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=volume&page=11511",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11509",
"results": [
{
"id": "mp-559047",
"created_at": "2022-09-04T14:40:20.903770Z",
"structure_string": "Rb10 Ce2 Cu4 N24 O48\n1.0\n10.986768 0.000000 0.000000\n0.000000 10.986768 0.000000\n0.000000 0.000000 10.986768\nRb Ce Cu N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 Rb\n0.250000 0.750000 0.250000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.750000 0.250000 0.250000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.259030 0.255638 0.443417 N\n0.556583 0.740970 0.255638 N\n0.443417 0.740970 0.744362 N\n0.255638 0.556583 0.740970 N\n0.740970 0.744362 0.443417 N\n0.755638 0.056583 0.759030 N\n0.056583 0.759030 0.755638 N\n0.556583 0.259030 0.744362 N\n0.255638 0.443417 0.259030 N\n0.759030 0.244362 0.943417 N\n0.744362 0.556583 0.259030 N\n0.240970 0.244362 0.056583 N\n0.259030 0.744362 0.556583 N\n0.755638 0.943417 0.240970 N\n0.443417 0.259030 0.255638 N\n0.244362 0.943417 0.759030 N\n0.244362 0.056583 0.240970 N\n0.943417 0.759030 0.244362 N\n0.744362 0.443417 0.740970 N\n0.740970 0.255638 0.556583 N\n0.240970 0.755638 0.943417 N\n0.759030 0.755638 0.056583 N\n0.943417 0.240970 0.755638 N\n0.056583 0.240970 0.244362 N\n0.254562 0.001044 0.661105 O\n0.754562 0.501044 0.838895 O\n0.161105 0.754562 0.498956 O\n0.998956 0.338895 0.254562 O\n0.661105 0.254562 0.001044 O\n0.001466 0.853362 0.210561 O\n0.146638 0.210561 0.998534 O\n0.710561 0.498534 0.353362 O\n0.338895 0.745438 0.001044 O\n0.789439 0.001466 0.146638 O\n0.838895 0.754562 0.501044 O\n0.146638 0.789439 0.001466 O\n0.498956 0.161105 0.754562 O\n0.646638 0.710561 0.501466 O\n0.789439 0.998534 0.853362 O\n0.661105 0.745438 0.998956 O\n0.646638 0.289439 0.498534 O\n0.001044 0.661105 0.254562 O\n0.838895 0.245438 0.498956 O\n0.853362 0.789439 0.998534 O\n0.289439 0.498534 0.646638 O\n0.001044 0.338895 0.745438 O\n0.001466 0.146638 0.789439 O\n0.498956 0.838895 0.245438 O\n0.754562 0.498956 0.161105 O\n0.998534 0.146638 0.210561 O\n0.161105 0.245438 0.501044 O\n0.745438 0.001044 0.338895 O\n0.338895 0.254562 0.998956 O\n0.289439 0.501466 0.353362 O\n0.498534 0.353362 0.710561 O\n0.353362 0.710561 0.498534 O\n0.998956 0.661105 0.745438 O\n0.501466 0.646638 0.710561 O\n0.501044 0.838895 0.754562 O\n0.254562 0.998956 0.338895 O\n0.498534 0.646638 0.289439 O\n0.501044 0.161105 0.245438 O\n0.745438 0.998956 0.661105 O\n0.245438 0.498956 0.838895 O\n0.853362 0.210561 0.001466 O\n0.998534 0.853362 0.789439 O\n0.210561 0.998534 0.146638 O\n0.353362 0.289439 0.501466 O\n0.245438 0.501044 0.161105 O\n0.710561 0.501466 0.646638 O\n0.501466 0.353362 0.289439 O\n0.210561 0.001466 0.853362 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Rb",
"Ce",
"Cu",
"N",
"O"
],
"chemical_system": "Ce-Cu-N-O-Rb",
"density": 3.1217698572196126,
"density_atomic": 0.06635487118359343,
"volume": 1326.2025595154562,
"volume_molar": 9.07565737462995,
"formula_full": "Rb10 Ce2 Cu4 N24 O48",
"formula_reduced": "Rb5CeCu2(NO2)12",
"formula_anonymous": "AB2C5D12E24",
"energy": -568.58846966,
"energy_per_atom": -6.461232609772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -535.61246966,
"band_gap": 0.0665999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.4181257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.717000Z",
"spacegroup": 201
},
{
"id": "mp-726071",
"created_at": "2022-09-04T14:44:11.291310Z",
"structure_string": "Mg1 Zr3 Tl10 Mo12 O48\n1.0\n13.343897 -5.433213 0.000000\n13.343897 5.433213 0.000000\n11.131665 0.000000 9.146881\nMg Zr Tl Mo O\n1 3 10 12 48\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.247587 0.247587 0.247587 Zr\n0.752413 0.752413 0.752413 Zr\n0.105435 0.105435 0.105435 Tl\n0.396898 0.396898 0.396898 Tl\n0.500000 0.118386 0.881614 Tl\n0.881614 0.500000 0.118386 Tl\n0.118386 0.881614 0.500000 Tl\n0.603102 0.603102 0.603102 Tl\n0.000000 0.388391 0.611609 Tl\n0.388391 0.611609 0.000000 Tl\n0.611609 0.000000 0.388391 Tl\n0.894565 0.894565 0.894565 Tl\n0.367791 0.011176 0.769981 Mo\n0.769981 0.367791 0.011176 Mo\n0.722273 0.136816 0.489041 Mo\n0.011176 0.769981 0.367791 Mo\n0.136816 0.489041 0.722273 Mo\n0.489041 0.722273 0.136816 Mo\n0.863184 0.277727 0.510959 Mo\n0.277727 0.510959 0.863184 Mo\n0.632209 0.230019 0.988824 Mo\n0.510959 0.863184 0.277727 Mo\n0.988824 0.632209 0.230019 Mo\n0.230019 0.988824 0.632209 Mo\n0.355013 0.046296 0.250132 O\n0.046296 0.250132 0.355013 O\n0.250132 0.355013 0.046296 O\n0.250945 0.145151 0.451076 O\n0.070461 0.051103 0.784134 O\n0.784134 0.070461 0.051103 O\n0.451076 0.250945 0.145151 O\n0.145151 0.451076 0.250945 O\n0.345137 0.132873 0.605745 O\n0.051103 0.784134 0.070461 O\n0.605745 0.345137 0.132873 O\n0.677062 0.137646 0.402388 O\n0.362350 0.101657 0.813433 O\n0.132873 0.605745 0.345137 O\n0.137646 0.402388 0.677062 O\n0.813433 0.362350 0.101657 O\n0.887789 0.159637 0.363709 O\n0.402388 0.677062 0.137646 O\n0.572508 0.282494 0.548843 O\n0.159637 0.363709 0.887789 O\n0.101657 0.813433 0.362350 O\n0.282494 0.548843 0.572508 O\n0.840363 0.112211 0.636291 O\n0.548843 0.572508 0.282494 O\n0.717506 0.427492 0.451157 O\n0.363709 0.887789 0.159637 O\n0.427492 0.451157 0.717506 O\n0.637650 0.186567 0.898343 O\n0.112211 0.636291 0.840363 O\n0.451157 0.717506 0.427492 O\n0.862354 0.322938 0.597612 O\n0.636291 0.840363 0.112211 O\n0.898343 0.637650 0.186567 O\n0.322938 0.597612 0.862354 O\n0.654863 0.394255 0.867127 O\n0.186567 0.898343 0.637650 O\n0.597612 0.862354 0.322938 O\n0.867127 0.654863 0.394255 O\n0.929539 0.215866 0.948897 O\n0.394255 0.867127 0.654863 O\n0.749055 0.548924 0.854849 O\n0.854849 0.749055 0.548924 O\n0.948897 0.929539 0.215866 O\n0.215866 0.948897 0.929539 O\n0.548924 0.854849 0.749055 O\n0.953704 0.644987 0.749868 O\n0.644987 0.749868 0.953704 O\n0.749868 0.953704 0.644987 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Mg",
"Zr",
"Tl",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O-Tl-Zr",
"density": 5.334877265443171,
"density_atomic": 0.05579422929265753,
"volume": 1326.3020376506631,
"volume_molar": 10.793483190550154,
"formula_full": "Mg1 Zr3 Tl10 Mo12 O48",
"formula_reduced": "MgZr3Tl10(MoO4)12",
"formula_anonymous": "AB3C10D12E48",
"energy": -572.98422348,
"energy_per_atom": -7.743030047027027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.58422348,
"band_gap": 2.9435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.037548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.830000Z",
"spacegroup": 155
},
{
"id": "mp-771833",
"created_at": "2022-09-04T14:43:17.949181Z",
"structure_string": "Sr8 La4 Cl28\n1.0\n9.453989 0.000000 0.000000\n0.000000 10.539603 0.000000\n0.000000 0.000000 13.310784\nSr La Cl\n8 4 28\ndirect\n0.250000 0.132861 0.746659 Sr\n0.750000 0.185088 0.912259 Sr\n0.250000 0.314912 0.412259 Sr\n0.750000 0.367139 0.246659 Sr\n0.250000 0.632861 0.753341 Sr\n0.750000 0.685088 0.587741 Sr\n0.250000 0.814912 0.087741 Sr\n0.750000 0.867139 0.253341 Sr\n0.750000 0.180815 0.558182 La\n0.250000 0.319185 0.058182 La\n0.750000 0.680815 0.941818 La\n0.250000 0.819185 0.441818 La\n0.250000 0.068246 0.524243 Cl\n0.250000 0.078072 0.130097 Cl\n0.750000 0.116872 0.137495 Cl\n0.556504 0.112027 0.700432 Cl\n0.943496 0.112027 0.700432 Cl\n0.941714 0.256984 0.409397 Cl\n0.558286 0.256984 0.409397 Cl\n0.058286 0.243016 0.909397 Cl\n0.441714 0.243016 0.909397 Cl\n0.056504 0.387973 0.200432 Cl\n0.443496 0.387973 0.200432 Cl\n0.250000 0.383128 0.637495 Cl\n0.750000 0.421928 0.630097 Cl\n0.750000 0.431754 0.024243 Cl\n0.250000 0.568246 0.975757 Cl\n0.250000 0.578072 0.369903 Cl\n0.750000 0.616872 0.362505 Cl\n0.556504 0.612027 0.799568 Cl\n0.943496 0.612027 0.799568 Cl\n0.558286 0.756984 0.090603 Cl\n0.941714 0.756984 0.090603 Cl\n0.058286 0.743016 0.590603 Cl\n0.441714 0.743016 0.590603 Cl\n0.056504 0.887973 0.299568 Cl\n0.443496 0.887973 0.299568 Cl\n0.250000 0.883128 0.862505 Cl\n0.750000 0.921928 0.869903 Cl\n0.750000 0.931754 0.475757 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 2.8160924725136898,
"density_atomic": 0.03015900506793711,
"volume": 1326.3036996709527,
"volume_molar": 19.967968924818106,
"formula_full": "Sr8 La4 Cl28",
"formula_reduced": "Sr2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -197.40786741,
"energy_per_atom": -4.93519668525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.21586741,
"band_gap": 4.3991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.288000Z",
"spacegroup": 62
},
{
"id": "mp-559180",
"created_at": "2022-09-04T14:42:43.658303Z",
"structure_string": "Ba16 Cu8 B16 O48\n1.0\n8.315471 0.000000 0.000000\n0.000000 11.263865 0.000000\n0.000000 0.000000 14.160574\nBa Cu B O\n16 8 16 48\ndirect\n0.340536 0.981451 0.217437 Ba\n0.340536 0.518549 0.217437 Ba\n0.840536 0.981451 0.282563 Ba\n0.500000 0.000000 0.500000 Ba\n0.840536 0.518549 0.282563 Ba\n0.659464 0.481451 0.782563 Ba\n0.000000 0.000000 0.000000 Ba\n0.159464 0.018549 0.717437 Ba\n0.000000 0.500000 0.000000 Ba\n0.159464 0.481451 0.717437 Ba\n0.616307 0.750000 0.046170 Ba\n0.116307 0.750000 0.453830 Ba\n0.383693 0.250000 0.953830 Ba\n0.659464 0.018549 0.782563 Ba\n0.883693 0.250000 0.546170 Ba\n0.500000 0.500000 0.500000 Ba\n0.800037 0.250000 0.927056 Cu\n0.699963 0.750000 0.427056 Cu\n0.456732 0.750000 0.800926 Cu\n0.199963 0.750000 0.072944 Cu\n0.956732 0.750000 0.699074 Cu\n0.043268 0.250000 0.300926 Cu\n0.300037 0.250000 0.572944 Cu\n0.543268 0.250000 0.199074 Cu\n0.020192 0.750000 0.206426 B\n0.861647 0.570155 0.564658 B\n0.638353 0.070155 0.064658 B\n0.638353 0.429845 0.064658 B\n0.979808 0.250000 0.793574 B\n0.361647 0.929845 0.935342 B\n0.361647 0.570155 0.935342 B\n0.427785 0.750000 0.632316 B\n0.861647 0.929845 0.564658 B\n0.479808 0.250000 0.706426 B\n0.138353 0.070155 0.435342 B\n0.520192 0.750000 0.293574 B\n0.927785 0.750000 0.867684 B\n0.138353 0.429845 0.435342 B\n0.572215 0.250000 0.367684 B\n0.072215 0.250000 0.132316 B\n0.804190 0.608037 0.476404 O\n0.585234 0.250000 0.462815 O\n0.935041 0.645627 0.812187 O\n0.564959 0.145627 0.312187 O\n0.435172 0.750000 0.211482 O\n0.207144 0.973409 0.392578 O\n0.005807 0.371626 0.395393 O\n0.792856 0.473409 0.607422 O\n0.792856 0.026591 0.607422 O\n0.064959 0.354373 0.187813 O\n0.414766 0.750000 0.537185 O\n0.568371 0.645491 0.338914 O\n0.304190 0.891963 0.023596 O\n0.804190 0.891963 0.476404 O\n0.064828 0.250000 0.711482 O\n0.068371 0.645491 0.161086 O\n0.304190 0.608037 0.023596 O\n0.931629 0.145491 0.838914 O\n0.195810 0.108037 0.523596 O\n0.435041 0.854373 0.687813 O\n0.564959 0.354373 0.312187 O\n0.935172 0.750000 0.288518 O\n0.085234 0.250000 0.037185 O\n0.207144 0.526591 0.392578 O\n0.005807 0.128374 0.395393 O\n0.695810 0.391963 0.976404 O\n0.431629 0.354509 0.661086 O\n0.431629 0.145491 0.661086 O\n0.292856 0.473409 0.892578 O\n0.505807 0.371626 0.104607 O\n0.931629 0.354509 0.838914 O\n0.564828 0.250000 0.788518 O\n0.494193 0.628374 0.895393 O\n0.707144 0.526591 0.107422 O\n0.994193 0.628374 0.604607 O\n0.707144 0.973409 0.107422 O\n0.292856 0.026591 0.892578 O\n0.695810 0.108037 0.976404 O\n0.568371 0.854509 0.338914 O\n0.505807 0.128374 0.104607 O\n0.935041 0.854373 0.812187 O\n0.994193 0.871626 0.604607 O\n0.494193 0.871626 0.895393 O\n0.068371 0.854509 0.161086 O\n0.064959 0.145627 0.187813 O\n0.195810 0.391963 0.523596 O\n0.914766 0.750000 0.962815 O\n0.435041 0.645627 0.687813 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"B",
"O"
],
"chemical_system": "B-Ba-Cu-O",
"density": 4.565367984396519,
"density_atomic": 0.06634795237754303,
"volume": 1326.340856749418,
"volume_molar": 9.076603789868171,
"formula_full": "Ba16 Cu8 B16 O48",
"formula_reduced": "Ba2Cu(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -648.7246935,
"energy_per_atom": -7.371871517045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.7486935,
"band_gap": 2.1333,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0030315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.468000Z",
"spacegroup": 62
},
{
"id": "mp-557961",
"created_at": "2022-09-04T14:42:57.646251Z",
"structure_string": "Sb6 C6 N6 Cl24 O6\n1.0\n6.028670 -10.441962 0.000000\n6.028670 10.441962 0.000000\n0.000000 0.000000 10.536339\nSb C N Cl O\n6 6 6 24 6\ndirect\n0.634114 0.952708 0.250000 Sb\n0.318594 0.365886 0.250000 Sb\n0.952708 0.318594 0.750000 Sb\n0.047292 0.681406 0.250000 Sb\n0.681406 0.634114 0.750000 Sb\n0.365886 0.047292 0.750000 Sb\n0.296721 0.755917 0.250000 C\n0.755917 0.459196 0.750000 C\n0.703279 0.244083 0.750000 C\n0.459196 0.703279 0.250000 C\n0.244083 0.540804 0.250000 C\n0.540804 0.296721 0.750000 C\n0.371677 0.577785 0.250000 N\n0.793892 0.371677 0.750000 N\n0.577785 0.206108 0.750000 N\n0.206108 0.628323 0.250000 N\n0.422215 0.793892 0.250000 N\n0.628323 0.422215 0.750000 N\n0.814886 0.855912 0.750000 Cl\n0.958974 0.814886 0.250000 Cl\n0.687240 0.620017 0.527065 Cl\n0.855912 0.041026 0.250000 Cl\n0.620017 0.932778 0.472935 Cl\n0.379983 0.067222 0.972935 Cl\n0.395159 0.869392 0.750000 Cl\n0.312760 0.379983 0.472935 Cl\n0.067222 0.687240 0.027065 Cl\n0.932778 0.312760 0.527065 Cl\n0.130608 0.525767 0.750000 Cl\n0.604841 0.130608 0.250000 Cl\n0.620017 0.932778 0.027065 Cl\n0.932778 0.312760 0.972935 Cl\n0.067222 0.687240 0.472935 Cl\n0.379983 0.067222 0.527065 Cl\n0.869392 0.474233 0.250000 Cl\n0.185114 0.144088 0.250000 Cl\n0.144088 0.958974 0.750000 Cl\n0.687240 0.620017 0.972935 Cl\n0.312760 0.379983 0.027065 Cl\n0.474233 0.604841 0.750000 Cl\n0.041026 0.185114 0.750000 Cl\n0.525767 0.395159 0.250000 Cl\n0.250965 0.831605 0.250000 O\n0.168395 0.419359 0.250000 O\n0.419359 0.250965 0.750000 O\n0.580641 0.749035 0.250000 O\n0.749035 0.168395 0.750000 O\n0.831605 0.580641 0.750000 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sb",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Sb",
"density": 2.295167732558608,
"density_atomic": 0.03618410925545569,
"volume": 1326.5491672359672,
"volume_molar": 16.643053771157863,
"formula_full": "Sb6 C6 N6 Cl24 O6",
"formula_reduced": "SbCNCl4O",
"formula_anonymous": "ABCDE4",
"energy": -255.02963631,
"energy_per_atom": -5.313117423125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.00563631,
"band_gap": 2.1439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.166000Z",
"spacegroup": 176
},
{
"id": "mp-1244883",
"created_at": "2022-09-04T14:45:29.236493Z",
"structure_string": "Hf34 O68\n1.0\n10.988637 -0.363057 -0.073223\n-0.356688 10.861292 -0.218284\n-0.089634 -0.226167 11.132822\nHf O\n34 68\ndirect\n0.649092 0.504952 0.010815 Hf\n0.397607 0.398812 0.044289 Hf\n0.642526 0.742766 0.489649 Hf\n0.158298 0.532189 0.406524 Hf\n0.548613 0.017262 0.150913 Hf\n0.659087 0.685092 0.755454 Hf\n0.500229 0.959481 0.658693 Hf\n0.409636 0.698592 0.905974 Hf\n0.906989 0.489673 0.874320 Hf\n0.136678 0.328324 0.625946 Hf\n0.013068 0.029134 0.114748 Hf\n0.071824 0.808984 0.311284 Hf\n0.861337 0.561579 0.286777 Hf\n0.416581 0.220114 0.605564 Hf\n0.986308 0.285640 0.288594 Hf\n0.266907 0.215582 0.295186 Hf\n0.285408 0.915210 0.134639 Hf\n0.693852 0.443082 0.543268 Hf\n0.118954 0.634636 0.071450 Hf\n0.375616 0.753327 0.354666 Hf\n0.660715 0.771539 0.217305 Hf\n0.617878 0.229773 0.816675 Hf\n0.545983 0.334732 0.315498 Hf\n0.202696 0.986595 0.639936 Hf\n0.978100 0.844425 0.843345 Hf\n0.720716 0.940995 0.909088 Hf\n0.695318 0.096394 0.424093 Hf\n0.386903 0.563786 0.644726 Hf\n0.951230 0.617876 0.591637 Hf\n0.966838 0.043872 0.450925 Hf\n0.746995 0.257095 0.114478 Hf\n0.122172 0.323836 0.990170 Hf\n0.300304 0.072059 0.892795 Hf\n0.948119 0.161208 0.782182 Hf\n0.245472 0.490867 0.018734 O\n0.374602 0.353763 0.217136 O\n0.105456 0.850246 0.132983 O\n0.371304 0.084487 0.224979 O\n0.874409 0.995056 0.793083 O\n0.580644 0.330601 0.667849 O\n0.482121 0.578674 0.033700 O\n0.878468 0.484656 0.697355 O\n0.124574 0.991416 0.809735 O\n0.033985 0.670153 0.431293 O\n0.897005 0.167855 0.158045 O\n0.449777 0.845749 0.192220 O\n0.136213 0.280401 0.166237 O\n0.641739 0.947344 0.307315 O\n0.870962 0.187877 0.398161 O\n0.304488 0.669256 0.758098 O\n0.731652 0.611931 0.146335 O\n0.627124 0.036600 0.791741 O\n0.339984 0.931902 0.758086 O\n0.188577 0.043695 0.044619 O\n0.321857 0.388013 0.642354 O\n0.102988 0.508104 0.585358 O\n0.442947 0.154559 0.776931 O\n0.093206 0.925693 0.500062 O\n0.660392 0.115367 0.012622 O\n0.798579 0.244675 0.780851 O\n0.015659 0.464672 0.025353 O\n0.803821 0.979447 0.498424 O\n0.982305 0.669942 0.194543 O\n0.232985 0.175422 0.673743 O\n0.414522 0.997873 0.007118 O\n0.798032 0.787743 0.840839 O\n0.904417 0.933374 0.006694 O\n0.822713 0.378404 0.239826 O\n0.012888 0.171287 0.605481 O\n0.851129 0.497968 0.459495 O\n0.271882 0.750639 0.017153 O\n0.097868 0.129162 0.324283 O\n0.536014 0.355470 0.926111 O\n0.160672 0.338663 0.429189 O\n0.355304 0.036634 0.555837 O\n0.219097 0.645318 0.263383 O\n0.743653 0.567727 0.872316 O\n0.007980 0.665798 0.920192 O\n0.465654 0.827083 0.503241 O\n0.404713 0.262164 0.424448 O\n0.784855 0.377354 0.983511 O\n0.665870 0.283998 0.450963 O\n0.630942 0.834704 0.651637 O\n0.662895 0.888071 0.078126 O\n0.250288 0.879684 0.318405 O\n0.562428 0.802502 0.872516 O\n0.292851 0.258213 0.953185 O\n0.772988 0.669329 0.600507 O\n0.324975 0.609363 0.474290 O\n0.541137 0.691669 0.326958 O\n0.014564 0.766725 0.688329 O\n0.627787 0.171689 0.247926 O\n0.026773 0.468618 0.290160 O\n0.061902 0.348527 0.799494 O\n0.009678 0.172579 0.955630 O\n0.610191 0.488751 0.392774 O\n0.565422 0.593342 0.588216 O\n0.503241 0.575660 0.798837 O\n0.594221 0.378165 0.141988 O\n0.574088 0.095562 0.558529 O\n0.775398 0.729236 0.354277 O\n0.955521 0.941114 0.285326 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 8.957834590335102,
"density_atomic": 0.07688581172932327,
"volume": 1326.6426887589,
"volume_molar": 7.832577460716632,
"formula_full": "Hf34 O68",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -1061.63572583,
"energy_per_atom": -10.408193390490196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.91972583,
"band_gap": 3.7788,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.783000Z",
"spacegroup": 1
},
{
"id": "mp-32581",
"created_at": "2022-09-04T14:40:15.232018Z",
"structure_string": "Pr16 Te24\n1.0\n-4.794959 4.794959 14.427494\n4.794959 -4.794959 14.427494\n4.794959 4.794959 -14.427494\nPr Te\n16 24\ndirect\n0.417753 0.917753 0.500000 Pr\n0.994486 0.625000 0.869486 Pr\n0.332247 0.332247 0.000000 Pr\n0.034805 0.920576 0.374064 Pr\n0.546512 0.660741 0.625936 Pr\n0.755514 0.125000 0.130514 Pr\n0.339259 0.965195 0.885771 Pr\n0.667753 0.667753 0.000000 Pr\n0.375000 0.244486 0.369486 Pr\n0.875000 0.005514 0.630514 Pr\n0.079424 0.453488 0.114229 Pr\n0.082247 0.582247 0.500000 Pr\n0.670576 0.284805 0.874064 Pr\n0.715195 0.589259 0.385771 Pr\n0.203488 0.329424 0.614229 Pr\n0.410741 0.796512 0.125936 Pr\n0.507206 0.259776 0.901991 Te\n0.720577 0.822911 0.747812 Te\n0.357785 0.605215 0.098009 Te\n0.242794 0.644785 0.252570 Te\n0.392215 0.990224 0.747430 Te\n0.674900 0.427089 0.397665 Te\n0.075100 0.972765 0.252188 Te\n0.846600 0.591977 0.907177 Te\n0.029423 0.277235 0.602335 Te\n0.060577 0.153400 0.745377 Te\n0.684800 0.939423 0.092823 Te\n0.572911 0.970577 0.247812 Te\n0.722765 0.325100 0.752188 Te\n0.009776 0.757206 0.401991 Te\n0.408023 0.315200 0.254623 Te\n0.177089 0.924900 0.897665 Te\n0.355215 0.607785 0.598009 Te\n0.394785 0.492794 0.752570 Te\n0.027235 0.279423 0.102335 Te\n0.903400 0.310577 0.245377 Te\n0.065200 0.658023 0.754623 Te\n0.341977 0.096600 0.407177 Te\n0.740224 0.642215 0.247430 Te\n0.689423 0.934800 0.592823 Te\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pr",
"Te"
],
"chemical_system": "Pr-Te",
"density": 6.654090903391235,
"density_atomic": 0.030146666849157372,
"volume": 1326.846520052947,
"volume_molar": 19.976141276687525,
"formula_full": "Pr16 Te24",
"formula_reduced": "Pr2Te3",
"formula_anonymous": "A2B3",
"energy": -220.40186133,
"energy_per_atom": -5.51004653325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.27386133,
"band_gap": 0.8827999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.236000Z",
"spacegroup": 122
},
{
"id": "mp-1224412",
"created_at": "2022-09-04T14:45:38.662133Z",
"structure_string": "K6 Sm8 Cu10 Te20\n1.0\n4.390170 0.000000 0.000000\n0.000000 16.717501 0.000000\n0.000000 0.000000 18.079746\nK Sm Cu Te\n6 8 10 20\ndirect\n0.500000 0.078306 0.336649 K\n0.500000 0.423028 0.661524 K\n0.000000 0.576972 0.161524 K\n0.000000 0.921694 0.836649 K\n0.500000 0.249600 0.498786 K\n0.000000 0.750400 0.998786 K\n0.500000 0.314083 0.215496 Sm\n0.500000 0.183135 0.785169 Sm\n0.000000 0.816865 0.285169 Sm\n0.000000 0.685917 0.715496 Sm\n0.500000 0.535451 0.448944 Sm\n0.500000 0.959694 0.553683 Sm\n0.000000 0.040306 0.053683 Sm\n0.000000 0.464549 0.948944 Sm\n0.500000 0.313465 0.040986 Cu\n0.500000 0.184938 0.960052 Cu\n0.000000 0.815062 0.460052 Cu\n0.000000 0.686535 0.540986 Cu\n0.500000 0.591593 0.845504 Cu\n0.500000 0.910457 0.154723 Cu\n0.000000 0.089543 0.654723 Cu\n0.000000 0.408407 0.345504 Cu\n0.500000 0.657322 0.309096 Cu\n0.000000 0.342678 0.809096 Cu\n0.500000 0.878608 0.398102 Te\n0.500000 0.620901 0.600091 Te\n0.000000 0.379099 0.100091 Te\n0.000000 0.121392 0.898102 Te\n0.500000 0.333318 0.894265 Te\n0.500000 0.165632 0.103159 Te\n0.000000 0.834368 0.603159 Te\n0.000000 0.666682 0.394265 Te\n0.500000 0.743346 0.184318 Te\n0.500000 0.748352 0.818402 Te\n0.000000 0.251648 0.318402 Te\n0.000000 0.256654 0.684318 Te\n0.500000 0.581999 0.993370 Te\n0.500000 0.917292 0.008067 Te\n0.000000 0.082708 0.508067 Te\n0.000000 0.418001 0.493370 Te\n0.500000 0.483502 0.286664 Te\n0.500000 0.021509 0.713151 Te\n0.000000 0.978491 0.213151 Te\n0.000000 0.516498 0.786663 Te\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Sm",
"Cu",
"Te"
],
"chemical_system": "Cu-K-Sm-Te",
"density": 5.7877427845896,
"density_atomic": 0.03315947577657913,
"volume": 1326.9208565437468,
"volume_molar": 18.161145853377754,
"formula_full": "K6 Sm8 Cu10 Te20",
"formula_reduced": "K3Sm4(CuTe2)5",
"formula_anonymous": "A3B4C5D10",
"energy": -197.49816948,
"energy_per_atom": -4.488594760909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.05816948,
"band_gap": 0.4588999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0214864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.811000Z",
"spacegroup": 31
},
{
"id": "mp-733789",
"created_at": "2022-09-04T14:47:17.634830Z",
"structure_string": "Os10 C32 O32\n1.0\n9.448814 0.000000 0.000000\n-3.330942 10.495841 0.000000\n-0.892540 -3.035591 13.381121\nOs C O\n10 32 32\ndirect\n0.890788 0.330570 0.732914 Os\n0.109212 0.669430 0.267086 Os\n0.594216 0.268407 0.701926 Os\n0.405784 0.731593 0.298074 Os\n0.734954 0.077891 0.757843 Os\n0.265046 0.922109 0.242157 Os\n0.653932 0.247823 0.898325 Os\n0.346068 0.752177 0.101675 Os\n0.767913 0.526675 0.677074 Os\n0.232087 0.473325 0.322926 Os\n0.970549 0.281389 0.616384 C\n0.029451 0.718611 0.383616 C\n0.007033 0.252851 0.806215 C\n0.992967 0.747149 0.193785 C\n0.049813 0.495156 0.768455 C\n0.950187 0.504844 0.231545 C\n0.590877 0.189559 0.565534 C\n0.409123 0.810441 0.434466 C\n0.426953 0.130554 0.724945 C\n0.573047 0.869446 0.275055 C\n0.450012 0.354790 0.681584 C\n0.549988 0.645210 0.318416 C\n0.760039 0.988501 0.629235 C\n0.239961 0.011499 0.370765 C\n0.564908 0.944207 0.776716 C\n0.435092 0.055793 0.223284 C\n0.846799 0.000488 0.829858 C\n0.153201 0.999512 0.170142 C\n0.642936 0.404799 0.980458 C\n0.357064 0.595201 0.019542 C\n0.497314 0.152603 0.957190 C\n0.502686 0.847397 0.042810 C\n0.794100 0.217997 0.987551 C\n0.205900 0.782003 0.012449 C\n0.799937 0.448017 0.543541 C\n0.200063 0.551983 0.456459 C\n0.733607 0.588991 0.814812 C\n0.266393 0.411009 0.185188 C\n0.932414 0.683195 0.685463 C\n0.067586 0.316805 0.314537 C\n0.626718 0.600011 0.627625 C\n0.373282 0.399989 0.372375 C\n0.015181 0.243463 0.543516 O\n0.984819 0.756537 0.456484 O\n0.105127 0.232127 0.849125 O\n0.894873 0.767873 0.150875 O\n0.157853 0.585520 0.789625 O\n0.842147 0.414480 0.210375 O\n0.590692 0.135959 0.483778 O\n0.409308 0.864041 0.516222 O\n0.314247 0.051060 0.727692 O\n0.685753 0.948940 0.272308 O\n0.349367 0.391280 0.663408 O\n0.650633 0.608720 0.336592 O\n0.771777 0.925629 0.553765 O\n0.228223 0.074371 0.446235 O\n0.463927 0.859559 0.789345 O\n0.536073 0.140441 0.210655 O\n0.915419 0.952352 0.874108 O\n0.084581 0.047648 0.125892 O\n0.650151 0.494304 0.043783 O\n0.349849 0.505696 0.956217 O\n0.393393 0.089828 0.986891 O\n0.606607 0.910172 0.013109 O\n0.883899 0.207197 0.044385 O\n0.116101 0.792803 0.955615 O\n0.822658 0.408900 0.463780 O\n0.177342 0.591100 0.536220 O\n0.710406 0.637549 0.891566 O\n0.289594 0.362451 0.108434 O\n0.029663 0.779194 0.691904 O\n0.970337 0.220806 0.308096 O\n0.541226 0.645322 0.597791 O\n0.458774 0.354678 0.402209 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Os",
"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 3.501922145288356,
"density_atomic": 0.05576281362783647,
"volume": 1327.0492499513982,
"volume_molar": 10.79956402521587,
"formula_full": "Os10 C32 O32",
"formula_reduced": "Os5(CO)16",
"formula_anonymous": "A5B16C16",
"energy": -631.62524498,
"energy_per_atom": -8.535476283513514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.64124498,
"band_gap": 0.9092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.321000Z",
"spacegroup": 2
},
{
"id": "mp-16055",
"created_at": "2022-09-04T14:48:25.288110Z",
"structure_string": "K2 Li6 Zr4 Si24 O60\n1.0\n5.127762 -8.881545 0.000000\n5.127762 8.881545 0.000000\n0.000000 0.000000 14.571175\nK Li Zr Si O\n2 6 4 24 60\ndirect\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.500000 0.000000 0.250000 Li\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.333333 0.666667 0.250000 Zr\n0.887383 0.239071 0.608364 Si\n0.760929 0.648312 0.608364 Si\n0.351688 0.112617 0.608364 Si\n0.648312 0.887383 0.608364 Si\n0.112617 0.351688 0.891636 Si\n0.112617 0.760929 0.608364 Si\n0.239071 0.351688 0.608364 Si\n0.760929 0.112617 0.891636 Si\n0.351688 0.239071 0.891636 Si\n0.648312 0.760929 0.891636 Si\n0.239071 0.887383 0.891636 Si\n0.887383 0.648312 0.891636 Si\n0.112617 0.760929 0.391636 Si\n0.239071 0.351688 0.391636 Si\n0.648312 0.887383 0.391636 Si\n0.112617 0.351688 0.108364 Si\n0.887383 0.648312 0.108364 Si\n0.887383 0.239071 0.391636 Si\n0.760929 0.648312 0.391636 Si\n0.239071 0.887383 0.108364 Si\n0.648312 0.760929 0.108364 Si\n0.351688 0.239071 0.108364 Si\n0.760929 0.112617 0.108364 Si\n0.351688 0.112617 0.391636 Si\n0.217595 0.276919 0.132331 O\n0.659614 0.156382 0.827920 O\n0.496768 0.340386 0.827920 O\n0.503232 0.659614 0.827920 O\n0.340386 0.843618 0.827920 O\n0.843618 0.503232 0.827920 O\n0.156382 0.659614 0.327920 O\n0.340386 0.496768 0.327920 O\n0.503232 0.843618 0.327920 O\n0.496768 0.156382 0.327920 O\n0.843618 0.503232 0.172080 O\n0.843618 0.340386 0.327920 O\n0.659614 0.503232 0.327920 O\n0.340386 0.843618 0.172080 O\n0.503232 0.659614 0.172080 O\n0.496768 0.340386 0.172080 O\n0.659614 0.156382 0.172080 O\n0.059325 0.276919 0.632331 O\n0.782405 0.059325 0.632331 O\n0.940675 0.723081 0.632331 O\n0.276919 0.217595 0.632331 O\n0.723081 0.782405 0.632331 O\n0.217595 0.276919 0.867669 O\n0.217595 0.940675 0.632331 O\n0.843618 0.340386 0.672080 O\n0.156382 0.659614 0.672080 O\n0.156382 0.496768 0.827920 O\n0.503232 0.843618 0.672080 O\n0.496768 0.156382 0.672080 O\n0.659614 0.503232 0.672080 O\n0.126826 0.395676 0.000000 O\n0.731150 0.126826 0.000000 O\n0.395676 0.268850 0.000000 O\n0.604324 0.731150 0.000000 O\n0.268850 0.873174 0.000000 O\n0.731150 0.604324 0.500000 O\n0.873174 0.268850 0.500000 O\n0.873174 0.604324 0.000000 O\n0.395676 0.126826 0.500000 O\n0.604324 0.873174 0.500000 O\n0.268850 0.395676 0.500000 O\n0.126826 0.731150 0.500000 O\n0.340386 0.496768 0.672080 O\n0.940675 0.217595 0.132331 O\n0.276919 0.059325 0.132331 O\n0.723081 0.940675 0.132331 O\n0.059325 0.782405 0.132331 O\n0.940675 0.723081 0.367669 O\n0.782405 0.059325 0.367669 O\n0.782405 0.723081 0.132331 O\n0.276919 0.217595 0.367669 O\n0.723081 0.782405 0.367669 O\n0.059325 0.276919 0.367669 O\n0.217595 0.940675 0.367669 O\n0.782405 0.723081 0.867669 O\n0.059325 0.782405 0.867669 O\n0.723081 0.940675 0.867669 O\n0.276919 0.059325 0.867669 O\n0.940675 0.217595 0.867669 O\n0.156382 0.496768 0.172080 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"K",
"Li",
"Zr",
"Si",
"O"
],
"chemical_system": "K-Li-O-Si-Zr",
"density": 2.650872293167465,
"density_atomic": 0.07233196826137885,
"volume": 1327.2139872247683,
"volume_molar": 8.325697343446247,
"formula_full": "K2 Li6 Zr4 Si24 O60",
"formula_reduced": "KLi3Zr2(Si2O5)6",
"formula_anonymous": "AB2C3D12E30",
"energy": -788.1050299200001,
"energy_per_atom": -8.209427395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.88502992,
"band_gap": 5.1498,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.267000Z",
"spacegroup": 192
},
{
"id": "mp-1227927",
"created_at": "2022-09-04T14:48:07.995917Z",
"structure_string": "Ca4 Al8 Si16 O56\n1.0\n6.944877 9.698165 0.000000\n-6.944877 9.698165 0.000000\n0.000000 9.511436 9.853104\nCa Al Si O\n4 8 16 56\ndirect\n0.263208 0.258700 0.607061 Ca\n0.741300 0.736792 0.892939 Ca\n0.736792 0.741300 0.392939 Ca\n0.258700 0.263208 0.107061 Ca\n0.261460 0.585364 0.463301 Al\n0.414636 0.738540 0.036699 Al\n0.738540 0.414636 0.536699 Al\n0.585364 0.261460 0.963301 Al\n0.259204 0.932042 0.771191 Al\n0.067958 0.740796 0.728809 Al\n0.740796 0.067958 0.228809 Al\n0.932042 0.259204 0.271191 Al\n0.792069 0.551330 0.237867 Si\n0.448670 0.207931 0.262133 Si\n0.207931 0.448670 0.762133 Si\n0.551330 0.792069 0.737867 Si\n0.453905 0.273429 0.803648 Si\n0.726571 0.546095 0.696352 Si\n0.546095 0.726571 0.196352 Si\n0.273429 0.453905 0.303648 Si\n0.721119 0.966007 0.075247 Si\n0.033993 0.278881 0.424753 Si\n0.278881 0.033993 0.924753 Si\n0.966007 0.721119 0.575247 Si\n0.035536 0.211184 0.032299 Si\n0.788816 0.964464 0.467701 Si\n0.964464 0.788816 0.967701 Si\n0.211184 0.035536 0.532299 Si\n0.309362 0.878392 0.011068 O\n0.121608 0.690638 0.488932 O\n0.690638 0.121608 0.988932 O\n0.878392 0.309362 0.511068 O\n0.009452 0.264231 0.725829 O\n0.735769 0.990548 0.774171 O\n0.990548 0.735769 0.274171 O\n0.264231 0.009452 0.225829 O\n0.260263 0.058261 0.803616 O\n0.941739 0.739737 0.696384 O\n0.739737 0.941739 0.196384 O\n0.058261 0.260263 0.303616 O\n0.674055 0.617810 0.192437 O\n0.382190 0.325945 0.307563 O\n0.325945 0.382190 0.807563 O\n0.617810 0.674055 0.692437 O\n0.517982 0.255292 0.499867 O\n0.744708 0.482018 0.000133 O\n0.482018 0.744708 0.500133 O\n0.255292 0.517982 0.999867 O\n0.748109 0.529335 0.576015 O\n0.470665 0.251891 0.923985 O\n0.251891 0.470665 0.423985 O\n0.529335 0.748109 0.076015 O\n0.586012 0.327622 0.656912 O\n0.672378 0.413988 0.843088 O\n0.413988 0.672378 0.343088 O\n0.327622 0.586012 0.156912 O\n0.882389 0.170497 0.104529 O\n0.829503 0.117611 0.395471 O\n0.117611 0.829503 0.895471 O\n0.170497 0.882389 0.604529 O\n0.746726 0.944384 0.382799 O\n0.055616 0.253274 0.117201 O\n0.253274 0.055616 0.617201 O\n0.944384 0.746726 0.882799 O\n0.859899 0.916518 0.975626 O\n0.083482 0.140101 0.524374 O\n0.140101 0.083482 0.024374 O\n0.916518 0.859899 0.475626 O\n0.594251 0.870189 0.150087 O\n0.129811 0.405749 0.349913 O\n0.405749 0.129811 0.849913 O\n0.870189 0.594251 0.650087 O\n0.163722 0.592708 0.756870 O\n0.407292 0.836278 0.743130 O\n0.836278 0.407292 0.243130 O\n0.592708 0.163722 0.256870 O\n0.918420 0.661207 0.123475 O\n0.338793 0.081580 0.376525 O\n0.081580 0.338793 0.876525 O\n0.661207 0.918420 0.623475 O\n0.260838 0.455542 0.619162 O\n0.544458 0.739162 0.880838 O\n0.739162 0.544458 0.380838 O\n0.455542 0.260838 0.119162 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.1537664581914107,
"density_atomic": 0.06328810564541022,
"volume": 1327.2636168103072,
"volume_molar": 9.515438483402823,
"formula_full": "Ca4 Al8 Si16 O56",
"formula_reduced": "CaAl2(Si2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -639.69282249,
"energy_per_atom": -7.615390743928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.22082249,
"band_gap": 0.1641,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.293000Z",
"spacegroup": 15
},
{
"id": "mp-1213599",
"created_at": "2022-09-04T14:41:54.875475Z",
"structure_string": "Cs8 Na8 Nb8 O8 F40\n1.0\n8.595567 0.000000 0.000000\n0.000000 11.408619 0.000000\n0.000000 0.000000 13.536015\nCs Na Nb O F\n8 8 8 8 40\ndirect\n0.000000 0.750000 0.419115 Cs\n0.000000 0.250000 0.580885 Cs\n0.500000 0.250000 0.080885 Cs\n0.500000 0.750000 0.919115 Cs\n0.000000 0.750000 0.882889 Cs\n0.000000 0.250000 0.117111 Cs\n0.500000 0.250000 0.617111 Cs\n0.500000 0.750000 0.382889 Cs\n0.246174 0.923348 0.147287 Na\n0.753826 0.076652 0.852713 Na\n0.253826 0.423348 0.352713 Na\n0.753826 0.576652 0.147287 Na\n0.746174 0.576652 0.647287 Na\n0.246174 0.423348 0.852713 Na\n0.746174 0.076652 0.352713 Na\n0.253826 0.923348 0.647287 Na\n0.245263 0.585376 0.132758 Nb\n0.754737 0.414624 0.867242 Nb\n0.254737 0.085376 0.367242 Nb\n0.754737 0.914624 0.132758 Nb\n0.745263 0.914624 0.632758 Nb\n0.245263 0.085376 0.867242 Nb\n0.745263 0.414624 0.367242 Nb\n0.254737 0.585376 0.632758 Nb\n0.219728 0.731343 0.088877 O\n0.780272 0.268657 0.911123 O\n0.280272 0.231343 0.411123 O\n0.780272 0.768657 0.088877 O\n0.719728 0.768657 0.588877 O\n0.219728 0.231343 0.911123 O\n0.719728 0.268657 0.411123 O\n0.280272 0.731343 0.588877 O\n0.023884 0.537257 0.122857 F\n0.976116 0.462743 0.877143 F\n0.476116 0.037257 0.377143 F\n0.976116 0.962743 0.122857 F\n0.523884 0.962743 0.622857 F\n0.023884 0.037257 0.877143 F\n0.523884 0.462743 0.377143 F\n0.476116 0.537257 0.622857 F\n0.227466 0.909043 0.313941 F\n0.772534 0.090957 0.686059 F\n0.272534 0.409043 0.186059 F\n0.772534 0.590957 0.313941 F\n0.727466 0.590957 0.813941 F\n0.227466 0.409043 0.686059 F\n0.727466 0.090957 0.186059 F\n0.272534 0.909043 0.813941 F\n0.474079 0.597733 0.151814 F\n0.525921 0.402267 0.848186 F\n0.025921 0.097733 0.348186 F\n0.525921 0.902267 0.151814 F\n0.974079 0.902267 0.651814 F\n0.474079 0.097733 0.848186 F\n0.974079 0.402267 0.348186 F\n0.025921 0.597733 0.651814 F\n0.288025 0.512923 0.002075 F\n0.711975 0.487077 0.997925 F\n0.211975 0.012923 0.497925 F\n0.711975 0.987077 0.002075 F\n0.788025 0.987077 0.502075 F\n0.288025 0.012923 0.997925 F\n0.788025 0.487077 0.497925 F\n0.211975 0.512923 0.502075 F\n0.221519 0.616648 0.277627 F\n0.778481 0.383352 0.722373 F\n0.278481 0.116648 0.222373 F\n0.778481 0.883352 0.277627 F\n0.721519 0.883352 0.777627 F\n0.221519 0.116648 0.722373 F\n0.721519 0.383352 0.222373 F\n0.278481 0.616648 0.777627 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Cs",
"Na",
"Nb",
"O",
"F"
],
"chemical_system": "Cs-F-Na-Nb-O",
"density": 3.6007534147431044,
"density_atomic": 0.05424179622710966,
"volume": 1327.3896701085816,
"volume_molar": 11.10239921772756,
"formula_full": "Cs8 Na8 Nb8 O8 F40",
"formula_reduced": "CsNaNbOF5",
"formula_anonymous": "ABCDE5",
"energy": -450.00346873,
"energy_per_atom": -6.250048176805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.02746873,
"band_gap": 4.3489,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.951000Z",
"spacegroup": 60
}
]
}