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=decomposes_to&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=49",
"results": [
{
"id": "mp-1639498",
"created_at": "2022-09-04T14:43:34.628778Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.941517 0.084966 -0.396677\n-0.127127 9.717698 2.974304\n2.632733 0.148605 14.919522\nLi Mn Co O\n14 8 2 24\ndirect\n0.499998 0.000000 0.166666 Li\n0.999997 0.000001 0.666667 Li\n0.497322 0.254323 0.331883 Li\n0.000084 0.254174 0.831971 Li\n0.502673 0.745675 0.001451 Li\n0.999911 0.745828 0.501364 Li\n0.008326 0.757376 0.170488 Li\n0.506861 0.756562 0.670382 Li\n0.991671 0.242625 0.162848 Li\n0.493140 0.243443 0.662951 Li\n0.508341 0.242906 0.005516 Li\n0.007565 0.242239 0.505359 Li\n0.491669 0.757090 0.327821 Li\n0.992444 0.757759 0.827978 Li\n0.993224 0.003963 0.003713 Mn\n0.492286 0.003890 0.503817 Mn\n0.006777 0.996032 0.329613 Mn\n0.507715 0.996110 0.829523 Mn\n0.990897 0.501315 0.333380 Mn\n0.500689 0.501725 0.830988 Mn\n0.009127 0.498687 0.999949 Mn\n0.499309 0.498265 0.502344 Mn\n0.999997 0.500001 0.666666 Co\n0.500000 0.500000 0.166666 Co\n0.011431 0.105706 0.423490 O\n0.512357 0.105769 0.923382 O\n0.487642 0.894234 0.409952 O\n0.988570 0.894297 0.909842 O\n0.456109 0.619269 0.246064 O\n0.961963 0.618362 0.744401 O\n0.543887 0.380727 0.087270 O\n0.038032 0.381642 0.588932 O\n0.992418 0.117963 0.075927 O\n0.491730 0.118078 0.575963 O\n0.007583 0.882039 0.257409 O\n0.508270 0.881923 0.757371 O\n0.527108 0.107980 0.264281 O\n0.029526 0.108062 0.764340 O\n0.472892 0.892020 0.069052 O\n0.970473 0.891943 0.568992 O\n0.009458 0.615286 0.082438 O\n0.461771 0.615371 0.583658 O\n0.990540 0.384711 0.250895 O\n0.538222 0.384634 0.749674 O\n0.958274 0.616717 0.416727 O\n0.466001 0.616940 0.915055 O\n0.533994 0.383058 0.418280 O\n0.041724 0.383282 0.916605 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.953928427819904,
"density_atomic": 0.11005296577661187,
"volume": 436.1536253137561,
"volume_molar": 5.472038592966122,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.95866922,
"energy_per_atom": -6.8949722754166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.85066922,
"band_gap": 0.3913000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.264000Z",
"spacegroup": 2
},
{
"id": "mp-18741",
"created_at": "2022-09-04T14:43:34.665328Z",
"structure_string": "Rb2 Li2 Cr2 O8\n1.0\n2.748883 -4.761206 0.000000\n2.748883 4.761206 0.000000\n0.000000 0.000000 9.333174\nRb Li Cr O\n2 2 2 8\ndirect\n0.000000 0.000000 0.497139 Rb\n0.000000 0.000000 0.997139 Rb\n0.666667 0.333333 0.680324 Li\n0.333333 0.666667 0.180324 Li\n0.333333 0.666667 0.791331 Cr\n0.666667 0.333333 0.291331 Cr\n0.611237 0.962206 0.734202 O\n0.037794 0.649031 0.734202 O\n0.350969 0.388763 0.734202 O\n0.962206 0.611237 0.234202 O\n0.666667 0.333333 0.470002 O\n0.333333 0.666667 0.970002 O\n0.388763 0.350969 0.234202 O\n0.649031 0.037794 0.234202 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Rb",
"density": 2.833018638118235,
"density_atomic": 0.05730538699988322,
"volume": 244.3051296386591,
"volume_molar": 10.508856279100378,
"formula_full": "Rb2 Li2 Cr2 O8",
"formula_reduced": "RbLiCrO4",
"formula_anonymous": "ABCD4",
"energy": -93.93772624,
"energy_per_atom": -6.709837588571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.44372624,
"band_gap": 2.7642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.398000Z",
"spacegroup": 159
},
{
"id": "mp-571056",
"created_at": "2022-09-04T14:43:34.827839Z",
"structure_string": "Cs32 Sn32\n1.0\n14.791986 0.000000 0.000000\n0.000000 14.791986 0.000000\n0.000000 0.000000 14.791986\nCs Sn\n32 32\ndirect\n0.663422 0.933857 0.141140 Cs\n0.333339 0.333339 0.333339 Cs\n0.336578 0.933857 0.858860 Cs\n0.666661 0.333339 0.666661 Cs\n0.641140 0.566143 0.836578 Cs\n0.833339 0.833339 0.833339 Cs\n0.833339 0.166661 0.166661 Cs\n0.566143 0.836578 0.641140 Cs\n0.166661 0.833339 0.166661 Cs\n0.663422 0.066143 0.858860 Cs\n0.336578 0.066143 0.141140 Cs\n0.163422 0.641140 0.433857 Cs\n0.166661 0.166661 0.833339 Cs\n0.358860 0.433857 0.836578 Cs\n0.333339 0.666661 0.666661 Cs\n0.641140 0.433857 0.163422 Cs\n0.666661 0.666661 0.333339 Cs\n0.141140 0.336578 0.066143 Cs\n0.066143 0.858860 0.663422 Cs\n0.433857 0.163422 0.641140 Cs\n0.433857 0.836578 0.358860 Cs\n0.858860 0.663422 0.066143 Cs\n0.933857 0.141140 0.663422 Cs\n0.566143 0.163422 0.358860 Cs\n0.933857 0.858860 0.336578 Cs\n0.358860 0.566143 0.163422 Cs\n0.836578 0.641140 0.566143 Cs\n0.066143 0.141140 0.336578 Cs\n0.836578 0.358860 0.433857 Cs\n0.141140 0.663422 0.933857 Cs\n0.163422 0.358860 0.566143 Cs\n0.858860 0.336578 0.933857 Cs\n0.422939 0.679775 0.933368 Sn\n0.071393 0.928607 0.928607 Sn\n0.922939 0.566632 0.820225 Sn\n0.571393 0.428607 0.428607 Sn\n0.077061 0.566632 0.179775 Sn\n0.428607 0.571393 0.428607 Sn\n0.320225 0.066632 0.422939 Sn\n0.179775 0.922939 0.433368 Sn\n0.071393 0.071393 0.071393 Sn\n0.179775 0.077061 0.566632 Sn\n0.922939 0.433368 0.179775 Sn\n0.933368 0.422939 0.679775 Sn\n0.077061 0.433368 0.820225 Sn\n0.566632 0.179775 0.077061 Sn\n0.571393 0.571393 0.571393 Sn\n0.820225 0.077061 0.433368 Sn\n0.577061 0.679775 0.066632 Sn\n0.679775 0.933368 0.422939 Sn\n0.679775 0.066632 0.577061 Sn\n0.422939 0.320225 0.066632 Sn\n0.820225 0.922939 0.566632 Sn\n0.928607 0.071393 0.928607 Sn\n0.566632 0.820225 0.922939 Sn\n0.428607 0.428607 0.571393 Sn\n0.577061 0.320225 0.933368 Sn\n0.433368 0.179775 0.922939 Sn\n0.933368 0.577061 0.320225 Sn\n0.066632 0.422939 0.320225 Sn\n0.320225 0.933368 0.577061 Sn\n0.928607 0.928607 0.071393 Sn\n0.066632 0.577061 0.679775 Sn\n0.433368 0.820225 0.077061 Sn\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Cs",
"Sn"
],
"chemical_system": "Cs-Sn",
"density": 4.131016431332376,
"density_atomic": 0.019774272408230903,
"volume": 3236.5286913596096,
"volume_molar": 30.454423989290884,
"formula_full": "Cs32 Sn32",
"formula_reduced": "CsSn",
"formula_anonymous": "AB",
"energy": -176.6474786,
"energy_per_atom": -2.760116853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.6474786,
"band_gap": 1.0631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2224002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.477000Z",
"spacegroup": 218
},
{
"id": "mp-18609",
"created_at": "2022-09-04T14:43:35.161388Z",
"structure_string": "K8 Se20\n1.0\n6.673388 0.000000 0.000000\n0.000000 6.948309 0.000000\n0.000000 0.000000 19.812571\nK Se\n8 20\ndirect\n0.851772 0.067860 0.506994 K\n0.351772 0.432140 0.493006 K\n0.148228 0.567860 0.993006 K\n0.648228 0.932140 0.006994 K\n0.087157 0.824293 0.318659 K\n0.587157 0.675707 0.681341 K\n0.912843 0.324293 0.181341 K\n0.412843 0.175707 0.818659 K\n0.465210 0.727591 0.191597 Se\n0.965210 0.772409 0.808403 Se\n0.534790 0.227591 0.308403 Se\n0.034790 0.272409 0.691597 Se\n0.241443 0.932052 0.129300 Se\n0.741443 0.567948 0.870700 Se\n0.758557 0.432052 0.370700 Se\n0.258557 0.067948 0.629300 Se\n0.903407 0.834138 0.156409 Se\n0.403407 0.665862 0.843591 Se\n0.096593 0.334138 0.343591 Se\n0.596593 0.165862 0.656409 Se\n0.065988 0.583649 0.637354 Se\n0.565988 0.916351 0.362646 Se\n0.934012 0.083649 0.862646 Se\n0.434012 0.416351 0.137354 Se\n0.879055 0.573395 0.536151 Se\n0.379055 0.926605 0.463849 Se\n0.120945 0.073395 0.963849 Se\n0.620945 0.426605 0.036151 Se\n",
"nsites": 28,
"nelements": 2,
"elements": [
"K",
"Se"
],
"chemical_system": "K-Se",
"density": 3.4198005038058095,
"density_atomic": 0.03047836709293084,
"volume": 918.6843873435178,
"volume_molar": 19.75873819498938,
"formula_full": "K8 Se20",
"formula_reduced": "K2Se5",
"formula_anonymous": "A2B5",
"energy": -104.34681597,
"energy_per_atom": -3.726671998928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.90681597,
"band_gap": 0.8923999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.681000Z",
"spacegroup": 19
},
{
"id": "mp-569073",
"created_at": "2022-09-04T14:43:35.511441Z",
"structure_string": "Li3 Sn3\n1.0\n3.224093 0.000000 0.000000\n0.000000 5.181401 0.000000\n0.000000 2.118356 7.512383\nLi Sn\n3 3\ndirect\n0.500000 0.268026 0.668299 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.731974 0.331701 Li\n0.000000 0.241273 0.338054 Sn\n0.000000 0.758727 0.661946 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Sn"
],
"chemical_system": "Li-Sn",
"density": 4.987740096502195,
"density_atomic": 0.047810002221728924,
"volume": 125.49675216858891,
"volume_molar": 12.595985108034629,
"formula_full": "Li3 Sn3",
"formula_reduced": "LiSn",
"formula_anonymous": "AB",
"energy": -19.7106861,
"energy_per_atom": -3.28511435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.7106861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.142000Z",
"spacegroup": 10
},
{
"id": "mp-1186591",
"created_at": "2022-09-04T14:43:35.547610Z",
"structure_string": "Pm1 Ho1 In2\n1.0\n0.000000 3.808961 3.808961\n3.808961 0.000000 3.808961\n3.808961 3.808961 0.000000\nPm Ho In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Ho",
"In"
],
"chemical_system": "Ho-In-Pm",
"density": 8.106704766064134,
"density_atomic": 0.036191819547129724,
"volume": 110.52221330820682,
"volume_molar": 16.63950814121917,
"formula_full": "Pm1 Ho1 In2",
"formula_reduced": "PmHoIn2",
"formula_anonymous": "ABC2",
"energy": -16.70443934,
"energy_per_atom": -4.176109835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.70443934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.208000Z",
"spacegroup": 225
},
{
"id": "mp-1523171",
"created_at": "2022-09-04T14:43:35.622127Z",
"structure_string": "Na1 Eu1 Zr1 Sb1 O6\n1.0\n0.000000 -4.077964 -4.077964\n4.077964 0.000000 -4.077964\n4.077964 -4.077964 0.000000\nNa Eu Zr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sb\n0.756200 0.243800 0.243800 O\n0.243800 0.756200 0.756200 O\n0.756200 0.243800 0.756200 O\n0.243800 0.756200 0.243800 O\n0.756200 0.756200 0.243800 O\n0.243800 0.243800 0.756200 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Zr",
"Sb",
"O"
],
"chemical_system": "Eu-Na-O-Sb-Zr",
"density": 5.92482090061481,
"density_atomic": 0.0737292543461184,
"volume": 135.63137303756642,
"volume_molar": 8.167912199042938,
"formula_full": "Na1 Eu1 Zr1 Sb1 O6",
"formula_reduced": "NaEuZrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.99500028,
"energy_per_atom": -8.199500028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.87300028,
"band_gap": 0.0907,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.188000Z",
"spacegroup": 216
},
{
"id": "mp-23020",
"created_at": "2022-09-04T14:43:35.653526Z",
"structure_string": "Bi4 Se4 I4\n1.0\n4.273991 0.000000 0.000000\n0.000000 9.037106 0.000000\n0.000000 0.000000 11.277488\nBi Se I\n4 4 4\ndirect\n0.750000 0.610746 0.371898 Bi\n0.250000 0.389254 0.628102 Bi\n0.750000 0.110746 0.128102 Bi\n0.250000 0.889254 0.871898 Bi\n0.250000 0.671597 0.538724 Se\n0.750000 0.828403 0.038724 Se\n0.250000 0.171597 0.961276 Se\n0.750000 0.328403 0.461276 Se\n0.250000 0.976062 0.315752 I\n0.750000 0.523938 0.815752 I\n0.250000 0.476062 0.184248 I\n0.750000 0.023938 0.684248 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"Se",
"I"
],
"chemical_system": "Bi-I-Se",
"density": 6.325858300086527,
"density_atomic": 0.027549003407539022,
"volume": 435.5874447609272,
"volume_molar": 21.859740880325237,
"formula_full": "Bi4 Se4 I4",
"formula_reduced": "BiSeI",
"formula_anonymous": "ABC",
"energy": -44.03586552,
"energy_per_atom": -3.66965546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.63186552,
"band_gap": 1.5764000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.959000Z",
"spacegroup": 62
},
{
"id": "mp-1026635",
"created_at": "2022-09-04T14:43:35.761259Z",
"structure_string": "Cs1 Ba1 Mg14\n1.0\n7.057790 -0.000000 0.000000\n-3.528895 6.112225 0.000000\n0.000000 -0.000000 10.532473\nCs Ba Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Cs\n0.166667 0.333333 0.625000 Ba\n0.173236 0.836618 0.125000 Mg\n0.177974 0.838986 0.625000 Mg\n0.663382 0.326764 0.125000 Mg\n0.661014 0.322026 0.625000 Mg\n0.663382 0.836618 0.125000 Mg\n0.661014 0.838986 0.625000 Mg\n0.352847 0.147153 0.378531 Mg\n0.352847 0.147153 0.871469 Mg\n0.352847 0.705694 0.378531 Mg\n0.352847 0.705694 0.871469 Mg\n0.794306 0.147153 0.378531 Mg\n0.794306 0.147153 0.871469 Mg\n0.833333 0.666667 0.375648 Mg\n0.833333 0.666667 0.874352 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Ba",
"Mg"
],
"chemical_system": "Ba-Cs-Mg",
"density": 2.2311978898854252,
"density_atomic": 0.035214502989480055,
"volume": 454.35825133695124,
"volume_molar": 17.101308406366115,
"formula_full": "Cs1 Ba1 Mg14",
"formula_reduced": "CsBaMg14",
"formula_anonymous": "ABC14",
"energy": -22.18834196,
"energy_per_atom": -1.3867713725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.18834196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.469000Z",
"spacegroup": 187
},
{
"id": "mp-1209886",
"created_at": "2022-09-04T14:43:34.647531Z",
"structure_string": "Nd6 Ta2 Cl12 O8\n1.0\n6.463141 -11.194488 0.000000\n6.463141 11.194488 0.000000\n0.000000 0.000000 3.956547\nNd Ta Cl O\n6 2 12 8\ndirect\n0.718910 0.115107 0.750000 Nd\n0.281090 0.884893 0.250000 Nd\n0.396197 0.281090 0.750000 Nd\n0.603803 0.718910 0.250000 Nd\n0.884893 0.603803 0.750000 Nd\n0.115107 0.396197 0.250000 Nd\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.930160 0.372673 0.750000 Cl\n0.069840 0.627327 0.250000 Cl\n0.442513 0.069840 0.750000 Cl\n0.557487 0.930160 0.250000 Cl\n0.627327 0.557487 0.750000 Cl\n0.372673 0.442513 0.250000 Cl\n0.750834 0.894020 0.750000 Cl\n0.249166 0.105980 0.250000 Cl\n0.143186 0.249166 0.750000 Cl\n0.856814 0.750834 0.250000 Cl\n0.105980 0.856814 0.750000 Cl\n0.894020 0.143186 0.250000 Cl\n0.492201 0.692441 0.750000 O\n0.507799 0.307559 0.250000 O\n0.200240 0.507799 0.750000 O\n0.799760 0.492201 0.250000 O\n0.307559 0.799760 0.750000 O\n0.692441 0.200240 0.250000 O\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nd",
"Ta",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Ta",
"density": 5.164935742386283,
"density_atomic": 0.04890619113655276,
"volume": 572.5246507506622,
"volume_molar": 12.31365726925117,
"formula_full": "Nd6 Ta2 Cl12 O8",
"formula_reduced": "Nd3Ta(Cl3O2)2",
"formula_anonymous": "AB3C4D6",
"energy": -201.76219615,
"energy_per_atom": -7.205792719642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.89819615,
"band_gap": 3.5751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.120000Z",
"spacegroup": 176
},
{
"id": "mp-1207552",
"created_at": "2022-09-04T14:43:34.669672Z",
"structure_string": "Zn4 O8 F8\n1.0\n3.119460 0.000000 0.000000\n1.559730 9.944470 0.000000\n1.559730 0.000000 12.458335\nZn O F\n4 8 8\ndirect\n0.875000 0.250000 0.250000 Zn\n0.875000 0.750000 0.250000 Zn\n0.875000 0.250000 0.750000 Zn\n0.375000 0.750000 0.750000 Zn\n0.780975 0.248818 0.459755 O\n0.759270 0.751182 0.459755 O\n0.970207 0.248818 0.540245 O\n0.969025 0.251182 0.040245 O\n0.489548 0.751182 0.540245 O\n0.990730 0.748818 0.040245 O\n0.779793 0.251182 0.959755 O\n0.260452 0.748818 0.959755 O\n0.476266 0.124588 0.250688 F\n0.273046 0.875412 0.250688 F\n0.399146 0.124588 0.749312 F\n0.273734 0.375412 0.249312 F\n0.851543 0.875412 0.749312 F\n0.476954 0.624588 0.249312 F\n0.350854 0.375412 0.750688 F\n0.898457 0.624588 0.750688 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"O",
"F"
],
"chemical_system": "F-O-Zn",
"density": 2.3271343681917003,
"density_atomic": 0.051749830046871795,
"volume": 386.47469918036904,
"volume_molar": 11.637025193214194,
"formula_full": "Zn4 O8 F8",
"formula_reduced": "Zn(OF)2",
"formula_anonymous": "AB2C2",
"energy": -87.89654379,
"energy_per_atom": -4.3948271895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.91254379,
"band_gap": 0.8778999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9973014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.962000Z",
"spacegroup": 70
},
{
"id": "mp-556697",
"created_at": "2022-09-04T14:43:24.087660Z",
"structure_string": "Ca2 Ta4 Bi4 O18\n1.0\n2.747021 -12.677473 0.000000\n2.747021 12.677473 0.000000\n0.000000 0.000000 5.556362\nCa Ta Bi O\n2 4 4 18\ndirect\n0.755430 0.755430 0.499305 Ca\n0.244570 0.244570 0.999305 Ca\n0.828999 0.666798 0.034308 Ta\n0.171001 0.333202 0.534308 Ta\n0.333202 0.171001 0.534308 Ta\n0.666798 0.828999 0.034308 Ta\n0.018587 0.417050 0.957211 Bi\n0.417050 0.018587 0.957211 Bi\n0.582950 0.981413 0.457211 Bi\n0.981413 0.582950 0.457211 Bi\n0.678703 0.985815 0.051827 O\n0.538754 0.366927 0.844691 O\n0.672242 0.672242 0.072734 O\n0.327758 0.327758 0.572734 O\n0.366927 0.538754 0.844691 O\n0.263275 0.762347 0.232925 O\n0.014185 0.321297 0.551827 O\n0.974828 0.097165 0.267967 O\n0.097165 0.974828 0.267967 O\n0.633073 0.461246 0.344691 O\n0.321297 0.014185 0.551827 O\n0.025172 0.902835 0.767967 O\n0.736725 0.237653 0.732925 O\n0.461246 0.633073 0.344691 O\n0.237653 0.736725 0.732925 O\n0.902835 0.025172 0.767967 O\n0.985815 0.678703 0.051827 O\n0.762347 0.263275 0.232925 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Ta",
"density": 8.27197112219368,
"density_atomic": 0.07235071534593757,
"volume": 387.0037755137715,
"volume_molar": 8.323540038554905,
"formula_full": "Ca2 Ta4 Bi4 O18",
"formula_reduced": "CaTa2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -235.85851723000005,
"energy_per_atom": -8.423518472500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.49251723,
"band_gap": 2.9633000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.052000Z",
"spacegroup": 36
}
]
}