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=total_magnetization&page=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=46",
"results": [
{
"id": "mp-559233",
"created_at": "2022-09-04T14:40:38.908925Z",
"structure_string": "Se4 S16 N12 Cl20\n1.0\n18.631561 0.000000 0.000000\n0.000000 8.596121 0.000000\n0.000000 1.906893 8.479286\nSe S N Cl\n4 16 12 20\ndirect\n0.592257 0.513830 0.634285 Se\n0.407743 0.486170 0.365715 Se\n0.907743 0.513830 0.134285 Se\n0.092257 0.486170 0.865715 Se\n0.336851 0.792975 0.679082 S\n0.663149 0.207025 0.320918 S\n0.061159 0.821954 0.278092 S\n0.438841 0.821954 0.778092 S\n0.236204 0.079768 0.258971 S\n0.836851 0.207025 0.820918 S\n0.905094 0.881300 0.602317 S\n0.594906 0.881300 0.102317 S\n0.736204 0.920232 0.241029 S\n0.938841 0.178046 0.721908 S\n0.561159 0.178046 0.221908 S\n0.094906 0.118700 0.397683 S\n0.763796 0.920232 0.741029 S\n0.263796 0.079768 0.758971 S\n0.163149 0.792975 0.179082 S\n0.405094 0.118700 0.897683 S\n0.560190 0.030785 0.143746 N\n0.217158 0.927214 0.199024 N\n0.323492 0.152601 0.851694 N\n0.939810 0.030785 0.643746 N\n0.060190 0.969215 0.356254 N\n0.676508 0.847399 0.148306 N\n0.717158 0.072786 0.300976 N\n0.176508 0.152601 0.351694 N\n0.823492 0.847399 0.648306 N\n0.439810 0.969215 0.856254 N\n0.782842 0.072786 0.800976 N\n0.282842 0.927214 0.699024 N\n0.409886 0.197575 0.456032 Cl\n0.590791 0.231303 0.719728 Cl\n0.790021 0.511857 0.077385 Cl\n0.090791 0.768697 0.780272 Cl\n0.209979 0.488143 0.922615 Cl\n0.909209 0.231303 0.219728 Cl\n0.590114 0.802425 0.543968 Cl\n0.441098 0.518178 0.661157 Cl\n0.894665 0.540880 0.387835 Cl\n0.090114 0.197575 0.956032 Cl\n0.909886 0.802425 0.043968 Cl\n0.605335 0.540880 0.887835 Cl\n0.105335 0.459120 0.612165 Cl\n0.409209 0.768697 0.280272 Cl\n0.058902 0.518178 0.161157 Cl\n0.941098 0.481822 0.838843 Cl\n0.709979 0.511857 0.577385 Cl\n0.290021 0.488143 0.422615 Cl\n0.394665 0.459120 0.112165 Cl\n0.558902 0.481822 0.338843 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Se",
"density": 2.086038265797029,
"density_atomic": 0.03829061104599335,
"volume": 1358.0352618959098,
"volume_molar": 15.727460584962758,
"formula_full": "Se4 S16 N12 Cl20",
"formula_reduced": "SeS4N3Cl5",
"formula_anonymous": "AB3C4D5",
"energy": -230.85211913,
"energy_per_atom": -4.439463829423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.24011913,
"band_gap": 2.2195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.734000Z",
"spacegroup": 14
},
{
"id": "mp-1249531",
"created_at": "2022-09-04T14:39:39.781544Z",
"structure_string": "Sr5 Al11 Tl1 Si13 O48\n1.0\n12.510727 0.108752 0.035629\n0.109804 12.368324 -0.017367\n0.036299 -0.016835 12.378641\nSr Al Tl Si O\n5 11 1 13 48\ndirect\n0.220676 0.769881 0.211968 Sr\n0.772887 0.211699 0.208346 Sr\n0.761325 0.204181 0.794941 Sr\n0.768827 0.802729 0.211592 Sr\n0.851147 0.853563 0.825095 Sr\n0.191426 0.616181 0.991881 Al\n0.613561 0.014186 0.183850 Al\n0.605312 0.192672 0.999907 Al\n0.620914 0.815363 0.997718 Al\n0.620705 0.986232 0.812761 Al\n0.826637 0.019018 0.620882 Al\n0.828533 0.364213 0.991706 Al\n0.825941 0.630455 0.014243 Al\n0.826051 0.006560 0.367041 Al\n0.996723 0.629959 0.814321 Al\n0.008268 0.814223 0.374960 Al\n0.665773 0.589633 0.847921 Tl\n0.007895 0.369292 0.179990 Si\n0.010662 0.192471 0.622676 Si\n0.188817 0.999100 0.622049 Si\n0.184166 0.370766 0.992175 Si\n0.188117 0.002803 0.370854 Si\n0.368905 0.005516 0.178698 Si\n0.363374 0.181619 0.989234 Si\n0.363313 0.820178 0.993978 Si\n0.367176 0.992291 0.810427 Si\n0.010764 0.189548 0.369115 Si\n0.004146 0.374880 0.805821 Si\n0.011079 0.620613 0.190007 Si\n0.012946 0.824639 0.626415 Si\n0.016214 0.294239 0.288740 O\n0.991179 0.494082 0.223362 O\n0.028316 0.297042 0.699699 O\n0.034282 0.699590 0.292576 O\n0.002222 0.774729 0.507472 O\n0.989323 0.735432 0.718217 O\n0.112912 0.108788 0.347276 O\n0.112546 0.356604 0.104466 O\n0.105282 0.101413 0.641525 O\n0.119804 0.632113 0.118965 O\n0.103913 0.361963 0.888773 O\n0.126495 0.889378 0.347193 O\n0.108229 0.647459 0.889553 O\n0.129283 0.884335 0.640027 O\n0.232165 0.005797 0.495188 O\n0.244936 0.484326 0.994144 O\n0.282978 0.000234 0.279859 O\n0.263789 0.266728 0.988020 O\n0.287394 0.004419 0.705785 O\n0.284998 0.719880 0.021184 O\n0.352498 0.111150 0.103046 O\n0.348607 0.099029 0.887038 O\n0.335788 0.896895 0.105482 O\n0.330555 0.887531 0.885157 O\n0.475357 0.243882 0.983174 O\n0.488681 0.978464 0.767976 O\n0.486349 0.781436 0.994692 O\n0.484581 0.989442 0.231447 O\n0.618835 0.144349 0.131333 O\n0.634850 0.100172 0.896362 O\n0.651575 0.905808 0.100638 O\n0.664262 0.861684 0.870923 O\n0.725630 0.015283 0.269586 O\n0.734300 0.013483 0.728381 O\n0.720128 0.276702 0.989107 O\n0.706509 0.705818 0.035523 O\n0.776483 0.012919 0.494845 O\n0.788538 0.497826 0.995365 O\n0.900548 0.127975 0.337918 O\n0.892791 0.144333 0.652684 O\n0.900610 0.331093 0.113844 O\n0.897552 0.326167 0.869563 O\n0.901966 0.666105 0.130182 O\n0.878067 0.672857 0.889689 O\n0.896220 0.886131 0.329543 O\n0.921163 0.917815 0.654013 O\n0.011804 0.230175 0.494902 O\n0.979826 0.496861 0.767393 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr-Tl",
"density": 1.796745420456575,
"density_atomic": 0.04072548245094685,
"volume": 1915.2627619316647,
"volume_molar": 14.787156339408787,
"formula_full": "Sr5 Al11 Tl1 Si13 O48",
"formula_reduced": "Sr5Al11TlSi13O48",
"formula_anonymous": "AB5C11D13E48",
"energy": -613.42308964,
"energy_per_atom": -7.864398585128204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.44708964,
"band_gap": 3.1064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.485000Z",
"spacegroup": 1
},
{
"id": "mp-1197430",
"created_at": "2022-09-04T14:41:32.968185Z",
"structure_string": "Cs8 Na4 As28\n1.0\n11.264267 0.000000 0.000000\n0.000000 10.371299 0.000000\n0.000000 0.002918 12.083831\nCs Na As\n8 4 28\ndirect\n0.303383 0.459027 0.986791 Cs\n0.803383 0.040973 0.013209 Cs\n0.696617 0.540973 0.013209 Cs\n0.196617 0.959027 0.986791 Cs\n0.997923 0.356419 0.733169 Cs\n0.497923 0.143581 0.266831 Cs\n0.002077 0.643581 0.266831 Cs\n0.502077 0.856419 0.733169 Cs\n0.190948 0.054198 0.460134 Na\n0.690948 0.445802 0.539866 Na\n0.809052 0.945802 0.539866 Na\n0.309052 0.554198 0.460134 Na\n0.499430 0.176015 0.903176 As\n0.999430 0.323985 0.096824 As\n0.500570 0.823985 0.096824 As\n0.000570 0.676015 0.903176 As\n0.650417 0.283680 0.789765 As\n0.150417 0.216320 0.210235 As\n0.349583 0.716320 0.210235 As\n0.849583 0.783680 0.789765 As\n0.335076 0.185309 0.778519 As\n0.835076 0.314691 0.221481 As\n0.664924 0.814691 0.221481 As\n0.164924 0.685309 0.778519 As\n0.955531 0.984898 0.744211 As\n0.455531 0.515102 0.255789 As\n0.044469 0.015102 0.255789 As\n0.544469 0.484898 0.744211 As\n0.364807 0.396946 0.670899 As\n0.864807 0.103054 0.329101 As\n0.635193 0.603054 0.329101 As\n0.135193 0.896946 0.670899 As\n0.424760 0.184534 0.585069 As\n0.924760 0.315466 0.414931 As\n0.575240 0.815466 0.414931 As\n0.075240 0.684534 0.585069 As\n0.135053 0.331371 0.387067 As\n0.635053 0.168629 0.612933 As\n0.864947 0.668629 0.612933 As\n0.364947 0.831371 0.387067 As\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Na",
"As"
],
"chemical_system": "As-Cs-Na",
"density": 3.826426954450439,
"density_atomic": 0.02833474166896279,
"volume": 1411.6945362454128,
"volume_molar": 21.253558018481996,
"formula_full": "Cs8 Na4 As28",
"formula_reduced": "Cs2NaAs7",
"formula_anonymous": "AB2C7",
"energy": -157.23329451,
"energy_per_atom": -3.9308323627500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.23329451,
"band_gap": 1.4374,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.690000Z",
"spacegroup": 14
},
{
"id": "mp-740750",
"created_at": "2022-09-04T14:41:07.349329Z",
"structure_string": "Na8 P8 H12 O30\n1.0\n6.694454 0.000000 0.000000\n-0.174072 10.080574 0.000000\n-2.175167 -2.772195 10.753102\nNa P H O\n8 8 12 30\ndirect\n0.749087 0.027380 0.413009 Na\n0.250913 0.972620 0.586991 Na\n0.919288 0.715979 0.235593 Na\n0.080712 0.284021 0.764407 Na\n0.506313 0.660446 0.635973 Na\n0.493687 0.339554 0.364027 Na\n0.815693 0.560638 0.892984 Na\n0.184307 0.439362 0.107016 Na\n0.403202 0.773714 0.189508 P\n0.596798 0.226286 0.810492 P\n0.318623 0.642957 0.911846 P\n0.681377 0.357043 0.088154 P\n0.032236 0.754845 0.738913 P\n0.967764 0.245155 0.261087 P\n0.218857 0.019134 0.301937 P\n0.781143 0.980866 0.698063 P\n0.960541 0.860163 0.041168 H\n0.039459 0.139837 0.958832 H\n0.726560 0.818357 0.016104 H\n0.273440 0.181643 0.983896 H\n0.979033 0.343437 0.507104 H\n0.020967 0.656563 0.492896 H\n0.961772 0.459825 0.625738 H\n0.038228 0.540175 0.374262 H\n0.575804 0.385173 0.642441 H\n0.424196 0.614827 0.357559 H\n0.341025 0.388857 0.595949 H\n0.658975 0.611143 0.404051 H\n0.732583 0.332418 0.786183 O\n0.267417 0.667582 0.213817 O\n0.561489 0.267676 0.952356 O\n0.438511 0.732324 0.047644 O\n0.725159 0.090975 0.817104 O\n0.274841 0.909025 0.182896 O\n0.389684 0.184967 0.729168 O\n0.610316 0.815033 0.270832 O\n0.178422 0.762937 0.872719 O\n0.821578 0.237063 0.127281 O\n0.183064 0.527815 0.922705 O\n0.816936 0.472185 0.077295 O\n0.476370 0.615367 0.833590 O\n0.523630 0.384633 0.166410 O\n0.873527 0.637315 0.708161 O\n0.126473 0.362685 0.291839 O\n0.158024 0.764569 0.643850 O\n0.841976 0.235431 0.356150 O\n0.930859 0.898921 0.783568 O\n0.069141 0.101079 0.216432 O\n0.906777 0.051599 0.631336 O\n0.093223 0.948401 0.368664 O\n0.594102 0.892958 0.625313 O\n0.405898 0.107042 0.374687 O\n0.138062 0.212891 0.960722 O\n0.861938 0.787109 0.039278 O\n0.042951 0.383074 0.595378 O\n0.957049 0.616926 0.404622 O\n0.474527 0.409960 0.577808 O\n0.525473 0.590040 0.422192 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.1139079092230233,
"density_atomic": 0.07992705374789741,
"volume": 725.6616787469884,
"volume_molar": 7.5345461612970075,
"formula_full": "Na8 P8 H12 O30",
"formula_reduced": "Na4P4(H2O5)3",
"formula_anonymous": "A4B4C6D15",
"energy": -370.88737459,
"energy_per_atom": -6.3946099067241375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.27737459,
"band_gap": 4.8057,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.352000Z",
"spacegroup": 2
},
{
"id": "mp-1110829",
"created_at": "2022-09-04T14:39:37.159650Z",
"structure_string": "K2 Na1 Sb1 F6\n1.0\n0.000000 4.475435 4.475435\n4.475435 0.000000 4.475435\n4.475435 4.475435 0.000000\nK Na Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754522 0.245478 0.245478 F\n0.245478 0.245478 0.754522 F\n0.245478 0.754522 0.754522 F\n0.245478 0.754522 0.245478 F\n0.754522 0.245478 0.754522 F\n0.754522 0.754522 0.245478 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Sb",
"F"
],
"chemical_system": "F-K-Na-Sb",
"density": 3.120770069052881,
"density_atomic": 0.0557781675509786,
"volume": 179.2816157121059,
"volume_molar": 10.796591254985293,
"formula_full": "K2 Na1 Sb1 F6",
"formula_reduced": "K2NaSbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.8458945,
"energy_per_atom": -4.78458945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.0738945,
"band_gap": 3.9986000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.718000Z",
"spacegroup": 225
},
{
"id": "mp-1040952",
"created_at": "2022-09-04T14:39:39.432249Z",
"structure_string": "Ti4 P8 O28\n1.0\n8.693027 0.000000 0.000000\n0.000000 6.900176 0.000000\n0.000000 2.635298 9.258780\nTi P O\n4 8 28\ndirect\n0.077749 0.701202 0.200171 Ti\n0.422251 0.701202 0.700171 Ti\n0.577749 0.298798 0.299829 Ti\n0.922251 0.298798 0.799829 Ti\n0.717116 0.526300 0.536931 P\n0.249136 0.106350 0.232351 P\n0.749136 0.893650 0.267649 P\n0.250864 0.106350 0.732351 P\n0.782884 0.526300 0.036931 P\n0.750864 0.893650 0.767649 P\n0.217116 0.473700 0.963069 P\n0.282884 0.473700 0.463069 P\n0.128189 0.532630 0.378868 O\n0.237274 0.259418 0.069655 O\n0.272051 0.899344 0.697468 O\n0.077029 0.123369 0.771456 O\n0.871811 0.467370 0.621132 O\n0.762726 0.740582 0.930345 O\n0.191221 0.629655 0.047961 O\n0.910796 0.537403 0.142384 O\n0.577029 0.876631 0.728544 O\n0.691221 0.370345 0.452039 O\n0.371811 0.532630 0.878868 O\n0.862656 0.847389 0.667429 O\n0.628189 0.467370 0.121132 O\n0.727949 0.100656 0.302532 O\n0.410796 0.462597 0.357616 O\n0.808779 0.370345 0.952039 O\n0.922971 0.876631 0.228544 O\n0.227949 0.899344 0.197468 O\n0.137344 0.152611 0.332571 O\n0.589204 0.537403 0.642384 O\n0.262726 0.259418 0.569655 O\n0.308779 0.629655 0.547961 O\n0.089204 0.462597 0.857616 O\n0.422971 0.123369 0.271456 O\n0.737274 0.740582 0.430345 O\n0.637344 0.847389 0.167429 O\n0.772051 0.100656 0.802532 O\n0.362656 0.152611 0.832571 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.6528083959080697,
"density_atomic": 0.07202363391791008,
"volume": 555.3732549178308,
"volume_molar": 8.36133978863635,
"formula_full": "Ti4 P8 O28",
"formula_reduced": "TiP2O7",
"formula_anonymous": "AB2C7",
"energy": -326.8000862,
"energy_per_atom": -8.170002155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.5640862,
"band_gap": 2.4134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.623000Z",
"spacegroup": 14
},
{
"id": "mp-554928",
"created_at": "2022-09-04T14:40:04.022027Z",
"structure_string": "H48 C12 N4 F12\n1.0\n6.441549 0.000000 0.000000\n0.000000 9.900135 0.000000\n0.000000 0.000000 10.607568\nH C N F\n48 12 4 12\ndirect\n0.447591 0.374087 0.098623 H\n0.840805 0.140726 0.244500 H\n0.675770 0.625063 0.365100 H\n0.624833 0.750000 0.089557 H\n0.840805 0.359274 0.244500 H\n0.268506 0.462546 0.997866 H\n0.052409 0.374087 0.598623 H\n0.159195 0.640726 0.755500 H\n0.768506 0.537454 0.502134 H\n0.159195 0.859274 0.755500 H\n0.731494 0.962546 0.002134 H\n0.675770 0.874937 0.365100 H\n0.039206 0.158911 0.860818 H\n0.340805 0.640726 0.255500 H\n0.039206 0.341089 0.860818 H\n0.567119 0.250000 0.492124 H\n0.340805 0.859274 0.255500 H\n0.175770 0.374937 0.134900 H\n0.324230 0.374937 0.634900 H\n0.875167 0.750000 0.589557 H\n0.268506 0.037454 0.997866 H\n0.432881 0.750000 0.507876 H\n0.960794 0.658911 0.139182 H\n0.375167 0.250000 0.910443 H\n0.231494 0.037454 0.497866 H\n0.932881 0.250000 0.992124 H\n0.175770 0.125063 0.134900 H\n0.447591 0.125913 0.098623 H\n0.539206 0.658911 0.639182 H\n0.731494 0.537454 0.002134 H\n0.659195 0.359274 0.744500 H\n0.552409 0.874087 0.901377 H\n0.052409 0.125913 0.598623 H\n0.067119 0.750000 0.007876 H\n0.324230 0.125063 0.634900 H\n0.659195 0.140726 0.744500 H\n0.231494 0.462546 0.497866 H\n0.947591 0.874087 0.401377 H\n0.768506 0.962546 0.502134 H\n0.824230 0.625063 0.865100 H\n0.124833 0.250000 0.410443 H\n0.824230 0.874937 0.865100 H\n0.960794 0.841089 0.139182 H\n0.460794 0.341089 0.360818 H\n0.460794 0.158911 0.360818 H\n0.552409 0.625913 0.901377 H\n0.539206 0.841089 0.639182 H\n0.947591 0.625913 0.401377 H\n0.290619 0.125516 0.058837 C\n0.209381 0.374484 0.558837 C\n0.052828 0.250000 0.918824 C\n0.709381 0.625516 0.941163 C\n0.209381 0.125516 0.558837 C\n0.290619 0.374484 0.058837 C\n0.709381 0.874484 0.941163 C\n0.552828 0.750000 0.581176 C\n0.947172 0.750000 0.081176 C\n0.790619 0.625516 0.441163 C\n0.447172 0.250000 0.418824 C\n0.790619 0.874484 0.441163 C\n0.239327 0.250000 0.481291 N\n0.760673 0.750000 0.518709 N\n0.260673 0.250000 0.981291 N\n0.739327 0.750000 0.018709 N\n0.771439 0.065315 0.196344 F\n0.771439 0.434685 0.196344 F\n0.068358 0.750000 0.695185 F\n0.228561 0.934685 0.803656 F\n0.271439 0.934685 0.303656 F\n0.568358 0.250000 0.804815 F\n0.728561 0.065315 0.696344 F\n0.931642 0.250000 0.304815 F\n0.271439 0.565315 0.303656 F\n0.431642 0.750000 0.195185 F\n0.228561 0.565315 0.803656 F\n0.728561 0.434685 0.696344 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N",
"density": 1.169715876896568,
"density_atomic": 0.1123482562796492,
"volume": 676.4679979618577,
"volume_molar": 5.360244083370659,
"formula_full": "H48 C12 N4 F12",
"formula_reduced": "H12C3NF3",
"formula_anonymous": "AB3C3D12",
"energy": -386.9313276,
"energy_per_atom": -5.091201678947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.9433276,
"band_gap": 7.2423,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.001000Z",
"spacegroup": 62
},
{
"id": "mp-758824",
"created_at": "2022-09-04T14:40:13.232054Z",
"structure_string": "Li8 Mn8 P8 H16 O40\n1.0\n5.138600 0.000000 0.000000\n0.000000 10.430328 0.000000\n0.000000 0.000000 17.014208\nLi Mn P H O\n8 8 8 16 40\ndirect\n0.469849 0.176450 0.496168 Li\n0.530151 0.176450 0.996168 Li\n0.909793 0.396245 0.247804 Li\n0.090207 0.396245 0.747804 Li\n0.469849 0.676450 0.003832 Li\n0.530151 0.676450 0.503832 Li\n0.090207 0.896245 0.752196 Li\n0.909793 0.896245 0.252196 Li\n0.541389 0.149375 0.189936 Mn\n0.458611 0.149375 0.689936 Mn\n0.110386 0.420514 0.942164 Mn\n0.889614 0.420514 0.442164 Mn\n0.458611 0.649375 0.810064 Mn\n0.541389 0.649375 0.310064 Mn\n0.110386 0.920514 0.557836 Mn\n0.889614 0.920514 0.057836 Mn\n0.013095 0.226713 0.091842 P\n0.986905 0.226713 0.591842 P\n0.411428 0.345907 0.341424 P\n0.588572 0.345907 0.841424 P\n0.986905 0.726713 0.908158 P\n0.013095 0.726713 0.408158 P\n0.588572 0.845907 0.658576 P\n0.411428 0.845907 0.158576 P\n0.091157 0.005537 0.370748 H\n0.908843 0.005537 0.870748 H\n0.636342 0.050262 0.381541 H\n0.363658 0.050262 0.881541 H\n0.132225 0.108051 0.305802 H\n0.867775 0.108051 0.805802 H\n0.611182 0.448467 0.053281 H\n0.388818 0.448467 0.553281 H\n0.091157 0.505537 0.129252 H\n0.908843 0.505537 0.629252 H\n0.363658 0.550262 0.618459 H\n0.636342 0.550262 0.118459 H\n0.867775 0.608051 0.694198 H\n0.132225 0.608051 0.194198 H\n0.611182 0.948467 0.446719 H\n0.388818 0.948467 0.946719 H\n0.528447 0.026784 0.426906 O\n0.471553 0.026784 0.926906 O\n0.013016 0.038379 0.322364 O\n0.986984 0.038379 0.822364 O\n0.856470 0.118753 0.049120 O\n0.143530 0.118753 0.549120 O\n0.692871 0.192243 0.593737 O\n0.307129 0.192243 0.093737 O\n0.574005 0.217188 0.796587 O\n0.425995 0.217188 0.296587 O\n0.902274 0.241620 0.176617 O\n0.097726 0.241620 0.676617 O\n0.473780 0.329581 0.925945 O\n0.526220 0.329581 0.425945 O\n0.970087 0.353999 0.046669 O\n0.029913 0.353999 0.546669 O\n0.122256 0.388121 0.345580 O\n0.877744 0.388121 0.845580 O\n0.574966 0.450222 0.297665 O\n0.425034 0.450222 0.797665 O\n0.528447 0.526784 0.073094 O\n0.471553 0.526784 0.573094 O\n0.013016 0.538379 0.177636 O\n0.986984 0.538379 0.677636 O\n0.143530 0.618753 0.950880 O\n0.856470 0.618753 0.450880 O\n0.692871 0.692243 0.906263 O\n0.307129 0.692243 0.406263 O\n0.574005 0.717188 0.703413 O\n0.425995 0.717188 0.203413 O\n0.902274 0.741620 0.323383 O\n0.097726 0.741620 0.823383 O\n0.473780 0.829581 0.574055 O\n0.526220 0.829581 0.074055 O\n0.970087 0.853999 0.453331 O\n0.029913 0.853999 0.953331 O\n0.877744 0.888121 0.654420 O\n0.122256 0.888121 0.154420 O\n0.425034 0.950222 0.702335 O\n0.574966 0.950222 0.202335 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.5473532063814024,
"density_atomic": 0.08772744294635398,
"volume": 911.915329037011,
"volume_molar": 6.864603090828244,
"formula_full": "Li8 Mn8 P8 H16 O40",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -560.6129379199999,
"energy_per_atom": -7.007661723999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.78893792,
"band_gap": 3.7507,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.766000Z",
"spacegroup": 29
},
{
"id": "mp-1516351",
"created_at": "2022-09-04T14:40:18.294345Z",
"structure_string": "Ba1 Sr1 Dy1 V1 O6\n1.0\n-0.000000 -4.141503 -4.141503\n4.141503 0.000000 -4.141503\n4.141503 -4.141503 -0.000000\nBa Sr Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.730825 0.269175 0.269175 O\n0.269175 0.730825 0.730825 O\n0.730825 0.269175 0.730825 O\n0.269175 0.730825 0.269175 O\n0.730825 0.730825 0.269175 O\n0.269175 0.269175 0.730825 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"V",
"O"
],
"chemical_system": "Ba-Dy-O-Sr-V",
"density": 6.245962016245614,
"density_atomic": 0.07038758478475553,
"volume": 142.07050903337415,
"volume_molar": 8.555686032438308,
"formula_full": "Ba1 Sr1 Dy1 V1 O6",
"formula_reduced": "BaSrDyVO6",
"formula_anonymous": "ABCDE6",
"energy": -78.62343327,
"energy_per_atom": -7.8623433270000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.80143327,
"band_gap": 1.6306999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.630000Z",
"spacegroup": 216
},
{
"id": "mp-1032493",
"created_at": "2022-09-04T14:39:46.022136Z",
"structure_string": "Mg6 Zn1 Cd1 O8\n1.0\n8.683974 0.000000 0.000000\n-0.000000 4.379560 -0.000000\n-0.000000 0.000000 4.379560\nMg Zn Cd O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243291 0.000000 0.500000 Mg\n0.756709 -0.000000 0.500000 Mg\n0.243291 0.500000 -0.000000 Mg\n0.756709 0.500000 0.000000 Mg\n0.000000 -0.000000 -0.000000 Zn\n0.500000 -0.000000 -0.000000 Cd\n0.235197 0.000000 0.000000 O\n0.764803 -0.000000 -0.000000 O\n0.249333 0.500000 0.500000 O\n0.750667 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Zn",
"density": 4.502637881712696,
"density_atomic": 0.09605954098253275,
"volume": 166.56336097743173,
"volume_molar": 6.269175032904907,
"formula_full": "Mg6 Zn1 Cd1 O8",
"formula_reduced": "Mg6ZnCdO8",
"formula_anonymous": "ABC6D8",
"energy": -93.04034608,
"energy_per_atom": -5.81502163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.54434608,
"band_gap": 4.3162,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.960000Z",
"spacegroup": 123
},
{
"id": "mp-14493",
"created_at": "2022-09-04T14:40:38.608877Z",
"structure_string": "Na40 In8 O32\n1.0\n10.695863 0.000000 0.000000\n0.000000 10.830397 0.000000\n0.000000 0.000000 10.895295\nNa In O\n40 8 32\ndirect\n0.103300 0.119148 0.338559 Na\n0.603300 0.880852 0.161441 Na\n0.396700 0.619148 0.661441 Na\n0.896700 0.380852 0.838559 Na\n0.896700 0.880852 0.661441 Na\n0.396700 0.119148 0.838559 Na\n0.603300 0.380852 0.338559 Na\n0.103300 0.619148 0.161441 Na\n0.643319 0.886925 0.896635 Na\n0.143319 0.113075 0.603365 Na\n0.856681 0.386925 0.103365 Na\n0.356681 0.613075 0.396635 Na\n0.356681 0.113075 0.103365 Na\n0.856681 0.886925 0.396635 Na\n0.143319 0.613075 0.896635 Na\n0.643319 0.386925 0.603365 Na\n0.595008 0.624228 0.852711 Na\n0.095008 0.375772 0.647289 Na\n0.904992 0.124228 0.147289 Na\n0.404992 0.875772 0.352711 Na\n0.404992 0.375772 0.147289 Na\n0.904992 0.624228 0.352711 Na\n0.095008 0.875772 0.852711 Na\n0.595008 0.124228 0.647289 Na\n0.666103 0.106424 0.382777 Na\n0.166103 0.893576 0.117223 Na\n0.833897 0.606424 0.617223 Na\n0.333897 0.393576 0.882777 Na\n0.333897 0.893576 0.617223 Na\n0.833897 0.106424 0.882777 Na\n0.166103 0.393576 0.382777 Na\n0.666103 0.606424 0.117223 Na\n0.131949 0.849527 0.381685 Na\n0.631949 0.150473 0.118315 Na\n0.368051 0.349527 0.618315 Na\n0.868051 0.650473 0.881685 Na\n0.868051 0.150473 0.618315 Na\n0.368051 0.849527 0.881685 Na\n0.631949 0.650473 0.381685 Na\n0.131949 0.349527 0.118315 Na\n0.884655 0.352402 0.377909 In\n0.384655 0.647598 0.122091 In\n0.615345 0.852402 0.622091 In\n0.115345 0.147598 0.877909 In\n0.115345 0.647598 0.622091 In\n0.615345 0.352402 0.877909 In\n0.384655 0.147598 0.377909 In\n0.884655 0.852402 0.122091 In\n0.509620 0.747177 0.011852 O\n0.009620 0.252823 0.488148 O\n0.990380 0.247177 0.988148 O\n0.490380 0.752823 0.511852 O\n0.490380 0.252823 0.988148 O\n0.990380 0.747177 0.511852 O\n0.009620 0.752823 0.011852 O\n0.509620 0.247177 0.488148 O\n0.237589 0.515202 0.543679 O\n0.737589 0.484798 0.956321 O\n0.262411 0.015202 0.456321 O\n0.762411 0.984798 0.043679 O\n0.762411 0.484798 0.456321 O\n0.262411 0.515202 0.043679 O\n0.737589 0.984798 0.543679 O\n0.237589 0.015202 0.956321 O\n0.768019 0.252417 0.257022 O\n0.268019 0.747583 0.242978 O\n0.731981 0.752417 0.742978 O\n0.231981 0.247583 0.757022 O\n0.231981 0.747583 0.742978 O\n0.731981 0.252417 0.757022 O\n0.268019 0.247583 0.257022 O\n0.768019 0.752417 0.242978 O\n0.999402 0.456691 0.255873 O\n0.499402 0.543309 0.244127 O\n0.500598 0.956691 0.744127 O\n0.000598 0.043309 0.755873 O\n0.000598 0.543309 0.744127 O\n0.500598 0.456691 0.755873 O\n0.499402 0.043309 0.255873 O\n0.999402 0.956691 0.244127 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"In",
"O"
],
"chemical_system": "In-Na-O",
"density": 3.0919973698526357,
"density_atomic": 0.06338562622340939,
"volume": 1262.1157944867734,
"volume_molar": 9.500798712273227,
"formula_full": "Na40 In8 O32",
"formula_reduced": "Na5InO4",
"formula_anonymous": "AB4C5",
"energy": -368.0975836099999,
"energy_per_atom": -4.601219795124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.11358361,
"band_gap": 2.0415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.446000Z",
"spacegroup": 61
},
{
"id": "mp-18973",
"created_at": "2022-09-04T14:42:09.874086Z",
"structure_string": "Co4 Se8 O20\n1.0\n6.145400 0.000000 0.000000\n0.000000 6.980902 0.000000\n0.000000 0.000000 10.514198\nCo Se O\n4 8 20\ndirect\n0.750000 0.000000 0.064796 Co\n0.250000 0.500000 0.435204 Co\n0.250000 0.000000 0.935204 Co\n0.750000 0.500000 0.564796 Co\n0.464190 0.636658 0.153485 Se\n0.964190 0.863342 0.346515 Se\n0.535810 0.136658 0.346515 Se\n0.035810 0.363342 0.153485 Se\n0.964190 0.636658 0.846514 Se\n0.464190 0.863342 0.653486 Se\n0.035810 0.136658 0.653486 Se\n0.535810 0.363342 0.846514 Se\n0.750000 0.000000 0.435291 O\n0.250000 0.500000 0.064709 O\n0.250000 0.000000 0.564709 O\n0.750000 0.500000 0.935291 O\n0.052282 0.154764 0.066412 O\n0.552282 0.345236 0.433588 O\n0.947718 0.654764 0.433588 O\n0.447718 0.845236 0.066412 O\n0.947718 0.845236 0.933588 O\n0.447718 0.654764 0.566412 O\n0.052282 0.345236 0.566412 O\n0.552282 0.154764 0.933588 O\n0.670267 0.195645 0.210188 O\n0.170267 0.304355 0.289812 O\n0.329733 0.695645 0.289812 O\n0.829733 0.804355 0.210188 O\n0.329733 0.804355 0.789812 O\n0.829733 0.695645 0.710188 O\n0.670267 0.304355 0.710188 O\n0.170267 0.195645 0.789812 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Co",
"Se",
"O"
],
"chemical_system": "Co-O-Se",
"density": 4.371279525248614,
"density_atomic": 0.07094342144245598,
"volume": 451.06366946167117,
"volume_molar": 8.488652841313428,
"formula_full": "Co4 Se8 O20",
"formula_reduced": "CoSe2O5",
"formula_anonymous": "AB2C5",
"energy": -196.18883787,
"energy_per_atom": -6.1309011834375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.89683787,
"band_gap": 2.3763,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.177000Z",
"spacegroup": 60
}
]
}