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=band_gap&page=29",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=27",
"results": [
{
"id": "mp-1210776",
"created_at": "2022-09-04T14:39:16.584057Z",
"structure_string": "Nd20 Ti20 O68\n1.0\n5.494989 0.000000 0.000000\n0.000000 7.783784 0.000000\n0.000000 3.921672 31.704670\nNd Ti O\n20 20 68\ndirect\n0.495299 0.790685 0.416755 Nd\n0.504701 0.209315 0.583245 Nd\n0.995299 0.209315 0.083245 Nd\n0.004701 0.790685 0.916755 Nd\n0.496712 0.700080 0.597352 Nd\n0.503288 0.299920 0.402648 Nd\n0.996712 0.299920 0.902648 Nd\n0.003288 0.700080 0.097352 Nd\n0.492056 0.745720 0.007451 Nd\n0.507944 0.254280 0.992549 Nd\n0.992056 0.254280 0.492549 Nd\n0.007944 0.745720 0.507451 Nd\n0.466835 0.642664 0.202899 Nd\n0.533165 0.357336 0.797101 Nd\n0.966835 0.357336 0.297101 Nd\n0.033165 0.642664 0.702899 Nd\n0.897699 0.858373 0.279181 Nd\n0.102301 0.141627 0.720819 Nd\n0.397699 0.141627 0.220819 Nd\n0.602301 0.858373 0.779181 Nd\n0.488767 0.952527 0.092986 Ti\n0.511233 0.047473 0.907014 Ti\n0.988767 0.047473 0.407014 Ti\n0.011233 0.952527 0.592986 Ti\n0.990431 0.545348 0.406110 Ti\n0.009569 0.454652 0.593890 Ti\n0.490431 0.454652 0.093890 Ti\n0.509569 0.545348 0.906110 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.957871 0.405215 0.178434 Ti\n0.042129 0.594785 0.821566 Ti\n0.457871 0.594785 0.321566 Ti\n0.542129 0.405215 0.678434 Ti\n0.966508 0.920292 0.176191 Ti\n0.033492 0.079708 0.823809 Ti\n0.466508 0.079708 0.323809 Ti\n0.533492 0.920292 0.676191 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.210940 0.976612 0.465092 O\n0.789060 0.023388 0.534908 O\n0.710940 0.023388 0.034908 O\n0.289060 0.976612 0.965092 O\n0.900152 0.662861 0.171602 O\n0.099848 0.337139 0.828398 O\n0.400152 0.337139 0.328398 O\n0.599848 0.662861 0.671602 O\n0.294522 0.869816 0.137859 O\n0.705478 0.130184 0.862141 O\n0.794522 0.130184 0.362141 O\n0.205478 0.869816 0.637859 O\n0.922405 0.751839 0.996375 O\n0.077595 0.248161 0.003625 O\n0.422405 0.248161 0.503625 O\n0.577595 0.751839 0.496375 O\n0.668930 0.595918 0.273755 O\n0.331070 0.404082 0.726245 O\n0.168930 0.404082 0.226245 O\n0.831070 0.595918 0.773755 O\n0.800549 0.506121 0.360964 O\n0.199451 0.493879 0.639036 O\n0.300549 0.493879 0.139036 O\n0.699451 0.506121 0.860964 O\n0.934843 0.794612 0.409717 O\n0.065157 0.205388 0.590283 O\n0.434843 0.205388 0.090283 O\n0.565157 0.794612 0.909717 O\n0.697638 0.918149 0.211381 O\n0.302362 0.081851 0.788619 O\n0.197638 0.081851 0.288619 O\n0.802362 0.918149 0.711381 O\n0.185462 0.869072 0.220872 O\n0.814538 0.130928 0.779128 O\n0.685462 0.130928 0.279128 O\n0.314538 0.869072 0.720872 O\n0.560033 0.834224 0.330647 O\n0.439967 0.165776 0.669353 O\n0.060033 0.165776 0.169353 O\n0.939967 0.834224 0.830647 O\n0.813788 0.419185 0.118776 O\n0.186212 0.580815 0.881224 O\n0.313788 0.580815 0.381224 O\n0.686212 0.419185 0.618776 O\n0.810244 0.962732 0.119235 O\n0.189756 0.037268 0.880765 O\n0.310244 0.037268 0.380765 O\n0.689756 0.962732 0.619235 O\n0.712488 0.488027 0.448098 O\n0.287512 0.511973 0.551902 O\n0.212488 0.511973 0.051902 O\n0.787512 0.488027 0.948098 O\n0.711317 0.442254 0.034709 O\n0.288683 0.557746 0.965291 O\n0.211317 0.557746 0.465291 O\n0.788683 0.442254 0.534709 O\n0.212718 0.936046 0.051474 O\n0.787282 0.063954 0.948526 O\n0.712718 0.063954 0.448526 O\n0.287282 0.936046 0.551474 O\n0.674552 0.368006 0.204623 O\n0.325448 0.631994 0.795377 O\n0.174552 0.631994 0.295377 O\n0.825448 0.368006 0.704623 O\n0.579368 0.709812 0.080495 O\n0.420632 0.290188 0.919505 O\n0.079368 0.290188 0.419505 O\n0.920632 0.709812 0.580495 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 6.037087058620953,
"density_atomic": 0.07964213891719318,
"volume": 1356.06604077135,
"volume_molar": 7.561500534612008,
"formula_full": "Nd20 Ti20 O68",
"formula_reduced": "Nd5Ti5O17",
"formula_anonymous": "A5B5C17",
"energy": -989.89754713,
"energy_per_atom": -9.165718028981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.18154713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4447384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.047000Z",
"spacegroup": 14
},
{
"id": "mp-568295",
"created_at": "2022-09-04T14:39:15.676403Z",
"structure_string": "Pr16 B14 Cl14\n1.0\n7.793778 0.000000 0.000000\n-3.895658 8.363246 0.000000\n-1.956834 -1.342656 14.196028\nPr B Cl\n16 14 14\ndirect\n0.956611 0.838848 0.199542 Pr\n0.482350 0.838899 0.199547 Pr\n0.787913 0.283709 0.584423 Pr\n0.720654 0.728475 0.424042 Pr\n0.239033 0.579642 0.746029 Pr\n0.601050 0.719135 0.965876 Pr\n0.517650 0.161101 0.800453 Pr\n0.279346 0.271525 0.575958 Pr\n0.760967 0.420358 0.253971 Pr\n0.093614 0.703595 0.967962 Pr\n0.287624 0.420372 0.253574 Pr\n0.043389 0.161152 0.800458 Pr\n0.906386 0.296405 0.032038 Pr\n0.712376 0.579628 0.746426 Pr\n0.398950 0.280865 0.034124 Pr\n0.212087 0.716291 0.415577 Pr\n0.254095 0.461574 0.932937 B\n0.673952 0.461364 0.932999 B\n0.824872 0.422594 0.874502 B\n0.175128 0.577406 0.125498 B\n0.123240 0.630533 0.231276 B\n0.364586 0.355646 0.748536 B\n0.745905 0.538426 0.067063 B\n0.876760 0.369467 0.768724 B\n0.635414 0.644354 0.251464 B\n0.572263 0.578302 0.132120 B\n0.427737 0.421698 0.867880 B\n0.034939 0.422527 0.874514 B\n0.326048 0.538636 0.067001 B\n0.965061 0.577473 0.125486 B\n0.362760 0.119835 0.211182 Cl\n0.869523 0.134212 0.208112 Cl\n0.637240 0.880165 0.788818 Cl\n0.088543 0.969824 0.396796 Cl\n0.967005 0.637747 0.570143 Cl\n0.130477 0.865788 0.791888 Cl\n0.032995 0.362253 0.429857 Cl\n0.000000 0.000000 0.000000 Cl\n0.911457 0.030176 0.603204 Cl\n0.453161 0.631443 0.567700 Cl\n0.546839 0.368557 0.432300 Cl\n0.421031 0.031691 0.603663 Cl\n0.500000 0.000000 0.000000 Cl\n0.578969 0.968309 0.396337 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Pr",
"B",
"Cl"
],
"chemical_system": "B-Cl-Pr",
"density": 5.208221413645192,
"density_atomic": 0.04755135825803066,
"volume": 925.3153140492913,
"volume_molar": 12.664497883155539,
"formula_full": "Pr16 B14 Cl14",
"formula_reduced": "Pr8(BCl)7",
"formula_anonymous": "A7B7C8",
"energy": -258.21931792,
"energy_per_atom": -5.868620861818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.62331792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.224000Z",
"spacegroup": 2
},
{
"id": "mp-1444917",
"created_at": "2022-09-04T14:39:16.147457Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n1.439876 7.190331 0.000000\n-1.439876 7.190331 0.000000\n0.000000 4.690963 7.362671\nMg Cu O\n2 4 8\ndirect\n0.682865 0.682865 0.830471 Mg\n0.317135 0.317135 0.169529 Mg\n0.392379 0.392379 0.809719 Cu\n0.853786 0.853786 0.477058 Cu\n0.146214 0.146214 0.522942 Cu\n0.607621 0.607621 0.190281 Cu\n0.135190 0.135190 0.309682 O\n0.562795 0.562795 0.674622 O\n0.443210 0.443210 0.329072 O\n0.864810 0.864810 0.690318 O\n0.868844 0.868844 0.977414 O\n0.234962 0.234962 0.642382 O\n0.131156 0.131156 0.022586 O\n0.765038 0.765038 0.357618 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.692178639235811,
"density_atomic": 0.0918308637840309,
"volume": 152.4541904879104,
"volume_molar": 6.557861389786068,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -77.27346157,
"energy_per_atom": -5.519532969285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.77746157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.280000Z",
"spacegroup": 8
},
{
"id": "mp-766877",
"created_at": "2022-09-04T14:39:15.989747Z",
"structure_string": "Si6 Bi9 O26\n1.0\n4.872546 -8.439497 0.000000\n4.872546 8.439497 0.000000\n0.000000 0.000000 7.082988\nSi Bi O\n6 9 26\ndirect\n0.404713 0.024622 0.247157 Si\n0.025044 0.629529 0.753722 Si\n0.370471 0.395515 0.753722 Si\n0.619909 0.595287 0.247157 Si\n0.975378 0.380091 0.247157 Si\n0.604485 0.974956 0.753722 Si\n0.006037 0.239536 0.733977 Bi\n0.250475 0.226804 0.240275 Bi\n0.773196 0.023671 0.240275 Bi\n0.333333 0.666667 0.999500 Bi\n0.666667 0.333333 0.954799 Bi\n0.333333 0.666667 0.488101 Bi\n0.233499 0.993963 0.733977 Bi\n0.760464 0.766501 0.733977 Bi\n0.976329 0.749525 0.240275 Bi\n0.324277 0.072575 0.422402 O\n0.341725 0.087847 0.066814 O\n0.243984 0.341644 0.934074 O\n0.248905 0.343064 0.568839 O\n0.121006 0.528923 0.753230 O\n0.170119 0.499366 0.249126 O\n0.596686 0.111465 0.231160 O\n0.477426 0.311917 0.756777 O\n0.097660 0.756016 0.934074 O\n0.688083 0.165508 0.756777 O\n0.094158 0.751095 0.568839 O\n0.514779 0.403314 0.231160 O\n0.000000 0.000000 0.711513 O\n0.000000 0.000000 0.209455 O\n0.471077 0.592083 0.753230 O\n0.912153 0.253878 0.066814 O\n0.500634 0.670753 0.249126 O\n0.329247 0.829881 0.249126 O\n0.927425 0.251702 0.422402 O\n0.407917 0.878994 0.753230 O\n0.834492 0.522574 0.756777 O\n0.888535 0.485221 0.231160 O\n0.746122 0.658275 0.066814 O\n0.748298 0.675723 0.422402 O\n0.656936 0.905842 0.568839 O\n0.658356 0.902340 0.934074 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 7.027543781388004,
"density_atomic": 0.07038252513126944,
"volume": 582.5309609669657,
"volume_molar": 8.556301082929595,
"formula_full": "Si6 Bi9 O26",
"formula_reduced": "Si6Bi9O26",
"formula_anonymous": "A6B9C26",
"energy": -291.49876452,
"energy_per_atom": -7.109725963902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.63676452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0058785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.130000Z",
"spacegroup": 143
},
{
"id": "mp-1211039",
"created_at": "2022-09-04T14:39:15.914073Z",
"structure_string": "Mn3 Si3 O18 F18\n1.0\n-4.548267 -7.877829 0.000000\n-4.548267 7.877829 0.000000\n0.000000 0.000000 -8.188014\nMn Si O F\n3 3 18 18\ndirect\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.855550 Mn\n0.333333 0.666667 0.144450 Mn\n0.666667 0.333333 0.326530 Si\n0.333333 0.666667 0.673470 Si\n0.000000 0.000000 0.000000 Si\n0.715144 0.191237 0.938220 O\n0.284856 0.808763 0.061780 O\n0.476093 0.284856 0.938220 O\n0.523907 0.715144 0.061780 O\n0.808763 0.523907 0.938220 O\n0.191237 0.476093 0.061780 O\n0.858734 0.425052 0.700536 O\n0.141266 0.574948 0.299464 O\n0.566317 0.141266 0.700536 O\n0.433683 0.858734 0.299464 O\n0.574948 0.433683 0.700536 O\n0.425052 0.566317 0.299464 O\n0.808328 0.862647 0.621752 O\n0.191672 0.137353 0.378248 O\n0.054318 0.191672 0.621752 O\n0.945682 0.808328 0.378248 O\n0.137353 0.945682 0.621752 O\n0.862647 0.054318 0.378248 O\n0.968504 0.136477 0.878665 F\n0.031496 0.863523 0.121335 F\n0.167973 0.031496 0.878665 F\n0.832027 0.968504 0.121335 F\n0.863523 0.832027 0.878665 F\n0.136477 0.167973 0.121335 F\n0.464849 0.627329 0.792154 F\n0.535151 0.372671 0.207846 F\n0.162480 0.535151 0.792154 F\n0.837520 0.464849 0.207846 F\n0.372671 0.837520 0.792154 F\n0.627329 0.162480 0.207846 F\n0.503727 0.798040 0.550967 F\n0.496273 0.201960 0.449033 F\n0.294314 0.496273 0.550967 F\n0.705686 0.503727 0.449033 F\n0.201960 0.705686 0.550967 F\n0.798040 0.294314 0.449033 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-O-Si",
"density": 2.487667092257387,
"density_atomic": 0.07157942694465087,
"volume": 586.7607746074399,
"volume_molar": 8.413228516982468,
"formula_full": "Mn3 Si3 O18 F18",
"formula_reduced": "MnSi(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -215.9614762,
"energy_per_atom": -5.141939909523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.2754762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0016125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.769000Z",
"spacegroup": 147
},
{
"id": "mp-998970",
"created_at": "2022-09-04T14:39:16.675361Z",
"structure_string": "Ti1 Fe2 Sb1\n1.0\n3.022760 3.022760 0.000000\n3.022760 0.000000 -3.022760\n0.000000 3.022760 -3.022760\nTi Fe Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Ti",
"density": 8.456761436812515,
"density_atomic": 0.07241340944745518,
"volume": 55.23838789696114,
"volume_molar": 8.31633368177451,
"formula_full": "Ti1 Fe2 Sb1",
"formula_reduced": "TiFe2Sb",
"formula_anonymous": "ABC2",
"energy": -30.1505307,
"energy_per_atom": -7.537632675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.9585307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0039343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.475000Z",
"spacegroup": 225
},
{
"id": "mp-1077063",
"created_at": "2022-09-04T14:39:19.201064Z",
"structure_string": "La4 Bi2\n1.0\n-2.366167 2.366167 9.261109\n2.366167 -2.366167 9.261109\n2.366167 2.366167 -9.261109\nLa Bi\n4 2\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.678064 0.678064 0.000000 La\n0.321936 0.321936 0.000000 La\n0.861560 0.861560 0.000000 Bi\n0.138440 0.138440 0.000000 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Bi"
],
"chemical_system": "Bi-La",
"density": 7.7948571988105275,
"density_atomic": 0.028929270149850052,
"volume": 207.40239794923065,
"volume_molar": 20.81677390686337,
"formula_full": "La4 Bi2",
"formula_reduced": "La2Bi",
"formula_anonymous": "AB2",
"energy": -32.08617206,
"energy_per_atom": -5.347695343333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.08617206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0285165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.390000Z",
"spacegroup": 139
},
{
"id": "mp-1520382",
"created_at": "2022-09-04T14:39:15.916455Z",
"structure_string": "Sr2 Ti1 Bi1 O6\n1.0\n0.000000 -4.160536 -4.160536\n4.160536 -0.000000 -4.160536\n4.160536 -4.160536 0.000000\nSr Ti Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 -0.000000 Bi\n0.735903 0.264097 0.264097 O\n0.264097 0.735903 0.735903 O\n0.735903 0.264097 0.735903 O\n0.264097 0.735903 0.264097 O\n0.735903 0.735903 0.264097 O\n0.264097 0.264097 0.735903 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr-Ti",
"density": 6.087992294431538,
"density_atomic": 0.06942600124361312,
"volume": 144.03825398081608,
"volume_molar": 8.674186402971047,
"formula_full": "Sr2 Ti1 Bi1 O6",
"formula_reduced": "Sr2TiBiO6",
"formula_anonymous": "ABC2D6",
"energy": -72.60295555,
"energy_per_atom": -7.260295555000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.48095555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.659000Z",
"spacegroup": 225
},
{
"id": "mp-1217075",
"created_at": "2022-09-04T14:39:16.698233Z",
"structure_string": "Ti3 Zn1 Hg4\n1.0\n3.109818 0.000000 0.000000\n0.000000 3.109818 0.000000\n0.000000 0.000000 15.738938\nTi Zn Hg\n3 1 4\ndirect\n0.500000 0.500000 0.248840 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.751160 Ti\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.876435 Hg\n0.000000 0.000000 0.123565 Hg\n0.000000 0.000000 0.374225 Hg\n0.000000 0.000000 0.625775 Hg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"Hg"
],
"chemical_system": "Hg-Ti-Zn",
"density": 11.033512568472233,
"density_atomic": 0.05255870020865245,
"volume": 152.2107656437631,
"volume_molar": 11.457933198676418,
"formula_full": "Ti3 Zn1 Hg4",
"formula_reduced": "Ti3ZnHg4",
"formula_anonymous": "AB3C4",
"energy": -25.98160054,
"energy_per_atom": -3.2477000675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.98160054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8340009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.534000Z",
"spacegroup": 123
},
{
"id": "mp-1079071",
"created_at": "2022-09-04T14:39:16.718699Z",
"structure_string": "Eu2 Tl6\n1.0\n3.629036 -6.285674 0.000000\n3.629036 6.285674 0.000000\n0.000000 0.000000 5.430290\nEu Tl\n2 6\ndirect\n0.333333 0.666667 0.250000 Eu\n0.666667 0.333333 0.750000 Eu\n0.835944 0.164056 0.250000 Tl\n0.835944 0.671888 0.250000 Tl\n0.328112 0.164056 0.250000 Tl\n0.164056 0.835944 0.750000 Tl\n0.164056 0.328112 0.750000 Tl\n0.671888 0.835944 0.750000 Tl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Tl"
],
"chemical_system": "Eu-Tl",
"density": 10.25673267873725,
"density_atomic": 0.03229191781793173,
"volume": 247.74000866426064,
"volume_molar": 18.649065050747463,
"formula_full": "Eu2 Tl6",
"formula_reduced": "EuTl3",
"formula_anonymous": "AB3",
"energy": -36.81131584,
"energy_per_atom": -4.60141448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.81131584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0817661,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.115000Z",
"spacegroup": 194
},
{
"id": "mp-756635",
"created_at": "2022-09-04T14:39:16.722326Z",
"structure_string": "Co3 Bi1 O8\n1.0\n5.508994 -2.826367 0.000000\n5.508994 2.826367 0.000000\n4.058938 0.000000 4.675723\nCo Bi O\n3 1 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Bi\n0.243772 0.712735 0.243772 O\n0.712735 0.243772 0.243772 O\n0.724021 0.724021 0.724021 O\n0.243772 0.243772 0.712735 O\n0.756228 0.756228 0.287265 O\n0.275979 0.275979 0.275979 O\n0.287265 0.756228 0.756228 O\n0.756228 0.287265 0.756228 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-O",
"density": 5.859257684687926,
"density_atomic": 0.08241411940943678,
"volume": 145.60611805343086,
"volume_molar": 7.307171153624482,
"formula_full": "Co3 Bi1 O8",
"formula_reduced": "Co3BiO8",
"formula_anonymous": "AB3C8",
"energy": -77.89174477,
"energy_per_atom": -6.4909787308333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.48174477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9950573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.498000Z",
"spacegroup": 166
},
{
"id": "mp-1173245",
"created_at": "2022-09-04T14:39:17.703635Z",
"structure_string": "Sr6 La3 Ti3 Cu3 O20\n1.0\n3.812499 -0.162537 -0.901515\n-0.157183 11.398904 -2.715868\n0.531838 0.520834 10.515901\nSr La Ti Cu O\n6 3 3 3 20\ndirect\n0.003524 0.993629 0.991138 Sr\n0.998570 0.335747 0.998917 Sr\n0.996241 0.667868 0.993533 Sr\n0.196366 0.073163 0.359824 Sr\n0.208863 0.377822 0.368028 Sr\n0.798641 0.615021 0.633419 Sr\n0.194501 0.732877 0.363248 La\n0.807281 0.261501 0.643028 La\n0.789185 0.941012 0.640304 La\n0.389723 0.469300 0.802290 Ti\n0.610963 0.525139 0.194336 Ti\n0.597926 0.870204 0.183542 Ti\n0.389293 0.133605 0.809508 Cu\n0.387454 0.801361 0.801586 Cu\n0.611947 0.198179 0.185052 Cu\n0.106961 0.197263 0.174261 O\n0.101836 0.545283 0.198707 O\n0.105692 0.867737 0.206355 O\n0.330638 0.101954 0.598174 O\n0.325583 0.419087 0.615553 O\n0.300932 0.776009 0.594591 O\n0.398483 0.298562 0.821717 O\n0.383648 0.626663 0.797892 O\n0.379093 0.972177 0.804536 O\n0.501369 0.505774 0.004843 O\n0.494372 0.829339 0.002797 O\n0.605300 0.033254 0.179234 O\n0.611527 0.363108 0.186851 O\n0.609759 0.705034 0.200889 O\n0.718714 0.236225 0.421000 O\n0.676661 0.569054 0.390537 O\n0.683011 0.894481 0.402492 O\n0.896779 0.133019 0.818252 O\n0.902103 0.458980 0.812982 O\n0.887060 0.803902 0.800583 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-La-O-Sr-Ti",
"density": 5.666412206837136,
"density_atomic": 0.07480209103020524,
"volume": 467.9013583439389,
"volume_molar": 8.050765262121145,
"formula_full": "Sr6 La3 Ti3 Cu3 O20",
"formula_reduced": "Sr6La3Ti3Cu3O20",
"formula_anonymous": "A3B3C3D6E20",
"energy": -266.68202384,
"energy_per_atom": -7.619486395428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.94202384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1026312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.393000Z",
"spacegroup": 1
}
]
}