HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=86",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=84",
"results": [
{
"id": "mp-553884",
"created_at": "2022-09-04T14:44:10.067720Z",
"structure_string": "Ba10 Si2 Br12 O8\n1.0\n7.756085 4.995054 0.000000\n-7.756085 4.995054 0.000000\n0.000000 3.109775 11.767820\nBa Si Br O\n10 2 12 8\ndirect\n0.566343 0.323744 0.983222 Ba\n0.790151 0.209849 0.250000 Ba\n0.912249 0.758105 0.136142 Ba\n0.087751 0.241895 0.863858 Ba\n0.323744 0.566343 0.483222 Ba\n0.241895 0.087751 0.363858 Ba\n0.209849 0.790151 0.750000 Ba\n0.433657 0.676256 0.016778 Ba\n0.758105 0.912249 0.636142 Ba\n0.676256 0.433657 0.516778 Ba\n0.575401 0.424599 0.250000 Si\n0.424599 0.575401 0.750000 Si\n0.755696 0.244304 0.750000 Br\n0.719733 0.018483 0.048867 Br\n0.848444 0.782882 0.866526 Br\n0.782882 0.848444 0.366526 Br\n0.981517 0.280267 0.451133 Br\n0.280267 0.981517 0.951133 Br\n0.151556 0.217118 0.133474 Br\n0.244304 0.755696 0.250000 Br\n0.500000 0.000000 0.500000 Br\n0.018483 0.719733 0.548867 Br\n0.217118 0.151556 0.633474 Br\n0.000000 0.500000 0.000000 Br\n0.243998 0.523699 0.714923 O\n0.555264 0.596083 0.634411 O\n0.523699 0.243998 0.214923 O\n0.596083 0.555264 0.134411 O\n0.444736 0.403917 0.365589 O\n0.756002 0.476301 0.285077 O\n0.403917 0.444736 0.865589 O\n0.476301 0.756002 0.785077 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Si",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-Si",
"density": 4.582474195540909,
"density_atomic": 0.03509467446534291,
"volume": 911.8192571240688,
"volume_molar": 17.159699731499295,
"formula_full": "Ba10 Si2 Br12 O8",
"formula_reduced": "Ba5Si(Br3O2)2",
"formula_anonymous": "AB4C5D6",
"energy": -183.47723494,
"energy_per_atom": -5.733663591875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.57323494,
"band_gap": 4.1632,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.821000Z",
"spacegroup": 15
},
{
"id": "mp-1096202",
"created_at": "2022-09-04T14:44:11.016074Z",
"structure_string": "Y2 Pd1 Pb1\n1.0\n-5.475049 6.772501 9.575564\n5.475049 -6.772501 9.575564\n5.475049 6.772501 -9.575564\nY Pd Pb\n2 1 1\ndirect\n0.000000 0.237910 0.237910 Y\n0.000000 0.762090 0.762090 Y\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Pd",
"Pb"
],
"chemical_system": "Pb-Pd-Y",
"density": 0.5745804194954085,
"density_atomic": 0.0028164273206933705,
"volume": 1420.2390278671378,
"volume_molar": 213.82198346653666,
"formula_full": "Y2 Pd1 Pb1",
"formula_reduced": "Y2PdPb",
"formula_anonymous": "ABC2",
"energy": -14.99366193,
"energy_per_atom": -3.7484154825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.99366193,
"band_gap": 0.016,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.341000Z",
"spacegroup": 71
},
{
"id": "mp-13000",
"created_at": "2022-09-04T14:45:16.682482Z",
"structure_string": "Ba2 Ho1 Ta1 O6\n1.0\n-3.007086 3.007086 4.265594\n3.007086 -3.007086 4.265594\n3.007086 3.007086 -4.265594\nBa Ho Ta O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ta\n0.756117 0.716309 0.472425 O\n0.716309 0.243883 0.960192 O\n0.283691 0.756117 0.039808 O\n0.243883 0.283691 0.527575 O\n0.263636 0.263636 0.000000 O\n0.736364 0.736364 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ho",
"Ta",
"O"
],
"chemical_system": "Ba-Ho-O-Ta",
"density": 7.711723000804539,
"density_atomic": 0.0648139954623215,
"volume": 154.28766470373407,
"volume_molar": 9.291420343775703,
"formula_full": "Ba2 Ho1 Ta1 O6",
"formula_reduced": "Ba2HoTaO6",
"formula_anonymous": "ABC2D6",
"energy": -85.89371459,
"energy_per_atom": -8.589371459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.77171459,
"band_gap": 3.4479999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.658000Z",
"spacegroup": 87
},
{
"id": "mp-1229237",
"created_at": "2022-09-04T14:45:16.768492Z",
"structure_string": "Ag1 Sb1 Te16 Pb14\n1.0\n-4.619703 4.619703 12.899322\n4.619703 -4.619703 12.899322\n4.619703 4.619703 -12.899322\nAg Sb Te Pb\n1 1 16 14\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.125031 0.625031 0.500000 Te\n0.374969 0.874969 0.500000 Te\n0.625031 0.125031 0.500000 Te\n0.874969 0.374969 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.757377 0.757377 0.514754 Te\n0.000000 0.000000 0.500000 Te\n0.242623 0.242623 0.485246 Te\n0.615628 0.615628 0.000000 Te\n0.879529 0.879529 0.000000 Te\n0.120471 0.120471 0.000000 Te\n0.384372 0.384372 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.757377 0.242623 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.242623 0.757377 0.000000 Te\n0.250000 0.750000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.750000 0.250000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.374659 0.374659 0.501412 Pb\n0.625341 0.625341 0.498588 Pb\n0.873247 0.873247 0.498588 Pb\n0.126753 0.126753 0.501412 Pb\n0.374659 0.873247 0.000000 Pb\n0.625341 0.126753 0.000000 Pb\n0.873247 0.374659 0.000000 Pb\n0.126753 0.625341 0.000000 Pb\n0.747579 0.747579 0.000000 Pb\n0.252421 0.252421 0.000000 Pb\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"Te",
"Pb"
],
"chemical_system": "Ag-Pb-Sb-Te",
"density": 7.799288669260609,
"density_atomic": 0.029059958619957565,
"volume": 1101.1715611330326,
"volume_molar": 20.723156693912706,
"formula_full": "Ag1 Sb1 Te16 Pb14",
"formula_reduced": "AgSb(Te8Pb7)2",
"formula_anonymous": "ABC14D16",
"energy": -127.15430943,
"energy_per_atom": -3.9735721696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.40230943,
"band_gap": 0.7760999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.424000Z",
"spacegroup": 139
},
{
"id": "mp-766433",
"created_at": "2022-09-04T14:44:09.560999Z",
"structure_string": "Sr3 Li4 Nb6 O20\n1.0\n5.665391 0.000000 0.000000\n-0.007466 5.665430 0.000000\n-2.809425 -0.022650 13.291446\nSr Li Nb O\n3 4 6 20\ndirect\n0.577049 0.000778 0.155642 Sr\n0.412915 0.001955 0.830476 Sr\n0.079039 0.499019 0.155975 Sr\n0.501229 0.750576 0.503987 Li\n0.002880 0.750433 0.504436 Li\n0.501630 0.249263 0.504402 Li\n0.002507 0.249433 0.503978 Li\n0.841284 0.000441 0.684283 Nb\n0.501299 0.497459 0.993717 Nb\n0.656615 0.500646 0.314279 Nb\n0.999319 0.995511 0.993667 Nb\n0.156384 0.000532 0.314074 Nb\n0.341548 0.500676 0.684301 Nb\n0.927447 0.997128 0.851076 O\n0.781884 0.722813 0.008806 O\n0.899385 0.749751 0.298074 O\n0.771160 0.999714 0.541677 O\n0.284453 0.766881 0.005996 O\n0.900683 0.249931 0.298290 O\n0.578756 0.496382 0.152621 O\n0.728814 0.499878 0.457004 O\n0.591502 0.757002 0.697431 O\n0.399266 0.748475 0.298269 O\n0.080270 0.997951 0.152623 O\n0.228635 0.999720 0.456832 O\n0.736524 0.218904 0.006016 O\n0.254203 0.249694 0.007288 O\n0.400159 0.249228 0.298483 O\n0.105300 0.756259 0.697036 O\n0.428354 0.498067 0.851092 O\n0.591944 0.242896 0.696994 O\n0.271041 0.499615 0.541690 O\n0.105694 0.242889 0.697627 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Sr",
"density": 4.546483694903464,
"density_atomic": 0.0773533171745061,
"volume": 426.6138958921862,
"volume_molar": 7.78523918555979,
"formula_full": "Sr3 Li4 Nb6 O20",
"formula_reduced": "Sr3Li4Nb6O20",
"formula_anonymous": "A3B4C6D20",
"energy": -273.13706798,
"energy_per_atom": -8.276880847878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.39706798,
"band_gap": 1.1984,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.536000Z",
"spacegroup": 1
},
{
"id": "mp-5033",
"created_at": "2022-09-04T14:45:16.770234Z",
"structure_string": "Tl2 Si1 F6\n1.0\n0.000000 4.329637 4.329637\n4.329637 0.000000 4.329637\n4.329637 4.329637 0.000000\nTl Si F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Si\n0.800918 0.800918 0.199082 F\n0.800918 0.199082 0.800918 F\n0.199082 0.800918 0.199082 F\n0.199082 0.199082 0.800918 F\n0.199082 0.800918 0.800918 F\n0.800918 0.199082 0.199082 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Tl",
"Si",
"F"
],
"chemical_system": "F-Si-Tl",
"density": 5.634976363465802,
"density_atomic": 0.055444446828410265,
"volume": 162.32464231906295,
"volume_molar": 10.861576054022777,
"formula_full": "Tl2 Si1 F6",
"formula_reduced": "Tl2SiF6",
"formula_anonymous": "AB2C6",
"energy": -48.09543447,
"energy_per_atom": -5.343937163333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.32343447,
"band_gap": 4.976,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.459000Z",
"spacegroup": 225
},
{
"id": "mp-1245280",
"created_at": "2022-09-04T14:45:16.802620Z",
"structure_string": "Zn50 S50\n1.0\n13.914812 0.105078 -0.238380\n0.158710 13.519244 -0.087802\n-0.124309 -0.088309 12.457597\nZn S\n50 50\ndirect\n0.439148 0.926998 0.895360 Zn\n0.383654 0.272831 0.190732 Zn\n0.739653 0.201397 0.934944 Zn\n0.566194 0.280013 0.880522 Zn\n0.146889 0.149608 0.202897 Zn\n0.843025 0.290058 0.651587 Zn\n0.510522 0.913955 0.634423 Zn\n0.793329 0.184358 0.150359 Zn\n0.277666 0.105529 0.704073 Zn\n0.515227 0.717549 0.870768 Zn\n0.717941 0.440820 0.494093 Zn\n0.733921 0.926940 0.090495 Zn\n0.803719 0.619572 0.088983 Zn\n0.976224 0.051393 0.988751 Zn\n0.192847 0.655744 0.027635 Zn\n0.693438 0.449528 0.051698 Zn\n0.981103 0.114111 0.461614 Zn\n0.061499 0.772392 0.266202 Zn\n0.947998 0.024222 0.303693 Zn\n0.071739 0.941868 0.720233 Zn\n0.893642 0.287195 0.852723 Zn\n0.586644 0.298182 0.678364 Zn\n0.818570 0.470105 0.199393 Zn\n0.594300 0.165944 0.420555 Zn\n0.290706 0.082748 0.022326 Zn\n0.291298 0.708567 0.675053 Zn\n0.835195 0.808949 0.840135 Zn\n0.573516 0.791170 0.029560 Zn\n0.669704 0.038123 0.897020 Zn\n0.522426 0.138590 0.745848 Zn\n0.364433 0.868221 0.168110 Zn\n0.002814 0.388608 0.441813 Zn\n0.386904 0.752748 0.411913 Zn\n0.264715 0.310238 0.452804 Zn\n0.296145 0.032328 0.359952 Zn\n0.611056 0.771815 0.278823 Zn\n0.575976 0.383894 0.264192 Zn\n0.660820 0.712391 0.663947 Zn\n0.173878 0.218225 0.603321 Zn\n0.447212 0.502100 0.467141 Zn\n0.222838 0.493529 0.276425 Zn\n0.471776 0.535300 0.743092 Zn\n0.289400 0.365947 0.644279 Zn\n0.977953 0.596828 0.353657 Zn\n0.928766 0.134868 0.736540 Zn\n0.142905 0.773461 0.889993 Zn\n0.014497 0.622159 0.991684 Zn\n0.814105 0.511692 0.803788 Zn\n0.212550 0.411192 0.994686 Zn\n0.826799 0.894072 0.534420 Zn\n0.628296 0.008865 0.714545 S\n0.049043 0.021427 0.155711 S\n0.461006 0.158786 0.552465 S\n0.906915 0.210436 0.021817 S\n0.008478 0.262037 0.560219 S\n0.240029 0.246257 0.085827 S\n0.351949 0.397543 0.335365 S\n0.712449 0.763809 0.137375 S\n0.729425 0.328982 0.193086 S\n0.719602 0.379806 0.884547 S\n0.455566 0.406685 0.627486 S\n0.617302 0.600618 0.785732 S\n0.529588 0.221078 0.258245 S\n0.325439 0.581246 0.818165 S\n0.331445 0.628946 0.512025 S\n0.776013 0.036990 0.234453 S\n0.419974 0.813270 0.744902 S\n0.274644 0.534352 0.110666 S\n0.132654 0.782370 0.709306 S\n0.811026 0.773207 0.665066 S\n0.041672 0.449498 0.988700 S\n0.694518 0.270109 0.542780 S\n0.066477 0.078014 0.836118 S\n0.189709 0.165714 0.386278 S\n0.454625 0.741401 0.245558 S\n0.206911 0.931946 0.962170 S\n0.596458 0.511926 0.390042 S\n0.997979 0.755961 0.434900 S\n0.465760 0.350109 0.009044 S\n0.835070 0.463410 0.631415 S\n0.990529 0.419256 0.833359 S\n0.859952 0.648512 0.911901 S\n0.556758 0.772635 0.531486 S\n0.866182 0.471960 0.374443 S\n0.216641 0.808755 0.256092 S\n0.114956 0.506080 0.407893 S\n0.570097 0.971497 0.025098 S\n0.834326 0.948621 0.944000 S\n0.241794 0.453664 0.803942 S\n0.680430 0.786907 0.440910 S\n0.530585 0.467385 0.093221 S\n0.383662 0.088508 0.853101 S\n0.251869 0.871022 0.405749 S\n0.364270 0.034386 0.190125 S\n0.696448 0.026944 0.373674 S\n0.322370 0.831099 0.990290 S\n0.941310 0.003864 0.613280 S\n0.888428 0.848085 0.366497 S\n0.392586 0.023012 0.545564 S\n0.970965 0.661694 0.170064 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4544251592303397,
"density_atomic": 0.04268427388013132,
"volume": 2342.7832058435934,
"volume_molar": 14.108570235754172,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.46636342,
"energy_per_atom": -3.3246636341999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.31636342,
"band_gap": 1.1895999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.592000Z",
"spacegroup": 1
},
{
"id": "mp-1078973",
"created_at": "2022-09-04T14:45:17.075040Z",
"structure_string": "Sr2 In4 P4\n1.0\n2.076333 -3.596314 0.000000\n2.076333 3.596314 0.000000\n0.000000 0.000000 18.038509\nSr In P\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.171888 In\n0.333333 0.666667 0.828112 In\n0.333333 0.666667 0.671888 In\n0.666667 0.333333 0.328112 In\n0.333333 0.666667 0.108425 P\n0.666667 0.333333 0.891575 P\n0.666667 0.333333 0.608425 P\n0.333333 0.666667 0.391575 P\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"In",
"P"
],
"chemical_system": "In-P-Sr",
"density": 4.674834221628704,
"density_atomic": 0.03712058029561192,
"volume": 269.39234032346513,
"volume_molar": 16.22318593093731,
"formula_full": "Sr2 In4 P4",
"formula_reduced": "Sr(InP)2",
"formula_anonymous": "AB2C2",
"energy": -41.91463969,
"energy_per_atom": -4.191463969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.91463969,
"band_gap": 0.1833,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.895000Z",
"spacegroup": 194
},
{
"id": "mp-13745",
"created_at": "2022-09-04T14:45:16.889562Z",
"structure_string": "Na40 Fe8 O32\n1.0\n6.025206 0.000000 0.000000\n0.000000 10.486438 0.000000\n0.000000 0.000000 18.152264\nNa Fe O\n40 8 32\ndirect\n0.101771 0.422259 0.752306 Na\n0.428070 0.299402 0.640162 Na\n0.571930 0.200598 0.140162 Na\n0.071930 0.799402 0.359838 Na\n0.071930 0.299402 0.140162 Na\n0.571930 0.700598 0.359838 Na\n0.428070 0.799402 0.859838 Na\n0.928070 0.200598 0.640162 Na\n0.897746 0.826892 0.171120 Na\n0.397746 0.173108 0.328880 Na\n0.602254 0.326892 0.828880 Na\n0.102254 0.673108 0.671120 Na\n0.102254 0.173108 0.828880 Na\n0.602254 0.826892 0.671120 Na\n0.397746 0.673108 0.171120 Na\n0.897746 0.326892 0.328880 Na\n0.910703 0.161754 0.001608 Na\n0.410703 0.838246 0.498392 Na\n0.589297 0.661754 0.998392 Na\n0.089297 0.338246 0.501608 Na\n0.089297 0.838246 0.998392 Na\n0.589297 0.161754 0.501608 Na\n0.410703 0.338246 0.001608 Na\n0.910703 0.661754 0.498392 Na\n0.920566 0.939850 0.565553 Na\n0.398229 0.922259 0.247694 Na\n0.601771 0.577741 0.747694 Na\n0.928070 0.700598 0.859838 Na\n0.101771 0.922259 0.747694 Na\n0.601771 0.077741 0.752306 Na\n0.398229 0.422259 0.252306 Na\n0.898229 0.577741 0.247694 Na\n0.920566 0.439850 0.934447 Na\n0.420566 0.560150 0.565553 Na\n0.579434 0.939850 0.065553 Na\n0.079434 0.060150 0.434447 Na\n0.079434 0.560150 0.065553 Na\n0.579434 0.439850 0.434447 Na\n0.420566 0.060150 0.934447 Na\n0.898229 0.077741 0.252306 Na\n0.828162 0.459630 0.623356 Fe\n0.328162 0.540370 0.876644 Fe\n0.671838 0.959630 0.376644 Fe\n0.171838 0.040370 0.123356 Fe\n0.171838 0.540370 0.376644 Fe\n0.671838 0.459630 0.123356 Fe\n0.328162 0.040370 0.623356 Fe\n0.828162 0.959630 0.876644 Fe\n0.857684 0.049158 0.121189 O\n0.357684 0.950842 0.378811 O\n0.642316 0.549158 0.878811 O\n0.142316 0.450842 0.621189 O\n0.142316 0.950842 0.878811 O\n0.642316 0.049158 0.621189 O\n0.357684 0.450842 0.121189 O\n0.857684 0.549158 0.378811 O\n0.802368 0.367192 0.044615 O\n0.302368 0.632808 0.455385 O\n0.697632 0.867192 0.955385 O\n0.197632 0.132808 0.544615 O\n0.197632 0.632808 0.955385 O\n0.697632 0.367192 0.544615 O\n0.302368 0.132808 0.044615 O\n0.802368 0.867192 0.455385 O\n0.736571 0.373223 0.712010 O\n0.236571 0.626777 0.787990 O\n0.763429 0.873223 0.287990 O\n0.263429 0.126777 0.212010 O\n0.263429 0.626777 0.287990 O\n0.763429 0.373223 0.212010 O\n0.236571 0.126777 0.712010 O\n0.736571 0.873223 0.787990 O\n0.737824 0.135714 0.874581 O\n0.237824 0.864286 0.625419 O\n0.762176 0.635714 0.125419 O\n0.262176 0.364286 0.374581 O\n0.262176 0.864286 0.125419 O\n0.762176 0.135714 0.374581 O\n0.237824 0.364286 0.874581 O\n0.737824 0.635714 0.625419 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.71951001923119,
"density_atomic": 0.0697524223765767,
"volume": 1146.9135733824278,
"volume_molar": 8.633593723079462,
"formula_full": "Na40 Fe8 O32",
"formula_reduced": "Na5FeO4",
"formula_anonymous": "AB4C5",
"energy": -409.7586922,
"energy_per_atom": -5.1219836525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.7266922,
"band_gap": 2.1701,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0002362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.715000Z",
"spacegroup": 61
},
{
"id": "mp-1195305",
"created_at": "2022-09-04T14:45:16.866725Z",
"structure_string": "K8 Ge2 P8 S24\n1.0\n4.016056 6.208846 0.000000\n-4.016056 6.208846 0.000000\n0.000000 4.212409 23.243562\nK Ge P S\n8 2 8 24\ndirect\n0.835063 0.792447 0.545722 K\n0.207553 0.164937 0.954278 K\n0.164937 0.207553 0.454278 K\n0.792447 0.835063 0.045722 K\n0.679954 0.515513 0.816246 K\n0.484487 0.320046 0.683754 K\n0.320046 0.484487 0.183754 K\n0.515513 0.679954 0.316246 K\n0.036415 0.963585 0.750000 Ge\n0.963585 0.036415 0.250000 Ge\n0.113447 0.695106 0.873910 P\n0.304894 0.886553 0.626090 P\n0.886553 0.304894 0.126090 P\n0.695106 0.113447 0.373910 P\n0.083012 0.210851 0.616547 P\n0.789149 0.916988 0.883453 P\n0.916988 0.789149 0.383453 P\n0.210851 0.083012 0.116547 P\n0.212590 0.634325 0.950121 S\n0.365675 0.787410 0.549879 S\n0.787410 0.365675 0.049879 S\n0.634325 0.212590 0.450121 S\n0.150173 0.471533 0.829128 S\n0.528467 0.849827 0.670872 S\n0.849827 0.528467 0.170872 S\n0.471533 0.150173 0.329128 S\n0.108494 0.764007 0.679619 S\n0.235993 0.891506 0.820381 S\n0.891506 0.235993 0.320381 S\n0.764007 0.108494 0.179619 S\n0.231315 0.374949 0.578818 S\n0.625051 0.768685 0.921182 S\n0.768685 0.625051 0.421182 S\n0.374949 0.231315 0.078818 S\n0.845528 0.238210 0.581164 S\n0.761790 0.154472 0.918836 S\n0.154472 0.761790 0.418836 S\n0.238210 0.845528 0.081164 S\n0.014415 0.266557 0.707575 S\n0.733443 0.985585 0.792425 S\n0.985585 0.733443 0.292425 S\n0.266557 0.014415 0.207575 S\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Ge",
"P",
"S"
],
"chemical_system": "Ge-K-P-S",
"density": 2.113588345554911,
"density_atomic": 0.036233139300693086,
"volume": 1159.159841256057,
"volume_molar": 16.620532684245788,
"formula_full": "K8 Ge2 P8 S24",
"formula_reduced": "K4Ge(PS3)4",
"formula_anonymous": "AB4C4D12",
"energy": -200.48566929,
"energy_per_atom": -4.773468316428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.41366929,
"band_gap": 2.1265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.185000Z",
"spacegroup": 15
},
{
"id": "mp-1245780",
"created_at": "2022-09-04T14:45:16.926485Z",
"structure_string": "Li30 W14 N38\n1.0\n5.780490 -0.219127 -0.006144\n-2.307223 10.857628 -0.087080\n-1.214319 -0.497661 17.539663\nLi W N\n30 14 38\ndirect\n0.500135 0.613742 0.453896 Li\n0.499865 0.386258 0.546104 Li\n0.527412 0.169646 0.652799 Li\n0.472588 0.830354 0.347201 Li\n0.784180 0.986999 0.208111 Li\n0.215820 0.013001 0.791889 Li\n0.930925 0.963400 0.367924 Li\n0.069075 0.036600 0.632076 Li\n0.832848 0.759281 0.283757 Li\n0.167152 0.240719 0.716243 Li\n0.775551 0.140278 0.821895 Li\n0.224449 0.859722 0.178105 Li\n0.882355 0.919656 0.895558 Li\n0.117645 0.080344 0.104442 Li\n0.654497 0.071273 0.956074 Li\n0.345503 0.928727 0.043926 Li\n0.631767 0.914750 0.501933 Li\n0.368233 0.085250 0.498067 Li\n0.624050 0.514086 0.302003 Li\n0.375950 0.485914 0.697997 Li\n0.980177 0.376921 0.017099 Li\n0.019823 0.623079 0.982901 Li\n0.852601 0.732581 0.793039 Li\n0.147399 0.267419 0.206961 Li\n0.719856 0.166121 0.405570 Li\n0.280144 0.833879 0.594430 Li\n0.573724 0.342923 0.850759 Li\n0.426276 0.657077 0.149241 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.601080 0.207595 0.119972 W\n0.398920 0.792405 0.880028 W\n0.813082 0.428119 0.702029 W\n0.186918 0.571881 0.297971 W\n0.707582 0.669616 0.613399 W\n0.292418 0.330384 0.386601 W\n0.031450 0.755013 0.456393 W\n0.968550 0.244987 0.543607 W\n0.871104 0.541947 0.125747 W\n0.128896 0.458053 0.874253 W\n0.627265 0.936899 0.708324 W\n0.372735 0.063101 0.291676 W\n0.725246 0.818891 0.061812 W\n0.274754 0.181109 0.938188 W\n0.873600 0.161005 0.138453 N\n0.126400 0.838995 0.861547 N\n0.844644 0.363450 0.604641 N\n0.155356 0.636550 0.395359 N\n0.648615 0.017143 0.316188 N\n0.351385 0.982857 0.683812 N\n0.604994 0.841554 0.800759 N\n0.395006 0.158446 0.199241 N\n0.675326 0.381124 0.103982 N\n0.324674 0.618876 0.896018 N\n0.558555 0.436739 0.428695 N\n0.441445 0.563261 0.571305 N\n0.738876 0.103887 0.517516 N\n0.261124 0.896113 0.482484 N\n0.967056 0.675549 0.551346 N\n0.032944 0.324451 0.448654 N\n0.030754 0.901374 0.086063 N\n0.969246 0.098626 0.913937 N\n0.762031 0.792947 0.412849 N\n0.237969 0.207053 0.587151 N\n0.658644 0.832933 0.621924 N\n0.341356 0.167067 0.378076 N\n0.855984 0.456785 0.917503 N\n0.144016 0.543215 0.082497 N\n0.582536 0.875428 0.968854 N\n0.417464 0.124572 0.031146 N\n0.716444 0.642322 0.064565 N\n0.283556 0.357678 0.935435 N\n0.877209 0.076684 0.722062 N\n0.122791 0.923316 0.277938 N\n0.916939 0.589579 0.232804 N\n0.083061 0.410421 0.767196 N\n0.776525 0.596972 0.707918 N\n0.223475 0.403028 0.292082 N\n0.537887 0.334737 0.731851 N\n0.462113 0.665263 0.268149 N\n0.539515 0.851438 0.135172 N\n0.460485 0.148562 0.864828 N\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Li",
"W",
"N"
],
"chemical_system": "Li-N-W",
"density": 5.041610190651283,
"density_atomic": 0.07511894177402788,
"volume": 1091.602172015038,
"volume_molar": 8.016807236336941,
"formula_full": "Li30 W14 N38",
"formula_reduced": "Li15W7N19",
"formula_anonymous": "A7B15C19",
"energy": -619.0708032299999,
"energy_per_atom": -7.549643941829268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.35280323,
"band_gap": 1.5830000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.620000Z",
"spacegroup": 2
},
{
"id": "mp-1200785",
"created_at": "2022-09-04T14:45:20.378785Z",
"structure_string": "U8 S16 O64\n1.0\n9.066404 0.000000 0.000000\n0.000000 9.525622 0.000000\n0.000000 0.000000 13.666655\nU S O\n8 16 64\ndirect\n0.780782 0.035469 0.103983 U\n0.719218 0.535469 0.896017 U\n0.280782 0.964531 0.396017 U\n0.219218 0.464531 0.603983 U\n0.219218 0.964531 0.896017 U\n0.280782 0.464531 0.103983 U\n0.719218 0.035469 0.603983 U\n0.780782 0.535469 0.396017 U\n0.996442 0.722888 0.057290 S\n0.503558 0.222888 0.942710 S\n0.496442 0.277112 0.442710 S\n0.003558 0.777112 0.557290 S\n0.003558 0.277112 0.942710 S\n0.496442 0.777112 0.057290 S\n0.503558 0.722888 0.557290 S\n0.996442 0.222888 0.442710 S\n0.820290 0.895693 0.844491 S\n0.679710 0.395693 0.155509 S\n0.320289 0.104307 0.655509 S\n0.179710 0.604307 0.344491 S\n0.179710 0.104307 0.155509 S\n0.320289 0.604307 0.844491 S\n0.679710 0.895693 0.344491 S\n0.820290 0.395693 0.655509 S\n0.893637 0.805079 0.119347 O\n0.606363 0.305079 0.880653 O\n0.393637 0.194921 0.380653 O\n0.106363 0.694921 0.619347 O\n0.106363 0.194921 0.880653 O\n0.393637 0.694921 0.119347 O\n0.606363 0.805079 0.619347 O\n0.893637 0.305079 0.380653 O\n0.916455 0.642737 0.981158 O\n0.583545 0.142737 0.018842 O\n0.416455 0.357263 0.518842 O\n0.083545 0.857263 0.481158 O\n0.083545 0.357263 0.018842 O\n0.416455 0.857263 0.981158 O\n0.583545 0.642737 0.481158 O\n0.916455 0.142737 0.518842 O\n0.081341 0.622709 0.118855 O\n0.418659 0.122709 0.881145 O\n0.581341 0.377291 0.381145 O\n0.918659 0.877291 0.618855 O\n0.918659 0.377291 0.881145 O\n0.581341 0.877291 0.118855 O\n0.418659 0.622709 0.618855 O\n0.081341 0.122709 0.381145 O\n0.100599 0.822802 0.009566 O\n0.399401 0.322802 0.990434 O\n0.600599 0.177198 0.490434 O\n0.899401 0.677198 0.509566 O\n0.899401 0.177198 0.990434 O\n0.600599 0.677198 0.009566 O\n0.399401 0.822802 0.509566 O\n0.100599 0.322802 0.490434 O\n0.771160 0.927034 0.945286 O\n0.728840 0.427034 0.054714 O\n0.271160 0.072966 0.554714 O\n0.228840 0.572966 0.445286 O\n0.228840 0.072966 0.054714 O\n0.271160 0.572966 0.945286 O\n0.728840 0.927034 0.445286 O\n0.771160 0.427034 0.554714 O\n0.746340 0.990404 0.773440 O\n0.753660 0.490404 0.226560 O\n0.246340 0.009596 0.726560 O\n0.253660 0.509596 0.273440 O\n0.253660 0.009596 0.226560 O\n0.246340 0.509596 0.773440 O\n0.753660 0.990404 0.273440 O\n0.746340 0.490404 0.726560 O\n0.779055 0.747847 0.820259 O\n0.720945 0.247847 0.179741 O\n0.279055 0.252153 0.679741 O\n0.220945 0.752153 0.320259 O\n0.220945 0.252153 0.179741 O\n0.279055 0.752153 0.820259 O\n0.720945 0.747847 0.320259 O\n0.779055 0.247847 0.679741 O\n0.982476 0.914526 0.835808 O\n0.517524 0.414526 0.164192 O\n0.482476 0.085474 0.664192 O\n0.017524 0.585474 0.335808 O\n0.017524 0.085474 0.164192 O\n0.482476 0.585474 0.835808 O\n0.517524 0.914526 0.335808 O\n0.982476 0.414526 0.664192 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"U",
"S",
"O"
],
"chemical_system": "O-S-U",
"density": 4.841417314108354,
"density_atomic": 0.07455761891683646,
"volume": 1180.2952036083332,
"volume_molar": 8.077163471002548,
"formula_full": "U8 S16 O64",
"formula_reduced": "U(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -680.63719664,
"energy_per_atom": -7.734513598181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.66919664,
"band_gap": 0.1450999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.2073683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.653000Z",
"spacegroup": 61
}
]
}