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=-formula_reduced&page=115",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=113",
"results": [
{
"id": "mp-1207452",
"created_at": "2022-09-04T14:40:23.873555Z",
"structure_string": "Zr6 U4 Ge8\n1.0\n7.432117 0.000000 0.000000\n0.000000 7.232680 0.000000\n0.000000 2.472398 6.989299\nZr U Ge\n6 4 8\ndirect\n0.670891 0.749535 0.252028 Zr\n0.329109 0.250465 0.747972 Zr\n0.170891 0.750465 0.747972 Zr\n0.829109 0.249535 0.252028 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.669090 0.938224 0.683051 U\n0.330910 0.061776 0.316949 U\n0.169090 0.561776 0.316949 U\n0.830910 0.438224 0.683051 U\n0.962784 0.855835 0.415299 Ge\n0.037216 0.144165 0.584701 Ge\n0.462784 0.644165 0.584701 Ge\n0.537216 0.355835 0.415299 Ge\n0.866108 0.636307 0.989503 Ge\n0.133892 0.363693 0.010497 Ge\n0.366108 0.863693 0.010497 Ge\n0.633892 0.136307 0.989503 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"U",
"Ge"
],
"chemical_system": "Ge-U-Zr",
"density": 9.195768578061571,
"density_atomic": 0.047910102122645425,
"volume": 375.7036450041719,
"volume_molar": 12.569667968112189,
"formula_full": "Zr6 U4 Ge8",
"formula_reduced": "Zr3(UGe2)2",
"formula_anonymous": "A2B3C4",
"energy": -143.71654357,
"energy_per_atom": -7.984252420555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.71654357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4858272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.177000Z",
"spacegroup": 14
},
{
"id": "mp-766007",
"created_at": "2022-09-04T14:43:04.666980Z",
"structure_string": "Zr3 U7 O20\n1.0\n1.893320 15.454543 0.000000\n-1.893320 15.454543 0.000000\n0.000000 0.444356 6.523587\nZr U O\n3 7 20\ndirect\n0.398069 0.398069 0.201225 Zr\n0.197605 0.197605 0.597387 Zr\n0.496841 0.496841 0.498235 Zr\n0.898855 0.898855 0.698082 U\n0.797982 0.797982 0.399016 U\n0.697518 0.697518 0.098794 U\n0.298113 0.298113 0.898463 U\n0.096645 0.096645 0.300382 U\n0.597646 0.597646 0.796892 U\n0.996388 0.996388 0.001098 U\n0.921815 0.921815 0.032810 O\n0.471317 0.471317 0.183135 O\n0.772566 0.772566 0.075043 O\n0.325078 0.325078 0.226273 O\n0.423993 0.423993 0.516491 O\n0.973409 0.973409 0.667181 O\n0.874593 0.874593 0.366240 O\n0.173775 0.173775 0.281471 O\n0.823605 0.823605 0.722430 O\n0.622278 0.622278 0.125507 O\n0.270890 0.270890 0.573987 O\n0.721684 0.721684 0.432313 O\n0.374939 0.374939 0.879857 O\n0.672937 0.672937 0.765708 O\n0.569897 0.569897 0.473619 O\n0.124079 0.124079 0.620631 O\n0.221326 0.221326 0.915503 O\n0.020597 0.020597 0.332277 O\n0.072208 0.072208 0.973161 O\n0.520440 0.520440 0.820234 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"U",
"O"
],
"chemical_system": "O-U-Zr",
"density": 9.829568283565534,
"density_atomic": 0.07858227733680939,
"volume": 381.76546947625104,
"volume_molar": 7.663484648311558,
"formula_full": "Zr3 U7 O20",
"formula_reduced": "Zr3U7O20",
"formula_anonymous": "A3B7C20",
"energy": -314.83928818,
"energy_per_atom": -10.494642939333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.09928818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9989275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.800000Z",
"spacegroup": 8
},
{
"id": "mp-530524",
"created_at": "2022-09-04T14:41:22.186340Z",
"structure_string": "Zr12 Tl4 F60\n1.0\n8.119966 0.000000 0.000000\n-1.399600 8.005993 0.000000\n-2.811152 -3.364718 15.660528\nZr Tl F\n12 4 60\ndirect\n0.248248 0.679983 0.909847 Zr\n0.179152 0.750235 0.660176 Zr\n0.324570 0.179603 0.872653 Zr\n0.251697 0.678288 0.410964 Zr\n0.175597 0.752478 0.162065 Zr\n0.321442 0.176204 0.376268 Zr\n0.250357 0.250630 0.125199 Zr\n0.679428 0.820482 0.625248 Zr\n0.820873 0.249595 0.839039 Zr\n0.749696 0.320623 0.589805 Zr\n0.677858 0.819015 0.123703 Zr\n0.822241 0.252507 0.341060 Zr\n0.249753 0.250122 0.624726 Tl\n0.747484 0.747998 0.874730 Tl\n0.752384 0.750176 0.376206 Tl\n0.749969 0.322037 0.088249 Tl\n0.026668 0.790117 0.894507 F\n0.033394 0.470446 0.872337 F\n0.054688 0.158195 0.842409 F\n0.031022 0.789186 0.392169 F\n0.170742 0.658571 0.774810 F\n0.250327 0.966821 0.766043 F\n0.036890 0.467561 0.378062 F\n0.221440 0.216932 0.996122 F\n0.212279 0.972072 0.605130 F\n0.322939 0.951341 0.921077 F\n0.156502 0.672882 0.525424 F\n0.052563 0.157617 0.335257 F\n0.337198 0.447882 0.914876 F\n0.176632 0.652342 0.274695 F\n0.285174 0.290706 0.764022 F\n0.288942 0.528553 0.643368 F\n0.249943 0.963178 0.269137 F\n0.211136 0.214701 0.485377 F\n0.222219 0.989574 0.112111 F\n0.329732 0.949337 0.423808 F\n0.159794 0.683189 0.028224 F\n0.468148 0.711135 0.854163 F\n0.449891 0.829072 0.671623 F\n0.345490 0.444861 0.407718 F\n0.280268 0.276276 0.255320 F\n0.278213 0.509621 0.140755 F\n0.465560 0.745025 0.516691 F\n0.529508 0.249880 0.974880 F\n0.473903 0.714899 0.356115 F\n0.550109 0.169662 0.821800 F\n0.443619 0.816142 0.170539 F\n0.528087 0.288088 0.644787 F\n0.464051 0.752472 0.014310 F\n0.533672 0.249050 0.483251 F\n0.708072 0.469816 0.855891 F\n0.712157 0.710480 0.735662 F\n0.656653 0.550244 0.585780 F\n0.548426 0.174557 0.328117 F\n0.506038 0.275313 0.144559 F\n0.862842 0.327366 0.970823 F\n0.670307 0.050008 0.578428 F\n0.781037 0.025523 0.893121 F\n0.790491 0.788864 0.515085 F\n0.756720 0.033225 0.732610 F\n0.710824 0.473219 0.359490 F\n0.719956 0.716048 0.237082 F\n0.828646 0.343888 0.724192 F\n0.635767 0.555098 0.086747 F\n0.949902 0.842716 0.664250 F\n0.844533 0.327752 0.475746 F\n0.669009 0.040436 0.077121 F\n0.787362 0.028502 0.393811 F\n0.790367 0.780026 0.013731 F\n0.966156 0.533681 0.624848 F\n0.744186 0.033934 0.233453 F\n0.830569 0.344700 0.230453 F\n0.971396 0.210201 0.606322 F\n0.952414 0.856272 0.163610 F\n0.970438 0.549128 0.125783 F\n0.994242 0.211640 0.112430 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Zr",
"Tl",
"F"
],
"chemical_system": "F-Tl-Zr",
"density": 4.978237962575119,
"density_atomic": 0.07465136876624141,
"volume": 1018.0657268051119,
"volume_molar": 8.06701988125275,
"formula_full": "Zr12 Tl4 F60",
"formula_reduced": "Zr3TlF15",
"formula_anonymous": "AB3C15",
"energy": -500.52272381,
"energy_per_atom": -6.585825313289473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.80272381,
"band_gap": 3.4196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.842000Z",
"spacegroup": 1
},
{
"id": "mp-17315",
"created_at": "2022-09-04T14:40:16.669979Z",
"structure_string": "Zr6 Tl4 O2 F24\n1.0\n10.416096 -3.932446 0.000000\n10.416096 3.932446 0.000000\n8.931458 0.000000 6.647424\nZr Tl O F\n6 4 2 24\ndirect\n0.424336 0.424336 0.970877 Zr\n0.970877 0.424336 0.424336 Zr\n0.424336 0.970877 0.424336 Zr\n0.575664 0.029123 0.575664 Zr\n0.575664 0.575664 0.029123 Zr\n0.029123 0.575664 0.575664 Zr\n0.859963 0.859963 0.859963 Tl\n0.140037 0.140037 0.140037 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.713149 0.713149 0.713149 O\n0.286851 0.286851 0.286851 O\n0.707154 0.707154 0.371746 F\n0.371746 0.707154 0.707154 F\n0.707154 0.371746 0.707154 F\n0.292846 0.628254 0.292846 F\n0.292846 0.292846 0.628254 F\n0.628254 0.292846 0.292846 F\n0.909514 0.909514 0.404170 F\n0.404170 0.909514 0.909514 F\n0.647368 0.352632 0.000000 F\n0.352632 0.000000 0.647368 F\n0.000000 0.647368 0.352632 F\n0.352632 0.647368 0.000000 F\n0.647368 0.000000 0.352632 F\n0.000000 0.352632 0.647368 F\n0.916939 0.351659 0.351659 F\n0.351659 0.351659 0.916939 F\n0.351659 0.916939 0.351659 F\n0.648341 0.083061 0.648341 F\n0.083061 0.648341 0.648341 F\n0.648341 0.648341 0.083061 F\n0.595830 0.090486 0.090486 F\n0.090486 0.090486 0.595830 F\n0.090486 0.595830 0.090486 F\n0.909514 0.404170 0.909514 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"O",
"F"
],
"chemical_system": "F-O-Tl-Zr",
"density": 5.64982964227078,
"density_atomic": 0.06610759880847382,
"volume": 544.566746468871,
"volume_molar": 9.109604445696595,
"formula_full": "Zr6 Tl4 O2 F24",
"formula_reduced": "Zr3Tl2OF12",
"formula_anonymous": "AB2C3D12",
"energy": -246.59525186,
"energy_per_atom": -6.849868107222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.13325186000003,
"band_gap": 4.3166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.445000Z",
"spacegroup": 166
},
{
"id": "mp-1207399",
"created_at": "2022-09-04T14:45:26.933660Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n1.929294 7.443185 0.000000\n-1.929294 7.443185 0.000000\n0.000000 6.019014 13.229257\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.845509 0.845509 0.380237 Zr\n0.154491 0.154491 0.619763 Zr\n0.831598 0.831598 0.801557 Tl\n0.168402 0.168402 0.198443 Tl\n0.457287 0.457287 0.197955 Cu\n0.542713 0.542713 0.802045 Cu\n0.855097 0.855097 0.190710 Se\n0.144903 0.144903 0.809290 Se\n0.796264 0.796264 0.581483 Se\n0.203736 0.203736 0.418517 Se\n0.482906 0.482906 0.352888 Se\n0.517094 0.517094 0.647112 Se\n0.607345 0.607345 0.042111 Se\n0.392655 0.392655 0.957889 Se\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl-Zr",
"density": 6.298742712303581,
"density_atomic": 0.039479221743468455,
"volume": 379.94669949342756,
"volume_molar": 15.253950037645609,
"formula_full": "Zr3 Tl2 Cu2 Se8",
"formula_reduced": "Zr3Tl2(CuSe4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -84.67012387,
"energy_per_atom": -5.644674924666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.89412387,
"band_gap": 0.3181999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.002000Z",
"spacegroup": 12
},
{
"id": "mp-1207410",
"created_at": "2022-09-04T14:46:34.981385Z",
"structure_string": "Zr3 Tl2 Cu2 S8\n1.0\n1.858984 7.271334 0.000000\n-1.858984 7.271334 0.000000\n0.000000 5.851624 12.732003\nZr Tl Cu S\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.845255 0.845255 0.381430 Zr\n0.154745 0.154745 0.618570 Zr\n0.826713 0.826713 0.801606 Tl\n0.173287 0.173287 0.198394 Tl\n0.459124 0.459124 0.196100 Cu\n0.540876 0.540876 0.803900 Cu\n0.861144 0.861144 0.191048 S\n0.138856 0.138856 0.808952 S\n0.791556 0.791556 0.581496 S\n0.208444 0.208444 0.418504 S\n0.477281 0.477281 0.351002 S\n0.522719 0.522719 0.648998 S\n0.602617 0.602617 0.042052 S\n0.397383 0.397383 0.957948 S\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cu",
"S"
],
"chemical_system": "Cu-S-Tl-Zr",
"density": 5.14292798044033,
"density_atomic": 0.04357875164761025,
"volume": 344.2044444341618,
"volume_molar": 13.818984097334138,
"formula_full": "Zr3 Tl2 Cu2 S8",
"formula_reduced": "Zr3Tl2(CuS4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -92.17123699,
"energy_per_atom": -6.144749132666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.14723699,
"band_gap": 0.7078000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.888000Z",
"spacegroup": 12
},
{
"id": "mp-977585",
"created_at": "2022-09-04T14:45:07.319678Z",
"structure_string": "Zr3 Tl1\n1.0\n4.491154 0.000000 0.000000\n0.000000 4.491154 0.000000\n0.000000 0.000000 4.491154\nZr Tl\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Tl"
],
"chemical_system": "Tl-Zr",
"density": 8.763011739851516,
"density_atomic": 0.04415563655263752,
"volume": 90.58866120595131,
"volume_molar": 13.638441726054754,
"formula_full": "Zr3 Tl1",
"formula_reduced": "Zr3Tl",
"formula_anonymous": "AB3",
"energy": -28.48349796,
"energy_per_atom": -7.12087449,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.48349796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.736000Z",
"spacegroup": 221
},
{
"id": "mp-1215394",
"created_at": "2022-09-04T14:42:27.904078Z",
"structure_string": "Zr3 Ti1 Zn8\n1.0\n8.610581 -2.602420 0.000000\n8.610581 2.602420 0.000000\n7.824038 0.000000 4.438368\nZr Ti Zn\n3 1 8\ndirect\n0.624410 0.624410 0.624410 Zr\n0.002004 0.002004 0.002004 Zr\n0.498235 0.498235 0.498235 Zr\n0.125510 0.125510 0.125510 Ti\n0.563013 0.063169 0.563013 Zn\n0.062342 0.561049 0.062342 Zn\n0.063169 0.563013 0.563013 Zn\n0.561049 0.062342 0.062342 Zn\n0.812483 0.812483 0.812483 Zn\n0.312429 0.312429 0.312429 Zn\n0.563013 0.563013 0.063169 Zn\n0.062342 0.062342 0.561049 Zn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Zn"
],
"chemical_system": "Ti-Zn-Zr",
"density": 7.0525392071320985,
"density_atomic": 0.060327884701471206,
"volume": 198.9129912209131,
"volume_molar": 9.982350267708192,
"formula_full": "Zr3 Ti1 Zn8",
"formula_reduced": "Zr3TiZn8",
"formula_anonymous": "AB3C8",
"energy": -46.90178201,
"energy_per_atom": -3.9084818341666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.90178201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8569016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.733000Z",
"spacegroup": 160
},
{
"id": "mp-1335741",
"created_at": "2022-09-04T14:40:28.810047Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n-5.867392 0.000000 0.000000\n2.933157 5.157094 0.000000\n-0.003541 -3.349539 -9.607145\nZr Ti Pb O\n3 1 4 12\ndirect\n0.649381 0.412537 0.886338 Zr\n0.146410 0.913789 0.377920 Zr\n0.896549 0.161095 0.631807 Zr\n0.400216 0.666523 0.133475 Ti\n0.801226 0.343466 0.260149 Pb\n0.306082 0.834405 0.776670 Pb\n0.554287 0.591032 0.514915 Pb\n0.058015 0.097693 0.020759 Pb\n0.752981 0.754103 0.231294 O\n0.275563 0.254519 0.741458 O\n0.968099 0.007103 0.484418 O\n0.472356 0.511129 0.993031 O\n0.965311 0.504714 0.487273 O\n0.467016 0.985467 0.002098 O\n0.003164 0.482488 0.021851 O\n0.490914 0.975138 0.516349 O\n0.258453 0.727641 0.258435 O\n0.751122 0.223377 0.771751 O\n0.280376 0.263359 0.239628 O\n0.779078 0.751422 0.742582 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.667688809360055,
"density_atomic": 0.0687995342579241,
"volume": 290.6996423118441,
"volume_molar": 8.753170824417886,
"formula_full": "Zr3 Ti1 Pb4 O12",
"formula_reduced": "Zr3Ti(PbO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -133.50019621,
"energy_per_atom": -6.675009810500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.25619621,
"band_gap": 0.1210999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.379000Z",
"spacegroup": 1
},
{
"id": "mp-1215936",
"created_at": "2022-09-04T14:42:03.843271Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n11.728188 0.000000 0.000000\n0.000000 4.250151 0.000000\n0.000000 0.122824 5.935743\nZr Ti Pb O\n3 1 4 12\ndirect\n0.245665 0.031216 0.527199 Zr\n0.500000 0.030862 0.029210 Zr\n0.754335 0.031216 0.527199 Zr\n0.000000 0.053719 0.030922 Ti\n0.500000 0.583089 0.578335 Pb\n0.759713 0.586951 0.071864 Pb\n0.000000 0.580709 0.586352 Pb\n0.240287 0.586951 0.071864 Pb\n0.620513 0.987135 0.745337 O\n0.878207 0.987337 0.239206 O\n0.115712 0.979179 0.764656 O\n0.365228 0.985362 0.248735 O\n0.379487 0.987135 0.745337 O\n0.634772 0.985362 0.248735 O\n0.884288 0.979179 0.764656 O\n0.121793 0.987337 0.239206 O\n0.500000 0.511521 0.984226 O\n0.758292 0.512227 0.487407 O\n0.000000 0.479203 0.000060 O\n0.241708 0.512227 0.487407 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.5335314951871375,
"density_atomic": 0.06759578682347898,
"volume": 295.8764286926404,
"volume_molar": 8.909047505765916,
"formula_full": "Zr3 Ti1 Pb4 O12",
"formula_reduced": "Zr3Ti(PbO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -164.00415519,
"energy_per_atom": -8.2002077595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.76015519,
"band_gap": 3.2190000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.193000Z",
"spacegroup": 6
},
{
"id": "mp-1215966",
"created_at": "2022-09-04T14:43:51.349413Z",
"structure_string": "Zr3 Ti1 Pb4 O12\n1.0\n1.711944 4.795244 -2.915677\n-1.725637 -4.808765 -3.017169\n-8.481512 4.800292 2.921956\nZr Ti Pb O\n3 1 4 12\ndirect\n0.350506 0.701125 0.113662 Zr\n0.854701 0.708291 0.622080 Zr\n0.103647 0.207098 0.368193 Zr\n0.600218 0.200002 0.866525 Ti\n0.197611 0.396385 0.739851 Pb\n0.695008 0.388925 0.223330 Pb\n0.448340 0.894053 0.485085 Pb\n0.939563 0.881548 0.979241 Pb\n0.767584 0.014603 0.768706 O\n0.279585 0.004022 0.258542 O\n0.476578 0.508479 0.515582 O\n0.968196 0.495840 0.006969 O\n0.973324 0.008013 0.512727 O\n0.479452 0.012436 0.997902 O\n0.498826 0.495662 0.978149 O\n0.999428 0.508514 0.483652 O\n0.272377 0.013924 0.741565 O\n0.755994 0.004872 0.228249 O\n0.777388 0.497012 0.760372 O\n0.285074 0.505996 0.257418 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.667688159219035,
"density_atomic": 0.06879952842443236,
"volume": 290.6996669601811,
"volume_molar": 8.75317156659666,
"formula_full": "Zr3 Ti1 Pb4 O12",
"formula_reduced": "Zr3Ti(PbO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -163.92573638,
"energy_per_atom": -8.196286819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.68173638,
"band_gap": 2.8966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.355000Z",
"spacegroup": 1
},
{
"id": "mp-1207388",
"created_at": "2022-09-04T14:42:57.594188Z",
"structure_string": "Zr3 Ti1 O8\n1.0\n-2.549876 2.549876 5.312862\n2.549876 -2.549876 5.312862\n2.549876 2.549876 -5.312862\nZr Ti O\n3 1 8\ndirect\n0.250000 0.750000 0.500000 Zr\n0.750000 0.250000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Ti\n0.550259 0.134113 0.000000 O\n0.134113 0.550258 0.000000 O\n0.865887 0.865887 0.416146 O\n0.449742 0.449742 0.583854 O\n0.312849 0.867166 0.000000 O\n0.867166 0.312849 0.000000 O\n0.132834 0.132834 0.445683 O\n0.687151 0.687151 0.554317 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 5.402380711012256,
"density_atomic": 0.08684695516043328,
"volume": 138.17410153104706,
"volume_molar": 6.934199073387474,
"formula_full": "Zr3 Ti1 O8",
"formula_reduced": "Zr3TiO8",
"formula_anonymous": "AB3C8",
"energy": -117.56412143,
"energy_per_atom": -9.797010119166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.06812143000002,
"band_gap": 3.2762,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.089000Z",
"spacegroup": 121
}
]
}