb\n0.500000 0.145269 0.643643 Sb\n0.000000 0.825285 0.602991 Sb\n0.000000 0.328130 0.896673 Sb\n0.500000 0.853930 0.355898 Sb\n0.000000 0.671807 0.102972 Sb\n0.500000 0.647910 0.855831 Sb\n0.500000 0.730576 0.035652 Se\n0.000000 0.722407 0.790758 Se\n0.000000 0.217637 0.708632 Se\n0.500000 0.229540 0.464548 Se\n0.500000 0.766365 0.535353 Se\n0.500000 0.426658 0.818745 Se\n0.000000 0.948337 0.434061 Se\n0.000000 0.048751 0.565702 Se\n0.500000 0.573603 0.180923 Se\n0.000000 0.551436 0.933521 Se\n0.500000 0.269597 0.963928 Se\n0.000000 0.780964 0.291039 Se\n0.500000 0.922534 0.680399 Se\n0.500000 0.076300 0.319238 Se\n0.000000 0.277887 0.209049 Se\n0.000000 0.448782 0.065839 Se\n0.500000 0.416453 0.578722 Br\n0.000000 0.945420 0.182923 Br\n0.000000 0.054559 0.816981 Br\n0.500000 0.580190 0.421896 Br\n0.000000 0.555505 0.682988 Br\n0.500000 0.082936 0.078512 Br\n0.500000 0.918216 0.921992 Br\n0.000000 0.444044 0.316963 Br\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 4.661742573496187,
"density_atomic": 0.03386269839301351,
"volume": 1181.2407722431456,
"volume_molar": 17.783995504748308,
"formula_full": "Mn8 Sb8 Se16 Br8",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
"energy": -200.62130519,
"energy_per_atom": -5.01553262975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.79730519,
"band_gap": 0.1832000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9999674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.723000Z",
"spacegroup": 6
},
{
"id": "mp-1187015",
"created_at": "2022-09-04T14:46:10.658631Z",
"structure_string": "Sm2 Hg1 Pb1\n1.0\n0.000000 3.848673 3.848673\n3.848673 0.000000 3.848673\n3.848673 3.848673 0.000000\nSm Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Sm",
"density": 10.318867758208684,
"density_atomic": 0.03508301881143988,
"volume": 114.01527392778637,
"volume_molar": 17.165400709577188,
"formula_full": "Sm2 Hg1 Pb1",
"formula_reduced": "Sm2HgPb",
"formula_anonymous": "ABC2",
"energy": -15.42451526,
"energy_per_atom": -3.856128815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.42451526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.293000Z",
"spacegroup": 225
},
{
"id": "mp-1197376",
"created_at": "2022-09-04T14:46:10.661750Z",
"structure_string": "Sr2 Re6 S8 O22\n1.0\n8.594976 0.000000 0.000000\n3.342683 8.412084 0.000000\n3.240897 0.870626 10.777374\nSr Re S O\n2 6 8 22\ndirect\n0.647521 0.123070 0.075610 Sr\n0.352479 0.876930 0.924390 Sr\n0.445237 0.316301 0.389155 Re\n0.554763 0.683699 0.610845 Re\n0.401686 0.361829 0.703156 Re\n0.598314 0.638171 0.296844 Re\n0.198794 0.685816 0.515089 Re\n0.801206 0.314184 0.484911 Re\n0.590682 0.182754 0.549840 S\n0.409318 0.817246 0.450160 S\n0.286645 0.643932 0.704797 S\n0.713355 0.356068 0.295203 S\n0.336410 0.588908 0.313678 S\n0.663590 0.411092 0.686322 S\n0.216097 0.414058 0.567369 S\n0.783903 0.585942 0.432631 S\n0.427106 0.187690 0.302058 O\n0.572894 0.812310 0.697942 O\n0.329332 0.269173 0.842076 O\n0.670668 0.730827 0.157924 O\n0.990403 0.808585 0.528200 O\n0.009597 0.191415 0.471800 O\n0.519611 0.436915 0.039690 O\n0.480389 0.563085 0.960310 O\n0.559848 0.997411 0.943114 O\n0.440152 0.002589 0.056886 O\n0.946566 0.149713 0.975752 O\n0.053434 0.850287 0.024248 O\n0.933303 0.917210 0.964721 O\n0.066697 0.082790 0.035279 O\n0.814183 0.974485 0.282497 O\n0.185817 0.025515 0.717503 O\n0.039417 0.017314 0.726175 O\n0.960583 0.982686 0.273825 O\n0.873043 0.658635 0.842988 O\n0.126957 0.341365 0.157012 O\n0.930943 0.516510 0.879373 O\n0.069057 0.483490 0.120627 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Sr",
"Re",
"S",
"O"
],
"chemical_system": "O-Re-S-Sr",
"density": 4.051048404065666,
"density_atomic": 0.04876658828736529,
"volume": 779.2220316106313,
"volume_molar": 12.348907256979976,
"formula_full": "Sr2 Re6 S8 O22",
"formula_reduced": "SrRe3S4O11",
"formula_anonymous": "AB3C4D11",
"energy": -249.85595087,
"energy_per_atom": -6.575156601842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.28995087,
"band_gap": 0.0469999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0056633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.785000Z",
"spacegroup": 2
},
{
"id": "mp-850940",
"created_at": "2022-09-04T14:46:10.662678Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.880547 0.000000 0.000000\n0.271192 5.856905 0.000000\n0.071359 0.166421 15.952091\nMn O F\n12 5 19\ndirect\n0.044898 0.198584 0.425059 Mn\n0.986453 0.853403 0.250314 Mn\n0.972744 0.161096 0.084684 Mn\n0.992497 0.164271 0.746466 Mn\n0.990806 0.837059 0.583582 Mn\n0.017280 0.839719 0.905017 Mn\n0.507085 0.351524 0.588005 Mn\n0.507176 0.331492 0.924835 Mn\n0.511751 0.321080 0.244915 Mn\n0.521050 0.649435 0.080989 Mn\n0.493546 0.645507 0.417078 Mn\n0.490244 0.652002 0.752327 Mn\n0.221427 0.882705 0.800170 O\n0.309525 0.400965 0.482347 O\n0.718669 0.373643 0.031955 O\n0.704611 0.389417 0.695399 O\n0.784833 0.109204 0.187914 O\n0.237450 0.103530 0.307725 F\n0.223515 0.119763 0.636742 F\n0.204773 0.123176 0.978114 F\n0.235806 0.891741 0.130983 F\n0.237240 0.892316 0.473423 F\n0.262801 0.396850 0.139613 F\n0.262509 0.605035 0.302673 F\n0.264953 0.612538 0.644161 F\n0.261555 0.382747 0.814287 F\n0.272616 0.622864 0.971093 F\n0.728633 0.618328 0.195670 F\n0.742023 0.385013 0.357082 F\n0.742076 0.608381 0.527319 F\n0.724045 0.609957 0.859982 F\n0.770398 0.120695 0.529049 F\n0.759312 0.875275 0.364878 F\n0.777877 0.869745 0.013494 F\n0.769986 0.111318 0.858749 F\n0.747834 0.889621 0.693906 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.0065964204689095,
"density_atomic": 0.07894928535603636,
"volume": 455.9889280523739,
"volume_molar": 7.627859749258079,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.62199565,
"energy_per_atom": -7.406166545833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.39299565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0033753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.346000Z",
"spacegroup": 1
},
{
"id": "mp-1218670",
"created_at": "2022-09-04T14:46:10.675932Z",
"structure_string": "Sr8 La2 Mn10 O26\n1.0\n0.000000 0.000000 7.881349\n8.786144 0.000000 0.000000\n0.000000 8.786144 0.000000\nSr La Mn O\n8 2 10 26\ndirect\n0.251327 0.278846 0.111955 Sr\n0.251327 0.721154 0.888045 Sr\n0.751327 0.111955 0.721154 Sr\n0.751327 0.888045 0.278846 Sr\n0.748673 0.721154 0.888045 Sr\n0.748673 0.278846 0.111955 Sr\n0.248673 0.888045 0.278846 Sr\n0.248673 0.111955 0.721154 Sr\n0.250000 0.500000 0.500000 La\n0.750000 0.500000 0.500000 La\n0.500000 0.596286 0.195144 Mn\n0.500000 0.403714 0.804856 Mn\n0.000000 0.195144 0.403714 Mn\n0.000000 0.804856 0.596286 Mn\n0.000000 0.602670 0.201194 Mn\n0.000000 0.397330 0.798806 Mn\n0.500000 0.201194 0.397330 Mn\n0.500000 0.798806 0.602670 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.731443 0.392056 O\n0.000000 0.268557 0.607944 O\n0.500000 0.392056 0.268557 O\n0.500000 0.607944 0.731443 O\n0.500000 0.676349 0.417375 O\n0.500000 0.323651 0.582625 O\n0.000000 0.417375 0.323651 O\n0.000000 0.582625 0.676349 O\n0.249127 0.583301 0.186490 O\n0.249127 0.416699 0.813510 O\n0.749127 0.186490 0.416699 O\n0.749127 0.813510 0.583301 O\n0.750873 0.416699 0.813510 O\n0.750873 0.583301 0.186490 O\n0.250873 0.813510 0.583301 O\n0.250873 0.186490 0.416699 O\n0.500000 0.781194 0.074815 O\n0.500000 0.218806 0.925185 O\n0.000000 0.074815 0.218806 O\n0.000000 0.925185 0.781194 O\n0.250000 0.000000 0.000000 O\n0.750000 0.000000 0.000000 O\n0.000000 0.772937 0.066260 O\n0.000000 0.227063 0.933740 O\n0.500000 0.066260 0.227063 O\n0.500000 0.933740 0.772937 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.306137500853009,
"density_atomic": 0.07560676195989025,
"volume": 608.4111897875381,
"volume_molar": 7.965082227955715,
"formula_full": "Sr8 La2 Mn10 O26",
"formula_reduced": "Sr4LaMn5O13",
"formula_anonymous": "AB4C5D13",
"energy": -365.1462309900001,
"energy_per_atom": -7.9379615432608714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.60423099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.003494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.649000Z",
"spacegroup": 84
},
{
"id": "mp-1201360",
"created_at": "2022-09-04T14:46:10.651597Z",
"structure_string": "Ba8 Mg2 C8 N16 F4\n1.0\n8.639936 0.000000 0.000000\n0.000000 8.491849 0.000000\n0.000000 2.795066 8.087515\nBa Mg C N F\n8 2 8 16 4\ndirect\n0.167227 0.210979 0.412773 Ba\n0.667227 0.789021 0.087227 Ba\n0.832773 0.789021 0.587227 Ba\n0.332773 0.210979 0.912773 Ba\n0.671188 0.243851 0.256906 Ba\n0.171188 0.756149 0.243094 Ba\n0.328812 0.756149 0.743094 Ba\n0.828812 0.243851 0.756906 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.854638 0.505213 0.354330 C\n0.354638 0.494787 0.145670 C\n0.145362 0.494787 0.645670 C\n0.645362 0.505213 0.854330 C\n0.944999 0.076542 0.159659 C\n0.444999 0.923458 0.340341 C\n0.055001 0.923458 0.840341 C\n0.555001 0.076542 0.659659 C\n0.955673 0.498969 0.254202 N\n0.455673 0.501031 0.245798 N\n0.044327 0.501031 0.745798 N\n0.544327 0.498969 0.754202 N\n0.251528 0.489441 0.047101 N\n0.751528 0.510559 0.452899 N\n0.748472 0.510559 0.952899 N\n0.248472 0.489441 0.547101 N\n0.999149 0.217206 0.089522 N\n0.499149 0.782794 0.410478 N\n0.000851 0.782794 0.910478 N\n0.500851 0.217206 0.589522 N\n0.387415 0.061873 0.266762 N\n0.887415 0.938127 0.233238 N\n0.612585 0.938127 0.733238 N\n0.112585 0.061873 0.766762 N\n0.869200 0.129679 0.497694 F\n0.369200 0.870321 0.002306 F\n0.130800 0.870321 0.502306 F\n0.630800 0.129679 0.997694 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"C",
"N",
"F"
],
"chemical_system": "Ba-C-F-Mg-N",
"density": 4.3191988466812505,
"density_atomic": 0.06404064670595162,
"volume": 593.3731458784358,
"volume_molar": 9.40362265179988,
"formula_full": "Ba8 Mg2 C8 N16 F4",
"formula_reduced": "Ba4MgC4(N4F)2",
"formula_anonymous": "AB2C4D4E8",
"energy": -287.91594991000005,
"energy_per_atom": -7.57673552394737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.29194991,
"band_gap": 3.7144,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.517000Z",
"spacegroup": 14
},
{
"id": "mp-771885",
"created_at": "2022-09-04T14:46:10.704769Z",
"structure_string": "Fe5 Sb1 P6 O24\n1.0\n7.390033 -4.345170 0.000000\n7.390033 4.345170 0.000000\n4.835172 0.000000 7.079138\nFe Sb P O\n5 1 6 24\ndirect\n0.005665 0.005665 0.005665 Fe\n0.355934 0.355934 0.355934 Fe\n0.499466 0.499466 0.499466 Fe\n0.144332 0.144332 0.144332 Fe\n0.642001 0.642001 0.642001 Fe\n0.857539 0.857539 0.857539 Sb\n0.744933 0.045328 0.455123 P\n0.045328 0.455123 0.744933 P\n0.455123 0.744933 0.045328 P\n0.539486 0.252194 0.955416 P\n0.955416 0.539486 0.252194 P\n0.252194 0.955416 0.539486 P\n0.888031 0.503815 0.678518 O\n0.503815 0.678518 0.888031 O\n0.678518 0.888031 0.503815 O\n0.909174 0.057684 0.264061 O\n0.812934 0.010020 0.614356 O\n0.589121 0.240799 0.442684 O\n0.057684 0.264061 0.909174 O\n0.240799 0.442684 0.589121 O\n0.390698 0.177954 0.995799 O\n0.442684 0.589121 0.240799 O\n0.743834 0.086766 0.939932 O\n0.995799 0.390698 0.177954 O\n0.010020 0.614356 0.812934 O\n0.264061 0.909174 0.057684 O\n0.562943 0.405186 0.757280 O\n0.614356 0.812934 0.010020 O\n0.757280 0.562943 0.405186 O\n0.939932 0.743834 0.086766 O\n0.405186 0.757280 0.562943 O\n0.177954 0.995799 0.390698 O\n0.086766 0.939932 0.743834 O\n0.310375 0.112104 0.508502 O\n0.508502 0.310375 0.112104 O\n0.112104 0.508502 0.310375 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb",
"density": 3.545857133116206,
"density_atomic": 0.07918428078381982,
"volume": 454.635688341771,
"volume_molar": 7.605222526982322,
"formula_full": "Fe5 Sb1 P6 O24",
"formula_reduced": "Fe5Sb(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -281.28023739,
"energy_per_atom": -7.8133399275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.51223739,
"band_gap": 2.1937999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9992737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.923000Z",
"spacegroup": 146
}
]
}