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=-nsites&page=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=111",
"results": [
{
"id": "mp-1099798",
"created_at": "2022-09-04T14:46:59.714244Z",
"structure_string": "Sr20 Ca12 Fe8 Co24 O80\n1.0\n-0.016793 -0.014163 10.810057\n11.226774 0.016009 -0.017449\n-5.582836 15.820553 -5.415556\nSr Ca Fe Co O\n20 12 8 24 80\ndirect\n0.307926 0.059023 0.608026 Sr\n0.303338 0.562000 0.608433 Sr\n0.806016 0.063980 0.609344 Sr\n0.813332 0.561505 0.610225 Sr\n0.194043 0.434895 0.382974 Sr\n0.196681 0.438604 0.895254 Sr\n0.696396 0.436487 0.383625 Sr\n0.694067 0.936512 0.384641 Sr\n0.701461 0.941961 0.894176 Sr\n0.057527 0.294788 0.609239 Sr\n0.060740 0.795949 0.609935 Sr\n0.557458 0.295050 0.609739 Sr\n0.554974 0.803454 0.610321 Sr\n0.445966 0.200995 0.384238 Sr\n0.455263 0.206621 0.894007 Sr\n0.444931 0.699675 0.383232 Sr\n0.446933 0.708574 0.894615 Sr\n0.944228 0.198207 0.383670 Sr\n0.947617 0.202805 0.894396 Sr\n0.945018 0.697719 0.383764 Sr\n0.308690 0.066934 0.107484 Ca\n0.298850 0.566663 0.109258 Ca\n0.805299 0.067168 0.109301 Ca\n0.802653 0.568499 0.108517 Ca\n0.196131 0.931774 0.388715 Ca\n0.199766 0.932094 0.896368 Ca\n0.697634 0.434306 0.896976 Ca\n0.057233 0.289718 0.110208 Ca\n0.051808 0.789479 0.109892 Ca\n0.553473 0.294390 0.108469 Ca\n0.550474 0.793982 0.110825 Ca\n0.949914 0.711163 0.896852 Ca\n0.112742 0.090725 0.756022 Fe\n0.106878 0.595854 0.755114 Fe\n0.612062 0.592254 0.754012 Fe\n0.361101 0.410468 0.753113 Fe\n0.349704 0.907813 0.245306 Fe\n0.359247 0.910415 0.754943 Fe\n0.856990 0.413024 0.756859 Fe\n0.862418 0.907815 0.753377 Fe\n0.011829 0.001759 0.007646 Co\n0.003159 0.997123 0.495981 Co\n0.005084 0.503068 0.004936 Co\n0.004074 0.498770 0.498557 Co\n0.509608 0.002185 0.006451 Co\n0.499250 0.996442 0.492257 Co\n0.508908 0.504524 0.007080 Co\n0.507280 0.503564 0.504383 Co\n0.257437 0.250382 0.003383 Co\n0.253004 0.246938 0.498026 Co\n0.257771 0.753312 0.009462 Co\n0.252495 0.748899 0.497216 Co\n0.764683 0.258104 0.014991 Co\n0.753993 0.248929 0.498624 Co\n0.757715 0.751673 0.004004 Co\n0.756439 0.751903 0.502862 Co\n0.105766 0.087992 0.244262 Co\n0.104875 0.592311 0.243123 Co\n0.607365 0.091224 0.243686 Co\n0.610619 0.099286 0.751938 Co\n0.605221 0.590057 0.242368 Co\n0.355508 0.403248 0.241554 Co\n0.856567 0.404991 0.243613 Co\n0.857983 0.902929 0.243773 Co\n0.128220 0.119141 0.487885 O\n0.128971 0.110121 0.994520 O\n0.125664 0.619916 0.490107 O\n0.118874 0.625226 0.990344 O\n0.622778 0.124375 0.492033 O\n0.637153 0.134090 0.999283 O\n0.631210 0.630228 0.492547 O\n0.621451 0.619156 0.994404 O\n0.126876 0.387686 0.016295 O\n0.130272 0.373564 0.503117 O\n0.142826 0.873248 0.015682 O\n0.127845 0.876601 0.501034 O\n0.641447 0.385007 0.020211 O\n0.625628 0.382984 0.502473 O\n0.634896 0.889364 0.016162 O\n0.630106 0.878171 0.506167 O\n0.369649 0.116022 0.485978 O\n0.385486 0.112457 0.995357 O\n0.380370 0.614993 0.492221 O\n0.368882 0.628294 0.996214 O\n0.876828 0.116609 0.492444 O\n0.880256 0.122459 0.996153 O\n0.874603 0.618119 0.489818 O\n0.875630 0.611017 0.991942 O\n0.390231 0.392393 0.015014 O\n0.375438 0.371447 0.503932 O\n0.389855 0.886919 0.022060 O\n0.376008 0.876091 0.499971 O\n0.878663 0.378424 0.014859 O\n0.880437 0.376439 0.503310 O\n0.895576 0.887002 0.015514 O\n0.876518 0.872235 0.503175 O\n0.095862 0.100320 0.141347 O\n0.089897 0.093190 0.646225 O\n0.085188 0.603032 0.138873 O\n0.079532 0.593486 0.643941 O\n0.591426 0.107960 0.141664 O\n0.579826 0.092687 0.643932 O\n0.589177 0.606004 0.139855 O\n0.584880 0.590671 0.640862 O\n0.434250 0.405756 0.348979 O\n0.450061 0.407925 0.862923 O\n0.438263 0.907763 0.355557 O\n0.448122 0.909953 0.865187 O\n0.934381 0.406603 0.350771 O\n0.943508 0.401953 0.863641 O\n0.937718 0.909588 0.353354 O\n0.951646 0.898692 0.862448 O\n0.336891 0.286912 0.136543 O\n0.331853 0.297981 0.642010 O\n0.335859 0.781992 0.141858 O\n0.330416 0.799870 0.643739 O\n0.847961 0.284844 0.141905 O\n0.832922 0.304771 0.646055 O\n0.842557 0.786792 0.140707 O\n0.834231 0.798128 0.641142 O\n0.183921 0.197523 0.350063 O\n0.195499 0.206544 0.867199 O\n0.181762 0.700559 0.349882 O\n0.196703 0.716157 0.860888 O\n0.684504 0.194074 0.352050 O\n0.688197 0.212010 0.856110 O\n0.682941 0.694144 0.349992 O\n0.701761 0.709735 0.861742 O\n0.422786 0.059525 0.238692 O\n0.431144 0.065445 0.752589 O\n0.423705 0.559901 0.237441 O\n0.432766 0.568791 0.752811 O\n0.924122 0.060082 0.238261 O\n0.933539 0.065495 0.753012 O\n0.923615 0.560317 0.238312 O\n0.930115 0.574762 0.761508 O\n0.175055 0.431797 0.238315 O\n0.183092 0.439500 0.754742 O\n0.170651 0.925910 0.245950 O\n0.181724 0.933778 0.760613 O\n0.675055 0.429078 0.237755 O\n0.678318 0.434642 0.759757 O\n0.675751 0.929786 0.239146 O\n0.686587 0.940821 0.753784 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.647884628152524,
"density_atomic": 0.07499548825269985,
"volume": 1920.1155076794369,
"volume_molar": 8.030004071322521,
"formula_full": "Sr20 Ca12 Fe8 Co24 O80",
"formula_reduced": "Sr5Ca3Fe2(Co3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1007.70560478,
"energy_per_atom": -6.99795558875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.38560478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 1
},
{
"id": "mp-1196660",
"created_at": "2022-09-04T14:46:59.945906Z",
"structure_string": "B40 H32 N8 O64\n1.0\n7.715455 0.000000 0.000000\n0.000000 12.113388 0.000000\n0.000000 0.000000 14.970566\nB H N O\n40 32 8 64\ndirect\n0.051869 0.278902 0.370847 B\n0.551869 0.221098 0.629153 B\n0.948131 0.778902 0.129153 B\n0.448131 0.721098 0.870847 B\n0.948131 0.721098 0.629153 B\n0.448131 0.778902 0.370847 B\n0.051869 0.221098 0.870847 B\n0.551869 0.278902 0.129153 B\n0.911337 0.100512 0.417754 B\n0.411337 0.399488 0.582246 B\n0.088663 0.600512 0.082246 B\n0.588663 0.899488 0.917754 B\n0.088663 0.899488 0.582246 B\n0.588663 0.600512 0.417754 B\n0.911337 0.399488 0.917754 B\n0.411337 0.100512 0.082246 B\n0.989460 0.478638 0.346685 B\n0.489460 0.021362 0.653315 B\n0.010540 0.978638 0.153315 B\n0.510540 0.521362 0.846685 B\n0.010540 0.521362 0.653315 B\n0.510540 0.978638 0.346685 B\n0.989460 0.021362 0.846685 B\n0.489460 0.478638 0.153315 B\n0.201630 0.429028 0.455339 B\n0.701630 0.070972 0.544661 B\n0.798370 0.929028 0.044661 B\n0.298370 0.570972 0.955339 B\n0.798370 0.570972 0.544661 B\n0.298370 0.929028 0.455339 B\n0.201630 0.070972 0.955339 B\n0.701630 0.429028 0.044661 B\n0.074215 0.105851 0.283195 B\n0.574215 0.394149 0.716805 B\n0.925785 0.605851 0.216805 B\n0.425785 0.894149 0.783195 B\n0.925785 0.894149 0.716805 B\n0.425785 0.605851 0.283195 B\n0.074215 0.394149 0.783195 B\n0.574215 0.105851 0.216805 B\n0.635087 0.352023 0.339953 H\n0.135087 0.147977 0.660047 H\n0.364913 0.852023 0.160047 H\n0.864913 0.647977 0.839953 H\n0.364913 0.647977 0.660047 H\n0.864913 0.852023 0.339953 H\n0.635087 0.147977 0.839953 H\n0.135087 0.352023 0.160047 H\n0.513936 0.238364 0.339688 H\n0.013936 0.261636 0.660312 H\n0.486064 0.738364 0.160312 H\n0.986064 0.761636 0.839688 H\n0.486064 0.761636 0.660312 H\n0.986064 0.738364 0.339688 H\n0.513936 0.261636 0.839688 H\n0.013936 0.238364 0.160312 H\n0.481208 0.331987 0.419297 H\n0.981208 0.168013 0.580703 H\n0.518792 0.831987 0.080703 H\n0.018792 0.668013 0.919297 H\n0.518792 0.668013 0.580703 H\n0.018792 0.831987 0.419297 H\n0.481208 0.168013 0.919297 H\n0.981208 0.331987 0.080703 H\n0.665780 0.257395 0.419504 H\n0.165780 0.242605 0.580496 H\n0.334220 0.757395 0.080496 H\n0.834220 0.742605 0.919504 H\n0.334220 0.742605 0.580496 H\n0.834220 0.757395 0.419504 H\n0.665780 0.242605 0.919504 H\n0.165780 0.257395 0.080496 H\n0.573315 0.295511 0.380160 N\n0.073315 0.204489 0.619840 N\n0.426685 0.795511 0.119840 N\n0.926685 0.704489 0.880160 N\n0.426685 0.704489 0.619840 N\n0.926685 0.795511 0.380160 N\n0.573315 0.204489 0.880160 N\n0.073315 0.295511 0.119840 N\n0.814166 0.037788 0.477182 O\n0.314166 0.462212 0.522818 O\n0.185834 0.537788 0.022818 O\n0.685834 0.962212 0.977182 O\n0.185834 0.962212 0.522818 O\n0.685834 0.537788 0.477182 O\n0.814166 0.462212 0.977182 O\n0.314166 0.037788 0.022818 O\n0.928201 0.212091 0.425437 O\n0.428201 0.287909 0.574563 O\n0.071799 0.712091 0.074563 O\n0.571799 0.787909 0.925437 O\n0.071799 0.787909 0.574563 O\n0.571799 0.712091 0.425437 O\n0.928201 0.287909 0.925437 O\n0.428201 0.212091 0.074563 O\n0.128806 0.210592 0.299668 O\n0.628806 0.289408 0.700332 O\n0.871194 0.710592 0.200332 O\n0.371194 0.789408 0.799668 O\n0.871194 0.789408 0.700332 O\n0.371194 0.710592 0.299668 O\n0.128806 0.289408 0.799668 O\n0.628806 0.210592 0.200332 O\n0.955756 0.371379 0.327977 O\n0.455756 0.128621 0.672023 O\n0.044244 0.871379 0.172023 O\n0.544244 0.628621 0.827977 O\n0.044244 0.628621 0.672023 O\n0.544244 0.871379 0.327977 O\n0.955756 0.128621 0.827977 O\n0.455756 0.371379 0.172023 O\n0.188660 0.321153 0.430793 O\n0.688660 0.178847 0.569207 O\n0.811340 0.821153 0.069207 O\n0.311340 0.678847 0.930793 O\n0.811340 0.678847 0.569207 O\n0.311340 0.821153 0.430793 O\n0.188660 0.178847 0.930793 O\n0.688660 0.321153 0.069207 O\n0.593375 0.064781 0.301972 O\n0.093375 0.435219 0.698028 O\n0.406625 0.564781 0.198028 O\n0.906625 0.935219 0.801972 O\n0.406625 0.935219 0.698028 O\n0.906625 0.564781 0.301972 O\n0.593375 0.435219 0.801972 O\n0.093375 0.064781 0.198028 O\n0.988631 0.042806 0.347730 O\n0.488631 0.457194 0.652270 O\n0.011369 0.542806 0.152270 O\n0.511369 0.957194 0.847730 O\n0.011369 0.957194 0.652270 O\n0.511369 0.542806 0.347730 O\n0.988631 0.457194 0.847730 O\n0.488631 0.042806 0.152270 O\n0.393537 0.011025 0.412705 O\n0.893537 0.488975 0.587295 O\n0.606463 0.511025 0.087295 O\n0.106463 0.988975 0.912705 O\n0.606463 0.988975 0.587295 O\n0.106463 0.511025 0.412705 O\n0.393537 0.488975 0.912705 O\n0.893537 0.011025 0.087295 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O",
"density": 1.8997487575858045,
"density_atomic": 0.10291936572210937,
"volume": 1399.1535897025606,
"volume_molar": 5.85131934864452,
"formula_full": "B40 H32 N8 O64",
"formula_reduced": "B5H4NO8",
"formula_anonymous": "AB4C5D8",
"energy": -1074.77988454,
"energy_per_atom": -7.463749198194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.92388454,
"band_gap": 5.7298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.191000Z",
"spacegroup": 61
},
{
"id": "mp-1099857",
"created_at": "2022-09-04T14:46:59.490460Z",
"structure_string": "K20 Na12 Ta16 Nb16 O80\n1.0\n-0.007101 -0.003009 11.451063\n11.463835 -0.019231 -0.007079\n-5.753901 15.851099 -5.726209\nK Na Ta Nb O\n20 12 16 16 80\ndirect\n0.308071 0.061272 0.121872 K\n0.313332 0.562655 0.118796 K\n0.807757 0.056435 0.120238 K\n0.811307 0.555823 0.122072 K\n0.812972 0.572540 0.629617 K\n0.189321 0.939385 0.378979 K\n0.190275 0.928530 0.876522 K\n0.691788 0.444029 0.381860 K\n0.684344 0.426774 0.877162 K\n0.687945 0.940901 0.378971 K\n0.687948 0.922087 0.874533 K\n0.051269 0.303271 0.117394 K\n0.058904 0.809418 0.121182 K\n0.557937 0.313818 0.122750 K\n0.557456 0.811587 0.121490 K\n0.438714 0.191569 0.379005 K\n0.448810 0.695663 0.383966 K\n0.441595 0.704634 0.888550 K\n0.944566 0.684931 0.379927 K\n0.931377 0.689429 0.872030 K\n0.295633 0.076616 0.604983 Na\n0.302754 0.569942 0.603784 Na\n0.798971 0.065128 0.599295 Na\n0.191171 0.440186 0.393381 Na\n0.195167 0.428827 0.893976 Na\n0.049925 0.282790 0.605084 Na\n0.059463 0.796711 0.611261 Na\n0.552415 0.295043 0.607760 Na\n0.557100 0.792340 0.612924 Na\n0.439695 0.211775 0.895329 Na\n0.943214 0.196511 0.384900 Na\n0.944830 0.211705 0.899432 Na\n0.997310 0.997609 0.998072 Ta\n0.002076 0.000416 0.501664 Ta\n0.998278 0.497163 0.998617 Ta\n0.005830 0.503850 0.506948 Ta\n0.499119 0.000469 0.000039 Ta\n0.502091 0.004000 0.504168 Ta\n0.497262 0.499505 0.997840 Ta\n0.504586 0.502367 0.503860 Ta\n0.247202 0.247834 0.999102 Ta\n0.251860 0.255850 0.503518 Ta\n0.245972 0.746416 0.996432 Ta\n0.255489 0.752307 0.502715 Ta\n0.745575 0.246393 0.998716 Ta\n0.753741 0.251574 0.501623 Ta\n0.747558 0.746107 0.998896 Ta\n0.756273 0.754670 0.505281 Ta\n0.114781 0.118814 0.252431 Nb\n0.084417 0.091660 0.747165 Nb\n0.133009 0.597001 0.251392 Nb\n0.145947 0.561680 0.749137 Nb\n0.628348 0.115404 0.251345 Nb\n0.581266 0.087805 0.746360 Nb\n0.628195 0.618568 0.251527 Nb\n0.590465 0.579837 0.746303 Nb\n0.368299 0.397121 0.252949 Nb\n0.347717 0.423334 0.747074 Nb\n0.370290 0.887499 0.250240 Nb\n0.372244 0.929534 0.745742 Nb\n0.873965 0.381437 0.253851 Nb\n0.871138 0.384326 0.748289 Nb\n0.873055 0.880413 0.251060 Nb\n0.874399 0.940245 0.747541 Nb\n0.124931 0.127142 0.501180 O\n0.117188 0.119946 0.991050 O\n0.131834 0.628730 0.505072 O\n0.118074 0.614902 0.987713 O\n0.626759 0.127344 0.502434 O\n0.615447 0.119434 0.988939 O\n0.630839 0.632316 0.508566 O\n0.620787 0.619870 0.995042 O\n0.121958 0.369946 0.996703 O\n0.133151 0.384272 0.513417 O\n0.118998 0.869984 0.993541 O\n0.137038 0.883643 0.516574 O\n0.617495 0.368606 0.994209 O\n0.633035 0.380686 0.513976 O\n0.623755 0.874322 0.999180 O\n0.636084 0.886924 0.518597 O\n0.375324 0.128441 0.502673 O\n0.369157 0.122238 0.990754 O\n0.377163 0.624873 0.501604 O\n0.367629 0.619352 0.992860 O\n0.876373 0.123621 0.495416 O\n0.866732 0.116899 0.986334 O\n0.882774 0.630775 0.507385 O\n0.872341 0.617551 0.993383 O\n0.368148 0.370445 0.993431 O\n0.379728 0.381078 0.509566 O\n0.372069 0.876083 0.998077 O\n0.384165 0.883120 0.514286 O\n0.871281 0.369863 0.997916 O\n0.886561 0.381397 0.515366 O\n0.870764 0.868749 0.993423 O\n0.883286 0.883980 0.513650 O\n0.054508 0.063727 0.119409 O\n0.059532 0.090557 0.634317 O\n0.068973 0.559453 0.124765 O\n0.086478 0.587451 0.640238 O\n0.561099 0.067785 0.121943 O\n0.562057 0.098426 0.637050 O\n0.559052 0.564176 0.121030 O\n0.560732 0.580248 0.632685 O\n0.446444 0.436176 0.379913 O\n0.428305 0.432526 0.864313 O\n0.440360 0.934318 0.381435 O\n0.433748 0.922643 0.857252 O\n0.944145 0.432590 0.382955 O\n0.934475 0.406075 0.868076 O\n0.942187 0.924756 0.379469 O\n0.935102 0.920807 0.855477 O\n0.306718 0.310566 0.123649 O\n0.312545 0.304774 0.633019 O\n0.305388 0.805927 0.120076 O\n0.337712 0.799614 0.639421 O\n0.806085 0.300708 0.120735 O\n0.825629 0.281633 0.630945 O\n0.810693 0.802566 0.122298 O\n0.841868 0.810498 0.642187 O\n0.183421 0.205898 0.379679 O\n0.175005 0.188635 0.863288 O\n0.194668 0.694060 0.379769 O\n0.192839 0.686711 0.862174 O\n0.691368 0.199619 0.378990 O\n0.673966 0.184652 0.861365 O\n0.693651 0.699862 0.383509 O\n0.670520 0.676436 0.865606 O\n0.496233 0.006697 0.250170 O\n0.407714 0.102363 0.747645 O\n0.498617 0.505209 0.251980 O\n0.413717 0.578110 0.736999 O\n0.995891 0.999254 0.251761 O\n0.910465 0.114317 0.748723 O\n0.992911 0.495019 0.249552 O\n0.977966 0.513835 0.749382 O\n0.212724 0.438055 0.265516 O\n0.171599 0.388026 0.748248 O\n0.246092 0.005617 0.252127 O\n0.196898 0.957016 0.736356 O\n0.746507 0.494444 0.252793 O\n0.730300 0.477261 0.742168 O\n0.753166 0.002201 0.252653 O\n0.697274 0.958641 0.735656 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.366050170939571,
"density_atomic": 0.06925219310007402,
"volume": 2079.356530874198,
"volume_molar": 8.69595674940952,
"formula_full": "K20 Na12 Ta16 Nb16 O80",
"formula_reduced": "K5Na3Ta4Nb4O20",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1163.09597674,
"energy_per_atom": -8.077055394027777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1108.13597674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5255238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.594000Z",
"spacegroup": 1
},
{
"id": "mp-985670",
"created_at": "2022-09-04T14:40:12.561771Z",
"structure_string": "Sn4 H64 C16 N12 O48\n1.0\n8.100369 0.000000 0.000000\n0.000000 11.574910 0.000000\n0.000000 0.000000 16.085713\nSn H C N O\n4 64 16 12 48\ndirect\n0.542580 0.038255 0.240773 Sn\n0.042580 0.461745 0.759227 Sn\n0.457420 0.538255 0.259227 Sn\n0.957420 0.961745 0.740773 Sn\n0.488307 0.077601 0.010709 H\n0.988307 0.422399 0.989291 H\n0.511693 0.577601 0.489291 H\n0.011693 0.922399 0.510709 H\n0.405884 0.107590 0.924802 H\n0.905884 0.392410 0.075198 H\n0.594116 0.607590 0.575198 H\n0.094116 0.892410 0.424802 H\n0.157959 0.960399 0.165796 H\n0.657959 0.539601 0.834204 H\n0.842041 0.460399 0.334204 H\n0.342041 0.039601 0.665796 H\n0.963281 0.964898 0.168000 H\n0.463281 0.535102 0.832000 H\n0.036719 0.464898 0.332000 H\n0.536719 0.035102 0.668000 H\n0.961559 0.096062 0.420960 H\n0.461559 0.403938 0.579040 H\n0.038441 0.596062 0.079040 H\n0.538441 0.903938 0.920960 H\n0.024785 0.233810 0.405001 H\n0.524785 0.266190 0.594999 H\n0.975215 0.733810 0.094999 H\n0.475215 0.766190 0.905001 H\n0.833746 0.207482 0.444609 H\n0.333746 0.292517 0.555391 H\n0.166254 0.707483 0.055391 H\n0.666254 0.792517 0.944609 H\n0.869053 0.176720 0.344943 H\n0.369053 0.323280 0.655057 H\n0.130947 0.676720 0.155057 H\n0.630947 0.823280 0.844943 H\n0.101248 0.285667 0.158811 H\n0.601248 0.214333 0.841189 H\n0.898752 0.785667 0.341189 H\n0.398752 0.714333 0.658811 H\n0.269661 0.204924 0.171808 H\n0.769661 0.295076 0.828192 H\n0.730339 0.704924 0.328192 H\n0.230339 0.795076 0.671808 H\n0.292495 0.346101 0.140379 H\n0.792495 0.153899 0.859621 H\n0.707505 0.846101 0.359621 H\n0.207505 0.653899 0.640379 H\n0.206704 0.248152 0.073023 H\n0.706704 0.251848 0.926977 H\n0.793296 0.748152 0.426977 H\n0.293296 0.751848 0.573023 H\n0.257647 0.022612 0.467869 H\n0.757647 0.477388 0.532131 H\n0.742353 0.522612 0.032131 H\n0.242353 0.977388 0.967869 H\n0.424838 0.051772 0.525127 H\n0.924838 0.448228 0.474873 H\n0.575162 0.551772 0.974873 H\n0.075162 0.948228 0.025127 H\n0.450785 0.021866 0.419734 H\n0.950785 0.478134 0.580266 H\n0.549215 0.521866 0.080266 H\n0.049215 0.978134 0.919734 H\n0.358281 0.147619 0.451734 H\n0.858281 0.352381 0.548266 H\n0.641719 0.647619 0.048266 H\n0.141719 0.852381 0.951734 H\n0.775776 0.228653 0.188226 C\n0.275776 0.271347 0.811774 C\n0.224224 0.728653 0.311774 C\n0.724224 0.771347 0.688226 C\n0.676226 0.205826 0.107463 C\n0.176226 0.294174 0.892537 C\n0.323774 0.705826 0.392537 C\n0.823774 0.794174 0.607463 C\n0.482559 0.847004 0.122175 C\n0.982559 0.652996 0.877825 C\n0.517441 0.347004 0.377825 C\n0.017441 0.152996 0.622175 C\n0.673808 0.855370 0.128627 C\n0.173808 0.644630 0.871373 C\n0.326192 0.355370 0.371373 C\n0.826192 0.144630 0.628627 C\n0.923014 0.178706 0.403701 N\n0.423014 0.321294 0.596299 N\n0.076986 0.678706 0.096299 N\n0.576986 0.821294 0.903701 N\n0.218062 0.271133 0.135033 N\n0.718062 0.228867 0.864967 N\n0.781938 0.771133 0.364967 N\n0.281938 0.728867 0.635033 N\n0.373460 0.061250 0.466205 N\n0.873460 0.438750 0.533795 N\n0.626540 0.561250 0.033795 N\n0.126540 0.938750 0.966205 N\n0.571026 0.963693 0.350218 O\n0.071026 0.536307 0.649782 O\n0.428974 0.463693 0.149782 O\n0.928974 0.036307 0.850218 O\n0.738099 0.165222 0.252331 O\n0.238099 0.334778 0.747669 O\n0.261901 0.665222 0.247669 O\n0.761901 0.834778 0.752331 O\n0.566028 0.124825 0.112663 O\n0.066028 0.375175 0.887337 O\n0.433972 0.624825 0.387337 O\n0.933972 0.875175 0.612663 O\n0.885544 0.303291 0.188152 O\n0.385544 0.196709 0.811848 O\n0.114456 0.803291 0.311848 O\n0.614456 0.696709 0.688152 O\n0.710038 0.263970 0.044924 O\n0.210038 0.236030 0.955076 O\n0.289962 0.763970 0.455076 O\n0.789962 0.736030 0.544924 O\n0.348170 0.141990 0.260386 O\n0.848170 0.358010 0.739614 O\n0.651830 0.641990 0.239614 O\n0.151830 0.858010 0.760386 O\n0.399931 0.914771 0.172043 O\n0.899931 0.585229 0.827957 O\n0.600069 0.414771 0.327957 O\n0.100069 0.085229 0.672043 O\n0.731078 0.928358 0.182505 O\n0.231078 0.571642 0.817495 O\n0.268922 0.428358 0.317495 O\n0.768922 0.071642 0.682505 O\n0.420925 0.779929 0.071608 O\n0.920925 0.720071 0.928392 O\n0.579075 0.279929 0.428392 O\n0.079075 0.220071 0.571608 O\n0.759124 0.794140 0.081873 O\n0.259124 0.705860 0.918127 O\n0.240876 0.294140 0.418127 O\n0.740876 0.205860 0.581873 O\n0.451398 0.042916 0.957542 O\n0.951398 0.457084 0.042458 O\n0.548602 0.542916 0.542458 O\n0.048602 0.957084 0.457542 O\n0.060651 0.990013 0.136506 O\n0.560651 0.509987 0.863494 O\n0.939349 0.490013 0.363494 O\n0.439349 0.009987 0.636506 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn",
"density": 1.8359915553278563,
"density_atomic": 0.09547721676092456,
"volume": 1508.213214473739,
"volume_molar": 6.307411301147865,
"formula_full": "Sn4 H64 C16 N12 O48",
"formula_reduced": "SnH16C4(NO4)3",
"formula_anonymous": "AB3C4D12E16",
"energy": -876.01330151,
"energy_per_atom": -6.083425704930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -838.70530151,
"band_gap": 0.2623999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9390624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.737000Z",
"spacegroup": 19
},
{
"id": "mp-1099678",
"created_at": "2022-09-04T14:41:32.609741Z",
"structure_string": "Sr24 Ca8 Co24 Cu8 O80\n1.0\n0.025250 -0.007872 10.895994\n11.113458 0.020572 0.026670\n-5.540725 15.573648 -5.471699\nSr Ca Co Cu O\n24 8 24 8 80\ndirect\n0.309144 0.058898 0.611646 Sr\n0.306836 0.559083 0.612988 Sr\n0.808677 0.058246 0.610398 Sr\n0.806167 0.556667 0.613677 Sr\n0.191608 0.439447 0.387461 Sr\n0.195981 0.444064 0.891107 Sr\n0.196326 0.939029 0.388601 Sr\n0.694648 0.438697 0.388447 Sr\n0.696272 0.443865 0.890361 Sr\n0.697753 0.938157 0.387489 Sr\n0.697496 0.941194 0.890475 Sr\n0.055709 0.299038 0.110699 Sr\n0.059831 0.299107 0.612241 Sr\n0.058351 0.802243 0.614278 Sr\n0.558467 0.306277 0.611234 Sr\n0.553654 0.795889 0.110597 Sr\n0.555481 0.801199 0.610235 Sr\n0.446962 0.198810 0.385924 Sr\n0.446594 0.200255 0.891928 Sr\n0.442485 0.702381 0.385326 Sr\n0.444400 0.696539 0.891097 Sr\n0.945313 0.195774 0.386694 Sr\n0.946405 0.203184 0.891057 Sr\n0.944818 0.698500 0.386766 Sr\n0.303996 0.060911 0.105701 Ca\n0.302801 0.561669 0.104248 Ca\n0.805677 0.065210 0.105367 Ca\n0.799802 0.561642 0.106220 Ca\n0.201590 0.936059 0.895320 Ca\n0.060591 0.791586 0.106752 Ca\n0.551263 0.293826 0.106456 Ca\n0.957551 0.705771 0.894394 Ca\n0.005573 0.998752 0.998951 Co\n0.006465 0.000842 0.505220 Co\n0.003547 0.502947 0.001221 Co\n0.001609 0.499726 0.502685 Co\n0.504571 0.000314 0.000753 Co\n0.501752 0.000862 0.496245 Co\n0.504333 0.499855 0.002840 Co\n0.501241 0.500436 0.498884 Co\n0.253837 0.249608 0.999409 Co\n0.254360 0.252277 0.503580 Co\n0.255323 0.751945 0.004099 Co\n0.253670 0.752387 0.505763 Co\n0.755631 0.255453 0.007032 Co\n0.757350 0.251891 0.506344 Co\n0.755847 0.749555 0.001091 Co\n0.755408 0.751546 0.505746 Co\n0.104871 0.087618 0.243949 Co\n0.105760 0.595010 0.245170 Co\n0.608165 0.093861 0.244330 Co\n0.612299 0.093930 0.747424 Co\n0.604391 0.585751 0.242552 Co\n0.359031 0.406442 0.245504 Co\n0.855276 0.404975 0.248022 Co\n0.862111 0.903906 0.244643 Co\n0.113329 0.095011 0.755574 Cu\n0.110818 0.601662 0.750710 Cu\n0.618115 0.603875 0.753189 Cu\n0.366516 0.402444 0.754941 Cu\n0.353150 0.906600 0.247172 Cu\n0.365153 0.903301 0.754908 Cu\n0.867255 0.404499 0.753952 Cu\n0.864997 0.902977 0.752937 Cu\n0.123144 0.116482 0.495940 O\n0.123793 0.114369 0.992209 O\n0.117035 0.617513 0.493858 O\n0.121392 0.626378 0.993430 O\n0.627039 0.125455 0.495564 O\n0.627137 0.127102 0.997991 O\n0.616271 0.620637 0.494354 O\n0.623801 0.620813 0.994463 O\n0.133741 0.379817 0.010725 O\n0.129780 0.371720 0.503965 O\n0.137821 0.878488 0.012948 O\n0.131497 0.873485 0.505089 O\n0.633006 0.380527 0.015233 O\n0.630022 0.376034 0.504705 O\n0.644056 0.877171 0.012049 O\n0.630888 0.873442 0.501713 O\n0.374141 0.128716 0.495430 O\n0.370922 0.117431 0.993448 O\n0.364989 0.627943 0.491831 O\n0.372006 0.617836 0.995247 O\n0.876964 0.116009 0.492421 O\n0.871625 0.122062 0.992015 O\n0.868625 0.621848 0.494755 O\n0.876594 0.631982 0.996426 O\n0.387186 0.382889 0.017090 O\n0.379709 0.384262 0.502613 O\n0.380105 0.881475 0.008842 O\n0.384485 0.886220 0.506382 O\n0.878597 0.387727 0.011116 O\n0.878124 0.373479 0.502286 O\n0.892401 0.887910 0.011602 O\n0.885153 0.880476 0.504793 O\n0.089897 0.092361 0.138421 O\n0.078293 0.083050 0.640756 O\n0.085587 0.596747 0.137443 O\n0.067980 0.579803 0.631455 O\n0.581776 0.093164 0.136223 O\n0.577804 0.087375 0.636885 O\n0.581186 0.585162 0.133082 O\n0.573042 0.587142 0.637839 O\n0.438739 0.412569 0.356007 O\n0.441122 0.414985 0.871185 O\n0.440679 0.924742 0.367211 O\n0.447656 0.912458 0.870262 O\n0.933981 0.417112 0.361692 O\n0.939641 0.416676 0.868535 O\n0.941172 0.908694 0.353705 O\n0.948429 0.905999 0.867084 O\n0.333875 0.286322 0.141039 O\n0.327075 0.301995 0.639566 O\n0.324885 0.788598 0.135874 O\n0.323569 0.800461 0.637913 O\n0.839021 0.287436 0.145285 O\n0.831887 0.304489 0.638312 O\n0.838763 0.786633 0.140590 O\n0.823364 0.799979 0.636112 O\n0.183893 0.193796 0.353761 O\n0.191123 0.207756 0.867355 O\n0.182037 0.699206 0.354005 O\n0.186672 0.708792 0.864870 O\n0.681347 0.194311 0.352051 O\n0.684241 0.203142 0.852621 O\n0.683658 0.693273 0.350460 O\n0.699097 0.703160 0.867399 O\n0.436841 0.054689 0.239141 O\n0.450228 0.053460 0.751562 O\n0.426132 0.561879 0.238845 O\n0.454625 0.553992 0.753266 O\n0.927725 0.060937 0.238717 O\n0.941682 0.059905 0.752296 O\n0.926804 0.557371 0.239825 O\n0.949349 0.565630 0.759893 O\n0.186195 0.440670 0.247751 O\n0.201884 0.453294 0.751617 O\n0.176410 0.929634 0.241859 O\n0.198244 0.942890 0.761049 O\n0.675439 0.426008 0.241095 O\n0.700940 0.446016 0.750610 O\n0.689374 0.941187 0.246424 O\n0.692192 0.943876 0.750496 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.952066846541946,
"density_atomic": 0.07632786775594362,
"volume": 1886.59796524693,
"volume_molar": 7.889832294615696,
"formula_full": "Sr24 Ca8 Co24 Cu8 O80",
"formula_reduced": "Sr3CaCo3CuO10",
"formula_anonymous": "ABC3D3E10",
"energy": -952.503904,
"energy_per_atom": -6.614610444444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -858.231904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1763396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.170000Z",
"spacegroup": 1
},
{
"id": "mp-1076163",
"created_at": "2022-09-04T14:39:46.028983Z",
"structure_string": "Sr16 Ca16 Mn28 Fe4 O80\n1.0\n-0.008200 -0.009132 10.991612\n11.122315 0.002637 -0.008376\n-5.552790 15.878424 -5.504274\nSr Ca Mn Fe O\n16 16 28 4 80\ndirect\n0.309017 0.559749 0.610644 Sr\n0.807055 0.056769 0.608240 Sr\n0.809793 0.558583 0.610965 Sr\n0.195991 0.439735 0.386864 Sr\n0.200271 0.442766 0.892584 Sr\n0.697073 0.439796 0.387189 Sr\n0.697877 0.938465 0.386362 Sr\n0.700974 0.940499 0.893065 Sr\n0.059971 0.299536 0.609620 Sr\n0.060068 0.802061 0.609507 Sr\n0.559432 0.301507 0.610575 Sr\n0.558763 0.801011 0.609413 Sr\n0.446523 0.197280 0.386968 Sr\n0.450127 0.200542 0.890307 Sr\n0.947600 0.196026 0.386518 Sr\n0.949441 0.200126 0.891741 Sr\n0.305276 0.064631 0.106486 Ca\n0.306638 0.057975 0.603343 Ca\n0.307386 0.564129 0.108030 Ca\n0.804000 0.062917 0.105445 Ca\n0.806630 0.562608 0.107822 Ca\n0.201108 0.936818 0.391965 Ca\n0.202339 0.938919 0.897399 Ca\n0.702425 0.440359 0.897786 Ca\n0.055484 0.291959 0.106650 Ca\n0.055598 0.792814 0.106500 Ca\n0.554437 0.293207 0.105628 Ca\n0.554853 0.792084 0.104896 Ca\n0.448823 0.704387 0.392668 Ca\n0.450675 0.707466 0.896527 Ca\n0.950851 0.704873 0.392279 Ca\n0.951801 0.707914 0.898261 Ca\n0.004747 0.998274 0.497797 Mn\n0.002630 0.499879 0.498048 Mn\n0.502259 0.998449 0.497598 Mn\n0.507095 0.501731 0.002626 Mn\n0.502126 0.499267 0.497446 Mn\n0.257768 0.252235 0.003415 Mn\n0.253155 0.247953 0.498142 Mn\n0.257272 0.752394 0.002890 Mn\n0.252605 0.749330 0.496988 Mn\n0.757595 0.253974 0.004859 Mn\n0.752936 0.249272 0.498484 Mn\n0.752764 0.747704 0.496413 Mn\n0.106564 0.088734 0.244713 Mn\n0.116291 0.093539 0.752666 Mn\n0.107670 0.600214 0.246170 Mn\n0.113944 0.603647 0.754896 Mn\n0.605208 0.089680 0.242675 Mn\n0.607748 0.098842 0.749891 Mn\n0.605530 0.594231 0.245545 Mn\n0.612886 0.597606 0.756964 Mn\n0.355487 0.407539 0.245822 Mn\n0.366110 0.406067 0.753939 Mn\n0.352754 0.897749 0.245751 Mn\n0.360059 0.903011 0.753107 Mn\n0.856747 0.408193 0.246686 Mn\n0.861507 0.411469 0.757861 Mn\n0.859896 0.895294 0.243414 Mn\n0.866973 0.900882 0.752977 Mn\n0.008605 0.000910 0.003781 Fe\n0.007107 0.501683 0.003615 Fe\n0.506041 0.001348 0.002946 Fe\n0.756619 0.749256 0.002149 Fe\n0.127938 0.118188 0.492779 O\n0.129940 0.122051 0.994405 O\n0.120813 0.623730 0.489574 O\n0.126477 0.627806 0.993354 O\n0.624322 0.122011 0.493876 O\n0.629507 0.127412 0.997316 O\n0.622055 0.623332 0.491250 O\n0.624185 0.618793 0.991376 O\n0.139210 0.380148 0.015915 O\n0.129798 0.376381 0.503837 O\n0.137013 0.878809 0.011849 O\n0.131679 0.877057 0.500646 O\n0.639608 0.382761 0.015605 O\n0.628896 0.376448 0.502166 O\n0.633240 0.877560 0.013013 O\n0.626101 0.872208 0.499186 O\n0.371152 0.116111 0.491533 O\n0.373083 0.120740 0.992968 O\n0.375521 0.623595 0.491898 O\n0.378120 0.626465 0.993697 O\n0.877018 0.121274 0.495740 O\n0.878249 0.122887 0.997220 O\n0.875548 0.622299 0.491582 O\n0.874551 0.616797 0.990031 O\n0.387871 0.386268 0.015567 O\n0.379100 0.376760 0.503064 O\n0.383275 0.882920 0.013408 O\n0.378500 0.879409 0.504108 O\n0.884465 0.381701 0.013722 O\n0.879099 0.376981 0.502558 O\n0.888451 0.882148 0.014277 O\n0.880664 0.874210 0.500503 O\n0.088207 0.091296 0.134476 O\n0.084976 0.075839 0.638012 O\n0.078450 0.595078 0.132172 O\n0.071734 0.583022 0.637793 O\n0.578705 0.093517 0.132117 O\n0.574014 0.079142 0.634454 O\n0.578369 0.596949 0.134919 O\n0.575573 0.580507 0.641247 O\n0.431794 0.417654 0.359212 O\n0.445141 0.414670 0.868248 O\n0.433376 0.912675 0.360557 O\n0.446666 0.914896 0.869444 O\n0.933285 0.417081 0.359942 O\n0.946457 0.414342 0.870744 O\n0.938308 0.913581 0.358948 O\n0.948303 0.911691 0.869509 O\n0.337403 0.292849 0.137869 O\n0.329230 0.300287 0.639155 O\n0.326861 0.788427 0.133294 O\n0.319742 0.802915 0.637979 O\n0.836029 0.294471 0.137736 O\n0.825657 0.312977 0.642664 O\n0.832623 0.784101 0.132250 O\n0.824453 0.805400 0.637148 O\n0.182081 0.190625 0.358648 O\n0.192786 0.204428 0.864951 O\n0.190995 0.699026 0.360715 O\n0.201543 0.710524 0.870257 O\n0.682970 0.186034 0.357787 O\n0.685869 0.207136 0.865062 O\n0.691474 0.689821 0.359684 O\n0.699026 0.704670 0.869586 O\n0.426938 0.059239 0.239795 O\n0.428131 0.065542 0.743907 O\n0.427628 0.578125 0.248378 O\n0.437857 0.580330 0.760099 O\n0.927544 0.062243 0.238174 O\n0.941668 0.065667 0.750908 O\n0.928717 0.576286 0.248519 O\n0.938323 0.578639 0.762040 O\n0.176226 0.428224 0.239624 O\n0.190350 0.439162 0.752040 O\n0.175404 0.919347 0.247028 O\n0.187110 0.928176 0.760670 O\n0.675153 0.425108 0.239045 O\n0.684861 0.431294 0.760845 O\n0.681163 0.923739 0.238585 O\n0.692378 0.940119 0.753224 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.3505626016456445,
"density_atomic": 0.07419726697305304,
"volume": 1940.7722935711083,
"volume_molar": 8.116391621523096,
"formula_full": "Sr16 Ca16 Mn28 Fe4 O80",
"formula_reduced": "Sr4Ca4Mn7FeO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1108.68111948,
"energy_per_atom": -7.699174440833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.99311948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.550264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.578000Z",
"spacegroup": 1
},
{
"id": "mp-686208",
"created_at": "2022-09-04T14:39:45.707999Z",
"structure_string": "Li80 Si16 N48\n1.0\n8.170761 0.000000 0.000000\n-2.711363 7.733805 0.000000\n-2.617100 -3.817809 20.118530\nLi Si N\n80 16 48\ndirect\n0.058088 0.593475 0.920405 Li\n0.120505 0.091533 0.922324 Li\n0.334837 0.794476 0.922014 Li\n0.442615 0.712778 0.829002 Li\n0.407108 0.945386 0.586742 Li\n0.296948 0.576419 0.644010 Li\n0.376425 0.352125 0.906335 Li\n0.501365 0.966913 0.760457 Li\n0.600239 0.632445 0.925035 Li\n0.422066 0.159182 0.823914 Li\n0.731064 0.925845 0.846029 Li\n0.698073 0.119807 0.587409 Li\n0.766828 0.747167 0.753307 Li\n0.586656 0.281801 0.664463 Li\n0.647711 0.438834 0.839120 Li\n0.850916 0.107177 0.687766 Li\n0.772016 0.018202 0.480907 Li\n0.650079 0.903189 0.318098 Li\n0.744359 0.289538 0.253302 Li\n0.703678 0.684117 0.579229 Li\n0.826942 0.324144 0.422624 Li\n0.867458 0.843161 0.928118 Li\n0.080993 0.592652 0.431874 Li\n0.730821 0.240975 0.765443 Li\n0.816743 0.822278 0.401326 Li\n0.800287 0.348668 0.914494 Li\n0.800627 0.568406 0.663620 Li\n0.994449 0.000397 0.756780 Li\n0.908776 0.945145 0.584920 Li\n0.893513 0.655892 0.840313 Li\n0.750154 0.504921 0.495464 Li\n0.032253 0.251658 0.487182 Li\n0.027885 0.475553 0.259763 Li\n0.049596 0.832834 0.668805 Li\n0.949543 0.498311 0.746285 Li\n0.934714 0.180374 0.843640 Li\n0.963318 0.774002 0.493370 Li\n0.913262 0.629325 0.341058 Li\n0.066235 0.047301 0.404810 Li\n0.187545 0.445766 0.357088 Li\n0.106127 0.384074 0.158449 Li\n0.970039 0.236651 0.980889 Li\n0.033806 0.015722 0.243846 Li\n0.149625 0.641316 0.086283 Li\n0.137891 0.711342 0.579052 Li\n0.329353 0.334881 0.429252 Li\n0.224930 0.714599 0.734126 Li\n0.141169 0.887822 0.330432 Li\n0.090802 0.356066 0.680078 Li\n0.333740 0.045729 0.680916 Li\n0.086114 0.830861 0.157765 Li\n0.226085 0.975598 0.495392 Li\n0.237912 0.283984 0.252852 Li\n0.373075 0.597273 0.154226 Li\n0.375305 0.163469 0.334680 Li\n0.305989 0.830571 0.411018 Li\n0.228658 0.221632 0.747981 Li\n0.314205 0.097904 0.172110 Li\n0.235453 0.949218 0.001294 Li\n0.439855 0.410082 0.081722 Li\n0.518761 0.781092 0.011023 Li\n0.260568 0.520369 0.514152 Li\n0.402779 0.907519 0.094826 Li\n0.497032 0.042545 0.250617 Li\n0.662689 0.675433 0.089323 Li\n0.568747 0.060439 0.398222 Li\n0.473661 0.445739 0.591606 Li\n0.655425 0.392637 0.343801 Li\n0.429458 0.680724 0.343489 Li\n0.563446 0.302407 0.162699 Li\n0.454652 0.230634 0.993492 Li\n0.708640 0.485682 0.996472 Li\n0.616160 0.149947 0.070728 Li\n0.578538 0.574118 0.417074 Li\n0.602787 0.857050 0.180231 Li\n0.881888 0.380854 0.064839 Li\n0.975194 0.712127 0.007274 Li\n0.803796 0.765442 0.260033 Li\n0.761622 0.008676 0.006446 Li\n0.904481 0.901935 0.081834 Li\n0.579711 0.067179 0.914136 Si\n0.518467 0.225169 0.503594 Si\n0.481947 0.492159 0.737059 Si\n0.591038 0.831576 0.662925 Si\n0.933059 0.413964 0.579821 Si\n0.848026 0.563356 0.167485 Si\n0.925208 0.180840 0.330109 Si\n0.269857 0.750222 0.244473 Si\n0.173441 0.898559 0.831913 Si\n0.197584 0.183997 0.591009 Si\n0.172309 0.445449 0.828700 Si\n0.158096 0.167452 0.073547 Si\n0.263316 0.503814 0.994641 Si\n0.522729 0.509006 0.253058 Si\n0.511852 0.771115 0.500714 Si\n0.841693 0.114130 0.163405 Si\n0.340610 0.042689 0.903335 N\n0.139869 0.378872 0.910286 N\n0.388443 0.444682 0.812255 N\n0.584551 0.043048 0.673617 N\n0.689528 0.365081 0.574530 N\n0.489524 0.709681 0.726189 N\n0.591805 0.861523 0.919050 N\n0.457105 0.708884 0.582030 N\n0.691310 0.481350 0.746028 N\n0.723632 0.772220 0.498021 N\n0.699722 0.220554 0.986714 N\n0.817118 0.585937 0.920797 N\n0.806399 0.836960 0.667816 N\n0.658922 0.140847 0.843753 N\n0.022716 0.707510 0.236699 N\n0.920342 0.392819 0.337372 N\n0.831192 0.080921 0.393688 N\n0.979807 0.210283 0.582875 N\n0.967856 0.913529 0.839854 N\n0.799187 0.054385 0.244435 N\n0.235304 0.967071 0.758960 N\n0.015304 0.286714 0.765943 N\n0.066106 0.821410 0.414922 N\n0.064364 0.122709 0.153298 N\n0.042678 0.564388 0.653091 N\n0.164892 0.965274 0.591157 N\n0.165151 0.664796 0.829814 N\n0.140446 0.180065 0.332228 N\n0.995718 0.490647 0.509833 N\n0.015733 0.017207 0.007673 N\n0.306553 0.249307 0.521753 N\n0.169782 0.391452 0.063274 N\n0.301611 0.538965 0.242810 N\n0.245236 0.710220 0.005445 N\n0.561254 0.303110 0.431069 N\n0.357101 0.616572 0.436423 N\n0.369538 0.156035 0.083251 N\n0.487780 0.286490 0.251479 N\n0.385820 0.895449 0.317755 N\n0.508882 0.999324 0.500658 N\n0.335317 0.333782 0.665754 N\n0.331944 0.829349 0.174671 N\n0.476038 0.506830 0.000234 N\n0.629807 0.574200 0.180428 N\n0.894460 0.635905 0.094815 N\n0.686996 0.954299 0.100683 N\n0.653632 0.645482 0.324372 N\n0.837434 0.336854 0.164882 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Li",
"Si",
"N"
],
"chemical_system": "Li-N-Si",
"density": 2.190394384744106,
"density_atomic": 0.11326885809699568,
"volume": 1271.3114833089276,
"volume_molar": 5.3166782654796885,
"formula_full": "Li80 Si16 N48",
"formula_reduced": "Li5SiN3",
"formula_anonymous": "AB3C5",
"energy": -768.0113609399999,
"energy_per_atom": -5.333412228749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.68336094,
"band_gap": 2.1598,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.178000Z",
"spacegroup": 1
},
{
"id": "mp-1099653",
"created_at": "2022-09-04T14:39:36.037773Z",
"structure_string": "Sr8 Ca24 Fe4 Co28 O80\n1.0\n-0.005044 -0.001664 10.707882\n11.188928 0.005784 -0.004448\n-5.584059 15.341254 -5.354696\nSr Ca Fe Co O\n8 24 4 28 80\ndirect\n0.307801 0.563553 0.607630 Sr\n0.806330 0.061999 0.610210 Sr\n0.198462 0.439246 0.893653 Sr\n0.052959 0.291173 0.607770 Sr\n0.056414 0.799387 0.610493 Sr\n0.561442 0.297682 0.609689 Sr\n0.451113 0.204306 0.891568 Sr\n0.941332 0.199400 0.383657 Sr\n0.305448 0.063880 0.110429 Ca\n0.304958 0.059673 0.604839 Ca\n0.306745 0.570320 0.111831 Ca\n0.805455 0.067532 0.107577 Ca\n0.803798 0.566002 0.110483 Ca\n0.803268 0.566227 0.606867 Ca\n0.197914 0.433646 0.387981 Ca\n0.197154 0.926482 0.389177 Ca\n0.195934 0.933334 0.895720 Ca\n0.696605 0.436360 0.390662 Ca\n0.699061 0.430543 0.895642 Ca\n0.692662 0.935694 0.389015 Ca\n0.697938 0.938720 0.892212 Ca\n0.053367 0.291320 0.110567 Ca\n0.059675 0.792867 0.110520 Ca\n0.556899 0.294543 0.111921 Ca\n0.552756 0.795176 0.110822 Ca\n0.555314 0.795527 0.607016 Ca\n0.449362 0.207571 0.388155 Ca\n0.445085 0.707005 0.389447 Ca\n0.442933 0.714728 0.895498 Ca\n0.943191 0.206124 0.893330 Ca\n0.946880 0.703138 0.388704 Ca\n0.949352 0.709155 0.894742 Ca\n0.102092 0.594581 0.749175 Fe\n0.615526 0.600019 0.755544 Fe\n0.363100 0.412600 0.751989 Fe\n0.361947 0.909906 0.751776 Fe\n0.007299 0.000287 0.002417 Co\n-0.000923 0.992628 0.491260 Co\n0.007218 0.502081 0.005541 Co\n0.000519 0.498619 0.495009 Co\n0.507099 0.001192 0.002941 Co\n0.503020 0.998406 0.495453 Co\n0.507661 0.503492 0.003622 Co\n0.505532 0.499398 0.494987 Co\n0.255931 0.251375 0.004806 Co\n0.253839 0.244449 0.493884 Co\n0.256787 0.752995 0.003534 Co\n0.254922 0.747113 0.497336 Co\n0.758730 0.252704 0.006633 Co\n0.748982 0.248895 0.490878 Co\n0.756298 0.751556 0.000687 Co\n0.749927 0.746798 0.492925 Co\n0.110215 0.089681 0.246892 Co\n0.109414 0.091825 0.755676 Co\n0.107081 0.591998 0.248354 Co\n0.605953 0.094247 0.249778 Co\n0.608864 0.091324 0.747725 Co\n0.607964 0.594850 0.249268 Co\n0.356891 0.405954 0.248535 Co\n0.358752 0.906372 0.251202 Co\n0.857857 0.409305 0.249804 Co\n0.857798 0.408315 0.753298 Co\n0.856981 0.901105 0.245768 Co\n0.857014 0.902221 0.752996 Co\n0.121479 0.108592 0.488469 O\n0.127817 0.125943 0.991755 O\n0.122667 0.614861 0.481641 O\n0.123941 0.626130 0.991395 O\n0.616598 0.123242 0.480789 O\n0.629483 0.125889 0.994380 O\n0.620236 0.618645 0.485002 O\n0.630040 0.631208 0.989942 O\n0.130282 0.386593 0.016981 O\n0.137267 0.366097 0.502820 O\n0.136521 0.883504 0.015324 O\n0.134979 0.872553 0.505197 O\n0.639695 0.385949 0.018194 O\n0.639219 0.382600 0.508109 O\n0.634673 0.888902 0.016340 O\n0.632340 0.871297 0.506028 O\n0.365240 0.119736 0.483888 O\n0.379081 0.110822 0.993623 O\n0.372040 0.618394 0.482993 O\n0.379219 0.624007 0.994404 O\n0.864141 0.115682 0.483778 O\n0.874097 0.113372 0.988243 O\n0.866987 0.620794 0.483253 O\n0.877789 0.609816 0.989662 O\n0.381066 0.378483 0.017263 O\n0.387043 0.380629 0.502527 O\n0.387518 0.883477 0.017521 O\n0.382075 0.880774 0.508410 O\n0.884659 0.379031 0.015129 O\n0.879078 0.383957 0.508657 O\n0.885972 0.877489 0.015768 O\n0.881061 0.880246 0.500814 O\n0.090887 0.102769 0.141558 O\n0.083710 0.086147 0.644689 O\n0.088035 0.603195 0.141476 O\n0.076296 0.591909 0.635622 O\n0.589693 0.106499 0.144915 O\n0.581240 0.090361 0.637765 O\n0.588881 0.605986 0.143008 O\n0.588244 0.601220 0.640893 O\n0.444705 0.398545 0.356014 O\n0.451423 0.404579 0.862677 O\n0.442766 0.898306 0.358185 O\n0.456534 0.902115 0.863020 O\n0.945066 0.407084 0.357909 O\n0.941739 0.394828 0.858672 O\n0.945068 0.896773 0.354888 O\n0.946729 0.895496 0.860453 O\n0.335538 0.287199 0.142172 O\n0.334394 0.289298 0.640786 O\n0.339621 0.789379 0.145700 O\n0.336169 0.793773 0.639426 O\n0.842689 0.288982 0.145036 O\n0.828258 0.300078 0.643036 O\n0.837075 0.784626 0.139306 O\n0.829882 0.793319 0.642650 O\n0.192552 0.207718 0.354381 O\n0.192781 0.206706 0.863858 O\n0.194516 0.706163 0.354502 O\n0.199027 0.714750 0.858163 O\n0.686355 0.211198 0.359543 O\n0.692858 0.207631 0.855217 O\n0.692616 0.711877 0.354833 O\n0.707762 0.721246 0.864858 O\n0.424791 0.066744 0.249299 O\n0.424265 0.065658 0.743967 O\n0.425580 0.567026 0.249336 O\n0.434964 0.575849 0.758218 O\n0.925931 0.056019 0.239795 O\n0.929933 0.065494 0.758721 O\n0.924642 0.569114 0.248203 O\n0.922568 0.572168 0.752331 O\n0.174490 0.431454 0.248274 O\n0.182238 0.439867 0.750303 O\n0.176153 0.929478 0.249691 O\n0.185817 0.934996 0.760546 O\n0.675465 0.433473 0.249554 O\n0.679419 0.440820 0.760159 O\n0.677342 0.934911 0.249645 O\n0.673090 0.929859 0.750925 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.3506186709937795,
"density_atomic": 0.07833421092236038,
"volume": 1838.277277634457,
"volume_molar": 7.687753140155763,
"formula_full": "Sr8 Ca24 Fe4 Co28 O80",
"formula_reduced": "Sr2Ca6FeCo7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1003.68815924,
"energy_per_atom": -6.970056661388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -893.84015924,
"band_gap": 0.0405000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.499000Z",
"spacegroup": 1
},
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.2564714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.6730124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-1076473",
"created_at": "2022-09-04T14:40:37.468196Z",
"structure_string": "Ba4 Sr28 Mn4 Fe28 O80\n1.0\n-0.003408 0.016031 11.267288\n11.524766 -0.005972 -0.003581\n-5.768710 15.907649 -5.609495\nBa Sr Mn Fe O\n4 28 4 28 80\ndirect\n0.308469 0.062646 0.114201 Ba\n0.308218 0.561780 0.113533 Ba\n0.807401 0.063064 0.114160 Ba\n0.056434 0.800998 0.113230 Ba\n0.305928 0.061695 0.608987 Sr\n0.306508 0.559767 0.608219 Sr\n0.806306 0.063725 0.608703 Sr\n0.805777 0.561688 0.108831 Sr\n0.806924 0.561989 0.608223 Sr\n0.197896 0.436953 0.391790 Sr\n0.197309 0.436831 0.889481 Sr\n0.197817 0.937467 0.392937 Sr\n0.197800 0.937600 0.890881 Sr\n0.697164 0.436576 0.391191 Sr\n0.697354 0.437400 0.889429 Sr\n0.697425 0.936982 0.391396 Sr\n0.697996 0.938536 0.891532 Sr\n0.054976 0.297544 0.108114 Sr\n0.056626 0.297270 0.609620 Sr\n0.055414 0.795751 0.607859 Sr\n0.555900 0.296903 0.108215 Sr\n0.557775 0.298142 0.609717 Sr\n0.557335 0.794438 0.108436 Sr\n0.556406 0.796191 0.607633 Sr\n0.448033 0.206385 0.393958 Sr\n0.447417 0.202647 0.890094 Sr\n0.448563 0.705473 0.393442 Sr\n0.448482 0.700750 0.890591 Sr\n0.948813 0.206448 0.393411 Sr\n0.946801 0.204570 0.889882 Sr\n0.947789 0.704659 0.391898 Sr\n0.947791 0.702622 0.890285 Sr\n0.110310 0.594740 0.749249 Mn\n0.609001 0.597793 0.749185 Mn\n0.360854 0.404640 0.749499 Mn\n0.359875 0.902757 0.749372 Mn\n0.000784 0.997990 0.993897 Fe\n0.003850 0.000100 0.499863 Fe\n0.000838 0.496850 0.995593 Fe\n0.004489 0.500351 0.501101 Fe\n0.501103 0.998140 0.995757 Fe\n0.504287 0.000337 0.499918 Fe\n0.502743 0.497707 0.996050 Fe\n0.504502 0.500311 0.501327 Fe\n0.252603 0.248773 0.996815 Fe\n0.254729 0.251019 0.501651 Fe\n0.252001 0.746869 0.994446 Fe\n0.253870 0.750287 0.500505 Fe\n0.753349 0.250980 0.998628 Fe\n0.754741 0.250260 0.500456 Fe\n0.749860 0.745790 0.994637 Fe\n0.754442 0.749820 0.499587 Fe\n0.110898 0.095088 0.253867 Fe\n0.107689 0.087277 0.749478 Fe\n0.105746 0.589195 0.251030 Fe\n0.610517 0.092191 0.252332 Fe\n0.608553 0.090237 0.749684 Fe\n0.611513 0.591417 0.252145 Fe\n0.358683 0.409493 0.252247 Fe\n0.363153 0.910527 0.254013 Fe\n0.857471 0.411105 0.250555 Fe\n0.858275 0.410866 0.749435 Fe\n0.857253 0.906823 0.252258 Fe\n0.857065 0.909420 0.749190 Fe\n0.124503 0.121475 0.491672 O\n0.121847 0.122102 0.988989 O\n0.124703 0.622283 0.492088 O\n0.122194 0.619804 0.988447 O\n0.625168 0.122067 0.492078 O\n0.622510 0.123366 0.989817 O\n0.624958 0.622631 0.492555 O\n0.624779 0.621547 0.992296 O\n0.128498 0.373121 0.003849 O\n0.132364 0.377699 0.507525 O\n0.128933 0.875667 0.001682 O\n0.132775 0.878323 0.508374 O\n0.632659 0.378065 0.007198 O\n0.633487 0.377266 0.508162 O\n0.627833 0.874409 0.004163 O\n0.633841 0.878124 0.509254 O\n0.375052 0.119575 0.492535 O\n0.373795 0.119933 0.989773 O\n0.374603 0.620601 0.492373 O\n0.375679 0.620018 0.991084 O\n0.874829 0.119250 0.491930 O\n0.874129 0.120012 0.989148 O\n0.874456 0.619692 0.491511 O\n0.871230 0.615720 0.989471 O\n0.383360 0.376252 0.004773 O\n0.382893 0.380729 0.508100 O\n0.382231 0.876280 0.003791 O\n0.383380 0.881174 0.508814 O\n0.881596 0.379180 0.006381 O\n0.882692 0.380124 0.508184 O\n0.877728 0.877106 0.001004 O\n0.883516 0.880951 0.509321 O\n0.076328 0.096357 0.142446 O\n0.082192 0.095704 0.641088 O\n0.073856 0.586878 0.139753 O\n0.075542 0.586634 0.635448 O\n0.576268 0.097747 0.142033 O\n0.581550 0.096507 0.640696 O\n0.583139 0.596243 0.142672 O\n0.574736 0.587468 0.635263 O\n0.440479 0.401847 0.360381 O\n0.441251 0.412981 0.864133 O\n0.443695 0.901418 0.362053 O\n0.438478 0.913094 0.862586 O\n0.940754 0.403548 0.358868 O\n0.941117 0.404292 0.858994 O\n0.940217 0.901616 0.361088 O\n0.939841 0.904155 0.858421 O\n0.331300 0.305091 0.139747 O\n0.325708 0.297898 0.635010 O\n0.333536 0.805666 0.141554 O\n0.325126 0.799333 0.636335 O\n0.830967 0.303298 0.139024 O\n0.832273 0.294733 0.640026 O\n0.825028 0.795745 0.141117 O\n0.830937 0.793978 0.640509 O\n0.193027 0.210356 0.361529 O\n0.190786 0.203948 0.858034 O\n0.190867 0.705636 0.359324 O\n0.190354 0.700188 0.862959 O\n0.694708 0.207302 0.360703 O\n0.690119 0.205681 0.858778 O\n0.694267 0.707269 0.361129 O\n0.687716 0.700554 0.863413 O\n0.447538 0.060139 0.260139 O\n0.440699 0.054635 0.749379 O\n0.446799 0.558842 0.259289 O\n0.439523 0.562416 0.749192 O\n0.946558 0.055244 0.258634 O\n0.936175 0.058868 0.749338 O\n0.935519 0.561675 0.251787 O\n0.934074 0.561485 0.749288 O\n0.187191 0.440666 0.250720 O\n0.190282 0.442677 0.749608 O\n0.198105 0.951682 0.258310 O\n0.183382 0.936174 0.749396 O\n0.687048 0.439950 0.250355 O\n0.691188 0.442151 0.749604 O\n0.687452 0.941569 0.250231 O\n0.686189 0.939472 0.749623 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.874836226602177,
"density_atomic": 0.0696897191965022,
"volume": 2066.3019116774904,
"volume_molar": 8.641361781096483,
"formula_full": "Ba4 Sr28 Mn4 Fe28 O80",
"formula_reduced": "BaSr7MnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1065.68949318,
"energy_per_atom": -7.400621480416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.88949318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6592772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.813000Z",
"spacegroup": 1
},
{
"id": "mp-1218826",
"created_at": "2022-09-04T14:40:26.224888Z",
"structure_string": "Sr14 Mg16 P24 O90\n1.0\n21.723749 5.921288 0.000000\n-21.723749 5.921288 0.000000\n0.000000 0.014004 7.306644\nSr Mg P O\n14 16 24 90\ndirect\n0.066667 0.510968 0.254269 Sr\n0.399266 0.177296 0.252949 Sr\n0.735626 0.846225 0.251605 Sr\n0.489032 0.933333 0.745731 Sr\n0.822704 0.600734 0.747051 Sr\n0.153775 0.264374 0.748395 Sr\n0.600734 0.822704 0.747051 Sr\n0.933333 0.489032 0.745731 Sr\n0.264374 0.153775 0.748395 Sr\n0.177296 0.399266 0.252949 Sr\n0.510968 0.066667 0.254269 Sr\n0.846225 0.735626 0.251605 Sr\n0.333402 0.666598 0.000000 Sr\n0.666598 0.333402 0.000000 Sr\n0.443878 0.556122 0.000000 Mg\n0.775740 0.224260 0.000000 Mg\n0.108944 0.891056 0.000000 Mg\n0.444828 0.555172 0.500000 Mg\n0.778210 0.221790 0.500000 Mg\n0.110390 0.889610 0.500000 Mg\n0.224260 0.775740 0.000000 Mg\n0.556122 0.443878 0.000000 Mg\n0.891056 0.108944 0.000000 Mg\n0.221790 0.778210 0.500000 Mg\n0.555172 0.444828 0.500000 Mg\n0.889610 0.110390 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333380 0.666620 0.500000 Mg\n0.666620 0.333380 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.644098 0.977415 0.031056 P\n0.977415 0.644098 0.031056 P\n0.300111 0.300111 0.033044 P\n0.022585 0.355902 0.968944 P\n0.355902 0.022585 0.968944 P\n0.699889 0.699889 0.966956 P\n0.633994 0.966977 0.464533 P\n0.966977 0.633994 0.464533 P\n0.299704 0.299704 0.466449 P\n0.033023 0.366006 0.535467 P\n0.366006 0.033023 0.535467 P\n0.700296 0.700296 0.533551 P\n0.339655 0.801553 0.259392 P\n0.673008 0.468552 0.258885 P\n0.007410 0.133938 0.250133 P\n0.198447 0.660345 0.740608 P\n0.531448 0.326992 0.741115 P\n0.866062 0.992590 0.749867 P\n0.326992 0.531448 0.741115 P\n0.660345 0.198447 0.740608 P\n0.992590 0.866062 0.749867 P\n0.468552 0.673008 0.258885 P\n0.801553 0.339655 0.259392 P\n0.133938 0.007410 0.250133 P\n0.305030 0.705337 0.281479 O\n0.638045 0.372048 0.281534 O\n0.976499 0.039544 0.249888 O\n0.294663 0.694970 0.718521 O\n0.627952 0.361955 0.718466 O\n0.960456 0.023501 0.750112 O\n0.361955 0.627952 0.718466 O\n0.694970 0.294663 0.718521 O\n0.023501 0.960456 0.750112 O\n0.372048 0.638045 0.281534 O\n0.705337 0.305030 0.281479 O\n0.039544 0.976499 0.249888 O\n0.617421 0.950694 0.246791 O\n0.950694 0.617421 0.246791 O\n0.284177 0.284177 0.249784 O\n0.049306 0.382579 0.753209 O\n0.382579 0.049306 0.753209 O\n0.715823 0.715823 0.750216 O\n0.931540 0.324452 0.016405 O\n0.264414 0.990423 0.016296 O\n0.607090 0.665774 0.021436 O\n0.675548 0.068460 0.983595 O\n0.009577 0.735586 0.983704 O\n0.334226 0.392910 0.978564 O\n0.940249 0.331646 0.479563 O\n0.273041 0.998585 0.479971 O\n0.607501 0.665826 0.479011 O\n0.668354 0.059751 0.520437 O\n0.001415 0.726959 0.520029 O\n0.334174 0.392499 0.520989 O\n0.735586 0.009577 0.983704 O\n0.068460 0.675548 0.983595 O\n0.392910 0.334226 0.978564 O\n0.990423 0.264414 0.016296 O\n0.324452 0.931540 0.016405 O\n0.665774 0.607090 0.021436 O\n0.726959 0.001415 0.520029 O\n0.059751 0.668354 0.520437 O\n0.392499 0.334174 0.520989 O\n0.998585 0.273041 0.479971 O\n0.331646 0.940249 0.479563 O\n0.665826 0.607501 0.479011 O\n0.403318 0.553627 0.251971 O\n0.735987 0.220296 0.253350 O\n0.066960 0.887001 0.251322 O\n0.446373 0.596682 0.748029 O\n0.779704 0.264013 0.746650 O\n0.112999 0.933040 0.748678 O\n0.264013 0.779704 0.746650 O\n0.596682 0.446373 0.748029 O\n0.933040 0.112999 0.748678 O\n0.220296 0.735987 0.253350 O\n0.553627 0.403318 0.251971 O\n0.887001 0.066960 0.251322 O\n0.530368 0.863606 0.933374 O\n0.863606 0.530368 0.933374 O\n0.179825 0.179825 0.952934 O\n0.136394 0.469632 0.066626 O\n0.469632 0.136394 0.066626 O\n0.820175 0.820175 0.047066 O\n0.514015 0.847221 0.544053 O\n0.847221 0.514015 0.544053 O\n0.179464 0.179464 0.547390 O\n0.152779 0.485985 0.455947 O\n0.485985 0.152779 0.455947 O\n0.820536 0.820536 0.452610 O\n0.400616 0.868664 0.076975 O\n0.734158 0.535509 0.076772 O\n0.069929 0.208386 0.075194 O\n0.131336 0.599384 0.923025 O\n0.464491 0.265842 0.923228 O\n0.791614 0.930071 0.924806 O\n0.406458 0.883113 0.425333 O\n0.739665 0.549877 0.425317 O\n0.070198 0.208462 0.424488 O\n0.116887 0.593542 0.574667 O\n0.450123 0.260335 0.574683 O\n0.791538 0.929802 0.575512 O\n0.265842 0.464491 0.923228 O\n0.599384 0.131336 0.923025 O\n0.930071 0.791614 0.924806 O\n0.535509 0.734158 0.076772 O\n0.868664 0.400616 0.076975 O\n0.208386 0.069929 0.075194 O\n0.260335 0.450123 0.574683 O\n0.593542 0.116887 0.574667 O\n0.929802 0.791538 0.575512 O\n0.549877 0.739665 0.425317 O\n0.883113 0.406458 0.425333 O\n0.208462 0.070198 0.424488 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sr",
"density": 3.355871661029591,
"density_atomic": 0.07660614135789101,
"volume": 1879.744853970078,
"volume_molar": 7.861172294092677,
"formula_full": "Sr14 Mg16 P24 O90",
"formula_reduced": "Sr7Mg8(P4O15)3",
"formula_anonymous": "A7B8C12D45",
"energy": -1075.8963483,
"energy_per_atom": -7.47150241875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.0663483,
"band_gap": 5.1094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1298129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.561000Z",
"spacegroup": 12
},
{
"id": "mp-1201949",
"created_at": "2022-09-04T14:40:38.344298Z",
"structure_string": "B80 H64\n1.0\n-6.752036 6.752036 15.654380\n6.752036 -6.752036 15.654380\n6.752036 6.752036 -15.654380\nB H\n80 64\ndirect\n0.982769 0.788765 0.883306 B\n0.482769 0.599463 0.194003 B\n0.038765 0.732769 0.383306 B\n0.538765 0.155460 0.305997 B\n0.767231 0.461235 0.616694 B\n0.267231 0.650537 0.305997 B\n0.711235 0.517231 0.116694 B\n0.211235 0.094540 0.194003 B\n0.405460 0.288765 0.805997 B\n0.905460 0.099463 0.116694 B\n0.849463 0.232769 0.694003 B\n0.349463 0.655460 0.616694 B\n0.344540 0.961235 0.694003 B\n0.844540 0.150537 0.383306 B\n0.900537 0.017231 0.805997 B\n0.400537 0.594540 0.883306 B\n0.835955 0.774908 0.773536 B\n0.335955 0.562419 0.061047 B\n0.024908 0.585955 0.273536 B\n0.524908 0.251372 0.438953 B\n0.914045 0.475092 0.726464 B\n0.414045 0.687581 0.438953 B\n0.725092 0.664045 0.226464 B\n0.225092 0.998628 0.061047 B\n0.501372 0.274908 0.938953 B\n0.001372 0.062419 0.226464 B\n0.812419 0.085955 0.561047 B\n0.312419 0.751372 0.726464 B\n0.248628 0.975092 0.561047 B\n0.748628 0.187581 0.273536 B\n0.937581 0.164045 0.938953 B\n0.437581 0.498628 0.773536 B\n0.917670 0.691426 0.810439 B\n0.417670 0.607231 0.226244 B\n0.941426 0.667670 0.310439 B\n0.441426 0.130987 0.273756 B\n0.832330 0.558574 0.689561 B\n0.332330 0.642769 0.273756 B\n0.808574 0.582330 0.189561 B\n0.308574 0.119013 0.226244 B\n0.380987 0.191426 0.773756 B\n0.880987 0.107231 0.189561 B\n0.857231 0.167670 0.726244 B\n0.357231 0.630987 0.689561 B\n0.369013 0.058574 0.726244 B\n0.869013 0.142769 0.310439 B\n0.892769 0.082330 0.773756 B\n0.392769 0.619013 0.810439 B\n0.045043 0.692264 0.901603 B\n0.545043 0.643440 0.352778 B\n0.942264 0.795043 0.401603 B\n0.442264 0.040661 0.147222 B\n0.704957 0.557736 0.598397 B\n0.204957 0.606560 0.147222 B\n0.807736 0.454957 0.098397 B\n0.307736 0.209339 0.352778 B\n0.290661 0.192264 0.647222 B\n0.790661 0.143440 0.098397 B\n0.893440 0.295043 0.852778 B\n0.393440 0.540661 0.598397 B\n0.459339 0.057736 0.852778 B\n0.959339 0.106560 0.401603 B\n0.856560 0.954957 0.647222 B\n0.356560 0.709339 0.901603 B\n0.777266 0.662891 0.691663 B\n0.277266 0.585603 0.114375 B\n0.912891 0.527266 0.191663 B\n0.412891 0.221228 0.385625 B\n0.972734 0.587109 0.808337 B\n0.472734 0.664397 0.385625 B\n0.837109 0.722734 0.308337 B\n0.337109 0.028772 0.114375 B\n0.471228 0.162891 0.885625 B\n0.971228 0.085603 0.308337 B\n0.835603 0.027266 0.614375 B\n0.335603 0.721228 0.808337 B\n0.278772 0.087109 0.614375 B\n0.778772 0.164397 0.191663 B\n0.914397 0.222734 0.885625 B\n0.414397 0.528772 0.691663 B\n0.031506 0.858861 0.934871 H\n0.531506 0.596635 0.172645 H\n0.108861 0.781506 0.434871 H\n0.608861 0.173990 0.327355 H\n0.718494 0.391139 0.565129 H\n0.218494 0.653365 0.327355 H\n0.641139 0.468494 0.065129 H\n0.141139 0.076010 0.172645 H\n0.423990 0.358861 0.827355 H\n0.923990 0.096635 0.065129 H\n0.846635 0.281506 0.672645 H\n0.346635 0.673990 0.565129 H\n0.326010 0.891139 0.672645 H\n0.826010 0.153365 0.434871 H\n0.903365 0.968494 0.827355 H\n0.403365 0.576010 0.934871 H\n0.806117 0.754656 0.674652 H\n0.306117 0.631465 0.051461 H\n0.004656 0.556117 0.174652 H\n0.504656 0.330004 0.448539 H\n0.943883 0.495344 0.825348 H\n0.443883 0.618535 0.448539 H\n0.745344 0.693883 0.325348 H\n0.245344 0.919996 0.051461 H\n0.580004 0.254656 0.948539 H\n0.080004 0.131465 0.325348 H\n0.881465 0.056117 0.551461 H\n0.381465 0.830004 0.825348 H\n0.169996 0.995344 0.551461 H\n0.669996 0.118535 0.174652 H\n0.868535 0.193883 0.948539 H\n0.368535 0.419996 0.674652 H\n0.009484 0.969334 0.151507 H\n0.509484 0.357978 0.040150 H\n0.219334 0.759484 0.651507 H\n0.719334 0.067827 0.459850 H\n0.740516 0.280666 0.348493 H\n0.240516 0.892022 0.459850 H\n0.530666 0.490516 0.848493 H\n0.030666 0.182173 0.040150 H\n0.317827 0.469334 0.959850 H\n0.817827 0.857978 0.848493 H\n0.607978 0.259484 0.540150 H\n0.107978 0.567827 0.348493 H\n0.432173 0.780666 0.540150 H\n0.932173 0.392022 0.651507 H\n0.142022 0.990516 0.959850 H\n0.642022 0.682173 0.151507 H\n0.140831 0.707076 0.982196 H\n0.640831 0.658635 0.433756 H\n0.957076 0.890831 0.482196 H\n0.457076 0.974879 0.066244 H\n0.609169 0.542924 0.517804 H\n0.109169 0.591365 0.066244 H\n0.792924 0.359169 0.017804 H\n0.292924 0.275121 0.433756 H\n0.224879 0.207076 0.566244 H\n0.724879 0.158635 0.017804 H\n0.908635 0.390831 0.933756 H\n0.408635 0.474879 0.517804 H\n0.525121 0.042924 0.933756 H\n0.025121 0.091365 0.482196 H\n0.841365 0.859169 0.566244 H\n0.341365 0.775121 0.982196 H\n",
"nsites": 144,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.5406060124006684,
"density_atomic": 0.050442561319546456,
"volume": 2854.7321197228757,
"volume_molar": 11.938610178516894,
"formula_full": "B80 H64",
"formula_reduced": "B5H4",
"formula_anonymous": "A4B5",
"energy": -726.61571271,
"energy_per_atom": -5.0459424493750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.15971271,
"band_gap": 2.8736,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.401000Z",
"spacegroup": 142
}
]
}