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_anonymous&page=10245",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10243",
"results": [
{
"id": "mp-647164",
"created_at": "2022-09-04T14:47:45.020290Z",
"structure_string": "Cu12 Sb4 S13\n1.0\n-5.175410 5.175410 5.175410\n5.175410 -5.175410 5.175410\n5.175410 5.175410 -5.175410\nCu Sb S\n12 4 13\ndirect\n0.779205 0.779205 0.000000 Cu\n0.000000 0.220795 0.220795 Cu\n0.750000 0.250000 0.500000 Cu\n0.220795 0.000000 0.220795 Cu\n0.000000 0.779205 0.779205 Cu\n0.220795 0.220795 0.000000 Cu\n0.779205 0.000000 0.779205 Cu\n0.500000 0.750000 0.250000 Cu\n0.750000 0.500000 0.250000 Cu\n0.250000 0.500000 0.750000 Cu\n0.500000 0.250000 0.750000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.458449 0.000000 Sb\n0.000000 0.000000 0.458449 Sb\n0.458449 0.000000 0.000000 Sb\n0.541551 0.541551 0.541551 Sb\n0.519223 0.000000 0.750558 S\n0.249442 0.768664 0.249442 S\n0.519223 0.750558 0.000000 S\n0.249442 0.249442 0.768664 S\n0.000000 0.519223 0.750558 S\n0.768664 0.249442 0.249442 S\n0.480777 0.480777 0.231336 S\n0.231336 0.480777 0.480777 S\n0.480777 0.231336 0.480777 S\n0.750558 0.519223 0.000000 S\n0.750558 0.000000 0.519223 S\n0.000000 0.750558 0.519223 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-S-Sb",
"density": 4.990496139138391,
"density_atomic": 0.052300245160957146,
"volume": 554.4907086142858,
"volume_molar": 11.514555508232325,
"formula_full": "Cu12 Sb4 S13",
"formula_reduced": "Cu12Sb4S13",
"formula_anonymous": "A4B12C13",
"energy": -132.44621143999998,
"energy_per_atom": -4.567110739310344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.90721143999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9897546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.475000Z",
"spacegroup": 217
},
{
"id": "mp-504753",
"created_at": "2022-09-04T14:46:02.818821Z",
"structure_string": "Cu12 As4 S13\n1.0\n-5.105915 5.105915 5.105915\n5.105915 -5.105915 5.105915\n5.105915 5.105915 -5.105915\nCu As S\n12 4 13\ndirect\n0.250000 0.500000 0.750000 Cu\n0.500000 0.750000 0.250000 Cu\n0.500000 0.250000 0.750000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.500000 0.250000 Cu\n0.221153 0.000000 0.221153 Cu\n0.000000 0.778847 0.778847 Cu\n0.000000 0.221153 0.221153 Cu\n0.778847 0.778847 0.000000 Cu\n0.221153 0.221153 0.000000 Cu\n0.778847 0.000000 0.778847 Cu\n0.000000 0.000000 0.527508 As\n0.527508 0.000000 0.000000 As\n0.000000 0.527508 0.000000 As\n0.472492 0.472492 0.472492 As\n0.759215 0.759215 0.239210 S\n0.479995 0.240785 0.000000 S\n0.240785 0.479995 0.000000 S\n0.520005 0.760790 0.520005 S\n0.479995 0.000000 0.240785 S\n0.000000 0.479995 0.240785 S\n0.760790 0.520005 0.520005 S\n0.239210 0.759215 0.759215 S\n0.759215 0.239210 0.759215 S\n0.240785 0.000000 0.479995 S\n0.000000 0.240785 0.479995 S\n0.520005 0.520005 0.760790 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Cu",
"As",
"S"
],
"chemical_system": "As-Cu-S",
"density": 4.612761784598715,
"density_atomic": 0.054464969473341236,
"volume": 532.4523318459679,
"volume_molar": 11.05690651850569,
"formula_full": "Cu12 As4 S13",
"formula_reduced": "Cu12As4S13",
"formula_anonymous": "A4B12C13",
"energy": -134.07287041,
"energy_per_atom": -4.623202427931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.53387041000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6136612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.209000Z",
"spacegroup": 217
},
{
"id": "mp-698623",
"created_at": "2022-09-04T14:39:36.205706Z",
"structure_string": "K4 W11 O35\n1.0\n7.357374 0.000000 0.000000\n3.584971 6.518699 0.000000\n1.544077 0.401423 17.388819\nK W O\n4 11 35\ndirect\n0.053000 0.881504 0.013582 K\n0.980532 0.020433 0.243451 K\n0.977301 0.929643 0.748947 K\n0.881679 0.179339 0.493849 K\n0.539164 0.475689 0.863035 W\n0.498910 0.464205 0.152683 W\n0.496186 0.488220 0.636221 W\n0.035643 0.511126 0.343171 W\n0.031295 0.464373 0.908713 W\n0.011866 0.448941 0.130975 W\n0.004062 0.493873 0.633704 W\n0.524300 0.961838 0.140700 W\n0.491133 0.967170 0.667533 W\n0.518884 0.964208 0.383136 W\n0.410750 0.047548 0.837504 W\n0.553287 0.453874 0.762184 O\n0.657232 0.106253 0.374049 O\n0.579433 0.159334 0.856800 O\n0.565710 0.186416 0.182467 O\n0.489265 0.495043 0.535620 O\n0.211870 0.539609 0.133758 O\n0.199648 0.566761 0.670499 O\n0.167099 0.653663 0.319493 O\n0.288874 0.518097 0.918945 O\n0.196349 0.279151 0.397150 O\n0.180397 0.345808 0.816485 O\n0.216073 0.170520 0.137071 O\n0.215601 0.209413 0.645991 O\n0.009840 0.560012 0.535371 O\n0.013298 0.466944 0.019421 O\n0.763580 0.681659 0.384672 O\n0.871662 0.721018 0.879051 O\n0.815513 0.734559 0.142771 O\n0.785734 0.733563 0.685870 O\n0.323330 0.000015 0.305541 O\n0.174775 0.123164 0.931760 O\n0.525877 0.873672 0.261420 O\n0.134862 0.041862 0.862775 O\n0.801867 0.370205 0.143880 O\n0.806404 0.394569 0.635019 O\n0.000236 0.428086 0.252288 O\n0.796376 0.394481 0.905507 O\n0.537328 0.926275 0.026644 O\n0.600776 0.077295 0.043470 O\n0.651692 0.076072 0.596637 O\n0.615505 0.174259 0.672651 O\n0.440412 0.941311 0.479532 O\n0.493591 0.742781 0.858854 O\n0.430828 0.743485 0.141074 O\n0.389371 0.784261 0.662576 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"K",
"W",
"O"
],
"chemical_system": "K-O-W",
"density": 5.452878083894333,
"density_atomic": 0.059953722874087234,
"volume": 833.9765673102286,
"volume_molar": 10.044648557767621,
"formula_full": "K4 W11 O35",
"formula_reduced": "K4W11O35",
"formula_anonymous": "A4B11C35",
"energy": -392.37552458,
"energy_per_atom": -7.8475104916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.92252458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9868604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.668000Z",
"spacegroup": 1
},
{
"id": "mp-1227287",
"created_at": "2022-09-04T14:43:55.920910Z",
"structure_string": "Cr30 As11 C4\n1.0\n0.000000 0.000000 -3.001038\n-3.245833 -5.621948 0.000000\n-22.686457 16.845997 0.000000\nCr As C\n30 11 4\ndirect\n0.000000 0.272369 0.000000 Cr\n0.000000 0.833103 0.204049 Cr\n0.000000 0.431062 0.401108 Cr\n0.000000 0.029954 0.598892 Cr\n0.000000 0.629054 0.795951 Cr\n0.000000 0.462425 0.158840 Cr\n0.000000 0.062678 0.355440 Cr\n0.000000 0.662697 0.553330 Cr\n0.000000 0.259407 0.750514 Cr\n0.000000 0.840181 0.942430 Cr\n0.000000 0.897751 0.057570 Cr\n0.000000 0.508893 0.249486 Cr\n0.000000 0.109366 0.446670 Cr\n0.000000 0.707238 0.644560 Cr\n0.000000 0.303585 0.841160 Cr\n0.500000 0.607956 0.000000 Cr\n0.500000 0.220768 0.202844 Cr\n0.500000 0.819791 0.400822 Cr\n0.500000 0.418969 0.599178 Cr\n0.500000 0.017925 0.797156 Cr\n0.500000 0.248032 0.084690 Cr\n0.500000 0.831764 0.279803 Cr\n0.500000 0.430673 0.476862 Cr\n0.500000 0.026098 0.674282 Cr\n0.500000 0.605351 0.868970 Cr\n0.500000 0.736381 0.131030 Cr\n0.500000 0.351816 0.325718 Cr\n0.500000 0.953811 0.523138 Cr\n0.500000 0.551960 0.720197 Cr\n0.500000 0.163342 0.915310 Cr\n0.000000 0.062284 0.138290 As\n0.000000 0.666091 0.335358 As\n0.000000 0.267265 0.533141 As\n0.000000 0.865745 0.730892 As\n0.000000 0.467634 0.930102 As\n0.000000 0.537532 0.069898 As\n0.000000 0.134853 0.269108 As\n0.000000 0.734124 0.466859 As\n0.000000 0.330733 0.664642 As\n0.000000 0.923994 0.861710 As\n0.500000 0.998293 0.000000 As\n0.500000 0.609188 0.205754 C\n0.500000 0.202353 0.400777 C\n0.500000 0.801576 0.599223 C\n0.500000 0.403434 0.794246 C\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Cr",
"As",
"C"
],
"chemical_system": "As-C-Cr",
"density": 7.385045521547353,
"density_atomic": 0.08228898411657663,
"volume": 546.8532694029822,
"volume_molar": 7.318283029802132,
"formula_full": "Cr30 As11 C4",
"formula_reduced": "Cr30As11C4",
"formula_anonymous": "A4B11C30",
"energy": -377.57844542,
"energy_per_atom": -8.390632120444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.57844542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0105712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.753000Z",
"spacegroup": 38
},
{
"id": "mp-1213972",
"created_at": "2022-09-04T14:39:12.256458Z",
"structure_string": "Cr4 Cu11 O30\n1.0\n5.319043 0.185808 -1.410565\n-1.597406 10.204056 -0.643307\n0.097119 0.037907 10.561813\nCr Cu O\n4 11 30\ndirect\n0.305993 0.182925 0.558117 Cr\n0.694007 0.817075 0.441883 Cr\n0.057802 0.198049 0.025196 Cr\n0.942198 0.801951 0.974804 Cr\n0.795496 0.513305 0.077853 Cu\n0.204504 0.486695 0.922147 Cu\n0.370536 0.512903 0.213735 Cu\n0.629464 0.487097 0.786265 Cu\n0.886375 0.029998 0.252931 Cu\n0.113625 0.970002 0.747069 Cu\n0.500000 0.500000 0.500000 Cu\n0.064415 0.494071 0.640468 Cu\n0.935585 0.505929 0.359532 Cu\n0.385355 0.030251 0.252798 Cu\n0.614645 0.969749 0.747202 Cu\n0.198047 0.568858 0.510853 O\n0.801953 0.431142 0.489147 O\n0.671687 0.434650 0.213722 O\n0.328313 0.565350 0.786278 O\n0.356505 0.074503 0.688622 O\n0.643495 0.925497 0.311378 O\n0.501033 0.162824 0.468973 O\n0.498967 0.837176 0.531027 O\n0.122005 0.133266 0.184152 O\n0.877995 0.866734 0.815848 O\n0.061067 0.579756 0.223508 O\n0.938933 0.420244 0.776492 O\n0.624070 0.118526 0.192626 O\n0.375930 0.881474 0.807374 O\n0.228056 0.854240 0.050727 O\n0.771944 0.145760 0.949273 O\n0.097370 0.367368 0.037064 O\n0.902630 0.632632 0.962936 O\n0.419062 0.587698 0.067508 O\n0.580938 0.412302 0.932492 O\n0.145381 0.937574 0.308412 O\n0.854619 0.062426 0.691588 O\n0.020569 0.153396 0.466854 O\n0.979431 0.846604 0.533146 O\n0.352446 0.336269 0.626805 O\n0.647554 0.663731 0.373195 O\n0.320889 0.416799 0.344110 O\n0.679111 0.583201 0.655890 O\n0.238873 0.140957 0.943685 O\n0.761127 0.859043 0.056315 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 3.9847278615040382,
"density_atomic": 0.07785639019387637,
"volume": 577.9872389143901,
"volume_molar": 7.7349344671693485,
"formula_full": "Cr4 Cu11 O30",
"formula_reduced": "Cr4Cu11O30",
"formula_anonymous": "A4B11C30",
"energy": -276.60371789,
"energy_per_atom": -6.146749286444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.99771789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9976075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.120000Z",
"spacegroup": 2
},
{
"id": "mp-541806",
"created_at": "2022-09-04T14:43:41.155378Z",
"structure_string": "Rb4 Nb11 O30\n1.0\n14.880044 -3.807336 0.000000\n14.880044 3.807336 0.000000\n13.905866 0.000000 6.522147\nRb Nb O\n4 11 30\ndirect\n0.732706 0.732706 0.732706 Rb\n0.267294 0.267294 0.267294 Rb\n0.452255 0.452255 0.452255 Rb\n0.547745 0.547745 0.547745 Rb\n0.195884 0.195884 0.695982 Nb\n0.195884 0.695982 0.195884 Nb\n0.695982 0.195884 0.195884 Nb\n0.804116 0.804116 0.304018 Nb\n0.804116 0.304018 0.804116 Nb\n0.304018 0.804116 0.804116 Nb\n0.100135 0.100135 0.100135 Nb\n0.899865 0.899865 0.899865 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.193152 0.193152 0.821763 O\n0.193152 0.821763 0.193152 O\n0.821763 0.193152 0.193152 O\n0.806848 0.806848 0.178237 O\n0.806848 0.178237 0.806848 O\n0.178237 0.806848 0.806848 O\n0.998268 0.371352 0.998268 O\n0.371352 0.998268 0.998268 O\n0.998268 0.998268 0.371352 O\n0.628648 0.001732 0.001732 O\n0.001732 0.001732 0.628648 O\n0.001732 0.628648 0.001732 O\n0.877146 0.303828 0.877146 O\n0.303828 0.877146 0.877146 O\n0.877146 0.877146 0.303828 O\n0.696172 0.122854 0.122854 O\n0.122854 0.122854 0.696172 O\n0.122854 0.696172 0.122854 O\n0.480644 0.480644 0.132081 O\n0.480644 0.132081 0.480644 O\n0.132081 0.480644 0.480644 O\n0.519356 0.519356 0.867919 O\n0.519356 0.867919 0.519356 O\n0.867919 0.519356 0.519356 O\n0.298385 0.298385 0.927069 O\n0.298385 0.927069 0.298385 O\n0.927069 0.298385 0.298385 O\n0.701615 0.701615 0.072931 O\n0.701615 0.072931 0.701615 O\n0.072931 0.701615 0.701615 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Rb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb",
"density": 4.1430713801646775,
"density_atomic": 0.06089287992115401,
"volume": 739.0026561113121,
"volume_molar": 9.88972892692488,
"formula_full": "Rb4 Nb11 O30",
"formula_reduced": "Rb4Nb11O30",
"formula_anonymous": "A4B11C30",
"energy": -395.24223563,
"energy_per_atom": -8.783160791777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.63223563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0018379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.160000Z",
"spacegroup": 166
},
{
"id": "mp-1228496",
"created_at": "2022-09-04T14:46:16.100141Z",
"structure_string": "Ba4 Ti11 O26\n1.0\n7.858054 0.000000 0.000000\n1.955921 7.674836 0.000000\n3.925051 1.479210 9.127869\nBa Ti O\n4 11 26\ndirect\n0.861118 0.093010 0.230907 Ba\n0.365385 0.095787 0.222214 Ba\n0.142538 0.878020 0.763307 Ba\n0.652910 0.886024 0.764858 Ba\n0.374430 0.345197 0.565198 Ti\n0.888018 0.346126 0.567310 Ti\n0.613636 0.663272 0.441159 Ti\n0.108593 0.665903 0.449475 Ti\n0.226592 0.250923 0.893743 Ti\n0.752985 0.243860 0.899649 Ti\n0.766603 0.760157 0.084915 Ti\n0.262434 0.767106 0.093384 Ti\n0.488040 0.507087 0.776740 Ti\n0.017400 0.476233 0.229704 Ti\n0.514132 0.477715 0.229790 Ti\n0.263072 0.465354 0.758492 O\n0.745438 0.465614 0.757652 O\n0.747843 0.527171 0.241540 O\n0.254503 0.511155 0.234263 O\n0.613915 0.399853 0.571650 O\n0.122424 0.402143 0.553795 O\n0.384592 0.599963 0.431364 O\n0.884190 0.600398 0.430711 O\n0.506453 0.734098 0.621101 O\n0.006815 0.792650 0.587620 O\n0.497511 0.267428 0.382403 O\n0.985983 0.268783 0.382037 O\n0.379031 0.660291 0.913449 O\n0.867752 0.692468 0.916886 O\n0.627702 0.343573 0.086031 O\n0.115748 0.338691 0.086575 O\n0.483156 0.271431 0.895693 O\n0.988744 0.226915 0.909793 O\n0.506934 0.724140 0.119147 O\n0.012234 0.728316 0.116480 O\n0.628039 0.862535 0.310999 O\n0.145189 0.849061 0.286345 O\n0.355083 0.144876 0.704744 O\n0.866477 0.145816 0.706429 O\n0.728013 0.008410 0.010650 O\n0.263296 0.996249 0.999996 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.500023146197994,
"density_atomic": 0.07447840118850901,
"volume": 550.4951683405059,
"volume_molar": 8.085754613283955,
"formula_full": "Ba4 Ti11 O26",
"formula_reduced": "Ba4Ti11O26",
"formula_anonymous": "A4B11C26",
"energy": -366.92304496,
"energy_per_atom": -8.94934256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.06104495999995,
"band_gap": 2.5309,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.066000Z",
"spacegroup": 1
},
{
"id": "mp-774530",
"created_at": "2022-09-04T14:44:02.197912Z",
"structure_string": "Ba8 Ti22 O52\n1.0\n3.932767 9.224744 0.000000\n-3.932767 9.224744 0.000000\n0.000000 6.836664 15.149868\nBa Ti O\n8 22 52\ndirect\n0.092795 0.611430 0.059558 Ba\n0.611430 0.092795 0.059558 Ba\n0.884543 0.884543 0.454746 Ba\n0.383971 0.383971 0.449484 Ba\n0.115457 0.115457 0.545254 Ba\n0.616029 0.616029 0.550516 Ba\n0.907205 0.388570 0.940442 Ba\n0.388570 0.907205 0.940442 Ba\n0.491421 0.491421 0.117817 Ti\n0.981500 0.981500 0.121457 Ti\n0.135734 0.135734 0.168117 Ti\n0.640415 0.640415 0.167551 Ti\n0.265150 0.265150 0.245422 Ti\n0.235342 0.735080 0.262008 Ti\n0.735080 0.235342 0.262008 Ti\n0.862676 0.377813 0.327051 Ti\n0.377813 0.862676 0.327051 Ti\n0.998284 0.525093 0.376861 Ti\n0.525093 0.998284 0.376861 Ti\n0.001716 0.474907 0.623139 Ti\n0.474907 0.001716 0.623139 Ti\n0.137324 0.622187 0.672949 Ti\n0.622187 0.137324 0.672949 Ti\n0.764658 0.264920 0.737992 Ti\n0.264920 0.764658 0.737992 Ti\n0.734850 0.734850 0.754578 Ti\n0.864266 0.864266 0.831883 Ti\n0.359585 0.359585 0.832449 Ti\n0.508579 0.508579 0.882183 Ti\n0.018500 0.018500 0.878543 Ti\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.605863 0.605863 0.074540 O\n0.118058 0.118058 0.070952 O\n0.244168 0.244168 0.133784 O\n0.741731 0.741731 0.105951 O\n0.879913 0.879913 0.158795 O\n0.371950 0.371950 0.170134 O\n0.243009 0.736323 0.138851 O\n0.736323 0.243009 0.138851 O\n0.865081 0.364618 0.200333 O\n0.364618 0.865081 0.200333 O\n0.004189 0.484255 0.268127 O\n0.484255 0.004189 0.268127 O\n0.495725 0.495725 0.243710 O\n0.001942 0.001942 0.238619 O\n0.134988 0.134988 0.300226 O\n0.626567 0.626567 0.299494 O\n0.263961 0.263961 0.366912 O\n0.760313 0.760313 0.384429 O\n0.123044 0.632511 0.330803 O\n0.632511 0.123044 0.330803 O\n0.252218 0.762595 0.366412 O\n0.762595 0.252218 0.366412 O\n0.881300 0.392564 0.428630 O\n0.392564 0.881300 0.428630 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.118700 0.607436 0.571370 O\n0.607436 0.118700 0.571370 O\n0.747782 0.237405 0.633588 O\n0.237405 0.747782 0.633588 O\n0.876956 0.367489 0.669197 O\n0.367489 0.876956 0.669197 O\n0.736039 0.736039 0.633088 O\n0.239687 0.239687 0.615571 O\n0.865012 0.865012 0.699774 O\n0.373433 0.373433 0.700506 O\n0.998058 0.998058 0.761381 O\n0.504275 0.504275 0.756290 O\n0.995811 0.515745 0.731873 O\n0.515745 0.995811 0.731873 O\n0.635382 0.134919 0.799667 O\n0.134919 0.635382 0.799667 O\n0.756991 0.263677 0.861149 O\n0.263677 0.756991 0.861149 O\n0.120087 0.120087 0.841205 O\n0.628050 0.628050 0.829866 O\n0.755832 0.755832 0.866216 O\n0.258269 0.258269 0.894049 O\n0.881942 0.881942 0.929048 O\n0.394137 0.394137 0.925460 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.507200424551646,
"density_atomic": 0.07459718995898823,
"volume": 1099.2371166404748,
"volume_molar": 8.072878835396924,
"formula_full": "Ba8 Ti22 O52",
"formula_reduced": "Ba4Ti11O26",
"formula_anonymous": "A4B11C26",
"energy": -733.42196098,
"energy_per_atom": -8.944170255853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.69796098,
"band_gap": 2.2304000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.585000Z",
"spacegroup": 12
},
{
"id": "mp-760078",
"created_at": "2022-09-04T14:41:24.843478Z",
"structure_string": "Ba4 Ti11 O26\n1.0\n7.846109 0.000000 0.000000\n-1.955777 7.734598 0.000000\n-3.918698 -1.328699 9.146394\nBa Ti O\n4 11 26\ndirect\n0.916651 0.090573 0.772400 Ba\n0.402046 0.094718 0.771916 Ba\n0.087849 0.893805 0.209985 Ba\n0.568512 0.893770 0.210068 Ba\n0.356820 0.237001 0.094919 Ti\n0.857016 0.239648 0.096835 Ti\n0.053922 0.335289 0.442633 Ti\n0.558689 0.337353 0.446160 Ti\n0.254777 0.497766 0.781718 Ti\n0.775422 0.495482 0.781710 Ti\n0.246143 0.520504 0.229337 Ti\n0.746245 0.525600 0.234602 Ti\n0.951845 0.665887 0.569440 Ti\n0.444386 0.655971 0.562530 Ti\n0.638796 0.757036 0.900002 Ti\n0.260027 0.022308 0.007486 O\n0.750509 0.001652 0.000107 O\n0.935503 0.146195 0.294394 O\n0.435860 0.149764 0.299846 O\n0.124157 0.259606 0.616559 O\n0.622853 0.257637 0.619416 O\n0.290901 0.343968 0.914174 O\n0.794890 0.337653 0.916158 O\n0.123757 0.274789 0.114182 O\n0.628001 0.274968 0.113648 O\n0.318563 0.402930 0.436356 O\n0.812481 0.396674 0.425184 O\n0.994943 0.505466 0.737920 O\n0.508366 0.519660 0.757209 O\n0.988086 0.475199 0.241161 O\n0.496815 0.484788 0.248007 O\n0.186568 0.596656 0.573694 O\n0.686188 0.596128 0.575431 O\n0.385493 0.719002 0.887255 O\n0.860597 0.716200 0.886781 O\n0.709941 0.663902 0.088023 O\n0.217203 0.662084 0.103204 O\n0.377034 0.737603 0.388303 O\n0.872253 0.727403 0.376034 O\n0.565059 0.852273 0.704180 O\n0.051953 0.874897 0.665364 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.462993660299,
"density_atomic": 0.07386553836158787,
"volume": 555.0626301441964,
"volume_molar": 8.152842169132121,
"formula_full": "Ba4 Ti11 O26",
"formula_reduced": "Ba4Ti11O26",
"formula_anonymous": "A4B11C26",
"energy": -366.48999483000006,
"energy_per_atom": -8.938780361707318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.62799483000003,
"band_gap": 2.4641,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.138000Z",
"spacegroup": 1
},
{
"id": "mp-29041",
"created_at": "2022-09-04T14:39:09.534304Z",
"structure_string": "La11 V4 O26\n1.0\n7.116656 0.000000 0.000000\n3.554474 9.656782 0.000000\n3.303791 1.213677 9.751375\nLa V O\n11 4 26\ndirect\n0.177482 0.638710 0.660954 La\n0.278685 0.985099 0.405053 La\n0.822518 0.361290 0.339046 La\n0.721315 0.014901 0.594947 La\n0.123557 0.970044 0.807844 La\n0.876443 0.029956 0.192156 La\n0.018960 0.331173 0.953341 La\n0.981040 0.668827 0.046659 La\n0.590365 0.657169 0.842915 La\n0.409635 0.342831 0.157085 La\n0.500000 0.000000 0.000000 La\n0.599590 0.317380 0.805113 V\n0.400410 0.682620 0.194887 V\n0.723440 0.728221 0.457608 V\n0.276560 0.271779 0.542392 V\n0.863164 0.631372 0.323782 O\n0.136836 0.368628 0.676218 O\n0.395471 0.263673 0.937360 O\n0.604529 0.736327 0.062640 O\n0.324288 0.605721 0.086856 O\n0.675712 0.394279 0.913144 O\n0.175086 0.315543 0.399106 O\n0.824914 0.684457 0.600894 O\n0.230744 0.848603 0.247951 O\n0.769256 0.151397 0.752049 O\n0.534728 0.266662 0.498314 O\n0.465272 0.733338 0.501686 O\n0.763398 0.273512 0.167464 O\n0.236602 0.726488 0.832536 O\n0.516504 0.461454 0.690806 O\n0.136453 0.081574 0.989129 O\n0.863547 0.918426 0.010871 O\n0.301194 0.092147 0.594562 O\n0.698806 0.907853 0.405438 O\n0.049129 0.892497 0.615995 O\n0.483496 0.538546 0.309194 O\n0.054506 0.420112 0.132574 O\n0.945494 0.579888 0.867426 O\n0.516284 0.906293 0.801205 O\n0.483716 0.093707 0.198795 O\n0.950871 0.107503 0.384005 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"La",
"V",
"O"
],
"chemical_system": "La-O-V",
"density": 5.321702504784244,
"density_atomic": 0.061180017598318495,
"volume": 670.1534522135682,
"volume_molar": 9.843313219585466,
"formula_full": "La11 V4 O26",
"formula_reduced": "La11V4O26",
"formula_anonymous": "A4B11C26",
"energy": -362.7277613899999,
"energy_per_atom": -8.847018570487803,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.06576139,
"band_gap": 0.0301,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0002234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.964000Z",
"spacegroup": 2
},
{
"id": "mp-29532",
"created_at": "2022-09-04T14:43:02.286263Z",
"structure_string": "Ca22 Re8 O48\n1.0\n-5.555808 5.555808 8.343563\n5.555808 -5.555808 8.343563\n5.555808 5.555808 -8.343563\nCa Re O\n22 8 48\ndirect\n0.366185 0.866185 0.500000 Ca\n0.616185 0.616185 0.000000 Ca\n0.882468 0.382468 0.500000 Ca\n0.132468 0.132468 0.000000 Ca\n0.673290 0.173290 0.500000 Ca\n0.923290 0.923290 0.000000 Ca\n0.433852 0.666930 0.198531 Ca\n0.416930 0.718399 0.733079 Ca\n0.985321 0.683852 0.266921 Ca\n0.468399 0.235321 0.801469 Ca\n0.030968 0.766818 0.701567 Ca\n0.516818 0.315250 0.235849 Ca\n0.079401 0.280968 0.764151 Ca\n0.065250 0.329401 0.298433 Ca\n0.813531 0.881226 0.466926 Ca\n0.631226 0.664300 0.567695 Ca\n0.096605 0.063531 0.432305 Ca\n0.414300 0.346605 0.533074 Ca\n0.399797 0.928810 0.065178 Ca\n0.678810 0.113633 0.029013 Ca\n0.084619 0.649797 0.970987 Ca\n0.863633 0.334619 0.934822 Ca\n0.248931 0.000655 0.750587 Re\n0.750655 0.500068 0.251723 Re\n0.248345 0.498931 0.748277 Re\n0.250068 0.498345 0.249413 Re\n0.740183 0.998827 0.740109 Re\n0.748827 0.508718 0.758644 Re\n0.750074 0.990183 0.241356 Re\n0.258718 0.000074 0.259891 Re\n0.761671 0.474514 0.080381 O\n0.224514 0.644133 0.212843 O\n0.431289 0.011671 0.787157 O\n0.394133 0.681289 0.919619 O\n0.863096 0.372000 0.277386 O\n0.122000 0.344614 0.008905 O\n0.335709 0.113096 0.991095 O\n0.094614 0.585709 0.722614 O\n0.585562 0.330247 0.084686 O\n0.080247 0.495561 0.244685 O\n0.250875 0.835562 0.755315 O\n0.245561 0.500875 0.915314 O\n0.163482 0.886516 0.509189 O\n0.636516 0.627327 0.223034 O\n0.404293 0.413482 0.776966 O\n0.377327 0.654293 0.490811 O\n0.246178 0.164844 0.743944 O\n0.914844 0.670900 0.418665 O\n0.252235 0.496178 0.581335 O\n0.420900 0.502235 0.256056 O\n0.065355 0.990214 0.710652 O\n0.740214 0.529562 0.424858 O\n0.104704 0.315355 0.575141 O\n0.279562 0.354704 0.289348 O\n0.624901 0.934335 0.281886 O\n0.684335 0.902449 0.809434 O\n0.093015 0.874901 0.190566 O\n0.652449 0.343015 0.718114 O\n0.326988 0.843244 0.191732 O\n0.593244 0.901513 0.016256 O\n0.419540 0.122480 0.322743 O\n0.872480 0.049737 0.202941 O\n0.846797 0.669540 0.797059 O\n0.799737 0.096797 0.677257 O\n0.885888 0.399344 0.716952 O\n0.149344 0.932392 0.013457 O\n0.918936 0.135888 0.986543 O\n0.682392 0.168936 0.283048 O\n0.345078 0.070144 0.491434 O\n0.820144 0.828710 0.225066 O\n0.603643 0.595078 0.774934 O\n0.578710 0.853643 0.508566 O\n0.166127 0.145946 0.292822 O\n0.895946 0.103124 0.479819 O\n0.623305 0.416127 0.520181 O\n0.853124 0.873305 0.707178 O\n0.651513 0.135257 0.808268 O\n0.885257 0.576988 0.983744 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ca",
"Re",
"O"
],
"chemical_system": "Ca-O-Re",
"density": 5.060365606877377,
"density_atomic": 0.07571616417702758,
"volume": 1030.1631210164414,
"volume_molar": 7.9535734878486215,
"formula_full": "Ca22 Re8 O48",
"formula_reduced": "Ca11(ReO6)4",
"formula_anonymous": "A4B11C24",
"energy": -607.89930708,
"energy_per_atom": -7.79358086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.92330708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0070118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.701000Z",
"spacegroup": 80
},
{
"id": "mp-559484",
"created_at": "2022-09-04T14:47:12.692906Z",
"structure_string": "Ba22 Os8 O48\n1.0\n-6.210189 6.210189 8.489802\n6.210189 -6.210189 8.489802\n6.210189 6.210189 -8.489802\nBa Os O\n22 8 48\ndirect\n0.130515 0.449357 0.265787 Ba\n0.225732 0.781963 0.028111 Ba\n0.199357 0.433570 0.818842 Ba\n0.947621 0.475732 0.943769 Ba\n0.524268 0.468037 0.471889 Ba\n0.135272 0.869485 0.318842 Ba\n0.514014 0.014014 0.500000 Ba\n0.985986 0.485986 0.500000 Ba\n0.764014 0.764014 0.000000 Ba\n0.614728 0.380515 0.181158 Ba\n0.802379 0.774268 0.556231 Ba\n0.619485 0.800643 0.234213 Ba\n0.183570 0.864728 0.734213 Ba\n0.996148 0.052379 0.528111 Ba\n0.750000 0.250000 0.500000 Ba\n0.753852 0.197621 0.971889 Ba\n0.550643 0.816430 0.681158 Ba\n0.218037 0.246148 0.443769 Ba\n0.235986 0.235986 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.566430 0.385272 0.765787 Ba\n0.531963 0.003852 0.056231 Ba\n0.375000 0.125000 0.750000 Os\n0.375000 0.625000 0.750000 Os\n0.875000 0.625000 0.750000 Os\n0.375000 0.625000 0.250000 Os\n0.875000 0.625000 0.250000 Os\n0.875000 0.125000 0.750000 Os\n0.375000 0.125000 0.250000 Os\n0.875000 0.125000 0.250000 Os\n0.761509 0.232427 0.245569 O\n0.974986 0.248986 0.746990 O\n0.202492 0.486326 0.089249 O\n0.236326 0.647077 0.783834 O\n0.265939 0.011509 0.029082 O\n0.751465 0.998474 0.023735 O\n0.988491 0.017573 0.254431 O\n0.973995 0.701357 0.463823 O\n0.218851 0.967648 0.601698 O\n0.484061 0.238491 0.470918 O\n0.977996 0.224986 0.225999 O\n0.397077 0.113243 0.910751 O\n0.384050 0.632847 0.101698 O\n0.032352 0.634050 0.251203 O\n0.986857 0.515939 0.754431 O\n0.998535 0.251526 0.476265 O\n0.772004 0.025014 0.274001 O\n0.367153 0.468851 0.751203 O\n0.489828 0.026005 0.727362 O\n0.248004 0.022004 0.246990 O\n0.767573 0.013143 0.529082 O\n0.382847 0.781149 0.748797 O\n0.763143 0.734061 0.745569 O\n0.501996 0.227996 0.253010 O\n0.513674 0.602923 0.716166 O\n0.365950 0.617153 0.398302 O\n0.886757 0.797508 0.283834 O\n0.451357 0.487534 0.227362 O\n0.775261 0.522270 0.523735 O\n0.998986 0.751996 0.774001 O\n0.982427 0.236857 0.970918 O\n0.751014 0.498004 0.725999 O\n0.001526 0.025261 0.752991 O\n0.775014 0.001014 0.753010 O\n0.272270 0.248535 0.247009 O\n0.748474 0.224739 0.747009 O\n0.776005 0.548643 0.036177 O\n0.974739 0.727730 0.976265 O\n0.260172 0.223995 0.772638 O\n0.298643 0.762466 0.272638 O\n0.352923 0.136757 0.589249 O\n0.547508 0.763674 0.410751 O\n0.717648 0.615950 0.248797 O\n0.531149 0.282352 0.898302 O\n0.477730 0.001465 0.252991 O\n0.237534 0.510172 0.536177 O\n0.863243 0.452492 0.216166 O\n0.512466 0.739828 0.963823 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Ba",
"Os",
"O"
],
"chemical_system": "Ba-O-Os",
"density": 6.733775540697425,
"density_atomic": 0.05955625961304704,
"volume": 1309.6860096115317,
"volume_molar": 10.111683976004302,
"formula_full": "Ba22 Os8 O48",
"formula_reduced": "Ba11(OsO6)4",
"formula_anonymous": "A4B11C24",
"energy": -566.40972541,
"energy_per_atom": -7.261663146282051,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.43372541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1138471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.088000Z",
"spacegroup": 88
}
]
}