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=12135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12133",
"results": [
{
"id": "mp-1073398",
"created_at": "2022-09-04T14:39:39.421241Z",
"structure_string": "Mg8 Si16\n1.0\n5.920828 0.000000 0.000000\n0.465717 6.730546 0.000000\n0.947862 2.508783 11.197386\nMg Si\n8 16\ndirect\n0.258021 0.174708 0.130196 Mg\n0.746460 0.181732 0.768428 Mg\n0.651001 0.662358 0.355765 Mg\n0.669639 0.724128 0.817135 Mg\n0.853348 0.113922 0.356169 Mg\n0.163340 0.934906 0.681171 Mg\n0.142556 0.762386 0.260522 Mg\n0.304677 0.311821 0.372105 Mg\n0.031884 0.528221 0.981831 Si\n0.606773 0.312951 0.540208 Si\n0.956599 0.725942 0.511451 Si\n0.366610 0.361047 0.886243 Si\n0.959484 0.462461 0.200982 Si\n0.345072 0.994878 0.897990 Si\n0.802868 0.994967 0.120953 Si\n0.447232 0.532610 0.674970 Si\n0.304653 0.900966 0.437026 Si\n0.702984 0.325777 0.001706 Si\n0.479140 0.832666 0.087463 Si\n0.043171 0.522360 0.711433 Si\n0.559943 0.474331 0.167953 Si\n0.007215 0.332731 0.557652 Si\n0.611287 0.935170 0.571362 Si\n0.966241 0.897230 0.940266 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3958304207143013,
"density_atomic": 0.05378508388445336,
"volume": 446.22036941616125,
"volume_molar": 11.196674477513842,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -94.98267114,
"energy_per_atom": -3.9576112974999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.11867114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.559000Z",
"spacegroup": 1
},
{
"id": "mp-1386418",
"created_at": "2022-09-04T14:39:39.455915Z",
"structure_string": "La1 Cr1 Re1 O6\n1.0\n5.478292 0.000000 0.000000\n-2.727896 4.754022 0.000000\n-0.016918 -3.158706 4.478386\nLa Cr Re O\n1 1 1 6\ndirect\n0.006329 0.244652 0.739681 La\n0.509109 0.999168 0.489681 Cr\n0.509693 0.498625 0.990096 Re\n0.454942 0.693843 0.746483 O\n0.001949 0.769492 0.717526 O\n0.016594 0.237044 0.271563 O\n0.524336 0.774893 0.206662 O\n0.504517 0.229978 0.766357 O\n0.554118 0.292067 0.230539 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"La",
"Cr",
"Re",
"O"
],
"chemical_system": "Cr-La-O-Re",
"density": 6.735637717859524,
"density_atomic": 0.07716398036021398,
"volume": 116.63472980510518,
"volume_molar": 7.804341782121231,
"formula_full": "La1 Cr1 Re1 O6",
"formula_reduced": "LaCrReO6",
"formula_anonymous": "ABCD6",
"energy": -26.4354976,
"energy_per_atom": -2.937277511111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.3144976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6393001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.701000Z",
"spacegroup": 1
},
{
"id": "mp-776212",
"created_at": "2022-09-04T14:39:39.463075Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.710719 0.000000 0.000000\n-2.894594 8.230518 0.000000\n-2.922550 -4.081949 7.141988\nHf N O\n16 16 8\ndirect\n0.970907 0.748756 0.725549 Hf\n0.501247 0.508792 0.510758 Hf\n0.781234 0.531673 0.244186 Hf\n0.712659 0.963417 0.748680 Hf\n0.259488 0.217910 0.961241 Hf\n0.249681 0.706321 0.463664 Hf\n0.995923 0.007856 0.497361 Hf\n0.535139 0.251330 0.783922 Hf\n0.472693 0.747466 0.213906 Hf\n0.002871 0.488927 0.992564 Hf\n0.741762 0.789155 0.028763 Hf\n0.748569 0.282004 0.539947 Hf\n0.293552 0.038570 0.252307 Hf\n0.214584 0.462986 0.750262 Hf\n0.502217 0.000379 0.012084 Hf\n0.030666 0.256859 0.286747 Hf\n0.538210 0.276341 0.047198 N\n0.990398 0.462201 0.230240 N\n0.507322 0.741003 0.466702 N\n0.742208 0.723846 0.771975 N\n0.225377 0.959762 0.967608 N\n0.267731 0.229671 0.723603 N\n0.008746 0.542924 0.771494 N\n0.489251 0.265067 0.533542 N\n0.732382 0.760026 0.271093 N\n0.465493 0.726603 0.949874 N\n0.773859 0.226022 0.764739 N\n0.239096 0.464175 0.016922 N\n0.950023 0.222076 0.482430 N\n0.542623 0.030641 0.272446 N\n0.273929 0.512204 0.544605 N\n0.773678 0.045116 0.032864 N\n0.449718 0.966137 0.723673 O\n0.050493 0.775653 0.520821 O\n0.040789 0.990925 0.267363 O\n0.729339 0.492078 0.451644 O\n0.258321 0.269439 0.227790 O\n0.958871 0.006867 0.728724 O\n0.219095 0.775489 0.235747 O\n0.759858 0.533331 0.984962 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.403401748739876,
"density_atomic": 0.07811954445989111,
"volume": 512.0357559245265,
"volume_molar": 7.708878490826257,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.48237162,
"energy_per_atom": -10.8370592905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.2103716200001,
"band_gap": 2.0726,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.127000Z",
"spacegroup": 1
},
{
"id": "mp-1223407",
"created_at": "2022-09-04T14:39:39.581858Z",
"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n7.243795 0.000000 0.000000\n0.173952 7.393288 0.000000\n3.089719 0.024231 12.714076\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.570717 0.500095 0.418475 K\n0.002255 0.067056 0.894086 Nb\n0.997937 0.933650 0.104894 Nb\n0.001117 0.067044 0.605845 Nb\n0.998563 0.933145 0.395777 Nb\n0.502270 0.500055 0.999083 Ag\n0.792007 0.387944 0.776442 P\n0.205583 0.614160 0.222854 P\n0.251533 0.106874 0.716584 S\n0.747581 0.894862 0.282693 S\n0.744730 0.108535 0.782861 S\n0.255603 0.891487 0.217324 S\n0.719472 0.083462 0.049495 S\n0.280944 0.916139 0.950214 S\n0.126426 0.857964 0.734068 S\n0.874106 0.142584 0.266796 S\n0.784753 0.827704 0.991120 S\n0.215830 0.171933 0.008330 S\n0.555138 0.544536 0.807395 S\n0.443091 0.455754 0.192011 S\n0.954849 0.415363 0.884332 S\n0.043842 0.583448 0.115589 S\n0.777313 0.829897 0.566418 S\n0.221801 0.168205 0.434292 S\n0.722498 0.087405 0.521602 S\n0.277026 0.911467 0.480434 S\n0.947243 0.417364 0.623685 S\n0.054373 0.581670 0.376999 S\n",
"nsites": 28,
"nelements": 5,
"elements": [
"K",
"Nb",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-K-Nb-P-S",
"density": 2.9797147830170765,
"density_atomic": 0.04112154778296484,
"volume": 680.9082223213247,
"volume_molar": 14.644732712358541,
"formula_full": "K1 Nb4 Ag1 P2 S20",
"formula_reduced": "KNb4Ag(PS10)2",
"formula_anonymous": "ABC2D4E20",
"energy": -165.58766815,
"energy_per_atom": -5.913845291071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.52766815,
"band_gap": 1.3531999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.697000Z",
"spacegroup": 1
},
{
"id": "mp-695515",
"created_at": "2022-09-04T14:39:39.508564Z",
"structure_string": "Na13 Zr8 Si9 P3 O48\n1.0\n9.192073 0.000000 0.000000\n-4.562073 7.984234 0.000000\n-4.468987 -2.623371 15.377122\nNa Zr Si P O\n13 8 9 3 48\ndirect\n0.296927 0.743416 0.798894 Na\n0.096437 0.366514 0.599006 Na\n0.998593 0.997788 0.502880 Na\n0.597768 0.481246 0.869020 Na\n0.302892 0.244085 0.293919 Na\n0.394012 0.010692 0.630459 Na\n0.011503 0.562228 0.011358 Na\n0.915761 0.170683 0.916120 Na\n0.601193 0.983358 0.370319 Na\n0.705375 0.750378 0.696569 Na\n0.384382 0.510060 0.122289 Na\n0.906697 0.642248 0.405780 Na\n0.714881 0.258058 0.195485 Na\n0.153545 0.072872 0.721747 Zr\n0.644874 0.823061 0.972761 Zr\n0.158004 0.575309 0.221217 Zr\n0.358825 0.686830 0.530491 Zr\n0.641918 0.317104 0.472874 Zr\n0.849138 0.425309 0.776986 Zr\n0.346831 0.175290 0.032379 Zr\n0.853186 0.930551 0.277160 Zr\n0.249403 0.413489 0.880726 Si\n0.039563 0.670203 0.622388 Si\n0.461990 0.375216 0.629220 Si\n0.537068 0.127404 0.874002 Si\n0.246271 0.912143 0.380670 Si\n0.041276 0.173806 0.123008 Si\n0.753399 0.087600 0.618656 Si\n0.465020 0.878189 0.130259 Si\n0.539441 0.625346 0.371825 Si\n0.960235 0.830727 0.877889 P\n0.960255 0.329553 0.376709 P\n0.752328 0.586785 0.119520 P\n0.114615 0.954861 0.958017 O\n0.999951 0.597158 0.711151 O\n0.070825 0.425918 0.856996 O\n0.262701 0.337603 0.972122 O\n0.111479 0.451613 0.458738 O\n0.423303 0.600734 0.887416 O\n0.234733 0.285073 0.804119 O\n0.065887 0.860024 0.624063 O\n0.001987 0.098208 0.211477 O\n0.430893 0.530413 0.601332 O\n0.273897 0.214856 0.633266 O\n0.479691 0.194794 0.945546 O\n0.783576 0.814742 0.877718 O\n0.066666 0.922047 0.359049 O\n0.377129 0.052546 0.779283 O\n0.623328 0.450017 0.722942 O\n0.223095 0.676590 0.623635 O\n0.513985 0.299149 0.557752 O\n0.262069 0.838918 0.472928 O\n0.723261 0.289615 0.868457 O\n0.569048 0.969334 0.897948 O\n0.419113 0.098405 0.385713 O\n0.228376 0.779556 0.305378 O\n0.940094 0.652935 0.877766 O\n0.056212 0.359809 0.124299 O\n0.762380 0.214029 0.694350 O\n0.581985 0.899817 0.613169 O\n0.445483 0.040295 0.104420 O\n0.279100 0.715285 0.134663 O\n0.737804 0.159781 0.526194 O\n0.484382 0.696612 0.443204 O\n0.783517 0.317857 0.373151 O\n0.377476 0.554100 0.277855 O\n0.625598 0.946364 0.224100 O\n0.932147 0.077452 0.643009 O\n0.234006 0.200777 0.126147 O\n0.517827 0.802523 0.058722 O\n0.727007 0.785778 0.366930 O\n0.568084 0.466258 0.395424 O\n0.995149 0.898633 0.793642 O\n0.937259 0.149755 0.377260 O\n0.767492 0.710868 0.191421 O\n0.588115 0.410005 0.115750 O\n0.877953 0.539280 0.536413 O\n0.729406 0.648081 0.031210 O\n0.915686 0.566932 0.143445 O\n0.001988 0.398343 0.293875 O\n0.881254 0.040219 0.037455 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1521861633427988,
"density_atomic": 0.07177335334376299,
"volume": 1128.5525369289269,
"volume_molar": 8.390496583260612,
"formula_full": "Na13 Zr8 Si9 P3 O48",
"formula_reduced": "Na13Zr8Si9(PO16)3",
"formula_anonymous": "A3B8C9D13E48",
"energy": -642.05900967,
"energy_per_atom": -7.9266544403703705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.08300967,
"band_gap": 4.418699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.965000Z",
"spacegroup": 1
},
{
"id": "mp-1074500",
"created_at": "2022-09-04T14:39:39.537514Z",
"structure_string": "Mg8 Si6\n1.0\n5.284410 0.000000 0.000000\n0.619590 6.760912 0.000000\n0.520773 2.839539 7.429665\nMg Si\n8 6\ndirect\n0.779140 0.262947 0.260111 Mg\n0.582269 0.064859 0.012857 Mg\n0.167815 0.416742 0.440515 Mg\n0.623140 0.439261 0.621640 Mg\n0.579409 0.648174 0.898546 Mg\n0.348310 0.933309 0.419008 Mg\n0.873827 0.010052 0.659695 Mg\n0.082113 0.765648 0.069072 Mg\n0.589429 0.658792 0.249180 Si\n0.272870 0.340313 0.119837 Si\n0.050779 0.231577 0.902526 Si\n0.872552 0.802330 0.408748 Si\n0.067563 0.605429 0.717294 Si\n0.360624 0.070686 0.720871 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2705363907292364,
"density_atomic": 0.05274205103845049,
"volume": 265.4428435062867,
"volume_molar": 11.418101195210788,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.44496461,
"energy_per_atom": -3.1746403292857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.87096461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.206000Z",
"spacegroup": 1
},
{
"id": "mp-1235424",
"created_at": "2022-09-04T14:39:39.540999Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n4.713204 -0.002043 0.011557\n-0.000304 4.720662 0.006910\n0.034889 0.015023 11.938978\nLi Fe O F\n1 8 14 2\ndirect\n0.008933 0.509648 0.695077 Li\n0.014043 0.999215 0.009960 Fe\n0.010109 0.001898 0.252624 Fe\n0.038383 0.026021 0.499665 Fe\n0.017307 0.003068 0.751677 Fe\n0.510988 0.501803 0.127064 Fe\n0.508877 0.497488 0.627621 Fe\n0.487081 0.531060 0.880193 Fe\n0.508542 0.497287 0.369279 Fe\n0.199297 0.809465 0.133269 O\n0.205196 0.803000 0.624545 O\n0.184294 0.821525 0.880429 O\n0.206019 0.815670 0.373830 O\n0.315849 0.318023 0.005259 O\n0.321091 0.308281 0.245962 O\n0.338468 0.319985 0.498808 O\n0.307035 0.315837 0.757159 O\n0.694301 0.699496 0.005563 O\n0.700697 0.691972 0.248752 O\n0.702417 0.701956 0.753080 O\n0.819842 0.191678 0.130582 O\n0.828673 0.199086 0.373864 O\n0.829842 0.210929 0.626510 O\n0.714574 0.709917 0.499252 F\n0.805917 0.210145 0.879974 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.47395195248567,
"density_atomic": 0.09411473811028448,
"volume": 265.6332100792203,
"volume_molar": 6.398722326510861,
"formula_full": "Li1 Fe8 O14 F2",
"formula_reduced": "LiFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -180.75176138,
"energy_per_atom": -7.2300704552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.16176138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.1169941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.350000Z",
"spacegroup": 1
},
{
"id": "mp-754320",
"created_at": "2022-09-04T14:39:39.556364Z",
"structure_string": "Li4 Mn2 P2 C2 O14\n1.0\n5.024292 0.000000 0.000000\n-0.009345 6.460194 0.000000\n-0.548878 -0.123339 8.431195\nLi Mn P C O\n4 2 2 2 14\ndirect\n0.744056 0.960914 0.265148 Li\n0.744150 0.532815 0.263693 Li\n0.254230 0.468563 0.732496 Li\n0.775482 0.235499 0.891885 Li\n0.192908 0.248232 0.336255 Mn\n0.809412 0.753957 0.675618 Mn\n0.266556 0.745480 0.416551 P\n0.718161 0.255553 0.584259 P\n0.290522 0.259236 0.044101 C\n0.725636 0.742152 0.959487 C\n0.040727 0.249485 0.069473 O\n0.656230 0.743968 0.100735 O\n0.458432 0.245066 0.174593 O\n0.157584 0.939806 0.327076 O\n0.157904 0.557548 0.313750 O\n0.834912 0.248978 0.416374 O\n0.577252 0.746509 0.434773 O\n0.415411 0.287369 0.553666 O\n0.159459 0.735524 0.584057 O\n0.789834 0.064545 0.683187 O\n0.841110 0.434168 0.690164 O\n0.544101 0.736292 0.836940 O\n0.387588 0.282888 0.911420 O\n0.968004 0.749266 0.918076 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7160027504058224,
"density_atomic": 0.08770042057079043,
"volume": 273.65889289695673,
"volume_molar": 6.866718221880157,
"formula_full": "Li4 Mn2 P2 C2 O14",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -180.4004888,
"energy_per_atom": -7.5166870333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.4464888,
"band_gap": 0.4036999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.595000Z",
"spacegroup": 1
},
{
"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-764971",
"created_at": "2022-09-04T14:39:39.636319Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.228105 0.000000 0.000000\n-0.099270 9.159065 0.000000\n-2.546529 -4.434294 10.174216\nLi Fe B O\n3 8 8 24\ndirect\n0.636631 0.972361 0.607696 Li\n0.100569 0.737144 0.835012 Li\n0.326253 0.001392 0.350423 Li\n0.638535 0.645731 0.617022 Fe\n0.396551 0.072236 0.124582 Fe\n0.837892 0.838396 0.370773 Fe\n0.106281 0.423427 0.869405 Fe\n0.889096 0.565704 0.122165 Fe\n0.152572 0.155578 0.618373 Fe\n0.353266 0.356512 0.374542 Fe\n0.602962 0.935146 0.869112 Fe\n0.652142 0.305204 0.616623 B\n0.390568 0.394108 0.119849 B\n0.857244 0.180192 0.365882 B\n0.104703 0.099210 0.869275 B\n0.142839 0.827057 0.633761 B\n0.885812 0.897541 0.123141 B\n0.336968 0.688829 0.372800 B\n0.608910 0.607916 0.877251 B\n0.152820 0.934487 0.145435 O\n0.303500 0.287826 0.168886 O\n0.200857 0.472457 0.066562 O\n0.474181 0.830236 0.396562 O\n0.462530 0.577394 0.413999 O\n0.572864 0.161453 0.325489 O\n0.921436 0.341912 0.679987 O\n0.646007 0.416594 0.123649 O\n0.786993 0.782264 0.155006 O\n0.007684 0.924994 0.580902 O\n0.020377 0.712522 0.656094 O\n0.707600 0.982793 0.068621 O\n0.269179 0.002297 0.919830 O\n0.997563 0.302386 0.361523 O\n0.979486 0.069024 0.406353 O\n0.217231 0.210886 0.837835 O\n0.345682 0.588627 0.869990 O\n0.069854 0.657649 0.313025 O\n0.424948 0.850721 0.672574 O\n0.526904 0.408303 0.564458 O\n0.519452 0.167825 0.601716 O\n0.788548 0.518600 0.921841 O\n0.712228 0.720468 0.838944 O\n0.840438 0.073784 0.851628 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1972879063345063,
"density_atomic": 0.088261653576168,
"volume": 487.1877905946083,
"volume_molar": 6.823054538404966,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.42476979,
"energy_per_atom": -7.963366739302327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.88876979,
"band_gap": 1.5276,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9788698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.313000Z",
"spacegroup": 1
},
{
"id": "mp-1176058",
"created_at": "2022-09-04T14:39:39.669435Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.836350 -0.127605 1.836388\n2.074209 9.906013 -2.307261\n-0.222621 -0.135473 5.878972\nLi Mn Co O\n9 2 5 16\ndirect\n0.501330 0.122502 0.936914 Li\n0.504010 0.378139 0.318193 Li\n0.503403 0.630610 0.685388 Li\n0.506061 0.865476 0.054739 Li\n0.501187 0.122701 0.438511 Li\n0.500138 0.382082 0.813054 Li\n0.493297 0.625935 0.197602 Li\n0.489743 0.866747 0.553334 Li\n0.002403 0.748315 0.626502 Li\n0.994569 0.998250 0.996495 Mn\n0.003536 0.250572 0.871598 Mn\n0.999118 0.251693 0.374839 Co\n0.004739 0.510389 0.748199 Co\n0.994217 0.749521 0.128457 Co\n0.998706 0.996595 0.499460 Co\n0.003294 0.504781 0.255626 Co\n0.235972 0.069907 0.746075 O\n0.208292 0.312449 0.093715 O\n0.247984 0.552632 0.471406 O\n0.228888 0.825675 0.868428 O\n0.199794 0.068250 0.224922 O\n0.243095 0.305782 0.606207 O\n0.230170 0.562276 0.983618 O\n0.217819 0.827154 0.350952 O\n0.766283 0.182920 0.133680 O\n0.785897 0.431001 0.511669 O\n0.761138 0.680252 0.914862 O\n0.753848 0.941639 0.261952 O\n0.794805 0.185700 0.651934 O\n0.773417 0.423106 0.007743 O\n0.768190 0.679354 0.389557 O\n0.784656 0.947592 0.784367 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.210053959058249,
"density_atomic": 0.11221459998521334,
"volume": 285.1678837175972,
"volume_molar": 5.366628549933383,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.26722056,
"energy_per_atom": -6.5083506425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.74922056,
"band_gap": 0.6199999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.939000Z",
"spacegroup": 1
},
{
"id": "mp-1099948",
"created_at": "2022-09-04T14:39:40.023772Z",
"structure_string": "K16 Na16 Nb4 W28 O80\n1.0\n0.031517 0.028096 11.594069\n11.785613 0.049324 0.031863\n-5.843092 15.494372 -5.775306\nK Na Nb W O\n16 16 4 28 80\ndirect\n0.300436 0.061816 0.110841 K\n0.302696 0.561278 0.109741 K\n0.803093 0.060541 0.110661 K\n0.799170 0.559490 0.108938 K\n0.205304 0.937584 0.392038 K\n0.186204 0.935717 0.879980 K\n0.700539 0.442641 0.394939 K\n0.694416 0.427260 0.881345 K\n0.697392 0.933886 0.390661 K\n0.055990 0.292731 0.111991 K\n0.054920 0.795910 0.107916 K\n0.549779 0.293771 0.108874 K\n0.551551 0.794535 0.106340 K\n0.453497 0.713203 0.395008 K\n0.441811 0.704360 0.880845 K\n0.941289 0.701514 0.878019 K\n0.293879 0.071036 0.601695 Na\n0.306013 0.566353 0.602998 Na\n0.799518 0.061045 0.597807 Na\n0.815345 0.564654 0.603458 Na\n0.202825 0.441569 0.406562 Na\n0.195069 0.426091 0.898384 Na\n0.704207 0.937473 0.897548 Na\n0.047345 0.275250 0.598630 Na\n0.052960 0.792956 0.605125 Na\n0.564092 0.286639 0.600523 Na\n0.554875 0.786521 0.601841 Na\n0.448983 0.210935 0.404952 Na\n0.438868 0.212983 0.895437 Na\n0.952842 0.220372 0.403657 Na\n0.943137 0.213413 0.899157 Na\n0.951434 0.716791 0.404871 Na\n0.123676 0.573917 0.742830 Nb\n0.604548 0.578120 0.742042 Nb\n0.322361 0.413190 0.744853 Nb\n0.346025 0.917688 0.742130 Nb\n0.001492 0.998125 0.995736 W\n0.012646 0.001205 0.501242 W\n0.000953 0.495446 0.997012 W\n0.015175 0.503946 0.503072 W\n0.499426 0.996810 0.993770 W\n0.514034 0.008389 0.508644 W\n0.498459 0.496610 0.993425 W\n0.516730 0.502836 0.508375 W\n0.251914 0.248109 0.997254 W\n0.262068 0.256332 0.506342 W\n0.248476 0.744832 0.992388 W\n0.265740 0.752733 0.506079 W\n0.749301 0.244378 0.993338 W\n0.764515 0.250111 0.502596 W\n0.750779 0.745847 0.993159 W\n0.765771 0.753966 0.507567 W\n0.106846 0.104971 0.260323 W\n0.069838 0.121772 0.747112 W\n0.099730 0.595084 0.257792 W\n0.598142 0.103606 0.255754 W\n0.596218 0.085871 0.745412 W\n0.597094 0.604857 0.250931 W\n0.349135 0.400305 0.261242 W\n0.364607 0.894035 0.249629 W\n0.851505 0.405070 0.251146 W\n0.876115 0.392751 0.743291 W\n0.856234 0.906422 0.249357 W\n0.838460 0.913636 0.743732 W\n0.127221 0.127813 0.487858 O\n0.118717 0.120842 0.986387 O\n0.132455 0.620650 0.488889 O\n0.118996 0.611898 0.980303 O\n0.629186 0.126947 0.492211 O\n0.616078 0.111147 0.975133 O\n0.634371 0.625171 0.498929 O\n0.618949 0.616047 0.981058 O\n0.130318 0.377875 0.005951 O\n0.148959 0.391075 0.521292 O\n0.127617 0.873153 0.000953 O\n0.144586 0.880823 0.517958 O\n0.623792 0.370013 0.997364 O\n0.652016 0.389013 0.527373 O\n0.628661 0.874112 0.997265 O\n0.648395 0.889053 0.527862 O\n0.384398 0.130188 0.498941 O\n0.372746 0.117868 0.985670 O\n0.383290 0.619626 0.496585 O\n0.367301 0.614723 0.982512 O\n0.880568 0.119426 0.483646 O\n0.869218 0.115967 0.983551 O\n0.885154 0.623414 0.493897 O\n0.870139 0.615894 0.984551 O\n0.378544 0.377720 0.002559 O\n0.401814 0.390201 0.528962 O\n0.377675 0.875291 0.002086 O\n0.400176 0.891837 0.529614 O\n0.881592 0.376853 0.008701 O\n0.899775 0.385012 0.520746 O\n0.875769 0.875427 0.000382 O\n0.896259 0.882687 0.519986 O\n0.066463 0.077802 0.135718 O\n0.079706 0.096381 0.632695 O\n0.068250 0.586265 0.140632 O\n0.095134 0.609238 0.642120 O\n0.569403 0.076073 0.132756 O\n0.592783 0.117638 0.643870 O\n0.574117 0.582976 0.130718 O\n0.591457 0.619076 0.646559 O\n0.448808 0.394515 0.373007 O\n0.419201 0.408278 0.852911 O\n0.442163 0.926601 0.373564 O\n0.429578 0.909078 0.851067 O\n0.953904 0.402451 0.365920 O\n0.937228 0.394635 0.861176 O\n0.949639 0.901225 0.364817 O\n0.937117 0.912320 0.856989 O\n0.318838 0.306090 0.138171 O\n0.314242 0.288093 0.643244 O\n0.315113 0.798322 0.130623 O\n0.344537 0.784209 0.645803 O\n0.819686 0.294409 0.135625 O\n0.842120 0.263641 0.634723 O\n0.823889 0.796768 0.134289 O\n0.844205 0.782771 0.644867 O\n0.207285 0.226035 0.369055 O\n0.194244 0.200663 0.861613 O\n0.210366 0.706703 0.368452 O\n0.187490 0.695033 0.850865 O\n0.701691 0.215082 0.365949 O\n0.697203 0.199773 0.855815 O\n0.699804 0.704057 0.369174 O\n0.680969 0.699101 0.849518 O\n0.449129 0.072187 0.273120 O\n0.420053 0.065865 0.742435 O\n0.446514 0.536707 0.253205 O\n0.443711 0.530651 0.735034 O\n0.954441 0.071013 0.276425 O\n0.904886 0.075870 0.748348 O\n0.944476 0.567845 0.272134 O\n0.946804 0.535095 0.733196 O\n0.195211 0.450166 0.274082 O\n0.150269 0.404158 0.745475 O\n0.203670 0.959807 0.246391 O\n0.185323 0.935367 0.732190 O\n0.692864 0.454683 0.250233 O\n0.701796 0.447269 0.734849 O\n0.698189 0.959157 0.246395 O\n0.665808 0.929806 0.746652 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 6.096687948969922,
"density_atomic": 0.06784692687058091,
"volume": 2122.424797141988,
"volume_molar": 8.876070056182986,
"formula_full": "K16 Na16 Nb4 W28 O80",
"formula_reduced": "K4Na4NbW7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1113.5872885,
"energy_per_atom": -7.733245059027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -934.3632885,
"band_gap": 0.6581000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.975000Z",
"spacegroup": 1
}
]
}