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{
"count": 146323,
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"results": [
{
"id": "mp-1183021",
"created_at": "2022-09-04T14:47:30.128094Z",
"structure_string": "Al22 P24 O96\n1.0\n7.115225 4.107977 14.243106\n-7.115148 4.108003 14.243060\n0.000061 -8.215900 14.243060\nAl P O\n22 24 96\ndirect\n0.749961 0.123494 0.376547 Al\n0.123495 0.376547 0.749961 Al\n0.376546 0.749962 0.123495 Al\n0.249961 0.876547 0.623494 Al\n0.876546 0.623495 0.249962 Al\n0.623495 0.249961 0.876547 Al\n0.805146 0.465789 0.136128 Al\n0.465788 0.136128 0.805147 Al\n0.136129 0.805145 0.465788 Al\n0.305146 0.636128 0.965789 Al\n0.636129 0.965788 0.305145 Al\n0.965788 0.305147 0.636128 Al\n0.194806 0.534266 0.863866 Al\n0.534266 0.863866 0.194806 Al\n0.863866 0.194807 0.534265 Al\n0.694806 0.363866 0.034266 Al\n0.363866 0.034265 0.694807 Al\n0.034266 0.694806 0.363866 Al\n0.114061 0.114085 0.114091 Al\n0.614061 0.614091 0.614085 Al\n0.885927 0.885902 0.885895 Al\n0.385927 0.385895 0.385902 Al\n0.903261 0.238771 0.296610 P\n0.238767 0.296603 0.903271 P\n0.296603 0.903269 0.238767 P\n0.403261 0.796610 0.738771 P\n0.796603 0.738767 0.403269 P\n0.738767 0.403271 0.796603 P\n0.096642 0.761261 0.703519 P\n0.761260 0.703508 0.096650 P\n0.703527 0.096633 0.761264 P\n0.596642 0.203519 0.261261 P\n0.203527 0.261264 0.596633 P\n0.261260 0.596650 0.203508 P\n0.933227 0.328984 0.985799 P\n0.328978 0.985801 0.933233 P\n0.985796 0.933230 0.328986 P\n0.433227 0.485799 0.828984 P\n0.485796 0.828986 0.433230 P\n0.828978 0.433233 0.485801 P\n0.066696 0.671131 0.014125 P\n0.671147 0.014116 0.066684 P\n0.014121 0.066683 0.671144 P\n0.566696 0.514125 0.171131 P\n0.514121 0.171144 0.566683 P\n0.171147 0.566684 0.514116 P\n0.813964 0.208938 0.324833 O\n0.208937 0.324832 0.813963 O\n0.324833 0.813965 0.208936 O\n0.313964 0.824833 0.708938 O\n0.824833 0.708936 0.313965 O\n0.708937 0.313963 0.824832 O\n0.186026 0.791073 0.675159 O\n0.791074 0.675162 0.186024 O\n0.675158 0.186027 0.791077 O\n0.686026 0.175159 0.291073 O\n0.175158 0.291077 0.686027 O\n0.291074 0.686024 0.175162 O\n0.860366 0.369279 0.242770 O\n0.369276 0.242765 0.860371 O\n0.242768 0.860369 0.369276 O\n0.360366 0.742770 0.869279 O\n0.742768 0.869276 0.360369 O\n0.869276 0.360371 0.742765 O\n0.139668 0.630772 0.757169 O\n0.630776 0.757173 0.139663 O\n0.757170 0.139668 0.630773 O\n0.639668 0.257169 0.130772 O\n0.257170 0.130773 0.639668 O\n0.130776 0.639663 0.257173 O\n0.018634 0.188056 0.215042 O\n0.188049 0.215040 0.018639 O\n0.215038 0.018637 0.188050 O\n0.518634 0.715042 0.688056 O\n0.715038 0.688050 0.518637 O\n0.688049 0.518639 0.715040 O\n0.981460 0.811880 0.784931 O\n0.811897 0.784947 0.981436 O\n0.784934 0.981459 0.811888 O\n0.481460 0.284931 0.311880 O\n0.284934 0.311888 0.481459 O\n0.311897 0.481436 0.284947 O\n0.915210 0.194802 0.404299 O\n0.194802 0.404296 0.915211 O\n0.404297 0.915212 0.194801 O\n0.415210 0.904300 0.694802 O\n0.904297 0.694801 0.415212 O\n0.694802 0.415211 0.904296 O\n0.084804 0.805190 0.595707 O\n0.805190 0.595711 0.084801 O\n0.595708 0.084802 0.805191 O\n0.584804 0.095707 0.305190 O\n0.095708 0.305191 0.584802 O\n0.305190 0.584801 0.095711 O\n0.891210 0.414646 0.029085 O\n0.414646 0.029087 0.891208 O\n0.029085 0.891207 0.414646 O\n0.391210 0.529085 0.914646 O\n0.529085 0.914646 0.391207 O\n0.914646 0.391208 0.529087 O\n0.108797 0.585371 0.970929 O\n0.585371 0.970929 0.108796 O\n0.970928 0.108798 0.585369 O\n0.608797 0.470929 0.085371 O\n0.470928 0.085369 0.608798 O\n0.085371 0.608796 0.470929 O\n0.015428 0.213560 0.036250 O\n0.213556 0.036255 0.015433 O\n0.036249 0.015430 0.213558 O\n0.515428 0.536250 0.713560 O\n0.536250 0.713558 0.515430 O\n0.713556 0.515433 0.536255 O\n0.984607 0.786392 0.963774 O\n0.786385 0.963773 0.984610 O\n0.963781 0.984613 0.786380 O\n0.484607 0.463774 0.286392 O\n0.463781 0.286380 0.484613 O\n0.286385 0.484610 0.463773 O\n0.989529 0.379868 0.856223 O\n0.379864 0.856227 0.989530 O\n0.856225 0.989528 0.379868 O\n0.489529 0.356223 0.879868 O\n0.356225 0.879868 0.489528 O\n0.879864 0.489530 0.356227 O\n0.010525 0.620122 0.143751 O\n0.620125 0.143749 0.010522 O\n0.143751 0.010527 0.620121 O\n0.510525 0.643751 0.120122 O\n0.643751 0.120121 0.510527 O\n0.120125 0.510522 0.643749 O\n0.832581 0.313338 0.017526 O\n0.313335 0.017528 0.832582 O\n0.017527 0.832579 0.313339 O\n0.332581 0.517526 0.813338 O\n0.517527 0.813339 0.332579 O\n0.813335 0.332582 0.517528 O\n0.167423 0.686653 0.982466 O\n0.686652 0.982465 0.167422 O\n0.982465 0.167428 0.686651 O\n0.667423 0.482466 0.186653 O\n0.482465 0.186651 0.667428 O\n0.186652 0.667422 0.482465 O\n",
"nsites": 142,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9098652493883668,
"density_atomic": 0.056848691914215876,
"volume": 2497.8587056018214,
"volume_molar": 10.59327938290533,
"formula_full": "Al22 P24 O96",
"formula_reduced": "Al11(PO4)12",
"formula_anonymous": "A11B12C48",
"energy": -1110.13038104,
"energy_per_atom": -7.817819584788732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.17838104,
"band_gap": 0.062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.9773862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.069000Z",
"spacegroup": 167
},
{
"id": "mp-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.081102568521628,
"density_atomic": 0.08201795388730035,
"volume": 1828.8678623477094,
"volume_molar": 7.342466465665473,
"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
"formula_anonymous": "A2B2C14D14E43",
"energy": -1150.34790483,
"energy_per_atom": -7.6689860322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.56190483,
"band_gap": 0.0616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
},
{
"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",
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"energy": -1140.01327488,
"energy_per_atom": -7.916758853333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1045.02127488,
"band_gap": 0.0005000000000001,
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"is_magnetic": true,
"total_magnetization": 103.7012633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.503000Z",
"spacegroup": 1
},
{
"id": "mp-1076759",
"created_at": "2022-09-04T14:45:36.947014Z",
"structure_string": "La16 Sm16 Co32 O80\n1.0\n-0.002196 -0.000614 10.838647\n11.550995 -0.004700 -0.002433\n-5.780748 15.513634 -5.418796\nLa Sm Co O\n16 16 32 80\ndirect\n0.306999 0.065195 0.609385 La\n0.308786 0.568169 0.612200 La\n0.805643 0.065877 0.610129 La\n0.806109 0.567766 0.612589 La\n0.195355 0.433288 0.387373 La\n0.193986 0.437015 0.891062 La\n0.694218 0.433205 0.387584 La\n0.690949 0.931465 0.386194 La\n0.056826 0.293802 0.610424 La\n0.054922 0.795584 0.611709 La\n0.557834 0.295557 0.612339 La\n0.443547 0.203762 0.386628 La\n0.447013 0.205936 0.890099 La\n0.945059 0.204135 0.386379 La\n0.944035 0.205210 0.890116 La\n0.945106 0.706038 0.387381 La\n0.301033 0.068093 0.107956 Sm\n0.302375 0.568745 0.111774 Sm\n0.800362 0.065855 0.106833 Sm\n0.801469 0.568341 0.108587 Sm\n0.195356 0.929941 0.388525 Sm\n0.193576 0.931964 0.892896 Sm\n0.695181 0.435487 0.892227 Sm\n0.692550 0.930249 0.890594 Sm\n0.051615 0.291010 0.109181 Sm\n0.049553 0.792011 0.109695 Sm\n0.551521 0.291447 0.108807 Sm\n0.551344 0.790477 0.107904 Sm\n0.554019 0.791173 0.608955 Sm\n0.443679 0.709330 0.390779 Sm\n0.445775 0.710290 0.893285 Sm\n0.941554 0.711162 0.894051 Sm\n0.004834 0.999543 0.001473 Co\n0.004481 0.999329 0.497955 Co\n0.005737 0.501679 0.002222 Co\n0.004986 0.499746 0.499616 Co\n0.506062 0.999620 0.001315 Co\n0.504621 0.999133 0.499476 Co\n0.506421 0.501308 0.001844 Co\n0.504427 0.500004 0.498726 Co\n0.256307 0.251854 0.002161 Co\n0.254898 0.248422 0.498394 Co\n0.255632 0.751608 0.002196 Co\n0.255104 0.749439 0.499344 Co\n0.756127 0.250999 0.001687 Co\n0.754379 0.250023 0.499284 Co\n0.754184 0.749487 0.000706 Co\n0.753832 0.749418 0.499077 Co\n0.105022 0.089662 0.246687 Co\n0.109661 0.092585 0.752589 Co\n0.106872 0.593534 0.246678 Co\n0.108651 0.597920 0.753366 Co\n0.604432 0.090662 0.245517 Co\n0.608750 0.091629 0.751668 Co\n0.602643 0.592264 0.246461 Co\n0.608898 0.597755 0.753379 Co\n0.355230 0.407095 0.246941 Co\n0.361093 0.409738 0.752603 Co\n0.353214 0.903436 0.247141 Co\n0.360262 0.904933 0.752703 Co\n0.854914 0.404818 0.245516 Co\n0.857144 0.410509 0.753484 Co\n0.856685 0.904433 0.246074 Co\n0.855557 0.904650 0.752572 Co\n0.118961 0.114640 0.478693 O\n0.119496 0.118040 0.983450 O\n0.119016 0.618829 0.482138 O\n0.114579 0.622824 0.982048 O\n0.617907 0.118237 0.481862 O\n0.619455 0.117112 0.982475 O\n0.614744 0.621317 0.480794 O\n0.618738 0.620498 0.979378 O\n0.138665 0.384026 0.025495 O\n0.136679 0.380785 0.517307 O\n0.135916 0.881932 0.021367 O\n0.136564 0.880854 0.515199 O\n0.638309 0.383425 0.022810 O\n0.636811 0.382684 0.518077 O\n0.637573 0.876982 0.019716 O\n0.633615 0.878284 0.519036 O\n0.364060 0.107457 0.477787 O\n0.365357 0.109345 0.981677 O\n0.370794 0.616291 0.480828 O\n0.371014 0.615938 0.982940 O\n0.868173 0.113090 0.481366 O\n0.864399 0.107800 0.980694 O\n0.868202 0.613411 0.481982 O\n0.864122 0.613175 0.980542 O\n0.388799 0.392418 0.025134 O\n0.386510 0.386687 0.517796 O\n0.386933 0.889605 0.020894 O\n0.387767 0.882859 0.516201 O\n0.886275 0.391550 0.022239 O\n0.886489 0.386459 0.517746 O\n0.884083 0.886074 0.020176 O\n0.885807 0.885684 0.516343 O\n0.102172 0.115870 0.141706 O\n0.091527 0.110393 0.642292 O\n0.101836 0.617854 0.140890 O\n0.090798 0.614017 0.642505 O\n0.601708 0.115822 0.140478 O\n0.590313 0.112239 0.642145 O\n0.601146 0.617109 0.141126 O\n0.589473 0.614609 0.642069 O\n0.446888 0.387402 0.356945 O\n0.459446 0.388207 0.860270 O\n0.448080 0.886076 0.357842 O\n0.462128 0.884885 0.860211 O\n0.947045 0.388539 0.356639 O\n0.951416 0.387535 0.861163 O\n0.956290 0.887969 0.356005 O\n0.960195 0.885605 0.859987 O\n0.352999 0.275521 0.142140 O\n0.341483 0.280645 0.641856 O\n0.351464 0.774782 0.141550 O\n0.348801 0.781260 0.641842 O\n0.852012 0.273764 0.140414 O\n0.839304 0.282003 0.643150 O\n0.853658 0.774237 0.142126 O\n0.839513 0.779870 0.641505 O\n0.196939 0.220238 0.356595 O\n0.201601 0.224864 0.860312 O\n0.205116 0.720378 0.356764 O\n0.212160 0.725077 0.860346 O\n0.696283 0.218641 0.356747 O\n0.700456 0.225274 0.859616 O\n0.697591 0.719222 0.356988 O\n0.711628 0.725830 0.858127 O\n0.414530 0.066186 0.243715 O\n0.420115 0.068059 0.750737 O\n0.414735 0.574389 0.249771 O\n0.421974 0.576243 0.756368 O\n0.914473 0.067933 0.242937 O\n0.920005 0.066899 0.750508 O\n0.916691 0.568361 0.244206 O\n0.922300 0.575829 0.757285 O\n0.164749 0.426688 0.243738 O\n0.171733 0.433095 0.750990 O\n0.164865 0.925098 0.249038 O\n0.173682 0.930559 0.756753 O\n0.664601 0.426739 0.243797 O\n0.669423 0.433589 0.755798 O\n0.666177 0.925633 0.244065 O\n0.666266 0.925835 0.751257 O\n",
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"nelements": 4,
"elements": [
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"Sm",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sm",
"density": 6.664681664517533,
"density_atomic": 0.07415304034001831,
"volume": 1941.9298162247737,
"volume_molar": 8.121232430101749,
"formula_full": "La16 Sm16 Co32 O80",
"formula_reduced": "LaSmCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -1153.06065484,
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"is_stable": null,
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"band_gap": 0.5165000000000006,
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"updated_at": "2021-11-28T01:37:09.908000Z",
"spacegroup": 1
},
{
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{
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{
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{
"id": "mp-1076680",
"created_at": "2022-09-04T14:39:14.434742Z",
"structure_string": "Sr16 Ca16 Ti8 Mn24 O80\n1.0\n-0.004546 -0.011969 11.082246\n11.283434 0.002135 -0.004575\n-5.636247 15.608809 -5.555274\nSr Ca Ti Mn O\n16 16 8 24 80\ndirect\n0.309344 0.560740 0.610247 Sr\n0.807639 0.060284 0.608166 Sr\n0.809997 0.560045 0.609948 Sr\n0.196670 0.437056 0.388448 Sr\n0.192400 0.437383 0.889068 Sr\n0.697551 0.438950 0.387567 Sr\n0.699264 0.935817 0.386524 Sr\n0.695443 0.936205 0.888325 Sr\n0.060292 0.298799 0.609919 Sr\n0.060183 0.798951 0.609190 Sr\n0.558334 0.300248 0.609963 Sr\n0.559976 0.797094 0.610002 Sr\n0.446611 0.201159 0.386998 Sr\n0.440930 0.198891 0.886013 Sr\n0.947474 0.199418 0.388416 Sr\n0.948752 0.204883 0.889911 Sr\n0.300417 0.070893 0.109566 Ca\n0.305104 0.061294 0.605328 Ca\n0.304422 0.563467 0.112861 Ca\n0.803624 0.067376 0.108463 Ca\n0.802677 0.568619 0.114403 Ca\n0.194556 0.933310 0.391086 Ca\n0.196754 0.936645 0.892606 Ca\n0.698784 0.438372 0.894498 Ca\n0.055594 0.288191 0.109142 Ca\n0.051642 0.800369 0.112674 Ca\n0.548000 0.291058 0.108960 Ca\n0.554247 0.794311 0.109766 Ca\n0.447981 0.704269 0.391187 Ca\n0.443039 0.705542 0.891254 Ca\n0.947030 0.706933 0.392185 Ca\n0.943604 0.701900 0.893152 Ca\n0.003537 0.997866 0.998527 Ti\n0.006187 0.504834 0.009051 Ti\n0.501354 0.996586 0.000989 Ti\n0.503081 0.997610 0.497994 Ti\n0.503312 0.503051 0.001595 Ti\n0.253356 0.751854 0.004506 Ti\n0.751077 0.254132 0.002221 Ti\n0.755082 0.749358 0.001914 Ti\n0.006620 0.996803 0.498019 Mn\n0.004310 0.500765 0.498263 Mn\n0.503883 0.500841 0.498570 Mn\n0.255534 0.252139 0.001964 Mn\n0.254529 0.245951 0.499135 Mn\n0.255575 0.750165 0.498262 Mn\n0.753348 0.249235 0.497970 Mn\n0.755196 0.748028 0.497241 Mn\n0.105268 0.090968 0.246629 Mn\n0.113482 0.092282 0.750089 Mn\n0.109100 0.595981 0.249989 Mn\n0.115631 0.603281 0.754234 Mn\n0.604229 0.090851 0.242907 Mn\n0.607529 0.100748 0.749062 Mn\n0.609163 0.591923 0.246361 Mn\n0.612917 0.595721 0.754583 Mn\n0.355559 0.406845 0.248510 Mn\n0.366738 0.407054 0.752563 Mn\n0.356966 0.902081 0.247738 Mn\n0.360878 0.903668 0.749765 Mn\n0.856245 0.404814 0.246033 Mn\n0.858915 0.411169 0.756732 Mn\n0.862381 0.903296 0.245843 Mn\n0.865628 0.903594 0.750371 Mn\n0.127927 0.115790 0.490635 O\n0.123582 0.112577 0.993470 O\n0.121874 0.625428 0.485394 O\n0.124412 0.625957 0.988575 O\n0.622557 0.119835 0.490425 O\n0.628363 0.125438 0.993560 O\n0.621258 0.622676 0.487723 O\n0.629040 0.621346 0.987631 O\n0.131329 0.390532 0.015947 O\n0.134251 0.371733 0.504897 O\n0.142524 0.880616 0.018509 O\n0.137240 0.880200 0.506402 O\n0.642816 0.383368 0.019334 O\n0.630356 0.375498 0.502675 O\n0.641511 0.877964 0.016734 O\n0.630702 0.875770 0.504872 O\n0.370311 0.111824 0.486248 O\n0.378088 0.109297 0.990960 O\n0.375520 0.621324 0.488397 O\n0.379999 0.621030 0.987662 O\n0.876278 0.120739 0.494249 O\n0.877735 0.118194 0.993086 O\n0.873264 0.623703 0.488679 O\n0.876271 0.617633 0.987868 O\n0.394102 0.394037 0.017686 O\n0.380024 0.375360 0.503489 O\n0.392586 0.884362 0.018329 O\n0.383508 0.882694 0.509844 O\n0.887539 0.389444 0.017403 O\n0.879129 0.376195 0.503623 O\n0.891841 0.883675 0.017253 O\n0.884029 0.876879 0.504727 O\n0.082731 0.089642 0.132907 O\n0.080500 0.077818 0.632822 O\n0.080089 0.603235 0.128845 O\n0.072807 0.583012 0.632238 O\n0.584706 0.093199 0.128706 O\n0.574057 0.083656 0.625077 O\n0.586745 0.600251 0.127404 O\n0.572895 0.578530 0.630826 O\n0.434880 0.417684 0.364095 O\n0.461020 0.412461 0.877520 O\n0.445070 0.907047 0.369551 O\n0.454895 0.908287 0.876952 O\n0.934707 0.414790 0.361509 O\n0.944438 0.416287 0.872516 O\n0.948377 0.909397 0.367565 O\n0.954003 0.904009 0.876432 O\n0.335954 0.292464 0.137936 O\n0.326631 0.287814 0.630463 O\n0.332411 0.776056 0.126575 O\n0.320245 0.790801 0.627039 O\n0.836367 0.288641 0.130370 O\n0.825011 0.309433 0.641501 O\n0.836604 0.777737 0.126566 O\n0.823165 0.793939 0.627534 O\n0.184682 0.195614 0.361738 O\n0.190795 0.204808 0.864669 O\n0.203668 0.713773 0.369520 O\n0.207519 0.721206 0.877112 O\n0.682999 0.189185 0.358506 O\n0.699199 0.219103 0.878436 O\n0.698317 0.702424 0.367607 O\n0.711803 0.713662 0.876329 O\n0.422304 0.069299 0.238715 O\n0.420008 0.072049 0.744032 O\n0.422116 0.569177 0.247436 O\n0.432578 0.583034 0.759975 O\n0.923560 0.073192 0.239607 O\n0.938051 0.072436 0.751433 O\n0.922101 0.571336 0.249041 O\n0.934362 0.574029 0.761204 O\n0.171824 0.419056 0.239635 O\n0.185314 0.437647 0.752891 O\n0.170278 0.927966 0.247885 O\n0.181947 0.932568 0.760935 O\n0.672017 0.416554 0.238103 O\n0.682895 0.425924 0.760403 O\n0.674438 0.929041 0.239172 O\n0.686002 0.937646 0.752919 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.276086551791369,
"density_atomic": 0.07380079841802233,
"volume": 1951.1984028188353,
"volume_molar": 8.159994050320977,
"formula_full": "Sr16 Ca16 Ti8 Mn24 O80",
"formula_reduced": "Sr2Ca2TiMn3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1143.61706866,
"energy_per_atom": -7.941785199027779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.62506866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.6583931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 1
}
]
}