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=-energy&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12130",
"results": [
{
"id": "mp-849954",
"created_at": "2022-09-04T14:40:23.790061Z",
"structure_string": "Li40 Cr10 P20 O90\n1.0\n12.623856 0.000000 -0.277879\n0.000000 7.160877 0.000000\n-2.339878 0.000000 19.283124\nLi Cr P O\n40 10 20 90\ndirect\n0.094668 0.518099 0.949559 Li\n0.083678 0.266884 0.832035 Li\n0.104469 0.012072 0.701398 Li\n0.109542 0.793839 0.559631 Li\n0.094668 0.481901 0.449559 Li\n0.083678 0.733116 0.332035 Li\n0.104469 0.987928 0.201398 Li\n0.109542 0.206161 0.059631 Li\n0.289868 0.796378 0.975112 Li\n0.299073 0.953444 0.837184 Li\n0.303816 0.542548 0.846140 Li\n0.296220 0.972191 0.640392 Li\n0.289868 0.203622 0.475112 Li\n0.299073 0.046556 0.337184 Li\n0.303816 0.457452 0.346140 Li\n0.296220 0.027809 0.140392 Li\n0.518267 0.255087 0.865074 Li\n0.500000 0.580600 0.750000 Li\n0.481733 0.255087 0.634926 Li\n0.500000 0.000000 0.500000 Li\n0.518267 0.744913 0.365074 Li\n0.500000 0.419400 0.250000 Li\n0.481733 0.744913 0.134926 Li\n0.500000 0.000000 0.000000 Li\n0.703780 0.972191 0.859608 Li\n0.696184 0.542548 0.653860 Li\n0.700927 0.953444 0.662816 Li\n0.710132 0.796378 0.524888 Li\n0.703780 0.027809 0.359608 Li\n0.696184 0.457452 0.153860 Li\n0.700927 0.046556 0.162816 Li\n0.710132 0.203622 0.024888 Li\n0.890458 0.793839 0.940369 Li\n0.895531 0.012072 0.798602 Li\n0.916322 0.266884 0.667965 Li\n0.905332 0.518099 0.550441 Li\n0.890458 0.206161 0.440369 Li\n0.895531 0.987928 0.298602 Li\n0.916322 0.733116 0.167965 Li\n0.905332 0.481901 0.050441 Li\n0.100938 0.536909 0.699150 Cr\n0.100938 0.463091 0.199150 Cr\n0.298265 0.519971 0.598250 Cr\n0.298265 0.480029 0.098250 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.701735 0.519971 0.901750 Cr\n0.701735 0.480029 0.401750 Cr\n0.899062 0.536909 0.800850 Cr\n0.899062 0.463091 0.300850 Cr\n0.100128 0.801552 0.833804 P\n0.098455 0.241832 0.568392 P\n0.100128 0.198448 0.333804 P\n0.098455 0.758168 0.068392 P\n0.291584 0.256343 0.953356 P\n0.306086 0.277703 0.740900 P\n0.291584 0.743657 0.453356 P\n0.306086 0.722297 0.240900 P\n0.504160 0.796011 0.873517 P\n0.495840 0.796011 0.626483 P\n0.504160 0.203989 0.373517 P\n0.495840 0.203989 0.126483 P\n0.693914 0.277703 0.759100 P\n0.708416 0.256343 0.546644 P\n0.693914 0.722297 0.259100 P\n0.708416 0.743657 0.046644 P\n0.901545 0.241832 0.931608 P\n0.899872 0.801552 0.666196 P\n0.901545 0.758168 0.431608 P\n0.899872 0.198448 0.166196 P\n0.016760 0.665661 0.860868 O\n0.000000 0.428015 0.750000 O\n0.000302 0.271194 0.513429 O\n0.059406 0.002426 0.830382 O\n0.016760 0.334339 0.360868 O\n0.000000 0.571985 0.250000 O\n0.071388 0.316318 0.639878 O\n0.117995 0.757892 0.756940 O\n0.000302 0.728806 0.013429 O\n0.059406 0.997574 0.330382 O\n0.142448 0.044530 0.584406 O\n0.206046 0.763496 0.881370 O\n0.071388 0.683682 0.139878 O\n0.192766 0.331450 0.906550 O\n0.117995 0.242108 0.256940 O\n0.215464 0.415909 0.758911 O\n0.192602 0.637217 0.640434 O\n0.188044 0.364717 0.539832 O\n0.142448 0.955470 0.084406 O\n0.206046 0.236504 0.381370 O\n0.192766 0.668550 0.406550 O\n0.265153 0.075420 0.743114 O\n0.215464 0.584091 0.258911 O\n0.192602 0.362783 0.140434 O\n0.326448 0.055816 0.940261 O\n0.188044 0.635283 0.039832 O\n0.273274 0.728791 0.531156 O\n0.328430 0.311458 0.664985 O\n0.265153 0.924580 0.243114 O\n0.384575 0.392554 0.936765 O\n0.326448 0.944184 0.440261 O\n0.403730 0.328444 0.793303 O\n0.273274 0.271209 0.031156 O\n0.402935 0.766303 0.821151 O\n0.328430 0.688542 0.164985 O\n0.410229 0.664572 0.653868 O\n0.398942 0.399510 0.551830 O\n0.384575 0.607446 0.436765 O\n0.481919 0.739803 0.948543 O\n0.403730 0.671556 0.293303 O\n0.402935 0.233697 0.321151 O\n0.450904 0.994844 0.618738 O\n0.410229 0.335428 0.153868 O\n0.398942 0.600490 0.051830 O\n0.549096 0.994844 0.881262 O\n0.481919 0.260197 0.448543 O\n0.518081 0.739803 0.551457 O\n0.450904 0.005156 0.118738 O\n0.601058 0.399510 0.948170 O\n0.589771 0.664572 0.846132 O\n0.549096 0.005156 0.381262 O\n0.597065 0.766303 0.678849 O\n0.596270 0.328444 0.706697 O\n0.518081 0.260197 0.051457 O\n0.615425 0.392554 0.563235 O\n0.601058 0.600490 0.448170 O\n0.589771 0.335428 0.346132 O\n0.671570 0.311458 0.835015 O\n0.597065 0.233697 0.178849 O\n0.726726 0.728791 0.968844 O\n0.596270 0.671556 0.206697 O\n0.673552 0.055816 0.559739 O\n0.615425 0.607446 0.063235 O\n0.734847 0.075420 0.756886 O\n0.671570 0.688542 0.335015 O\n0.726726 0.271209 0.468844 O\n0.811956 0.364717 0.960168 O\n0.673552 0.944184 0.059739 O\n0.807398 0.637217 0.859566 O\n0.784536 0.415909 0.741089 O\n0.734847 0.924580 0.256886 O\n0.807234 0.331450 0.593450 O\n0.793954 0.763496 0.618630 O\n0.857552 0.044530 0.915594 O\n0.811956 0.635283 0.460168 O\n0.807398 0.362783 0.359566 O\n0.784536 0.584091 0.241089 O\n0.882005 0.757892 0.743060 O\n0.807234 0.668550 0.093450 O\n0.928612 0.316318 0.860122 O\n0.793954 0.236504 0.118630 O\n0.857552 0.955470 0.415594 O\n0.940594 0.002426 0.669618 O\n0.999698 0.271194 0.986571 O\n0.882005 0.242108 0.243060 O\n0.928612 0.683682 0.360122 O\n0.983240 0.665661 0.639132 O\n0.940594 0.997574 0.169618 O\n0.999698 0.728806 0.486571 O\n0.983240 0.334339 0.139132 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.728906439663527,
"density_atomic": 0.09203349404072347,
"volume": 1738.497507540052,
"volume_molar": 6.543422938322097,
"formula_full": "Li40 Cr10 P20 O90",
"formula_reduced": "Li4CrP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1137.02081087,
"energy_per_atom": -7.106380067937501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1055.20081087,
"band_gap": 0.5763,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.200000Z",
"spacegroup": 13
},
{
"id": "mp-1198198",
"created_at": "2022-09-04T14:39:29.300631Z",
"structure_string": "Si16 Sn4 H140 C48 N8\n1.0\n12.746030 0.000000 0.000000\n5.742944 11.465545 0.000000\n4.290393 -0.428260 17.977148\nSi Sn H C N\n16 4 140 48 8\ndirect\n0.746908 0.594850 0.611445 Si\n0.253092 0.405150 0.388555 Si\n0.567317 0.506746 0.700001 Si\n0.432683 0.493254 0.299999 Si\n0.203358 0.953394 0.600266 Si\n0.796642 0.046606 0.399734 Si\n0.034690 0.914210 0.735728 Si\n0.965310 0.085790 0.264272 Si\n0.647026 0.681642 0.893787 Si\n0.352974 0.318358 0.106213 Si\n0.370459 0.812744 0.922992 Si\n0.629541 0.187256 0.077008 Si\n0.187676 0.209468 0.789296 Si\n0.812324 0.790532 0.210704 Si\n0.460706 0.058110 0.736608 Si\n0.539294 0.941890 0.263392 Si\n0.523671 0.768603 0.745205 Sn\n0.476329 0.231397 0.254795 Sn\n0.280898 0.924181 0.761868 Sn\n0.719102 0.075819 0.238132 Sn\n0.651739 0.779474 0.541359 H\n0.348261 0.220526 0.458641 H\n0.774612 0.666937 0.483255 H\n0.225388 0.333063 0.516745 H\n0.633039 0.663385 0.509230 H\n0.366961 0.336615 0.490770 H\n0.904709 0.574487 0.678416 H\n0.095291 0.425513 0.321584 H\n0.924720 0.633463 0.588737 H\n0.075280 0.366537 0.411263 H\n0.814841 0.724577 0.663367 H\n0.185159 0.275423 0.336633 H\n0.788155 0.405231 0.550990 H\n0.211845 0.594769 0.449010 H\n0.911146 0.439831 0.528987 H\n0.088854 0.560169 0.471013 H\n0.880090 0.378992 0.616132 H\n0.119910 0.621008 0.383868 H\n0.356508 0.628601 0.772341 H\n0.643492 0.371399 0.227659 H\n0.410209 0.478643 0.793174 H\n0.589791 0.521357 0.206826 H\n0.458592 0.566566 0.832904 H\n0.541408 0.433434 0.167096 H\n0.580464 0.473846 0.564768 H\n0.419536 0.526154 0.435232 H\n0.484089 0.423168 0.625048 H\n0.515911 0.576832 0.374952 H\n0.433041 0.574869 0.608877 H\n0.566959 0.425131 0.391123 H\n0.723378 0.355855 0.763631 H\n0.276622 0.644145 0.236369 H\n0.629055 0.303339 0.738179 H\n0.370945 0.696661 0.261821 H\n0.748344 0.311390 0.670055 H\n0.251656 0.688610 0.329945 H\n0.426345 0.885058 0.585714 H\n0.573655 0.114942 0.414286 H\n0.367439 0.982725 0.515814 H\n0.632561 0.017275 0.484186 H\n0.344569 0.038152 0.605968 H\n0.655431 0.961848 0.394032 H\n0.079500 0.166663 0.582453 H\n0.920500 0.833337 0.417547 H\n0.129823 0.082400 0.499032 H\n0.870177 0.917600 0.500968 H\n0.004395 0.085606 0.566523 H\n0.995605 0.914394 0.433477 H\n0.150303 0.801179 0.562051 H\n0.849697 0.198821 0.437949 H\n0.246288 0.835067 0.488632 H\n0.753712 0.164933 0.511368 H\n0.306416 0.742157 0.560335 H\n0.693584 0.257843 0.439665 H\n0.911811 0.089865 0.820576 H\n0.088189 0.910135 0.179424 H\n0.862192 0.979496 0.842068 H\n0.137808 0.020504 0.157932 H\n0.989991 0.966243 0.872200 H\n0.010009 0.033757 0.127800 H\n0.961590 0.915999 0.618219 H\n0.038410 0.084001 0.381781 H\n0.851982 0.936945 0.701358 H\n0.148018 0.063055 0.298642 H\n0.882880 0.054814 0.664801 H\n0.117120 0.945186 0.335199 H\n0.148290 0.716399 0.786893 H\n0.851710 0.283601 0.213107 H\n0.004337 0.738463 0.777713 H\n0.995663 0.261537 0.222287 H\n0.124175 0.703594 0.697916 H\n0.875825 0.296406 0.302084 H\n0.682389 0.859404 0.892247 H\n0.317611 0.140596 0.107753 H\n0.814818 0.728916 0.895883 H\n0.185182 0.271084 0.104117 H\n0.769063 0.772395 0.810199 H\n0.230937 0.227605 0.189801 H\n0.573321 0.615079 0.020259 H\n0.426679 0.384921 0.979741 H\n0.716626 0.610515 0.008482 H\n0.283374 0.389485 0.991518 H\n0.586514 0.745256 0.030006 H\n0.413486 0.254744 0.969994 H\n0.781748 0.529550 0.792960 H\n0.218252 0.470450 0.207040 H\n0.825019 0.489713 0.880083 H\n0.174981 0.510287 0.119917 H\n0.700267 0.475058 0.864127 H\n0.299733 0.524942 0.135873 H\n0.391107 0.688463 0.036782 H\n0.608893 0.311537 0.963218 H\n0.244419 0.747360 0.020108 H\n0.755581 0.252640 0.979892 H\n0.361867 0.624506 0.966689 H\n0.638133 0.375494 0.033311 H\n0.366004 0.006466 0.941582 H\n0.633996 0.993534 0.058418 H\n0.268324 0.975596 0.016412 H\n0.731676 0.024404 0.983588 H\n0.425466 0.907813 0.011419 H\n0.574534 0.092187 0.988581 H\n0.210738 0.803658 0.871288 H\n0.789262 0.196342 0.128712 H\n0.162569 0.944858 0.910453 H\n0.837431 0.055142 0.089547 H\n0.044811 0.202224 0.718194 H\n0.955189 0.797776 0.281806 H\n0.011704 0.347934 0.739996 H\n0.988296 0.652066 0.260004 H\n0.134020 0.268580 0.665912 H\n0.865980 0.731420 0.334088 H\n0.150771 0.152599 0.923186 H\n0.849229 0.847401 0.076814 H\n0.040292 0.292965 0.907028 H\n0.959708 0.707035 0.092972 H\n0.031600 0.167053 0.882248 H\n0.968400 0.832947 0.117752 H\n0.187398 0.402484 0.758459 H\n0.812602 0.597516 0.241541 H\n0.189035 0.372095 0.853365 H\n0.810965 0.627905 0.146635 H\n0.323779 0.311741 0.785134 H\n0.676221 0.688259 0.214866 H\n0.432260 0.248423 0.674121 H\n0.567740 0.751577 0.325879 H\n0.577345 0.134696 0.639758 H\n0.422655 0.865304 0.360242 H\n0.451259 0.144258 0.608955 H\n0.548741 0.855742 0.391045 H\n0.505076 0.040275 0.863948 H\n0.494924 0.959725 0.136052 H\n0.600474 0.085795 0.797330 H\n0.399526 0.914205 0.202670 H\n0.450955 0.187497 0.836048 H\n0.549045 0.812503 0.163952 H\n0.598699 0.896664 0.644080 H\n0.401301 0.103336 0.355920 H\n0.662396 0.890419 0.721668 H\n0.337604 0.109581 0.278332 H\n0.237983 0.872739 0.875410 C\n0.762017 0.127261 0.124590 C\n0.579573 0.904239 0.705023 C\n0.420427 0.095761 0.294977 C\n0.695794 0.685103 0.529270 C\n0.304206 0.314897 0.470730 C\n0.856975 0.636214 0.638923 C\n0.143025 0.363786 0.361077 C\n0.838033 0.439817 0.574546 C\n0.161967 0.560183 0.425454 C\n0.435995 0.550732 0.782330 C\n0.564005 0.449268 0.217670 C\n0.511531 0.494121 0.616710 C\n0.488469 0.505879 0.383290 C\n0.678839 0.355663 0.719431 C\n0.321161 0.644337 0.280569 C\n0.349288 0.965526 0.575712 C\n0.650712 0.034474 0.424288 C\n0.092701 0.084534 0.559303 C\n0.907299 0.915466 0.440697 C\n0.228335 0.820246 0.548860 C\n0.771665 0.179754 0.451140 C\n0.942648 0.995297 0.826320 C\n0.057352 0.004703 0.173680 C\n0.924417 0.960360 0.672955 C\n0.075583 0.039640 0.327045 C\n0.082961 0.753370 0.750975 C\n0.917039 0.246630 0.249025 C\n0.735861 0.769336 0.870409 C\n0.264139 0.230664 0.129591 C\n0.625816 0.663151 0.997918 C\n0.374184 0.336849 0.002082 C\n0.747558 0.530147 0.853271 C\n0.252442 0.469853 0.146729 C\n0.340581 0.707559 0.992849 C\n0.659419 0.292441 0.007151 C\n0.356869 0.937352 0.977858 C\n0.643131 0.062648 0.022142 C\n0.085054 0.260966 0.721910 C\n0.914946 0.739034 0.278090 C\n0.094488 0.203266 0.884019 C\n0.905512 0.796734 0.115981 C\n0.227913 0.333624 0.796835 C\n0.772087 0.666376 0.203165 C\n0.481285 0.155641 0.657596 C\n0.518715 0.844359 0.342404 C\n0.507446 0.096818 0.816256 C\n0.492554 0.903182 0.183744 C\n0.626754 0.609303 0.686555 N\n0.373246 0.390697 0.313445 N\n0.157831 0.945103 0.697468 N\n0.842169 0.054897 0.302532 N\n0.512385 0.746986 0.861424 N\n0.487615 0.253014 0.138576 N\n0.312153 0.073713 0.761144 N\n0.687847 0.926287 0.238856 N\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Si",
"Sn",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Sn",
"density": 1.1085626028024838,
"density_atomic": 0.08221732030445784,
"volume": 2627.183654248683,
"volume_molar": 7.324661929748491,
"formula_full": "Si16 Sn4 H140 C48 N8",
"formula_reduced": "Si4SnH35(C6N)2",
"formula_anonymous": "AB2C4D12E35",
"energy": -1137.79446649,
"energy_per_atom": -5.267566974490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.90646649,
"band_gap": 3.0196,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1267871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.736000Z",
"spacegroup": 2
},
{
"id": "mp-6407",
"created_at": "2022-09-04T14:42:14.222429Z",
"structure_string": "Sb32 Te16 Se32 F160\n1.0\n15.609494 0.000000 0.000000\n0.000000 17.590370 0.000000\n0.000000 0.000000 17.694928\nF Se Sb Te\n160 32 32 16\ndirect\n0.223984 0.965615 0.404110 F\n0.723984 0.534385 0.595890 F\n0.776016 0.465615 0.095890 F\n0.276016 0.034385 0.904110 F\n0.776016 0.034385 0.595890 F\n0.276016 0.465615 0.404110 F\n0.223984 0.534385 0.904110 F\n0.723984 0.965615 0.095890 F\n0.234896 0.971075 0.182132 F\n0.734896 0.528925 0.817868 F\n0.765104 0.471075 0.317868 F\n0.265104 0.028925 0.682132 F\n0.765104 0.028925 0.817868 F\n0.265104 0.471075 0.182132 F\n0.234896 0.528925 0.682132 F\n0.734896 0.971075 0.317868 F\n0.249097 0.861741 0.290280 F\n0.749097 0.638259 0.709720 F\n0.750903 0.361741 0.209720 F\n0.250903 0.138259 0.790280 F\n0.750903 0.138259 0.709720 F\n0.250903 0.361741 0.290280 F\n0.249097 0.638259 0.790280 F\n0.749097 0.861741 0.209720 F\n0.348638 0.987784 0.293686 F\n0.848638 0.512216 0.706314 F\n0.651362 0.487784 0.206314 F\n0.151362 0.012216 0.793686 F\n0.651362 0.012216 0.706314 F\n0.151362 0.487784 0.293686 F\n0.348638 0.512216 0.793686 F\n0.848638 0.987784 0.206314 F\n0.108470 0.949626 0.281590 F\n0.608470 0.550374 0.718410 F\n0.891530 0.449626 0.218410 F\n0.391530 0.050374 0.781590 F\n0.891530 0.050374 0.718410 F\n0.391530 0.449626 0.281590 F\n0.108470 0.550374 0.781590 F\n0.608470 0.949626 0.218410 F\n0.204183 0.075087 0.294798 F\n0.704183 0.424913 0.705202 F\n0.795817 0.575087 0.205202 F\n0.295817 0.924913 0.794798 F\n0.795817 0.924913 0.705202 F\n0.295817 0.575087 0.294798 F\n0.204183 0.424913 0.794798 F\n0.704183 0.075087 0.205202 F\n0.333148 0.094820 0.144798 F\n0.833148 0.405180 0.855202 F\n0.666852 0.594820 0.355202 F\n0.166852 0.905180 0.644798 F\n0.666852 0.905180 0.855202 F\n0.166852 0.594820 0.144798 F\n0.333148 0.405180 0.644798 F\n0.833148 0.094820 0.355202 F\n0.156525 0.107763 0.137301 F\n0.656525 0.392237 0.862699 F\n0.843475 0.607763 0.362699 F\n0.343475 0.892237 0.637301 F\n0.843475 0.892237 0.862699 F\n0.343475 0.607763 0.137301 F\n0.156525 0.392237 0.637301 F\n0.656525 0.107763 0.362699 F\n0.263960 0.382460 0.038522 F\n0.763960 0.117540 0.961478 F\n0.736040 0.882460 0.461478 F\n0.236040 0.617540 0.538522 F\n0.736040 0.617540 0.961478 F\n0.236040 0.882460 0.038522 F\n0.263960 0.117540 0.538522 F\n0.763960 0.382460 0.461478 F\n0.258824 0.161723 0.019769 F\n0.758824 0.338277 0.980231 F\n0.741176 0.661723 0.480231 F\n0.241176 0.838277 0.519769 F\n0.741176 0.838277 0.980231 F\n0.241176 0.661723 0.019769 F\n0.258824 0.338277 0.519769 F\n0.758824 0.161723 0.480231 F\n0.255254 0.278124 0.923506 F\n0.755254 0.221876 0.076494 F\n0.744746 0.778124 0.576494 F\n0.244746 0.721876 0.423506 F\n0.744746 0.721876 0.076494 F\n0.244746 0.778124 0.923506 F\n0.255254 0.221876 0.423506 F\n0.755254 0.278124 0.576494 F\n0.267417 0.262063 0.137851 F\n0.767417 0.237937 0.862149 F\n0.732583 0.762063 0.362149 F\n0.232583 0.737937 0.637851 F\n0.732583 0.737937 0.862149 F\n0.232583 0.762063 0.137851 F\n0.267417 0.237937 0.637851 F\n0.767417 0.262063 0.362149 F\n0.384912 0.268923 0.024779 F\n0.884912 0.231077 0.975221 F\n0.615088 0.768923 0.475221 F\n0.115088 0.731077 0.524779 F\n0.615088 0.731077 0.975221 F\n0.115088 0.768923 0.024779 F\n0.384912 0.231077 0.524779 F\n0.884912 0.268923 0.475221 F\n0.138803 0.271960 0.036543 F\n0.638803 0.228040 0.963457 F\n0.861197 0.771960 0.463457 F\n0.361197 0.728040 0.536543 F\n0.861197 0.728040 0.963457 F\n0.361197 0.771960 0.036543 F\n0.138803 0.228040 0.536543 F\n0.638803 0.271960 0.463457 F\n0.054187 0.928830 0.932429 F\n0.554187 0.571170 0.067571 F\n0.945813 0.428830 0.567571 F\n0.445813 0.071170 0.432429 F\n0.945813 0.071170 0.067571 F\n0.445813 0.428830 0.932429 F\n0.054187 0.571170 0.432429 F\n0.554187 0.928830 0.567571 F\n0.912334 0.926013 0.020597 F\n0.412334 0.573987 0.979403 F\n0.087666 0.426013 0.479403 F\n0.587666 0.073987 0.520597 F\n0.087666 0.073987 0.979403 F\n0.587666 0.426013 0.020597 F\n0.912334 0.573987 0.520597 F\n0.412334 0.926013 0.479403 F\n0.930944 0.036754 0.917657 F\n0.430944 0.463246 0.082343 F\n0.069056 0.536754 0.582343 F\n0.569056 0.963246 0.417657 F\n0.069056 0.963246 0.082343 F\n0.569056 0.536754 0.917657 F\n0.930944 0.463246 0.417657 F\n0.430944 0.036754 0.582343 F\n0.892849 0.971980 0.452317 F\n0.392849 0.528020 0.547683 F\n0.107151 0.471980 0.047683 F\n0.607151 0.028020 0.952317 F\n0.107151 0.028020 0.547683 F\n0.607151 0.471980 0.452317 F\n0.892849 0.528020 0.952317 F\n0.392849 0.971980 0.047683 F\n0.038461 0.042246 0.405564 F\n0.538461 0.457754 0.594436 F\n0.961539 0.542246 0.094436 F\n0.461539 0.957754 0.905564 F\n0.961539 0.957754 0.594436 F\n0.461539 0.542246 0.405564 F\n0.038461 0.457754 0.905564 F\n0.538461 0.042246 0.094436 F\n0.952765 0.096801 0.526357 F\n0.452765 0.403199 0.473643 F\n0.047235 0.596801 0.973643 F\n0.547235 0.903199 0.026357 F\n0.047235 0.903199 0.473643 F\n0.547235 0.596801 0.526357 F\n0.952765 0.403199 0.026357 F\n0.452765 0.096801 0.973643 F\n0.868259 0.204746 0.219022 Se\n0.368259 0.295254 0.780978 Se\n0.131741 0.704746 0.280978 Se\n0.631741 0.795254 0.719022 Se\n0.131741 0.795254 0.780978 Se\n0.631741 0.704746 0.219022 Se\n0.868259 0.295254 0.719022 Se\n0.368259 0.204746 0.280978 Se\n0.001352 0.323466 0.313887 Se\n0.501352 0.176534 0.686113 Se\n0.998648 0.823466 0.186113 Se\n0.498648 0.676534 0.813887 Se\n0.998648 0.676534 0.686113 Se\n0.498648 0.823466 0.313887 Se\n0.001352 0.176534 0.813887 Se\n0.501352 0.323466 0.186113 Se\n0.073473 0.213121 0.346876 Se\n0.573473 0.286879 0.653124 Se\n0.926527 0.713121 0.153124 Se\n0.426527 0.786879 0.846876 Se\n0.926527 0.786879 0.653124 Se\n0.426527 0.713121 0.346876 Se\n0.073473 0.286879 0.846876 Se\n0.573473 0.213121 0.153124 Se\n0.066286 0.338510 0.196069 Se\n0.566286 0.161490 0.803931 Se\n0.933714 0.838510 0.303931 Se\n0.433714 0.661490 0.696069 Se\n0.933714 0.661490 0.803931 Se\n0.433714 0.838510 0.196069 Se\n0.066286 0.161490 0.696069 Se\n0.566286 0.338510 0.303931 Se\n0.227996 0.968368 0.296705 Sb\n0.727996 0.531632 0.703295 Sb\n0.772004 0.468368 0.203295 Sb\n0.272004 0.031632 0.796705 Sb\n0.772004 0.031632 0.703295 Sb\n0.272004 0.468368 0.296705 Sb\n0.227996 0.531632 0.796705 Sb\n0.727996 0.968368 0.203295 Sb\n0.243222 0.049757 0.083447 Sb\n0.743222 0.450243 0.916553 Sb\n0.756778 0.549757 0.416553 Sb\n0.256778 0.950243 0.583447 Sb\n0.756778 0.950243 0.916553 Sb\n0.256778 0.549757 0.083447 Sb\n0.243222 0.450243 0.583447 Sb\n0.743222 0.049757 0.416553 Sb\n0.262526 0.274492 0.031098 Sb\n0.762526 0.225508 0.968902 Sb\n0.737474 0.774492 0.468902 Sb\n0.237474 0.725508 0.531098 Sb\n0.737474 0.725508 0.968902 Sb\n0.237474 0.774492 0.031098 Sb\n0.262526 0.225508 0.531098 Sb\n0.762526 0.274492 0.468902 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.994646 0.122199 0.254299 Te\n0.494646 0.377801 0.745701 Te\n0.005354 0.622199 0.245701 Te\n0.505354 0.877801 0.754299 Te\n0.005354 0.877801 0.745701 Te\n0.505354 0.622199 0.254299 Te\n0.994646 0.377801 0.754299 Te\n0.494646 0.122199 0.245701 Te\n0.992696 0.226139 0.128339 Te\n0.492696 0.273861 0.871661 Te\n0.007304 0.726139 0.371661 Te\n0.507304 0.773861 0.628339 Te\n0.007304 0.773861 0.871661 Te\n0.507304 0.726139 0.128339 Te\n0.992696 0.273861 0.628339 Te\n0.492696 0.226139 0.371661 Te\n",
"nsites": 240,
"nelements": 4,
"elements": [
"F",
"Se",
"Sb",
"Te"
],
"chemical_system": "F-Sb-Se-Te",
"density": 3.931876666701004,
"density_atomic": 0.04939678027204472,
"volume": 4858.616263615545,
"volume_molar": 12.191362932632535,
"formula_full": "Sb32 Te16 Se32 F160",
"formula_reduced": "Sb2Te(SeF5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1138.16030747,
"energy_per_atom": -4.742334614458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1049.13630747,
"band_gap": 1.7622000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 61
},
{
"id": "mp-1076483",
"created_at": "2022-09-04T14:45:24.407154Z",
"structure_string": "La16 Sm16 Co28 Cu4 O80\n1.0\n-0.001217 0.003139 10.822396\n11.518625 0.001340 -0.001398\n-5.756637 15.609153 -5.405480\nLa Sm Co Cu O\n16 16 28 4 80\ndirect\n0.307942 0.066132 0.609786 La\n0.309761 0.567698 0.612835 La\n0.806545 0.066264 0.610277 La\n0.807232 0.567593 0.613105 La\n0.196262 0.432926 0.386719 La\n0.190346 0.436333 0.891237 La\n0.694244 0.433021 0.386758 La\n0.690797 0.931111 0.385691 La\n0.058077 0.294382 0.610972 La\n0.055718 0.796439 0.612508 La\n0.558841 0.296072 0.612566 La\n0.443741 0.202906 0.385779 La\n0.447383 0.204890 0.890513 La\n0.945663 0.204083 0.385856 La\n0.944258 0.204464 0.889847 La\n0.945114 0.705114 0.386604 La\n0.297551 0.069249 0.108079 Sm\n0.299057 0.570467 0.111992 Sm\n0.797032 0.067440 0.106468 Sm\n0.802342 0.569050 0.109222 Sm\n0.196230 0.930012 0.388149 Sm\n0.190319 0.930910 0.893064 Sm\n0.695560 0.434772 0.892624 Sm\n0.689674 0.928172 0.889780 Sm\n0.052733 0.289418 0.109592 Sm\n0.049320 0.791181 0.110863 Sm\n0.551621 0.289774 0.109223 Sm\n0.549918 0.791506 0.107944 Sm\n0.554582 0.792173 0.609467 Sm\n0.443847 0.708559 0.389914 Sm\n0.444497 0.711393 0.892587 Sm\n0.940452 0.713466 0.893138 Sm\n0.004821 0.998833 0.497757 Co\n0.005116 0.500043 0.499470 Co\n0.504724 0.998729 0.499261 Co\n0.505530 0.501178 0.002383 Co\n0.504722 0.500247 0.498483 Co\n0.255764 0.252370 0.002401 Co\n0.255376 0.248675 0.498511 Co\n0.254503 0.751729 0.002423 Co\n0.255513 0.749316 0.499257 Co\n0.756050 0.250876 0.002016 Co\n0.754571 0.249908 0.498981 Co\n0.753546 0.749157 0.498697 Co\n0.106329 0.090877 0.249341 Co\n0.109982 0.092633 0.753027 Co\n0.108594 0.594719 0.249500 Co\n0.109184 0.598130 0.753978 Co\n0.605372 0.091244 0.247863 Co\n0.608751 0.092250 0.751894 Co\n0.602001 0.592315 0.245472 Co\n0.607415 0.596102 0.750982 Co\n0.355136 0.407256 0.246634 Co\n0.361821 0.409222 0.753589 Co\n0.352494 0.903275 0.246706 Co\n0.359281 0.904298 0.750143 Co\n0.854139 0.403762 0.244741 Co\n0.855841 0.409470 0.750747 Co\n0.858054 0.906653 0.248608 Co\n0.853998 0.903412 0.750044 Co\n0.001207 0.999880 0.002736 Cu\n0.002761 0.501789 0.002418 Cu\n0.502019 0.000501 0.002299 Cu\n0.752301 0.750291 0.001959 Cu\n0.119657 0.114501 0.478981 O\n0.120054 0.120399 0.987386 O\n0.119455 0.618389 0.481857 O\n0.113448 0.622689 0.984857 O\n0.617813 0.117253 0.481286 O\n0.618973 0.117455 0.985578 O\n0.614778 0.620720 0.479386 O\n0.617388 0.618971 0.978526 O\n0.135433 0.384258 0.022991 O\n0.137384 0.381665 0.517785 O\n0.133090 0.881574 0.019138 O\n0.137467 0.880943 0.515806 O\n0.638996 0.382899 0.023028 O\n0.637525 0.383630 0.518067 O\n0.632799 0.878379 0.016167 O\n0.634191 0.878351 0.518397 O\n0.364424 0.107305 0.477880 O\n0.364848 0.110215 0.983666 O\n0.370907 0.616258 0.479950 O\n0.369975 0.616967 0.983626 O\n0.868553 0.112345 0.481058 O\n0.863937 0.107722 0.982237 O\n0.868803 0.614058 0.481520 O\n0.866854 0.613054 0.985056 O\n0.387734 0.391785 0.025087 O\n0.387407 0.386616 0.518144 O\n0.385576 0.889410 0.019662 O\n0.388937 0.882253 0.516472 O\n0.885120 0.391550 0.019568 O\n0.887298 0.387153 0.518012 O\n0.880705 0.884077 0.016117 O\n0.886005 0.884448 0.515635 O\n0.113216 0.123851 0.150307 O\n0.091100 0.109580 0.642361 O\n0.113820 0.626991 0.150207 O\n0.090433 0.614004 0.642950 O\n0.613909 0.123789 0.149345 O\n0.589507 0.111388 0.641757 O\n0.602701 0.617775 0.140712 O\n0.586786 0.612993 0.639719 O\n0.445897 0.387770 0.356871 O\n0.461319 0.388158 0.860964 O\n0.446456 0.886723 0.357888 O\n0.465166 0.876493 0.851305 O\n0.946007 0.389027 0.356328 O\n0.951951 0.378222 0.852293 O\n0.957392 0.889563 0.357827 O\n0.964482 0.878522 0.851518 O\n0.353026 0.276646 0.141895 O\n0.341060 0.281982 0.642160 O\n0.352380 0.776841 0.140614 O\n0.347605 0.780928 0.639560 O\n0.852825 0.275024 0.139197 O\n0.836317 0.281811 0.640254 O\n0.861107 0.775218 0.148278 O\n0.836501 0.779267 0.638807 O\n0.197082 0.220540 0.359012 O\n0.201916 0.222975 0.861373 O\n0.205711 0.720911 0.359299 O\n0.213215 0.723863 0.861480 O\n0.696147 0.218806 0.358922 O\n0.699283 0.223887 0.860911 O\n0.696170 0.718355 0.356484 O\n0.715137 0.724236 0.851422 O\n0.414234 0.066394 0.243805 O\n0.419011 0.070367 0.750714 O\n0.414528 0.575261 0.249704 O\n0.421058 0.575661 0.756194 O\n0.914086 0.069369 0.243005 O\n0.918944 0.067536 0.749790 O\n0.916365 0.567813 0.244270 O\n0.922307 0.576069 0.756941 O\n0.164350 0.425959 0.243799 O\n0.171478 0.432220 0.751140 O\n0.164981 0.924875 0.249727 O\n0.173829 0.930171 0.756855 O\n0.663756 0.426859 0.243659 O\n0.667905 0.432006 0.755715 O\n0.664924 0.923751 0.243902 O\n0.665513 0.926149 0.750355 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 6.66613644844912,
"density_atomic": 0.0739940573203274,
"volume": 1946.1022305698164,
"volume_molar": 8.138681642945423,
"formula_full": "La16 Sm16 Co28 Cu4 O80",
"formula_reduced": "La4Sm4Co7CuO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1138.3939997700002,
"energy_per_atom": -7.905513887291668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1037.56999977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 81.8601576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.982000Z",
"spacegroup": 1
},
{
"id": "mp-1229338",
"created_at": "2022-09-04T14:42:16.923932Z",
"structure_string": "Ba26 Ca4 Re18 Cl6 O90\n1.0\n0.000071 -0.000116 -7.888621\n-16.454496 9.499993 0.000283\n16.454359 9.499756 -0.000008\nBa Ca Re Cl O\n26 4 18 6 90\ndirect\n0.767350 0.088899 0.175646 Ba\n0.766453 0.751890 0.507482 Ba\n0.766770 0.419620 0.841060 Ba\n0.767393 0.420072 0.577754 Ba\n0.766516 0.088929 0.914780 Ba\n0.766704 0.754771 0.247032 Ba\n0.767325 0.491006 0.246577 Ba\n0.766463 0.159183 0.577735 Ba\n0.766725 0.825606 0.911905 Ba\n0.267554 0.911800 0.825238 Ba\n0.267273 0.577774 0.158964 Ba\n0.267503 0.246459 0.491019 Ba\n0.267453 0.577891 0.420184 Ba\n0.267533 0.246762 0.754865 Ba\n0.267254 0.914523 0.088909 Ba\n0.267345 0.175673 0.088784 Ba\n0.267572 0.841419 0.419895 Ba\n0.267239 0.507714 0.752148 Ba\n0.514846 0.332917 0.001351 Ba\n0.514761 0.001758 0.333772 Ba\n0.514823 0.665308 0.664908 Ba\n0.510236 0.999978 0.666655 Ba\n0.510314 0.666679 0.000023 Ba\n0.514569 0.333342 0.333360 Ba\n0.010372 -0.000011 0.666675 Ba\n0.010202 0.666656 0.000007 Ba\n0.024100 0.333331 0.333346 Ca\n0.023628 0.332632 0.998849 Ca\n0.023567 0.999541 0.334012 Ca\n0.023565 0.667812 0.667132 Ca\n0.200351 0.131550 0.262493 Re\n0.205918 0.793572 0.594233 Re\n0.205853 0.460465 0.927924 Re\n0.200350 0.464163 0.535025 Re\n0.205843 0.133934 0.873013 Re\n0.205578 0.800780 0.206168 Re\n0.200290 0.404223 0.202496 Re\n0.205794 0.072399 0.532628 Re\n0.205565 0.738694 0.865887 Re\n0.718026 0.869207 0.741504 Re\n0.717993 0.535868 0.075233 Re\n0.723016 0.204617 0.408122 Re\n0.722841 0.536820 0.461943 Re\n0.718210 0.205514 0.797359 Re\n0.717950 0.872686 0.130804 Re\n0.722861 0.258470 0.129878 Re\n0.717943 0.925186 0.461068 Re\n0.718080 0.591398 0.793969 Re\n0.051317 0.999779 0.000132 Cl\n0.051302 0.666540 0.332963 Cl\n0.051292 0.333699 0.666899 Cl\n0.549009 0.999988 0.000500 Cl\n0.548987 0.666165 0.332822 Cl\n0.549015 0.333835 0.666647 Cl\n0.062754 0.704748 0.551298 O\n0.062518 0.371552 0.884469 O\n0.060757 0.041867 0.217753 O\n0.060719 0.509233 0.624821 O\n0.062723 0.179916 0.961947 O\n0.062406 0.846302 0.295170 O\n0.062445 0.782180 0.820378 O\n0.060728 0.448928 0.157436 O\n0.062668 0.115328 0.486719 O\n0.060141 0.177240 0.218340 O\n0.066067 0.838017 0.549017 O\n0.066092 0.504973 0.882649 O\n0.060143 0.448321 0.292197 O\n0.065997 0.117618 0.622297 O\n0.066072 0.783968 0.955601 O\n0.060166 0.374476 0.489439 O\n0.066079 0.044353 0.828668 O\n0.066051 0.711075 0.161734 O\n0.571796 0.291527 0.449535 O\n0.572326 0.957832 0.784872 O\n0.571985 0.624492 0.118401 O\n0.571882 0.491331 0.375188 O\n0.572210 0.160378 0.708806 O\n0.571983 0.827229 0.042176 O\n0.571861 0.217199 0.175311 O\n0.572250 0.881750 0.506282 O\n0.571986 0.548297 0.839458 O\n0.569715 0.823895 0.782984 O\n0.569193 0.490951 0.117472 O\n0.572341 0.159113 0.449504 O\n0.569253 0.549233 0.706870 O\n0.572371 0.217223 0.042961 O\n0.569613 0.883662 0.374229 O\n0.572396 0.623674 0.507567 O\n0.569511 0.292482 0.842798 O\n0.569248 0.959809 0.175716 O\n0.241995 0.767415 0.676015 O\n0.240530 0.434195 0.009790 O\n0.241659 0.105142 0.343310 O\n0.241691 0.571542 0.561544 O\n0.242002 0.241968 0.899264 O\n0.240449 0.909008 0.232505 O\n0.240447 0.656818 0.757671 O\n0.241662 0.323361 0.095131 O\n0.241919 0.990597 0.424675 O\n0.240169 0.239706 0.343487 O\n0.254108 0.899873 0.674689 O\n0.254212 0.566667 0.008381 O\n0.240132 0.323208 0.229553 O\n0.254051 0.991954 0.558479 O\n0.254114 0.658269 0.891586 O\n0.240170 0.437123 0.426980 O\n0.254093 0.108161 0.766814 O\n0.254113 0.775079 0.100047 O\n0.776118 0.233291 0.330431 O\n0.755427 0.892561 0.658492 O\n0.755255 0.559225 0.992295 O\n0.776118 0.430427 0.433403 O\n0.755337 0.099335 0.774103 O\n0.755276 0.766371 0.107429 O\n0.776132 0.336283 0.236218 O\n0.755378 0.008120 0.567378 O\n0.755267 0.674412 0.900322 O\n0.778442 0.762961 0.665348 O\n0.777577 0.429695 0.999210 O\n0.774994 0.098669 0.329934 O\n0.777617 0.667487 0.763855 O\n0.775025 0.336848 0.102086 O\n0.778391 0.001295 0.430950 O\n0.775043 0.564580 0.568071 O\n0.778381 0.235734 0.903700 O\n0.777618 0.902830 0.236969 O\n0.377940 0.099060 0.197055 O\n0.382356 0.759732 0.528145 O\n0.381827 0.426626 0.861767 O\n0.377960 0.431347 0.567607 O\n0.382334 0.101773 0.906947 O\n0.381725 0.768511 0.240066 O\n0.377927 0.469637 0.235346 O\n0.382235 0.138472 0.564855 O\n0.381761 0.804881 0.898177 O\n0.887255 0.240815 0.480854 O\n0.887545 0.906907 0.811344 O\n0.887730 0.573525 0.144735 O\n0.887245 0.573358 0.425882 O\n0.887363 0.237796 0.759774 O\n0.887767 0.904542 0.093143 O\n0.887238 0.185869 0.093296 O\n0.887486 0.855294 0.428877 O\n0.887759 0.521981 0.762175 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Re",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-O-Re",
"density": 5.8815313734315176,
"density_atomic": 0.05838896281238231,
"volume": 2466.2195227325137,
"volume_molar": 10.313834104830011,
"formula_full": "Ba26 Ca4 Re18 Cl6 O90",
"formula_reduced": "Ba13Ca2Re9(ClO15)3",
"formula_anonymous": "A2B3C9D13E45",
"energy": -1138.8846972,
"energy_per_atom": -7.908921508333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1073.3706972,
"band_gap": 2.4118000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.481000Z",
"spacegroup": 143
},
{
"id": "mp-1198549",
"created_at": "2022-09-04T14:40:37.059374Z",
"structure_string": "Mn32 Bi32 O90\n1.0\n-8.065149 8.065149 8.065149\n8.065149 -8.065149 8.065149\n8.065149 8.065149 -8.065149\nMn Bi O\n32 32 90\ndirect\n0.999195 0.500000 0.000000 Mn\n0.500000 0.000000 0.999195 Mn\n0.000000 0.999195 0.500000 Mn\n0.500805 0.500805 0.500805 Mn\n0.500000 0.000000 0.499195 Mn\n0.499195 0.500000 0.000000 Mn\n0.000000 0.499195 0.500000 Mn\n0.000805 0.000805 0.000805 Mn\n0.749356 0.250000 0.999356 Mn\n0.750644 0.750000 0.500644 Mn\n0.499356 0.750000 0.249356 Mn\n0.000644 0.250000 0.250644 Mn\n0.250000 0.999356 0.749356 Mn\n0.750000 0.500644 0.750644 Mn\n0.750000 0.249356 0.499356 Mn\n0.250000 0.250644 0.000644 Mn\n0.999356 0.749356 0.250000 Mn\n0.500644 0.750644 0.750000 Mn\n0.249356 0.499356 0.750000 Mn\n0.250644 0.000644 0.250000 Mn\n0.499855 0.250000 0.749855 Mn\n0.000145 0.750000 0.750145 Mn\n0.249855 0.750000 0.999855 Mn\n0.250145 0.250000 0.500145 Mn\n0.250000 0.749855 0.499855 Mn\n0.750000 0.750145 0.000145 Mn\n0.750000 0.999855 0.249855 Mn\n0.250000 0.500145 0.250145 Mn\n0.749855 0.499855 0.250000 Mn\n0.750145 0.000145 0.750000 Mn\n0.999855 0.249855 0.750000 Mn\n0.500145 0.250145 0.250000 Mn\n0.223602 0.500000 0.000000 Bi\n0.500000 0.000000 0.223602 Bi\n0.000000 0.223602 0.500000 Bi\n0.276398 0.276398 0.276398 Bi\n0.500000 0.000000 0.723602 Bi\n0.723602 0.500000 0.000000 Bi\n0.000000 0.723602 0.500000 Bi\n0.776398 0.776398 0.776398 Bi\n0.000335 0.987619 0.253020 Bi\n0.265402 0.512381 0.512716 Bi\n0.234598 0.747314 0.246980 Bi\n0.499665 0.752686 0.987284 Bi\n0.753020 0.487619 0.500335 Bi\n0.012716 0.012381 0.765402 Bi\n0.746980 0.247314 0.734598 Bi\n0.487284 0.252686 0.999665 Bi\n0.987619 0.253020 0.000335 Bi\n0.512381 0.512716 0.265402 Bi\n0.747314 0.246980 0.234598 Bi\n0.752686 0.987284 0.499665 Bi\n0.487619 0.500335 0.753020 Bi\n0.012381 0.765402 0.012716 Bi\n0.247314 0.734598 0.746980 Bi\n0.252686 0.999665 0.487284 Bi\n0.253020 0.000335 0.987619 Bi\n0.512716 0.265402 0.512381 Bi\n0.246980 0.234598 0.747314 Bi\n0.987284 0.499665 0.752686 Bi\n0.500335 0.753020 0.487619 Bi\n0.765402 0.012716 0.012381 Bi\n0.734598 0.746980 0.247314 Bi\n0.999665 0.487284 0.252686 Bi\n0.126973 0.250000 0.376973 O\n0.373027 0.750000 0.123027 O\n0.876973 0.750000 0.626973 O\n0.623027 0.250000 0.873027 O\n0.250000 0.376973 0.126973 O\n0.750000 0.123027 0.373027 O\n0.750000 0.626973 0.876973 O\n0.250000 0.873027 0.623027 O\n0.376973 0.126973 0.250000 O\n0.123027 0.373027 0.750000 O\n0.626973 0.876973 0.750000 O\n0.873027 0.623027 0.250000 O\n0.375000 0.250000 0.625000 O\n0.125000 0.750000 0.875000 O\n0.250000 0.625000 0.375000 O\n0.750000 0.875000 0.125000 O\n0.625000 0.375000 0.250000 O\n0.875000 0.125000 0.750000 O\n0.335269 0.706872 0.636518 O\n0.929646 0.793128 0.128397 O\n0.570354 0.698751 0.863482 O\n0.164731 0.801249 0.371603 O\n0.136518 0.206872 0.835269 O\n0.628397 0.293128 0.429646 O\n0.363482 0.198751 0.070354 O\n0.871603 0.301249 0.664731 O\n0.706872 0.636518 0.335269 O\n0.793128 0.128397 0.929646 O\n0.698751 0.863482 0.570354 O\n0.801249 0.371603 0.164731 O\n0.206872 0.835269 0.136518 O\n0.293128 0.429646 0.628397 O\n0.198751 0.070354 0.363482 O\n0.301249 0.664731 0.871603 O\n0.636518 0.335269 0.706872 O\n0.128397 0.929646 0.793128 O\n0.863482 0.570354 0.698751 O\n0.371603 0.164731 0.801249 O\n0.835269 0.136518 0.206872 O\n0.429646 0.628397 0.293128 O\n0.070354 0.363482 0.198751 O\n0.664731 0.871603 0.301249 O\n0.632180 0.458218 0.093636 O\n0.635418 0.041782 0.673962 O\n0.864582 0.538544 0.406364 O\n0.867820 0.961456 0.826038 O\n0.593636 0.958218 0.132180 O\n0.173962 0.541782 0.135418 O\n0.906364 0.038544 0.364582 O\n0.326038 0.461456 0.367820 O\n0.458218 0.093636 0.632180 O\n0.041782 0.673962 0.635418 O\n0.538544 0.406364 0.864582 O\n0.961456 0.826038 0.867820 O\n0.958218 0.132180 0.593636 O\n0.541782 0.135418 0.173962 O\n0.038544 0.364582 0.906364 O\n0.461456 0.367820 0.326038 O\n0.093636 0.632180 0.458218 O\n0.673962 0.635418 0.041782 O\n0.406364 0.864582 0.538544 O\n0.826038 0.867820 0.961456 O\n0.132180 0.593636 0.958218 O\n0.135418 0.173962 0.541782 O\n0.364582 0.906364 0.038544 O\n0.367820 0.326038 0.461456 O\n0.601396 0.617469 0.464010 O\n0.846541 0.882531 0.483926 O\n0.653459 0.137386 0.035990 O\n0.898604 0.362614 0.016074 O\n0.964010 0.117469 0.101396 O\n0.983926 0.382531 0.346541 O\n0.535990 0.637386 0.153459 O\n0.516074 0.862614 0.398604 O\n0.617469 0.464010 0.601396 O\n0.882531 0.483926 0.846541 O\n0.137386 0.035990 0.653459 O\n0.362614 0.016074 0.898604 O\n0.117469 0.101396 0.964010 O\n0.382531 0.346541 0.983926 O\n0.637386 0.153459 0.535990 O\n0.862614 0.398604 0.516074 O\n0.464010 0.601396 0.617469 O\n0.483926 0.846541 0.882531 O\n0.035990 0.653459 0.137386 O\n0.016074 0.898604 0.362614 O\n0.101396 0.964010 0.117469 O\n0.346541 0.983926 0.382531 O\n0.153459 0.535990 0.637386 O\n0.398604 0.516074 0.862614 O\n",
"nsites": 154,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 7.822460278961189,
"density_atomic": 0.07338774511403638,
"volume": 2098.442999722926,
"volume_molar": 8.205921507252013,
"formula_full": "Mn32 Bi32 O90",
"formula_reduced": "Mn16Bi16O45",
"formula_anonymous": "A16B16C45",
"energy": -1138.95699532,
"energy_per_atom": -7.3958246449350655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.75099532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 140.3159527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.681000Z",
"spacegroup": 220
},
{
"id": "mp-1247599",
"created_at": "2022-09-04T14:45:39.813826Z",
"structure_string": "Sr12 Ca20 Mn32 O84\n1.0\n11.122921 -0.038086 -0.115575\n-0.049592 15.645928 -0.026791\n-0.112996 -0.017500 11.048949\nSr Ca Mn O\n12 20 32 84\ndirect\n0.998260 0.114202 0.501006 Sr\n0.998000 0.114777 0.000929 Sr\n0.002628 0.623260 0.505554 Sr\n0.508314 0.385993 0.989503 Sr\n0.503262 0.381244 0.509566 Sr\n0.512856 0.865006 0.992123 Sr\n0.235202 0.384918 0.245196 Sr\n0.241545 0.394042 0.763919 Sr\n0.237484 0.880758 0.260702 Sr\n0.232358 0.116367 0.246274 Sr\n0.228410 0.113300 0.750378 Sr\n0.238477 0.623377 0.262684 Sr\n0.012174 0.619123 0.988026 Ca\n0.543861 0.126234 0.480123 Ca\n0.544070 0.129299 0.987085 Ca\n0.529046 0.630755 0.511759 Ca\n0.533929 0.622677 0.974166 Ca\n0.491434 0.866222 0.512319 Ca\n0.963404 0.386686 0.000849 Ca\n0.960166 0.387196 0.498926 Ca\n0.960727 0.881280 0.998772 Ca\n0.968633 0.871757 0.510636 Ca\n0.215409 0.870690 0.733389 Ca\n0.771724 0.381745 0.256519 Ca\n0.749073 0.390197 0.753956 Ca\n0.773018 0.873014 0.258387 Ca\n0.743317 0.865457 0.752768 Ca\n0.272340 0.626478 0.739004 Ca\n0.779006 0.117911 0.250583 Ca\n0.778306 0.119555 0.751784 Ca\n0.775579 0.620167 0.248443 Ca\n0.768619 0.622983 0.755290 Ca\n0.995132 0.994605 0.253905 Mn\n0.990828 0.991371 0.752244 Mn\n0.999807 0.500915 0.246997 Mn\n0.997953 0.500840 0.752227 Mn\n0.513201 0.986535 0.235074 Mn\n0.508793 0.990114 0.732605 Mn\n0.509241 0.491199 0.240991 Mn\n0.500376 0.504193 0.747066 Mn\n0.243675 0.994062 0.012865 Mn\n0.242319 0.997607 0.515761 Mn\n0.252549 0.511464 0.004408 Mn\n0.237243 0.495790 0.511367 Mn\n0.745402 0.001194 0.996374 Mn\n0.743592 0.997299 0.496601 Mn\n0.752167 0.504238 0.999630 Mn\n0.744004 0.503849 0.501800 Mn\n0.266520 0.240047 0.962717 Mn\n0.266813 0.244135 0.464355 Mn\n0.258098 0.751355 0.968821 Mn\n0.248721 0.750406 0.502244 Mn\n0.755029 0.249856 0.004018 Mn\n0.753920 0.249064 0.505549 Mn\n0.756147 0.746787 -0.000058 Mn\n0.749518 0.747332 0.504829 Mn\n0.989732 0.252380 0.259941 Mn\n0.988586 0.256669 0.761971 Mn\n0.992671 0.749970 0.261696 Mn\n0.995798 0.749098 0.749437 Mn\n0.523837 0.255500 0.257513 Mn\n0.523085 0.252554 0.754978 Mn\n0.523195 0.752928 0.267324 Mn\n0.503845 0.747689 0.747759 Mn\n0.098614 0.770532 0.607829 O\n0.589107 0.254576 0.100822 O\n0.588898 0.246665 0.598597 O\n0.598323 0.749804 0.113386 O\n0.601398 0.761243 0.603543 O\n0.406114 0.202708 0.354438 O\n0.405766 0.207412 0.861928 O\n0.403945 0.713757 0.370352 O\n0.409097 0.730648 0.897526 O\n0.897426 0.243786 0.412022 O\n0.898759 0.242515 0.913459 O\n0.884196 0.737218 0.399829 O\n0.899086 0.734655 0.901802 O\n0.149644 0.248231 0.323500 O\n0.150713 0.250184 0.831167 O\n0.146357 0.747854 0.348578 O\n0.145057 0.737721 0.842696 O\n0.656507 0.219993 0.352201 O\n0.657414 0.221897 0.856298 O\n0.652894 0.715264 0.359058 O\n0.650406 0.729871 0.856127 O\n0.354843 0.763172 0.647670 O\n0.854623 0.271312 0.147544 O\n0.854855 0.277365 0.648506 O\n0.866744 0.771533 0.138483 O\n0.852070 0.769424 0.644706 O\n0.364788 0.513262 0.155073 O\n0.363266 0.495597 0.632744 O\n0.362715 0.004483 0.154789 O\n0.351814 0.993229 0.663567 O\n0.860585 0.484829 0.138183 O\n0.859231 0.482574 0.638696 O\n0.855290 0.982253 0.138069 O\n0.846420 0.977202 0.639081 O\n0.144060 0.007244 0.369989 O\n0.147188 0.996099 0.867736 O\n0.139224 0.504646 0.362370 O\n0.145500 0.524010 0.859157 O\n0.631937 0.025567 0.346724 O\n0.624178 0.029818 0.847729 O\n0.613128 0.523942 0.370184 O\n0.641642 0.516527 0.859101 O\n0.390608 0.515921 0.892313 O\n0.879194 0.009959 0.384562 O\n0.880172 0.010773 0.886394 O\n0.874722 0.512190 0.382111 O\n0.889221 0.513886 0.893169 O\n0.111897 0.484185 0.104139 O\n0.098679 0.476753 0.616502 O\n0.101565 0.979294 0.121489 O\n0.097468 0.978837 0.619994 O\n0.615550 0.499351 0.108508 O\n0.612616 0.492017 0.617090 O\n0.600179 0.999327 0.089104 O\n0.589830 0.996146 0.581347 O\n0.993269 0.376706 0.277559 O\n0.001666 0.379750 0.791071 O\n0.993182 0.872603 0.288226 O\n0.996000 0.869513 0.789003 O\n0.471450 0.374698 0.278260 O\n0.494106 0.374078 0.760139 O\n0.481496 0.873994 0.290623 O\n0.519599 0.871873 0.772390 O\n0.493230 0.626864 0.721919 O\n0.994911 0.127699 0.228739 O\n0.994768 0.131090 0.730081 O\n0.999498 0.627903 0.218902 O\n0.983706 0.624355 0.726790 O\n0.239099 0.125906 0.016591 O\n0.243229 0.126291 0.527340 O\n0.227156 0.649207 0.043599 O\n0.237540 0.623426 0.521586 O\n0.754409 0.126068 0.036935 O\n0.754918 0.122788 0.536921 O\n0.752395 0.625990 0.033710 O\n0.748686 0.626363 0.542297 O\n0.273602 0.368917 0.489657 O\n0.282360 0.353795 0.006940 O\n0.281988 0.879180 0.481562 O\n0.278910 0.869594 0.005613 O\n0.739010 0.376236 0.468977 O\n0.745531 0.376353 0.970337 O\n0.737837 0.872648 0.465096 O\n0.744211 0.873730 0.969144 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.279576672186952,
"density_atomic": 0.07697906991648168,
"volume": 1922.6005219415144,
"volume_molar": 7.823088492149507,
"formula_full": "Sr12 Ca20 Mn32 O84",
"formula_reduced": "Sr3Ca5Mn8O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1139.2676937800002,
"energy_per_atom": -7.697754687702703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.18369378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.552000Z",
"spacegroup": 1
},
{
"id": "mp-850007",
"created_at": "2022-09-04T14:43:52.988048Z",
"structure_string": "Li7 V16 P24 O96\n1.0\n8.452875 0.000000 0.000000\n0.003523 8.696579 0.000000\n0.401960 0.003379 23.653473\nLi V P O\n7 16 24 96\ndirect\n0.194187 0.717126 0.911488 Li\n0.304313 0.217243 0.338687 Li\n0.305543 0.217240 0.838810 Li\n0.693213 0.782068 0.161429 Li\n0.694092 0.782671 0.661160 Li\n0.806257 0.282701 0.088941 Li\n0.804098 0.281836 0.588173 Li\n0.245167 0.968812 0.192969 V\n0.254553 0.469497 0.058074 V\n0.248760 0.540320 0.309267 V\n0.250136 0.027710 0.443084 V\n0.245250 0.969044 0.692459 V\n0.252526 0.469365 0.557093 V\n0.248798 0.536615 0.806643 V\n0.250774 0.036748 0.943844 V\n0.749175 0.963418 0.056650 V\n0.750869 0.463188 0.193722 V\n0.747789 0.531081 0.441499 V\n0.756513 0.032081 0.307267 V\n0.750107 0.963028 0.556491 V\n0.750618 0.463206 0.693594 V\n0.745359 0.531057 0.942661 V\n0.754549 0.030786 0.807649 V\n0.035821 0.251392 0.253933 P\n0.033641 0.250000 0.753765 P\n0.108718 0.117015 0.074506 P\n0.113136 0.387825 0.428928 P\n0.107909 0.117716 0.574104 P\n0.113261 0.388863 0.929313 P\n0.390378 0.615995 0.177125 P\n0.388476 0.886081 0.320840 P\n0.391654 0.617223 0.675625 P\n0.387177 0.888794 0.820926 P\n0.468586 0.748753 0.495987 P\n0.466431 0.750089 0.996268 P\n0.533660 0.250129 0.003924 P\n0.532271 0.250995 0.503271 P\n0.612972 0.111611 0.179205 P\n0.607926 0.382701 0.324451 P\n0.613189 0.111168 0.679017 P\n0.608335 0.383005 0.824257 P\n0.886889 0.611171 0.071057 P\n0.893696 0.882282 0.426008 P\n0.886352 0.610622 0.570854 P\n0.891913 0.882958 0.925831 P\n0.966951 0.749710 0.246405 P\n0.966224 0.749824 0.746151 P\n0.065535 0.827337 0.198975 O\n0.062365 0.603928 0.055145 O\n0.065661 0.826825 0.698798 O\n0.071988 0.923466 0.415530 O\n0.061396 0.635482 0.281377 O\n0.062324 0.602934 0.555217 O\n0.069879 0.912978 0.914156 O\n0.061145 0.633380 0.780674 O\n0.110081 0.135648 0.211667 O\n0.109813 0.136519 0.711379 O\n0.127163 0.293236 0.080619 O\n0.146206 0.070744 0.011816 O\n0.165171 0.222743 0.409266 O\n0.126125 0.293279 0.580747 O\n0.145357 0.071781 0.511121 O\n0.149453 0.500633 0.379976 O\n0.163272 0.227064 0.907704 O\n0.151075 0.509349 0.881413 O\n0.174859 0.332585 0.283543 O\n0.172317 0.332191 0.784283 O\n0.215488 0.024039 0.112852 O\n0.214248 0.023847 0.612495 O\n0.219551 0.429995 0.478864 O\n0.220430 0.432353 0.978514 O\n0.278577 0.932523 0.272667 O\n0.285595 0.524628 0.137089 O\n0.279558 0.931681 0.771382 O\n0.286130 0.523935 0.636104 O\n0.333294 0.844624 0.467015 O\n0.327666 0.832464 0.965570 O\n0.348866 0.006622 0.369622 O\n0.351210 0.568828 0.238793 O\n0.371367 0.792722 0.170327 O\n0.348764 0.723120 0.340764 O\n0.349257 0.009178 0.868409 O\n0.353080 0.570083 0.737698 O\n0.372508 0.793335 0.669038 O\n0.337074 0.726633 0.842201 O\n0.390745 0.636744 0.038373 O\n0.387058 0.638865 0.537200 O\n0.437496 0.103168 0.194992 O\n0.430219 0.135939 0.468625 O\n0.431152 0.411575 0.336700 O\n0.434430 0.326953 0.051051 O\n0.437279 0.103535 0.694610 O\n0.438781 0.133797 0.969265 O\n0.430108 0.412807 0.835581 O\n0.434001 0.327684 0.550679 O\n0.565237 0.673527 0.448366 O\n0.568916 0.586766 0.165284 O\n0.561468 0.866980 0.030577 O\n0.563931 0.901914 0.305221 O\n0.565721 0.673170 0.948825 O\n0.569471 0.587077 0.664086 O\n0.565343 0.861487 0.531232 O\n0.562855 0.896150 0.805007 O\n0.607890 0.362446 0.461051 O\n0.609993 0.363737 0.961513 O\n0.662391 0.273695 0.157619 O\n0.629799 0.207156 0.331356 O\n0.646521 0.429710 0.262471 O\n0.650832 0.990936 0.131510 O\n0.663004 0.272900 0.657417 O\n0.627812 0.206819 0.830571 O\n0.645982 0.429468 0.761643 O\n0.651499 0.991025 0.631091 O\n0.672620 0.167820 0.034348 O\n0.669314 0.164999 0.533309 O\n0.715580 0.476873 0.363414 O\n0.721848 0.069605 0.228277 O\n0.714757 0.476019 0.862670 O\n0.720754 0.067580 0.728157 O\n0.778995 0.568263 0.021680 O\n0.780014 0.567678 0.520955 O\n0.789197 0.976798 0.387577 O\n0.785012 0.975805 0.887059 O\n0.828111 0.667495 0.215903 O\n0.827494 0.667503 0.715524 O\n0.848715 0.490971 0.118641 O\n0.836591 0.773296 0.092393 O\n0.847639 0.489924 0.618254 O\n0.855620 0.927129 0.488740 O\n0.875154 0.707956 0.419063 O\n0.837414 0.772321 0.592483 O\n0.854177 0.929508 0.988105 O\n0.872548 0.706671 0.919335 O\n0.889563 0.864915 0.288114 O\n0.890281 0.863162 0.788378 O\n0.938936 0.366040 0.219070 O\n0.930339 0.086879 0.085701 O\n0.937218 0.394485 0.445189 O\n0.938709 0.366426 0.719201 O\n0.929819 0.087577 0.585427 O\n0.935715 0.173555 0.301123 O\n0.937322 0.396302 0.944868 O\n0.934465 0.172566 0.800925 O\n",
"nsites": 143,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.001515920351889,
"density_atomic": 0.08224097071381997,
"volume": 1738.7927058595617,
"volume_molar": 7.3225555434598295,
"formula_full": "Li7 V16 P24 O96",
"formula_reduced": "Li7V16(PO4)24",
"formula_anonymous": "A7B16C24D96",
"energy": -1139.46891598,
"energy_per_atom": -7.968314097762238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1046.31691598,
"band_gap": 0.8331999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.007372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.466000Z",
"spacegroup": 1
},
{
"id": "mp-1196889",
"created_at": "2022-09-04T14:40:43.671982Z",
"structure_string": "Mg12 B44 O96\n1.0\n9.226541 0.000000 0.000000\n0.000000 10.743723 0.000000\n0.000000 0.000000 16.556324\nMg B O\n12 44 96\ndirect\n0.562285 0.750000 0.000000 Mg\n0.937715 0.250000 0.500000 Mg\n0.437715 0.250000 0.000000 Mg\n0.062285 0.750000 0.500000 Mg\n0.940503 0.913274 0.167706 Mg\n0.559497 0.413274 0.332294 Mg\n0.559497 0.086726 0.667706 Mg\n0.940503 0.586726 0.832294 Mg\n0.059497 0.086726 0.832294 Mg\n0.440503 0.586726 0.667706 Mg\n0.440503 0.913274 0.332294 Mg\n0.059497 0.413274 0.167706 Mg\n0.860195 0.750000 0.000000 B\n0.639805 0.250000 0.500000 B\n0.139805 0.250000 0.000000 B\n0.360195 0.750000 0.500000 B\n0.813876 0.569356 0.086951 B\n0.686124 0.069356 0.413049 B\n0.686124 0.430644 0.586951 B\n0.813876 0.930644 0.913049 B\n0.186124 0.430644 0.913049 B\n0.313876 0.930644 0.586951 B\n0.313876 0.569356 0.413049 B\n0.186124 0.069356 0.086951 B\n0.042707 0.698794 0.104159 B\n0.457293 0.198794 0.395841 B\n0.457293 0.301206 0.604159 B\n0.042707 0.801206 0.895841 B\n0.957293 0.301206 0.895841 B\n0.542707 0.801206 0.604159 B\n0.542707 0.698794 0.395841 B\n0.957293 0.198794 0.104159 B\n0.298989 0.621894 0.102203 B\n0.201011 0.121894 0.397797 B\n0.201011 0.378106 0.602203 B\n0.298989 0.878106 0.897797 B\n0.701011 0.378106 0.897797 B\n0.798989 0.878106 0.602203 B\n0.798989 0.621894 0.397797 B\n0.701011 0.121894 0.102203 B\n0.221985 0.761830 0.210840 B\n0.278015 0.261830 0.289160 B\n0.278015 0.238170 0.710840 B\n0.221985 0.738170 0.789160 B\n0.778015 0.238170 0.789160 B\n0.721985 0.738170 0.710840 B\n0.721985 0.761830 0.289160 B\n0.778015 0.261830 0.210840 B\n0.643341 0.908147 0.176413 B\n0.856659 0.408147 0.323587 B\n0.856659 0.091853 0.676413 B\n0.643341 0.591853 0.823587 B\n0.356659 0.091853 0.823587 B\n0.143341 0.591853 0.676413 B\n0.143341 0.908147 0.323587 B\n0.356659 0.408147 0.176413 B\n0.950357 0.792167 0.067201 O\n0.549643 0.292167 0.432799 O\n0.549643 0.207833 0.567201 O\n0.950357 0.707833 0.932799 O\n0.049643 0.207833 0.932799 O\n0.450357 0.707833 0.567201 O\n0.450357 0.792167 0.432799 O\n0.049643 0.292167 0.067201 O\n0.759790 0.650934 0.030329 O\n0.740210 0.150934 0.469671 O\n0.740210 0.349066 0.530329 O\n0.759790 0.849066 0.969671 O\n0.240210 0.349066 0.969671 O\n0.259790 0.849066 0.530329 O\n0.259790 0.650934 0.469671 O\n0.240210 0.150934 0.030329 O\n0.736858 0.479343 0.124895 O\n0.763142 0.979343 0.375105 O\n0.763142 0.520657 0.624895 O\n0.736858 0.020657 0.875105 O\n0.263142 0.520657 0.875105 O\n0.236858 0.020657 0.624895 O\n0.236858 0.479343 0.375105 O\n0.263142 0.979343 0.124895 O\n0.958657 0.575643 0.114411 O\n0.541343 0.075643 0.385589 O\n0.541343 0.424357 0.614411 O\n0.958657 0.924357 0.885589 O\n0.041343 0.424357 0.885589 O\n0.458657 0.924357 0.614411 O\n0.458657 0.575643 0.385589 O\n0.041343 0.075643 0.114411 O\n0.080611 0.754657 0.182717 O\n0.419389 0.254657 0.317283 O\n0.419389 0.245343 0.682717 O\n0.080611 0.745343 0.817283 O\n0.919389 0.245343 0.817283 O\n0.580611 0.745343 0.682717 O\n0.580611 0.754657 0.317283 O\n0.919389 0.254657 0.182717 O\n0.168195 0.659941 0.057068 O\n0.331805 0.159941 0.442932 O\n0.331805 0.340059 0.557068 O\n0.168195 0.840059 0.942932 O\n0.831805 0.340059 0.942932 O\n0.668195 0.840059 0.557068 O\n0.668195 0.659941 0.442932 O\n0.831805 0.159941 0.057068 O\n0.418190 0.627017 0.046134 O\n0.081810 0.127017 0.453866 O\n0.081810 0.372983 0.546134 O\n0.418190 0.872983 0.953866 O\n0.581810 0.372983 0.953866 O\n0.918190 0.872983 0.546134 O\n0.918190 0.627017 0.453866 O\n0.581810 0.127017 0.046134 O\n0.261062 0.495220 0.132359 O\n0.238938 0.995220 0.367641 O\n0.238938 0.504780 0.632359 O\n0.261062 0.004780 0.867641 O\n0.738938 0.504780 0.867641 O\n0.761062 0.004780 0.632359 O\n0.761062 0.495220 0.367641 O\n0.738938 0.995220 0.132359 O\n0.330671 0.698074 0.173700 O\n0.169329 0.198074 0.326300 O\n0.169329 0.301926 0.673700 O\n0.330671 0.801926 0.826300 O\n0.669329 0.301926 0.826300 O\n0.830671 0.801926 0.673700 O\n0.830671 0.698074 0.326300 O\n0.669329 0.198074 0.173700 O\n0.251751 0.829668 0.279762 O\n0.248249 0.329668 0.220238 O\n0.248249 0.170332 0.779762 O\n0.251751 0.670332 0.720238 O\n0.748249 0.170332 0.720238 O\n0.751751 0.670332 0.779762 O\n0.751751 0.829668 0.220238 O\n0.748249 0.329668 0.279762 O\n0.033710 0.962982 0.275288 O\n0.466290 0.462982 0.224712 O\n0.466290 0.037018 0.775288 O\n0.033710 0.537018 0.724712 O\n0.966290 0.037018 0.724712 O\n0.533710 0.537018 0.775288 O\n0.533710 0.962982 0.224712 O\n0.966290 0.462982 0.275288 O\n0.066950 0.843820 0.386993 O\n0.433050 0.343820 0.113007 O\n0.433050 0.156180 0.886993 O\n0.066950 0.656180 0.613007 O\n0.933050 0.156180 0.613007 O\n0.566950 0.656180 0.886993 O\n0.566950 0.843820 0.113007 O\n0.933050 0.343820 0.386993 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.33044793864294,
"density_atomic": 0.09261598556878796,
"volume": 1641.185364130323,
"volume_molar": 6.502269260555697,
"formula_full": "Mg12 B44 O96",
"formula_reduced": "Mg3B11O24",
"formula_anonymous": "A3B11C24",
"energy": -1139.63901438,
"energy_per_atom": -7.4976250946052625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1073.68701438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2765757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.406000Z",
"spacegroup": 60
},
{
"id": "mp-1076505",
"created_at": "2022-09-04T14:42:22.511426Z",
"structure_string": "Sr24 Ca8 Ti8 Mn24 O80\n1.0\n0.009756 -0.017523 11.157483\n11.327867 0.010822 0.009952\n-5.654043 15.848297 -5.607811\nSr Ca Ti Mn O\n24 8 8 24 80\ndirect\n0.307405 0.059555 0.609417 Sr\n0.307571 0.559907 0.609073 Sr\n0.809176 0.061399 0.609280 Sr\n0.809898 0.560007 0.610304 Sr\n0.197845 0.438662 0.390499 Sr\n0.193540 0.436708 0.888988 Sr\n0.194528 0.938921 0.388214 Sr\n0.699111 0.439929 0.389636 Sr\n0.697294 0.439908 0.889814 Sr\n0.701906 0.938675 0.389965 Sr\n0.695269 0.936860 0.888210 Sr\n0.058931 0.295300 0.111663 Sr\n0.058350 0.299411 0.609092 Sr\n0.058693 0.797855 0.609900 Sr\n0.557761 0.300540 0.608717 Sr\n0.557595 0.801026 0.113178 Sr\n0.559973 0.797612 0.609832 Sr\n0.447607 0.201268 0.387743 Sr\n0.441062 0.200543 0.888542 Sr\n0.447496 0.698124 0.387708 Sr\n0.445166 0.699499 0.888956 Sr\n0.947449 0.199428 0.388572 Sr\n0.949187 0.203679 0.889990 Sr\n0.947857 0.699775 0.388460 Sr\n0.301974 0.068416 0.109237 Ca\n0.302848 0.563171 0.109538 Ca\n0.804228 0.065330 0.107873 Ca\n0.803507 0.565957 0.110222 Ca\n0.196029 0.936643 0.892482 Ca\n0.053621 0.798096 0.109575 Ca\n0.550507 0.292577 0.110407 Ca\n0.944934 0.702185 0.891663 Ca\n0.003371 0.998140 0.998099 Ti\n0.005640 0.504290 0.006523 Ti\n0.500228 0.000243 0.001507 Ti\n0.504630 0.999132 0.499060 Ti\n0.503322 0.503477 0.005675 Ti\n0.249243 0.751553 0.002667 Ti\n0.749366 0.251158 0.001463 Ti\n0.757149 0.751008 0.002775 Ti\n0.005019 0.998489 0.499371 Mn\n0.004724 0.500496 0.500021 Mn\n0.505230 0.501621 0.500382 Mn\n0.254989 0.251141 0.001853 Mn\n0.253764 0.248887 0.499276 Mn\n0.254346 0.749795 0.499121 Mn\n0.754010 0.250161 0.499065 Mn\n0.755962 0.748937 0.499715 Mn\n0.104433 0.090343 0.243567 Mn\n0.110637 0.092344 0.750591 Mn\n0.110371 0.595866 0.248255 Mn\n0.112566 0.601954 0.753396 Mn\n0.606549 0.097329 0.245746 Mn\n0.612369 0.097168 0.749940 Mn\n0.610136 0.589959 0.247251 Mn\n0.617251 0.597495 0.751505 Mn\n0.360594 0.402940 0.248549 Mn\n0.363045 0.405102 0.752849 Mn\n0.358381 0.904292 0.246930 Mn\n0.361351 0.904023 0.752622 Mn\n0.854570 0.400504 0.244936 Mn\n0.862535 0.408777 0.754498 Mn\n0.864025 0.906554 0.247169 Mn\n0.864750 0.901962 0.750516 Mn\n0.126379 0.122979 0.493992 O\n0.123218 0.108346 0.990877 O\n0.127683 0.625430 0.492390 O\n0.122124 0.625476 0.987151 O\n0.624747 0.121316 0.492690 O\n0.627224 0.124326 0.993359 O\n0.623747 0.621294 0.492433 O\n0.630292 0.623439 0.992027 O\n0.131613 0.391385 0.011853 O\n0.131927 0.374850 0.504746 O\n0.139530 0.878721 0.016488 O\n0.132035 0.880131 0.507583 O\n0.638673 0.379243 0.013898 O\n0.631028 0.375529 0.504795 O\n0.641232 0.880423 0.012874 O\n0.632140 0.878912 0.507217 O\n0.375923 0.118125 0.491657 O\n0.380175 0.112193 0.991738 O\n0.376180 0.620646 0.493232 O\n0.376849 0.617992 0.991304 O\n0.875707 0.121462 0.494569 O\n0.876491 0.115936 0.992243 O\n0.873343 0.622069 0.491582 O\n0.879139 0.623167 0.990178 O\n0.395166 0.389938 0.016452 O\n0.379640 0.375650 0.503445 O\n0.387118 0.885616 0.014027 O\n0.385046 0.881552 0.507774 O\n0.885032 0.389393 0.014484 O\n0.878955 0.375873 0.504795 O\n0.889543 0.880508 0.014485 O\n0.883725 0.880636 0.506639 O\n0.078053 0.082502 0.128691 O\n0.075794 0.080397 0.634993 O\n0.079175 0.597946 0.126264 O\n0.075089 0.585465 0.633015 O\n0.581615 0.089028 0.127949 O\n0.573859 0.084230 0.627383 O\n0.585692 0.589838 0.126337 O\n0.574518 0.581606 0.631782 O\n0.440728 0.419934 0.364300 O\n0.448218 0.417454 0.873327 O\n0.444894 0.918070 0.370775 O\n0.450948 0.915540 0.875350 O\n0.936507 0.419402 0.362392 O\n0.941300 0.416672 0.871460 O\n0.944371 0.918053 0.368388 O\n0.951888 0.903955 0.876153 O\n0.331746 0.287995 0.138157 O\n0.327509 0.301726 0.639091 O\n0.325408 0.778396 0.125253 O\n0.323969 0.801613 0.634681 O\n0.826736 0.283907 0.126952 O\n0.829978 0.307312 0.641331 O\n0.831507 0.781547 0.126842 O\n0.824296 0.795082 0.628858 O\n0.183991 0.189988 0.357163 O\n0.189434 0.203418 0.863091 O\n0.193845 0.705448 0.368404 O\n0.201563 0.719864 0.877510 O\n0.683037 0.195018 0.360385 O\n0.700450 0.209657 0.877836 O\n0.691669 0.702021 0.368363 O\n0.704400 0.708485 0.875288 O\n0.424751 0.070864 0.238957 O\n0.432432 0.065849 0.752380 O\n0.422687 0.561396 0.238869 O\n0.438766 0.563971 0.752311 O\n0.925004 0.074865 0.239321 O\n0.937712 0.071488 0.752451 O\n0.922918 0.559991 0.238953 O\n0.933838 0.574061 0.760743 O\n0.185138 0.427869 0.247961 O\n0.187988 0.434790 0.752658 O\n0.171231 0.927291 0.240372 O\n0.184108 0.933375 0.760568 O\n0.672225 0.415009 0.240080 O\n0.686645 0.429393 0.751543 O\n0.683777 0.940868 0.248134 O\n0.686093 0.932688 0.752319 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.481607054541543,
"density_atomic": 0.07190500128599912,
"volume": 2002.6423395397221,
"volume_molar": 8.375134764336057,
"formula_full": "Sr24 Ca8 Ti8 Mn24 O80",
"formula_reduced": "Sr3CaTiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-686708",
"created_at": "2022-09-04T14:41:59.967913Z",
"structure_string": "Rb16 Yb8 Ti8 P24 O96\n1.0\n10.385891 0.000000 0.000000\n0.000000 10.425338 0.000000\n0.000000 0.003813 20.730470\nYb Rb Ti P O\n8 16 8 24 96\ndirect\n0.913703 0.834266 0.042891 Yb\n0.852694 0.390263 0.421417 Yb\n0.586772 0.666816 0.788969 Yb\n0.587061 0.668464 0.296101 Yb\n0.413703 0.165734 0.957109 Yb\n0.352694 0.609737 0.578583 Yb\n0.087061 0.331536 0.703899 Yb\n0.086772 0.333184 0.211031 Yb\n0.932630 0.670384 0.715198 Rb\n0.925781 0.674758 0.215045 Rb\n0.790354 0.039514 0.853954 Rb\n0.795954 0.041997 0.354008 Rb\n0.708145 0.455449 0.602018 Rb\n0.709009 0.459425 0.103110 Rb\n0.574458 0.825033 0.962151 Rb\n0.569397 0.809004 0.464187 Rb\n0.425781 0.325242 0.784955 Rb\n0.432630 0.329616 0.284802 Rb\n0.295954 0.958003 0.645992 Rb\n0.290354 0.960486 0.146046 Rb\n0.208145 0.544551 0.397982 Rb\n0.209009 0.540575 0.896890 Rb\n0.069397 0.190996 0.535813 Rb\n0.074458 0.174967 0.037849 Rb\n0.919797 0.839586 0.542108 Ti\n0.856654 0.394271 0.928109 Ti\n0.644482 0.099669 0.679430 Ti\n0.642575 0.107009 0.175008 Ti\n0.419797 0.160414 0.457892 Ti\n0.356654 0.605729 0.071891 Ti\n0.142575 0.892991 0.824992 Ti\n0.144482 0.900331 0.320570 Ti\n0.956352 0.006295 0.687538 P\n0.952611 0.013497 0.191848 P\n0.891413 0.721334 0.387046 P\n0.882469 0.704140 0.881570 P\n0.762012 0.361388 0.772687 P\n0.755300 0.361662 0.266099 P\n0.727402 0.116777 0.523666 P\n0.739631 0.135144 0.020905 P\n0.640989 0.797656 0.629748 P\n0.612170 0.795495 0.132145 P\n0.546903 0.490063 0.942181 P\n0.532429 0.467309 0.440065 P\n0.452611 0.986503 0.808152 P\n0.456352 0.993705 0.312462 P\n0.391413 0.278666 0.612954 P\n0.382469 0.295860 0.118430 P\n0.255300 0.638338 0.733901 P\n0.262012 0.638612 0.227313 P\n0.239631 0.864856 0.979095 P\n0.227402 0.883223 0.476334 P\n0.140989 0.202344 0.370252 P\n0.112170 0.204505 0.867855 P\n0.032429 0.532691 0.559935 P\n0.046903 0.509937 0.057819 P\n0.995429 0.679255 0.565838 O\n0.992430 0.641789 0.073715 O\n0.996691 0.805676 0.352931 O\n0.002528 0.780419 0.855450 O\n0.970087 0.918233 0.626192 O\n0.979140 0.917184 0.138114 O\n0.941786 0.466930 0.511967 O\n0.978524 0.454720 0.995720 O\n0.934475 0.581375 0.384698 O\n0.915385 0.556493 0.883392 O\n0.895689 0.387568 0.746755 O\n0.893495 0.395790 0.247523 O\n0.877981 0.770027 0.458306 O\n0.848600 0.753852 0.948366 O\n0.809193 0.991463 0.515590 O\n0.836324 0.027667 0.007315 O\n0.810982 0.014119 0.707191 O\n0.804111 0.017515 0.207205 O\n0.794772 0.260767 0.988545 O\n0.794371 0.221995 0.485817 O\n0.766546 0.335457 0.847790 O\n0.742520 0.308652 0.334595 O\n0.774378 0.729207 0.833186 O\n0.763415 0.745330 0.352726 O\n0.761560 0.782067 0.584516 O\n0.720265 0.770564 0.084042 O\n0.724604 0.154833 0.596894 O\n0.732685 0.160910 0.095563 O\n0.703157 0.238412 0.739084 O\n0.705780 0.253085 0.218996 O\n0.695774 0.483169 0.957021 O\n0.672034 0.478500 0.461673 O\n0.669521 0.472241 0.759300 O\n0.668291 0.478641 0.253909 O\n0.673200 0.743824 0.695941 O\n0.644759 0.742167 0.198527 O\n0.606993 0.104396 0.994219 O\n0.588430 0.092583 0.496811 O\n0.602827 0.942979 0.633880 O\n0.580609 0.943639 0.136362 O\n0.525231 0.037910 0.746657 O\n0.532493 0.058255 0.256022 O\n0.522617 0.585066 0.887020 O\n0.507108 0.531787 0.374433 O\n0.489135 0.726709 0.103715 O\n0.530071 0.726974 0.597349 O\n0.504735 0.853749 0.824305 O\n0.510118 0.862410 0.329027 O\n0.492430 0.358211 0.926285 O\n0.495429 0.320745 0.434162 O\n0.496691 0.194324 0.647069 O\n0.502528 0.219581 0.144550 O\n0.479140 0.082816 0.861886 O\n0.470087 0.081767 0.373808 O\n0.478524 0.545280 0.004280 O\n0.441786 0.533070 0.488033 O\n0.434475 0.418625 0.615302 O\n0.415385 0.443507 0.116608 O\n0.393495 0.604210 0.752477 O\n0.395689 0.612432 0.253245 O\n0.377981 0.229973 0.541694 O\n0.348600 0.246148 0.051634 O\n0.336324 0.972333 0.992685 O\n0.309193 0.008537 0.484410 O\n0.304111 0.982485 0.792795 O\n0.310982 0.985881 0.292809 O\n0.294371 0.778005 0.514183 O\n0.294772 0.739233 0.011455 O\n0.242520 0.691348 0.665405 O\n0.266546 0.664543 0.152210 O\n0.263415 0.254670 0.647274 O\n0.274378 0.270793 0.166815 O\n0.220265 0.229436 0.915958 O\n0.261560 0.217933 0.415484 O\n0.232685 0.839090 0.904437 O\n0.224604 0.845167 0.403106 O\n0.205780 0.746915 0.781004 O\n0.203157 0.761588 0.260916 O\n0.172034 0.521500 0.538327 O\n0.195774 0.516831 0.042979 O\n0.168291 0.521359 0.746091 O\n0.169521 0.527759 0.240700 O\n0.173200 0.256176 0.304059 O\n0.144759 0.257833 0.801473 O\n0.088430 0.907417 0.503189 O\n0.106993 0.895604 0.005781 O\n0.102827 0.057021 0.366120 O\n0.080609 0.056361 0.863638 O\n0.032493 0.941745 0.743978 O\n0.025231 0.962090 0.253343 O\n0.007108 0.468213 0.625567 O\n0.022617 0.414934 0.112980 O\n0.030071 0.273026 0.402651 O\n0.989135 0.273291 0.896285 O\n0.010118 0.137590 0.670973 O\n0.004735 0.146251 0.175695 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Yb",
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 4.005240384937589,
"density_atomic": 0.0677174405185347,
"volume": 2244.6211616399855,
"volume_molar": 8.893042492283358,
"formula_full": "Rb16 Yb8 Ti8 P24 O96",
"formula_reduced": "Rb2YbTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1141.10851527,
"energy_per_atom": -7.507292863618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1075.15651527,
"band_gap": 0.0033,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9982875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.971000Z",
"spacegroup": 4
},
{
"id": "mp-1247589",
"created_at": "2022-09-04T14:48:20.520182Z",
"structure_string": "Sr8 Ca24 Mn32 O84\n1.0\n11.057508 -0.045478 -0.112527\n-0.059150 15.620185 -0.034663\n-0.109488 -0.022794 11.003377\nSr Ca Mn O\n8 24 32 84\ndirect\n0.999238 0.113304 0.502178 Sr\n0.999388 0.112692 0.000939 Sr\n0.508310 0.386514 0.989406 Sr\n0.503229 0.382659 0.507673 Sr\n0.236930 0.386350 0.243781 Sr\n0.242563 0.396033 0.764404 Sr\n0.232296 0.116787 0.249141 Sr\n0.230627 0.111815 0.750641 Sr\n0.004241 0.622264 0.510412 Ca\n0.011822 0.619865 0.993094 Ca\n0.544212 0.126014 0.475945 Ca\n0.543301 0.129392 0.983189 Ca\n0.529628 0.629108 0.513055 Ca\n0.533437 0.622413 0.974780 Ca\n0.516967 0.858300 0.986362 Ca\n0.491412 0.866086 0.509354 Ca\n0.964037 0.387892 0.001429 Ca\n0.961649 0.387614 0.499895 Ca\n0.957844 0.881234 0.998646 Ca\n0.966819 0.872569 0.511756 Ca\n0.226647 0.886751 0.269256 Ca\n0.216326 0.870563 0.736744 Ca\n0.767765 0.381763 0.254918 Ca\n0.748946 0.388892 0.756586 Ca\n0.764741 0.869655 0.256061 Ca\n0.743171 0.866206 0.752448 Ca\n0.236519 0.625964 0.260110 Ca\n0.268732 0.629089 0.737437 Ca\n0.779221 0.118786 0.250381 Ca\n0.778960 0.121337 0.749543 Ca\n0.780846 0.620223 0.252592 Ca\n0.770568 0.622611 0.756647 Ca\n0.991880 0.992653 0.253620 Mn\n0.990696 0.991521 0.753411 Mn\n0.002370 0.502539 0.248900 Mn\n0.998144 0.502116 0.752265 Mn\n0.508483 0.980289 0.230497 Mn\n0.509588 0.988495 0.732156 Mn\n0.506893 0.495288 0.242435 Mn\n0.499152 0.504464 0.747266 Mn\n0.245534 0.991477 0.017216 Mn\n0.242921 0.996622 0.515111 Mn\n0.251419 0.515800 0.007227 Mn\n0.236395 0.498874 0.507796 Mn\n0.740197 0.999618 0.994481 Mn\n0.742859 0.996591 0.494745 Mn\n0.752463 0.505102 0.001766 Mn\n0.746569 0.503818 0.502680 Mn\n0.267689 0.239255 0.964120 Mn\n0.266725 0.245589 0.465366 Mn\n0.259959 0.752857 0.974422 Mn\n0.247479 0.750726 0.497101 Mn\n0.754584 0.249605 0.005131 Mn\n0.754491 0.249416 0.505409 Mn\n0.754784 0.746301 0.000438 Mn\n0.752134 0.745719 0.505246 Mn\n0.990289 0.253203 0.260450 Mn\n0.990228 0.256278 0.763849 Mn\n0.996312 0.749560 0.262862 Mn\n0.996395 0.749426 0.748563 Mn\n0.523183 0.256765 0.255854 Mn\n0.521999 0.252976 0.752148 Mn\n0.520917 0.748372 0.264217 Mn\n0.503531 0.748071 0.747816 Mn\n0.097483 0.771466 0.606596 O\n0.588110 0.254447 0.097862 O\n0.589476 0.247742 0.595048 O\n0.597393 0.753870 0.109877 O\n0.601652 0.762464 0.603455 O\n0.406589 0.204904 0.354648 O\n0.406151 0.205206 0.858794 O\n0.405305 0.699395 0.363463 O\n0.410760 0.731159 0.899224 O\n0.900319 0.244246 0.415634 O\n0.901435 0.242603 0.918036 O\n0.892154 0.729713 0.405843 O\n0.898855 0.732985 0.901320 O\n0.150439 0.249473 0.322813 O\n0.153822 0.249494 0.829917 O\n0.158208 0.749889 0.333696 O\n0.146400 0.739308 0.844974 O\n0.657328 0.221772 0.349905 O\n0.658897 0.225379 0.854135 O\n0.657085 0.717975 0.355872 O\n0.650598 0.728388 0.855647 O\n0.355679 0.764308 0.645115 O\n0.851653 0.269986 0.151816 O\n0.853620 0.274857 0.652279 O\n0.866183 0.770538 0.139768 O\n0.851128 0.769529 0.646300 O\n0.360868 0.519376 0.160069 O\n0.363042 0.500568 0.627866 O\n0.350723 0.996988 0.169129 O\n0.351850 0.989403 0.663407 O\n0.860190 0.486946 0.143306 O\n0.859346 0.481725 0.641393 O\n0.847267 0.980611 0.137874 O\n0.845150 0.978700 0.638340 O\n0.143224 0.005723 0.370728 O\n0.148808 0.995073 0.871700 O\n0.147140 0.510378 0.354366 O\n0.144651 0.526872 0.859108 O\n0.630024 0.023993 0.339646 O\n0.627828 0.032639 0.842041 O\n0.617795 0.524237 0.370146 O\n0.641393 0.515344 0.861977 O\n0.387468 0.516696 0.895457 O\n0.879614 0.010523 0.385234 O\n0.879277 0.009125 0.888258 O\n0.888973 0.518225 0.387354 O\n0.890212 0.515919 0.893966 O\n0.107334 0.483391 0.104002 O\n0.097594 0.479274 0.614238 O\n0.098203 0.973589 0.121939 O\n0.098381 0.978659 0.621913 O\n0.614419 0.499307 0.109728 O\n0.615077 0.491376 0.618228 O\n0.584990 0.992876 0.076816 O\n0.587770 0.994884 0.577745 O\n0.993529 0.379054 0.280557 O\n0.003542 0.380220 0.792039 O\n0.992814 0.870377 0.292797 O\n0.993768 0.869732 0.789083 O\n0.473043 0.376780 0.275009 O\n0.487662 0.374226 0.758746 O\n0.480834 0.868914 0.293790 O\n0.520160 0.871984 0.780503 O\n0.492154 0.627747 0.722831 O\n0.996407 0.128262 0.227537 O\n0.996594 0.129629 0.732157 O\n0.004999 0.628181 0.216133 O\n0.985785 0.625299 0.717921 O\n0.244007 0.124473 0.020419 O\n0.244919 0.125875 0.527300 O\n0.224461 0.652120 0.051723 O\n0.224325 0.626658 0.521341 O\n0.750146 0.124180 0.036335 O\n0.753738 0.122267 0.533179 O\n0.751430 0.626521 0.036560 O\n0.747479 0.625770 0.543990 O\n0.272146 0.371473 0.488272 O\n0.283274 0.352714 0.008415 O\n0.281403 0.878367 0.472790 O\n0.294089 0.871032 0.001114 O\n0.741959 0.378028 0.467732 O\n0.746929 0.377064 0.973994 O\n0.742536 0.871158 0.463913 O\n0.739586 0.872836 0.968063 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.163677388842942,
"density_atomic": 0.07788343568586206,
"volume": 1900.275696580062,
"volume_molar": 7.732248464602827,
"formula_full": "Sr8 Ca24 Mn32 O84",
"formula_reduced": "Sr2Ca6Mn8O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1141.61260309,
"energy_per_atom": -7.713598669527027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1030.52860309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0001516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.651000Z",
"spacegroup": 1
}
]
}