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=54",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=52",
"results": [
{
"id": "mp-1031339",
"created_at": "2022-09-04T14:40:02.321823Z",
"structure_string": "K1 Mg6 Ti1 O8\n1.0\n8.801202 -0.000000 0.000000\n0.000000 4.413990 0.000000\n0.000000 0.000000 4.413990\nK Mg Ti O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256886 0.000000 0.500000 Mg\n0.743114 -0.000000 0.500000 Mg\n0.256886 0.500000 -0.000000 Mg\n0.743114 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.243146 -0.000000 -0.000000 O\n0.756854 0.000000 0.000000 O\n0.275630 0.500000 0.500000 O\n0.724370 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Mg",
"Ti",
"O"
],
"chemical_system": "K-Mg-O-Ti",
"density": 3.493811841388071,
"density_atomic": 0.09330723155987672,
"volume": 171.47652687275956,
"volume_molar": 6.454098636648005,
"formula_full": "K1 Mg6 Ti1 O8",
"formula_reduced": "KMg6TiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.95512687,
"energy_per_atom": -6.309695429375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.45912687,
"band_gap": 0.2024999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.323000Z",
"spacegroup": 123
},
{
"id": "mp-1198938",
"created_at": "2022-09-04T14:40:02.383160Z",
"structure_string": "V4 H4 Se4 O26\n1.0\n0.000000 -6.347760 0.000000\n-5.635824 3.173880 -7.863410\n10.572658 0.000000 -0.787888\nV H Se O\n4 4 4 26\ndirect\n0.645765 0.249508 0.907465 V\n0.896255 0.750492 0.592535 V\n0.354236 0.750492 0.092535 V\n0.103744 0.249508 0.407465 V\n0.832519 0.565210 0.058708 H\n0.767309 0.434790 0.441292 H\n0.167481 0.434790 0.941292 H\n0.232691 0.565210 0.558708 H\n0.072449 0.104688 0.891443 Se\n0.467761 0.895312 0.608557 Se\n0.927551 0.895312 0.108557 Se\n0.532239 0.104688 0.391443 Se\n0.977503 0.256768 0.912768 O\n0.220735 0.743232 0.587232 O\n0.022497 0.743232 0.087232 O\n0.779265 0.256768 0.412768 O\n0.564511 0.005605 0.798498 O\n0.058905 0.994395 0.701502 O\n0.435489 0.994395 0.201502 O\n0.941095 0.005605 0.298498 O\n0.353646 0.226435 0.958680 O\n0.627211 0.773565 0.541320 O\n0.646354 0.773565 0.041320 O\n0.372789 0.226435 0.458680 O\n0.764160 0.460020 0.054661 O\n0.804140 0.539980 0.445339 O\n0.235840 0.539980 0.945339 O\n0.195860 0.460020 0.554661 O\n0.723752 0.186370 0.063094 O\n0.037382 0.813630 0.436906 O\n0.276248 0.813630 0.936906 O\n0.962618 0.186370 0.563094 O\n0.621369 0.252891 0.756660 O\n0.868478 0.747109 0.743340 O\n0.378631 0.747109 0.243340 O\n0.131522 0.252891 0.256660 O\n0.620697 0.500000 0.250000 O\n0.379303 0.500000 0.750000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"V",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se-V",
"density": 2.806655405011768,
"density_atomic": 0.06835500867137845,
"volume": 555.9212227254288,
"volume_molar": 8.81009435453643,
"formula_full": "V4 H4 Se4 O26",
"formula_reduced": "V2H2Se2O13",
"formula_anonymous": "A2B2C2D13",
"energy": -233.3455651,
"energy_per_atom": -6.140672765789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.6835651,
"band_gap": 0.1020999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.147000Z",
"spacegroup": 15
},
{
"id": "mp-1026431",
"created_at": "2022-09-04T14:40:02.515825Z",
"structure_string": "Mg14 Bi1 B1\n1.0\n6.322396 -0.000000 -0.000000\n-3.161198 5.475355 0.000000\n-0.000000 0.000000 10.170496\nMg Bi B\n14 1 1\ndirect\n0.160167 0.830083 0.125000 Mg\n0.169152 0.834576 0.625000 Mg\n0.669917 0.339833 0.125000 Mg\n0.665424 0.330848 0.625000 Mg\n0.669917 0.830083 0.125000 Mg\n0.665424 0.834576 0.625000 Mg\n0.331892 0.168108 0.358239 Mg\n0.331892 0.168108 0.891761 Mg\n0.331892 0.663785 0.358239 Mg\n0.331892 0.663785 0.891761 Mg\n0.836215 0.168108 0.358239 Mg\n0.836215 0.168108 0.891761 Mg\n0.833333 0.666667 0.377224 Mg\n0.833333 0.666667 0.872776 Mg\n0.166667 0.333333 0.625000 Bi\n0.166667 0.333333 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"B"
],
"chemical_system": "B-Bi-Mg",
"density": 2.641487922389996,
"density_atomic": 0.045444766134483894,
"volume": 352.07574735122375,
"volume_molar": 13.251560679570416,
"formula_full": "Mg14 Bi1 B1",
"formula_reduced": "Mg14BiB",
"formula_anonymous": "ABC14",
"energy": -30.27496929,
"energy_per_atom": -1.892185580625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.27496929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.333000Z",
"spacegroup": 187
},
{
"id": "mp-1228084",
"created_at": "2022-09-04T14:40:02.569048Z",
"structure_string": "Ba4 Sc2 Cu2 O9\n1.0\n0.000000 4.224512 8.023678\n4.156896 0.000000 8.023678\n4.156896 4.224512 0.000000\nBa Sc Cu O\n4 2 2 9\ndirect\n0.877965 0.388240 0.122035 Ba\n0.388240 0.877965 0.611760 Ba\n0.611760 0.122035 0.388240 Ba\n0.122035 0.611760 0.877965 Ba\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.726516 0.273484 0.726516 Cu\n0.273484 0.726516 0.273484 Cu\n0.874804 0.349023 0.650977 O\n0.349023 0.874804 0.125196 O\n0.650977 0.125196 0.874804 O\n0.125196 0.650977 0.349023 O\n0.747602 0.747602 0.252398 O\n0.252398 0.252398 0.747602 O\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ba",
"Sc",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sc",
"density": 5.3639844538120185,
"density_atomic": 0.06032533285187535,
"volume": 281.8053245017697,
"volume_molar": 9.982772535689023,
"formula_full": "Ba4 Sc2 Cu2 O9",
"formula_reduced": "Ba4Sc2Cu2O9",
"formula_anonymous": "A2B2C4D9",
"energy": -120.82844127,
"energy_per_atom": -7.10755536882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.64544127,
"band_gap": 0.5834000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1432562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.127000Z",
"spacegroup": 69
},
{
"id": "mp-863710",
"created_at": "2022-09-04T14:40:02.630151Z",
"structure_string": "K1 Ac1 Te2\n1.0\n0.000000 4.109331 4.109331\n4.109331 0.000000 4.109331\n4.109331 4.109331 0.000000\nK Ac Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Te\n0.250000 0.250000 0.250000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Ac",
"Te"
],
"chemical_system": "Ac-K-Te",
"density": 6.2372339950822075,
"density_atomic": 0.02882150283967752,
"volume": 138.78526814685543,
"volume_molar": 20.894610504867693,
"formula_full": "K1 Ac1 Te2",
"formula_reduced": "KAcTe2",
"formula_anonymous": "ABC2",
"energy": -17.54962827,
"energy_per_atom": -4.3874070675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.70562827,
"band_gap": 0.8620999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.116000Z",
"spacegroup": 225
},
{
"id": "mp-1203568",
"created_at": "2022-09-04T14:40:02.207087Z",
"structure_string": "Ti4 P8 S32 Cl8\n1.0\n13.041097 0.000000 0.000000\n0.000000 7.178380 0.000000\n0.000000 6.978907 16.116959\nTi P S Cl\n4 8 32 8\ndirect\n0.255718 0.181217 0.533249 Ti\n0.244282 0.181217 0.033249 Ti\n0.744282 0.818783 0.466751 Ti\n0.755718 0.818783 0.966751 Ti\n0.090208 0.941154 0.662877 P\n0.409792 0.941154 0.162877 P\n0.909792 0.058846 0.337123 P\n0.590208 0.058846 0.837123 P\n0.854219 0.765079 0.632073 P\n0.645781 0.765079 0.132073 P\n0.145781 0.234921 0.367927 P\n0.354219 0.234921 0.867927 P\n0.934096 0.026958 0.630583 S\n0.565904 0.026958 0.130583 S\n0.065904 0.973042 0.369417 S\n0.434096 0.973042 0.869417 S\n0.161710 0.836892 0.587949 S\n0.338290 0.836892 0.087949 S\n0.838290 0.163108 0.412051 S\n0.661710 0.163108 0.912051 S\n0.159307 0.200222 0.653373 S\n0.340693 0.200222 0.153373 S\n0.840693 0.799778 0.346627 S\n0.659307 0.799778 0.846627 S\n0.083938 0.733194 0.789221 S\n0.416062 0.733194 0.289221 S\n0.916062 0.266806 0.210779 S\n0.583938 0.266806 0.710779 S\n0.011763 0.501794 0.768527 S\n0.488237 0.501794 0.268527 S\n0.988237 0.498206 0.231473 S\n0.511763 0.498206 0.731473 S\n0.856134 0.557847 0.758688 S\n0.643866 0.557847 0.258688 S\n0.143866 0.442153 0.241312 S\n0.356134 0.442153 0.741312 S\n0.711874 0.874631 0.596841 S\n0.788126 0.874631 0.096841 S\n0.288126 0.125369 0.403159 S\n0.211874 0.125369 0.903159 S\n0.904327 0.648901 0.553445 S\n0.595673 0.648901 0.053445 S\n0.095673 0.351099 0.446555 S\n0.404327 0.351099 0.946555 S\n0.404116 0.015102 0.576941 Cl\n0.095884 0.015102 0.076941 Cl\n0.595884 0.984898 0.423059 Cl\n0.904116 0.984898 0.923059 Cl\n0.317853 0.487635 0.516266 Cl\n0.182147 0.487635 0.016266 Cl\n0.682147 0.512365 0.483734 Cl\n0.817853 0.512365 0.983734 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ti",
"P",
"S",
"Cl"
],
"chemical_system": "Cl-P-S-Ti",
"density": 1.9248895901159138,
"density_atomic": 0.03446511028809734,
"volume": 1508.7721920901095,
"volume_molar": 17.473150991423843,
"formula_full": "Ti4 P8 S32 Cl8",
"formula_reduced": "TiP2(S4Cl)2",
"formula_anonymous": "AB2C2D8",
"energy": -271.9421389,
"energy_per_atom": -5.229656517307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.9341389,
"band_gap": 1.8109,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.636000Z",
"spacegroup": 14
},
{
"id": "mp-1221360",
"created_at": "2022-09-04T14:40:02.378672Z",
"structure_string": "Na2 Nb2 W2 O13\n1.0\n-3.726349 3.734726 5.232851\n3.726349 -3.734726 5.232851\n3.726349 3.734726 -5.232851\nNa Nb W O\n2 2 2 13\ndirect\n0.127719 0.373940 0.753778 Na\n0.620162 0.373940 0.246222 Na\n0.125098 0.377351 0.252252 Nb\n0.125098 0.872846 0.747748 Nb\n0.623497 0.873795 0.749702 W\n0.124093 0.873795 0.250298 W\n0.438987 0.937045 0.873598 O\n0.438987 0.565389 0.501943 O\n0.428242 0.928242 0.500000 O\n0.063446 0.565389 0.126402 O\n0.063446 0.937044 0.498057 O\n0.051489 0.551489 0.500000 O\n0.806507 0.809803 0.629249 O\n0.806507 0.177258 0.996703 O\n0.811474 0.811474 0.000000 O\n0.180555 0.177258 0.370751 O\n0.180555 0.809803 0.003297 O\n0.190729 0.190729 0.000000 O\n0.543409 0.543409 0.000000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "Na-Nb-O-W",
"density": 4.602903837745132,
"density_atomic": 0.06522483188034953,
"volume": 291.30009924524137,
"volume_molar": 9.23289579503586,
"formula_full": "Na2 Nb2 W2 O13",
"formula_reduced": "Na2Nb2W2O13",
"formula_anonymous": "A2B2C2D13",
"energy": -156.76713931,
"energy_per_atom": -8.250902068947369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.96013931,
"band_gap": 0.2081,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.908000Z",
"spacegroup": 44
},
{
"id": "mp-782820",
"created_at": "2022-09-04T14:40:02.383889Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.834752 0.000000 0.000000\n-2.808906 8.422696 0.000000\n-1.581158 -2.100671 10.097793\nLi Mn B O\n10 12 12 36\ndirect\n0.810299 0.097670 0.795391 Li\n0.466023 0.488765 0.768872 Li\n0.224157 0.234811 0.519987 Li\n0.832246 0.541289 0.554437 Li\n0.561639 0.839532 0.544667 Li\n0.591253 0.292068 0.309156 Li\n0.973747 0.985366 0.272807 Li\n0.343527 0.048357 0.065301 Li\n0.066881 0.348455 0.044811 Li\n0.718299 0.741701 0.020634 Li\n0.185692 0.164339 0.824862 Mn\n0.837756 0.484546 0.841084 Mn\n0.471254 0.851236 0.837639 Mn\n0.587067 0.224039 0.595818 Mn\n0.216256 0.601358 0.588552 Mn\n0.935707 0.923437 0.574275 Mn\n0.340088 0.952357 0.350403 Mn\n0.992507 0.350344 0.332165 Mn\n0.681738 0.679307 0.315771 Mn\n0.089499 0.729450 0.087082 Mn\n0.727490 0.106772 0.085469 Mn\n0.435277 0.429584 0.070857 Mn\n0.540432 0.210308 0.873127 B\n0.209417 0.532066 0.867557 B\n0.738493 0.749889 0.747663 B\n0.965535 0.293310 0.627259 B\n0.287168 0.949714 0.615922 B\n0.500020 0.500193 0.502179 B\n0.047926 0.711813 0.384574 B\n0.710340 0.042040 0.371911 B\n0.250304 0.232837 0.251151 B\n0.794887 0.465897 0.125321 B\n0.460753 0.801541 0.126138 B\n0.996639 0.007561 0.007415 B\n0.999672 0.126069 0.931533 O\n0.422357 0.200191 0.948353 O\n0.090519 0.532638 0.939672 O\n0.295843 0.428553 0.881384 O\n0.626799 0.103537 0.876911 O\n0.573886 0.324635 0.793315 O\n0.248983 0.639177 0.781810 O\n0.626799 0.717710 0.830809 O\n0.052798 0.190013 0.631506 O\n0.836856 0.277978 0.691330 O\n0.173876 0.954625 0.688870 O\n0.827425 0.650466 0.725636 O\n0.328086 0.058919 0.530281 O\n0.755654 0.882342 0.685132 O\n0.367733 0.836501 0.621930 O\n0.376477 0.464059 0.574947 O\n0.003348 0.417581 0.554258 O\n0.577687 0.016741 0.436812 O\n0.595827 0.401114 0.488612 O\n0.139324 0.610942 0.402651 O\n0.532393 0.633828 0.445915 O\n0.134251 0.204443 0.330943 O\n0.915407 0.698483 0.442201 O\n0.095117 0.829100 0.307716 O\n0.745377 0.165884 0.302847 O\n0.359932 0.148114 0.254673 O\n0.802123 0.942655 0.382246 O\n0.252926 0.341118 0.168862 O\n0.668939 0.451709 0.193449 O\n0.339553 0.796392 0.198867 O\n0.543825 0.693905 0.130051 O\n0.885348 0.362839 0.134354 O\n0.111292 0.933180 0.010337 O\n0.831755 0.582534 0.047631 O\n0.491151 0.915592 0.047181 O\n0.876254 0.966720 0.082637 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.169862612273143,
"density_atomic": 0.09315927229907174,
"volume": 751.4013181133178,
"volume_molar": 6.4643492927541955,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.54727145,
"energy_per_atom": -8.007818163571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.79927145,
"band_gap": 0.4107999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0043126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.996000Z",
"spacegroup": 1
},
{
"id": "mp-16165",
"created_at": "2022-09-04T14:40:02.395160Z",
"structure_string": "Ho12 Si12 O40 F4\n1.0\n11.226481 0.000000 0.000000\n0.000000 7.365891 0.000000\n0.000000 6.040119 10.353314\nHo Si O F\n12 12 40 4\ndirect\n0.469232 0.744090 0.018274 Ho\n0.969232 0.255910 0.481726 Ho\n0.530768 0.255910 0.981726 Ho\n0.030768 0.744090 0.518274 Ho\n0.229161 0.596027 0.310873 Ho\n0.729161 0.403973 0.189127 Ho\n0.770839 0.403973 0.689127 Ho\n0.270839 0.596027 0.810873 Ho\n0.098471 0.805594 0.996815 Ho\n0.598471 0.194406 0.503185 Ho\n0.901529 0.194406 0.003185 Ho\n0.401529 0.805594 0.496815 Ho\n0.463432 0.286315 0.708435 Si\n0.755757 0.876022 0.890118 Si\n0.744243 0.876022 0.390118 Si\n0.244243 0.123978 0.109882 Si\n0.413819 0.285151 0.240592 Si\n0.913819 0.714849 0.259408 Si\n0.586181 0.714849 0.759408 Si\n0.086181 0.285151 0.740592 Si\n0.036568 0.286315 0.208435 Si\n0.536568 0.713685 0.291565 Si\n0.255757 0.123978 0.609882 Si\n0.963432 0.713685 0.791565 Si\n0.090626 0.657829 0.869982 O\n0.590626 0.342171 0.630018 O\n0.909374 0.342171 0.130018 O\n0.409374 0.657829 0.369982 O\n0.478232 0.103909 0.862099 O\n0.978232 0.896091 0.637901 O\n0.521768 0.896091 0.137901 O\n0.021768 0.103909 0.362099 O\n0.103917 0.495957 0.191368 O\n0.603917 0.504043 0.308632 O\n0.896083 0.504043 0.808632 O\n0.396083 0.495957 0.691368 O\n0.392120 0.199143 0.621480 O\n0.892120 0.800857 0.878520 O\n0.607880 0.800857 0.378520 O\n0.107880 0.199143 0.121480 O\n0.356772 0.514331 0.197345 O\n0.274406 0.896322 0.620652 O\n0.725594 0.103678 0.379348 O\n0.225594 0.896322 0.120652 O\n0.181025 0.287511 0.481447 O\n0.681025 0.712489 0.018553 O\n0.818975 0.712489 0.518553 O\n0.318975 0.287511 0.981447 O\n0.178390 0.115693 0.730684 O\n0.678390 0.884307 0.769316 O\n0.821610 0.884307 0.269316 O\n0.321610 0.115693 0.230684 O\n0.024510 0.648893 0.363494 O\n0.524510 0.351107 0.136506 O\n0.975490 0.351107 0.636506 O\n0.475490 0.648893 0.863494 O\n0.049749 0.148270 0.892218 O\n0.549749 0.851730 0.607782 O\n0.950251 0.851730 0.107782 O\n0.450251 0.148270 0.392218 O\n0.143228 0.514331 0.697345 O\n0.643228 0.485669 0.802655 O\n0.856772 0.485669 0.302655 O\n0.774406 0.103678 0.879348 O\n0.714365 0.243533 0.059366 F\n0.214365 0.756467 0.440634 F\n0.785635 0.243533 0.559366 F\n0.285635 0.756467 0.940634 F\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ho",
"Si",
"O",
"F"
],
"chemical_system": "F-Ho-O-Si",
"density": 5.881022136050816,
"density_atomic": 0.07942561630439877,
"volume": 856.1469606907414,
"volume_molar": 7.582113983126223,
"formula_full": "Ho12 Si12 O40 F4",
"formula_reduced": "Ho3Si3O10F",
"formula_anonymous": "AB3C3D10",
"energy": -578.96986768,
"energy_per_atom": -8.51426276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.64186768,
"band_gap": 5.1282,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.720000Z",
"spacegroup": 14
},
{
"id": "mp-772295",
"created_at": "2022-09-04T14:40:02.440776Z",
"structure_string": "Tm2 Cl2 O2\n1.0\n9.496192 -1.877770 0.000000\n9.496192 1.877770 0.000000\n9.124883 0.000000 3.231129\nTm Cl O\n2 2 2\ndirect\n0.283409 0.283409 0.283409 Tm\n0.716591 0.716591 0.716591 Tm\n0.110901 0.110901 0.110901 Cl\n0.889099 0.889099 0.889099 Cl\n0.363097 0.363097 0.363097 O\n0.636903 0.636903 0.636903 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"Cl",
"O"
],
"chemical_system": "Cl-O-Tm",
"density": 6.351672857559149,
"density_atomic": 0.05206850092604705,
"volume": 115.23281625721867,
"volume_molar": 11.565803994536454,
"formula_full": "Tm2 Cl2 O2",
"formula_reduced": "TmClO",
"formula_anonymous": "ABC",
"energy": -44.05073715,
"energy_per_atom": -7.341789525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.44873715,
"band_gap": 4.5304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.463000Z",
"spacegroup": 166
},
{
"id": "mp-27980",
"created_at": "2022-09-04T14:40:02.453019Z",
"structure_string": "U1 O2 F2\n1.0\n5.765910 -2.122855 0.000000\n5.765910 2.122855 0.000000\n4.984331 0.000000 3.592865\nU O F\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.105211 0.105211 0.105211 O\n0.894789 0.894789 0.894789 O\n0.339408 0.339408 0.339408 F\n0.660592 0.660592 0.660592 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"O",
"F"
],
"chemical_system": "F-O-U",
"density": 5.815342484577337,
"density_atomic": 0.05684744096206508,
"volume": 87.95470676220157,
"volume_molar": 10.593512492530033,
"formula_full": "U1 O2 F2",
"formula_reduced": "U(OF)2",
"formula_anonymous": "AB2C2",
"energy": -43.38986579,
"energy_per_atom": -8.677973158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.09186579,
"band_gap": 2.1045000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.839000Z",
"spacegroup": 166
},
{
"id": "mp-673839",
"created_at": "2022-09-04T14:39:59.455789Z",
"structure_string": "Mg12 V8 O24\n1.0\n5.942931 0.000000 0.000000\n-2.942814 5.320459 0.000000\n-0.155233 -0.361469 15.148407\nMg V O\n12 8 24\ndirect\n0.685885 0.866737 0.859766 Mg\n0.544736 0.579094 0.008715 Mg\n0.009117 0.507747 0.624246 Mg\n0.674452 0.341926 0.828377 Mg\n0.357623 0.211973 0.194879 Mg\n0.199916 0.903804 0.335686 Mg\n0.995050 0.995412 0.503253 Mg\n0.652591 0.816519 0.688143 Mg\n0.332506 0.673382 0.170552 Mg\n0.960570 0.426004 0.369147 Mg\n0.838477 0.671954 0.170867 Mg\n0.274870 0.070016 0.019200 Mg\n0.172394 0.345549 0.828359 V\n0.490855 0.990852 0.501692 V\n0.343323 0.170892 0.665024 V\n0.170502 0.833730 0.830519 V\n0.657611 0.817960 0.331880 V\n0.490880 0.488041 0.494769 V\n0.994065 0.482482 0.000896 V\n0.829450 0.160630 0.167026 V\n0.332286 0.669093 0.916157 O\n0.840830 0.663344 0.919421 O\n0.011952 0.514293 0.759067 O\n0.870241 0.213462 0.907676 O\n0.641583 0.321190 0.583912 O\n0.491426 0.490518 0.753997 O\n0.337896 0.179158 0.899677 O\n0.193438 0.331464 0.580289 O\n0.501584 0.996553 0.758372 O\n0.328589 0.155333 0.432230 O\n0.187435 0.865205 0.586319 O\n0.002785 0.996543 0.756336 O\n0.791413 0.105867 0.421617 O\n0.001374 0.006716 0.247241 O\n0.654253 0.814416 0.563411 O\n0.829391 0.672257 0.410001 O\n0.499792 0.999287 0.250503 O\n0.668266 0.843467 0.098977 O\n0.329288 0.676405 0.410744 O\n0.522718 0.543037 0.245178 O\n0.132842 0.773567 0.086386 O\n0.997690 0.493382 0.240078 O\n0.177870 0.330602 0.079247 O\n0.646852 0.323469 0.083497 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.7551908492291903,
"density_atomic": 0.09186200553183836,
"volume": 478.9793097294189,
"volume_molar": 6.555638237086813,
"formula_full": "Mg12 V8 O24",
"formula_reduced": "Mg3V2O6",
"formula_anonymous": "A2B3C6",
"energy": -330.32639696,
"energy_per_atom": -7.507418112727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.23839696,
"band_gap": 1.1945999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.931000Z",
"spacegroup": 1
}
]
}