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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12148",
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"results": [
{
"id": "mp-1100247",
"created_at": "2022-09-04T14:40:08.751837Z",
"structure_string": "K20 Na12 Ta20 Nb12 O80\n1.0\n-0.005441 -0.018900 11.459687\n11.456509 -0.027884 -0.005735\n-5.763755 15.877305 -5.752392\nK Na Ta Nb O\n20 12 20 12 80\ndirect\n0.306568 0.056842 0.120218 K\n0.310394 0.557882 0.120581 K\n0.809209 0.059082 0.122360 K\n0.807724 0.559160 0.121061 K\n0.815230 0.572949 0.627631 K\n0.189537 0.941949 0.380047 K\n0.186405 0.925563 0.874727 K\n0.692046 0.443291 0.381924 K\n0.682239 0.422750 0.877704 K\n0.687337 0.938106 0.378761 K\n0.689103 0.924492 0.880797 K\n0.061276 0.310739 0.121954 K\n0.059035 0.810724 0.120872 K\n0.559398 0.313639 0.122373 K\n0.558117 0.809398 0.122511 K\n0.439524 0.187149 0.381342 K\n0.442669 0.689181 0.381277 K\n0.442253 0.705051 0.889753 K\n0.940218 0.690358 0.382006 K\n0.934781 0.693030 0.873017 K\n0.298854 0.076181 0.606672 Na\n0.301338 0.567342 0.601257 Na\n0.802338 0.066763 0.602268 Na\n0.195780 0.433463 0.383270 Na\n0.194660 0.427351 0.892261 Na\n0.049072 0.283819 0.606040 Na\n0.058113 0.798687 0.612738 Na\n0.552843 0.291859 0.609232 Na\n0.552048 0.787592 0.608420 Na\n0.441189 0.209621 0.895186 Na\n0.942023 0.193467 0.381707 Na\n0.946026 0.209475 0.898048 Na\n0.996986 0.998750 0.998658 Ta\n0.001278 0.000410 0.501689 Ta\n0.997429 0.497402 0.997624 Ta\n0.005542 0.503288 0.505919 Ta\n0.498902 0.000734 0.000920 Ta\n0.502153 0.001882 0.504222 Ta\n0.496635 0.499211 0.998089 Ta\n0.502651 0.499734 0.502725 Ta\n0.247124 0.246402 0.998307 Ta\n0.251570 0.254688 0.503635 Ta\n0.246254 0.746092 0.997554 Ta\n0.253799 0.752464 0.502870 Ta\n0.747849 0.246927 0.000270 Ta\n0.753894 0.251704 0.502312 Ta\n0.748722 0.746465 0.000050 Ta\n0.753571 0.754580 0.505249 Ta\n0.120188 0.118007 0.252430 Ta\n0.131113 0.616183 0.251032 Ta\n0.623954 0.112193 0.251925 Ta\n0.879527 0.388944 0.254100 Ta\n0.087504 0.088567 0.747015 Nb\n0.145762 0.562806 0.748872 Nb\n0.586055 0.075470 0.747540 Nb\n0.622729 0.618162 0.251671 Nb\n0.588763 0.577790 0.745708 Nb\n0.379230 0.379492 0.251523 Nb\n0.351237 0.427046 0.747271 Nb\n0.366680 0.877923 0.250397 Nb\n0.376344 0.928245 0.746798 Nb\n0.864096 0.388625 0.747957 Nb\n0.875935 0.877754 0.251282 Nb\n0.870757 0.933574 0.748911 Nb\n0.125822 0.128747 0.502922 O\n0.117133 0.120496 0.991516 O\n0.129870 0.628224 0.503733 O\n0.118309 0.617075 0.989701 O\n0.627773 0.126838 0.504163 O\n0.619713 0.122302 0.995716 O\n0.627790 0.628893 0.505703 O\n0.620737 0.620232 0.995617 O\n0.122026 0.372080 0.997476 O\n0.130765 0.381253 0.509235 O\n0.118800 0.871411 0.993965 O\n0.136196 0.883921 0.517407 O\n0.618718 0.368198 0.995084 O\n0.632603 0.378565 0.512461 O\n0.622975 0.874810 0.000122 O\n0.632510 0.884730 0.515402 O\n0.375889 0.129375 0.504632 O\n0.369805 0.119606 0.988814 O\n0.374560 0.624387 0.500438 O\n0.367435 0.618745 0.993243 O\n0.874837 0.123571 0.494934 O\n0.869786 0.121992 0.994294 O\n0.882527 0.629208 0.506717 O\n0.870686 0.617615 0.992554 O\n0.368290 0.369559 0.992100 O\n0.379001 0.380870 0.510283 O\n0.372531 0.876431 0.998844 O\n0.381539 0.881030 0.511960 O\n0.871921 0.369882 0.998724 O\n0.883805 0.378517 0.509332 O\n0.872377 0.870997 0.995933 O\n0.881340 0.882238 0.512117 O\n0.059472 0.067521 0.124366 O\n0.056767 0.088735 0.633965 O\n0.063457 0.567802 0.126131 O\n0.084387 0.579827 0.636717 O\n0.559427 0.068982 0.124983 O\n0.560991 0.089220 0.638328 O\n0.558025 0.562558 0.120784 O\n0.564425 0.577618 0.633030 O\n0.440005 0.429830 0.380434 O\n0.430489 0.435007 0.863970 O\n0.438393 0.934293 0.381664 O\n0.438272 0.926246 0.860645 O\n0.943142 0.430709 0.377711 O\n0.933664 0.413904 0.868840 O\n0.943902 0.928330 0.380872 O\n0.926483 0.935579 0.864580 O\n0.309502 0.302663 0.120049 O\n0.315018 0.309439 0.633030 O\n0.305007 0.805250 0.120615 O\n0.337724 0.801878 0.637749 O\n0.812496 0.307432 0.126386 O\n0.828772 0.290013 0.628925 O\n0.811500 0.804844 0.121432 O\n0.824828 0.813589 0.635984 O\n0.186653 0.201192 0.377860 O\n0.174880 0.188155 0.863312 O\n0.187906 0.697660 0.377833 O\n0.193093 0.685176 0.862452 O\n0.685949 0.197179 0.375860 O\n0.675765 0.176193 0.864584 O\n0.691094 0.698058 0.382236 O\n0.673348 0.675427 0.864213 O\n0.495134 0.008881 0.250654 O\n0.412334 0.101679 0.748829 O\n0.501294 0.498503 0.251663 O\n0.414587 0.584410 0.737258 O\n0.993770 0.017062 0.254619 O\n0.914702 0.103394 0.749113 O\n0.000091 0.505701 0.252955 O\n0.979734 0.511577 0.749221 O\n0.250984 0.506291 0.253205 O\n0.176075 0.390310 0.747939 O\n0.248306 0.013716 0.251717 O\n0.202016 0.957385 0.736923 O\n0.751053 0.493537 0.252653 O\n0.702077 0.442875 0.737619 O\n0.752769 0.011128 0.252793 O\n0.682589 0.932975 0.735620 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.641711372101421,
"density_atomic": 0.06918385639836841,
"volume": 2081.4104257333074,
"volume_molar": 8.704546224373267,
"formula_full": "K20 Na12 Ta20 Nb12 O80",
"formula_reduced": "K5Na3Ta5Nb3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1171.8434806,
"energy_per_atom": -8.137801948611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.8834806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3491055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.821000Z",
"spacegroup": 1
},
{
"id": "mp-1178138",
"created_at": "2022-09-04T14:40:16.939774Z",
"structure_string": "Li24 Mn14 V2 P24 O96\n1.0\n8.607701 -0.116354 0.005875\n-0.284176 12.330038 -0.000868\n0.011480 -0.001085 17.500803\nLi Mn V P O\n24 14 2 24 96\ndirect\n0.077832 0.695208 0.043472 Li\n0.081419 0.696341 0.542435 Li\n0.075619 0.761534 0.845924 Li\n0.077749 0.758714 0.349341 Li\n0.208308 0.174011 0.390731 Li\n0.211001 0.173994 0.888685 Li\n0.289669 0.324371 0.138994 Li\n0.291483 0.327279 0.640325 Li\n0.426493 0.741515 0.098100 Li\n0.419924 0.738028 0.597103 Li\n0.421285 0.803410 0.294675 Li\n0.418689 0.804849 0.791111 Li\n0.580403 0.198696 0.208988 Li\n0.581872 0.196342 0.707801 Li\n0.578712 0.263621 0.402626 Li\n0.582409 0.262842 0.902778 Li\n0.708503 0.671964 0.359848 Li\n0.706524 0.671261 0.858370 Li\n0.793508 0.830089 0.109068 Li\n0.791048 0.827326 0.608888 Li\n0.919924 0.236284 0.152140 Li\n0.919190 0.237806 0.652900 Li\n0.918368 0.303670 0.458040 Li\n0.919940 0.301478 0.958463 Li\n0.247838 0.601377 0.768878 Mn\n0.251236 0.898888 0.518989 Mn\n0.249413 0.108421 0.229619 Mn\n0.247880 0.110090 0.727858 Mn\n0.251330 0.391449 0.478660 Mn\n0.251591 0.389837 0.978433 Mn\n0.747299 0.609422 0.021194 Mn\n0.747714 0.609200 0.521494 Mn\n0.752691 0.890538 0.271762 Mn\n0.752168 0.890975 0.770579 Mn\n0.749311 0.101381 0.481107 Mn\n0.748844 0.100377 0.981123 Mn\n0.751009 0.399205 0.231451 Mn\n0.751473 0.399313 0.730489 Mn\n0.247419 0.606851 0.266260 V\n0.252773 0.892608 0.015951 V\n0.035409 0.492996 0.125155 P\n0.038325 0.496139 0.626859 P\n0.104350 0.854284 0.193335 P\n0.102510 0.861339 0.692008 P\n0.102526 0.151690 0.048327 P\n0.099761 0.157060 0.548650 P\n0.396976 0.347516 0.298577 P\n0.401101 0.344049 0.798449 P\n0.394915 0.644538 0.942341 P\n0.396833 0.640236 0.443001 P\n0.462834 0.004863 0.377459 P\n0.465082 0.005907 0.875028 P\n0.539357 0.996814 0.124353 P\n0.537873 0.996362 0.622659 P\n0.603065 0.361002 0.057929 P\n0.603121 0.360719 0.557902 P\n0.604933 0.657901 0.200325 P\n0.598951 0.656911 0.701187 P\n0.900090 0.843180 0.451611 P\n0.895801 0.841923 0.949936 P\n0.897520 0.138882 0.307714 P\n0.897734 0.138859 0.807951 P\n0.959661 0.503908 0.373947 P\n0.961240 0.502899 0.873154 P\n0.047661 0.433687 0.432432 O\n0.048934 0.431151 0.930994 O\n0.082879 0.849070 0.447525 O\n0.077410 0.848606 0.945789 O\n0.068359 0.595100 0.339875 O\n0.071572 0.594981 0.839653 O\n0.074914 0.164291 0.295760 O\n0.074605 0.165556 0.796439 O\n0.101998 0.574117 0.184288 O\n0.100354 0.578384 0.686978 O\n0.139424 0.823869 0.608022 O\n0.141260 0.819932 0.109209 O\n0.143362 0.976131 0.202779 O\n0.132869 0.985197 0.696118 O\n0.139504 0.248268 0.487441 O\n0.144437 0.242194 0.986638 O\n0.149941 0.192162 0.128670 O\n0.148499 0.196861 0.629037 O\n0.167470 0.432746 0.087171 O\n0.171859 0.437790 0.588723 O\n0.173385 0.046963 0.022947 O\n0.172021 0.054466 0.520768 O\n0.195554 0.786077 0.252472 O\n0.196396 0.800886 0.752597 O\n0.304273 0.713108 0.001554 O\n0.301951 0.700208 0.503691 O\n0.329105 0.446858 0.771140 O\n0.326368 0.452179 0.273000 O\n0.330609 0.064763 0.339710 O\n0.331765 0.064525 0.837063 O\n0.348585 0.306155 0.378747 O\n0.352547 0.305311 0.879200 O\n0.366760 0.516176 0.447320 O\n0.356286 0.522660 0.951884 O\n0.359127 0.677706 0.359474 O\n0.357845 0.678539 0.857887 O\n0.355865 0.257000 0.236973 O\n0.360540 0.253005 0.737274 O\n0.400062 0.924655 0.934665 O\n0.399581 0.922296 0.437019 O\n0.430112 0.905624 0.090831 O\n0.427660 0.904424 0.589048 O\n0.423413 0.651802 0.196088 O\n0.416102 0.651099 0.697374 O\n0.426160 0.334659 0.045859 O\n0.426382 0.334484 0.546845 O\n0.451698 0.068527 0.182808 O\n0.450079 0.066639 0.681206 O\n0.549645 0.934458 0.318742 O\n0.551821 0.935900 0.816179 O\n0.573678 0.666401 0.454308 O\n0.572203 0.666898 0.953256 O\n0.580073 0.351341 0.301955 O\n0.583765 0.348989 0.802076 O\n0.573445 0.096461 0.411162 O\n0.574143 0.097094 0.910025 O\n0.600849 0.078951 0.063682 O\n0.600122 0.078933 0.562858 O\n0.640802 0.748658 0.262566 O\n0.637575 0.748480 0.762139 O\n0.638503 0.324216 0.142147 O\n0.641219 0.323046 0.641918 O\n0.631805 0.485051 0.053269 O\n0.633463 0.484668 0.554585 O\n0.648497 0.696385 0.620856 O\n0.655582 0.698259 0.120343 O\n0.674881 0.940917 0.162905 O\n0.671179 0.937798 0.660543 O\n0.677889 0.555734 0.228410 O\n0.671507 0.554679 0.729639 O\n0.697433 0.300706 0.497101 O\n0.698756 0.300474 0.997919 O\n0.802960 0.199566 0.247497 O\n0.802880 0.198885 0.747563 O\n0.827438 0.945441 0.479779 O\n0.822292 0.943653 0.978902 O\n0.823876 0.559839 0.412337 O\n0.827935 0.561418 0.911529 O\n0.850816 0.803294 0.371317 O\n0.845403 0.801912 0.870069 O\n0.860414 0.750844 0.011968 O\n0.861277 0.751565 0.512717 O\n0.867384 0.015073 0.303846 O\n0.868200 0.014879 0.804051 O\n0.861847 0.176409 0.391833 O\n0.860981 0.176138 0.892153 O\n0.898391 0.421053 0.313631 O\n0.898706 0.421509 0.812819 O\n0.926866 0.832300 0.204428 O\n0.925401 0.835046 0.703351 O\n0.925685 0.402202 0.160246 O\n0.928696 0.404056 0.660843 O\n0.919518 0.147966 0.051490 O\n0.916939 0.151426 0.552515 O\n0.950514 0.566365 0.568693 O\n0.949373 0.563240 0.066351 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9662588199981146,
"density_atomic": 0.08616798486401617,
"volume": 1856.8381313837149,
"volume_molar": 6.988837872330065,
"formula_full": "Li24 Mn14 V2 P24 O96",
"formula_reduced": "Li12Mn7V(PO4)12",
"formula_anonymous": "AB7C12D12E48",
"energy": -1209.59093272,
"energy_per_atom": -7.559943329499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.88693272,
"band_gap": 0.5092000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.232000Z",
"spacegroup": 1
},
{
"id": "mp-1099682",
"created_at": "2022-09-04T14:44:15.785570Z",
"structure_string": "Ba4 Sr28 Ti32 O80\n1.0\n-0.011455 0.011024 11.314798\n11.283031 -0.007520 -0.011503\n-5.644471 15.839322 -5.636832\nBa Sr Ti O\n4 28 32 80\ndirect\n0.308179 0.060962 0.122202 Ba\n0.307212 0.562850 0.122015 Ba\n0.808145 0.062830 0.121440 Ba\n0.058013 0.809144 0.121682 Ba\n0.304643 0.057613 0.612563 Sr\n0.305662 0.562558 0.615014 Sr\n0.804679 0.062521 0.614546 Sr\n0.805819 0.556411 0.113497 Sr\n0.805644 0.560898 0.614883 Sr\n0.191366 0.440922 0.385389 Sr\n0.191830 0.441634 0.886025 Sr\n0.189992 0.938123 0.382639 Sr\n0.189970 0.938298 0.884378 Sr\n0.690468 0.442402 0.384652 Sr\n0.689441 0.438190 0.883012 Sr\n0.689548 0.938766 0.382881 Sr\n0.689825 0.938936 0.884548 Sr\n0.054238 0.306392 0.114165 Sr\n0.055765 0.304718 0.613593 Sr\n0.056281 0.803711 0.616145 Sr\n0.555791 0.308354 0.114565 Sr\n0.556996 0.303087 0.614202 Sr\n0.556400 0.804155 0.116269 Sr\n0.555894 0.803189 0.614771 Sr\n0.438289 0.190533 0.384378 Sr\n0.441090 0.194729 0.884930 Sr\n0.440280 0.695216 0.384571 Sr\n0.440478 0.696901 0.884036 Sr\n0.941896 0.196375 0.384396 Sr\n0.939084 0.195602 0.882861 Sr\n0.942319 0.695236 0.387516 Sr\n0.941534 0.696650 0.885189 Sr\n0.996484 0.000083 0.997628 Ti\n0.997901 0.999477 0.499439 Ti\n0.995963 0.498013 0.997745 Ti\n0.998739 0.500614 0.500887 Ti\n0.496628 0.999901 0.998449 Ti\n0.498288 0.998866 0.499437 Ti\n0.498257 0.499920 0.998886 Ti\n0.498758 0.498759 0.500160 Ti\n0.247435 0.249367 0.998543 Ti\n0.248100 0.249931 0.499442 Ti\n0.248447 0.750256 0.998813 Ti\n0.248353 0.749914 0.500159 Ti\n0.746927 0.250207 0.998311 Ti\n0.749118 0.250699 0.499468 Ti\n0.745896 0.748040 0.997896 Ti\n0.749248 0.750963 0.500504 Ti\n0.118786 0.115845 0.252629 Ti\n0.114369 0.109579 0.749100 Ti\n0.119380 0.611707 0.251628 Ti\n0.113320 0.611112 0.749748 Ti\n0.624286 0.112062 0.252197 Ti\n0.617444 0.110154 0.748794 Ti\n0.620279 0.612238 0.251676 Ti\n0.612446 0.612910 0.749040 Ti\n0.369613 0.388043 0.252104 Ti\n0.365065 0.389325 0.749005 Ti\n0.373228 0.887959 0.253306 Ti\n0.366513 0.889394 0.749448 Ti\n0.869867 0.393494 0.251487 Ti\n0.861949 0.388992 0.749119 Ti\n0.869748 0.882534 0.251666 Ti\n0.866449 0.887299 0.749238 Ti\n0.118273 0.120662 0.491236 O\n0.118793 0.122712 0.992658 O\n0.120711 0.622843 0.495557 O\n0.119510 0.620889 0.993037 O\n0.619223 0.121987 0.491837 O\n0.618983 0.123839 0.994228 O\n0.618354 0.620648 0.490984 O\n0.619067 0.620477 0.992726 O\n0.121167 0.373771 0.001585 O\n0.126944 0.379045 0.507647 O\n0.122922 0.875803 0.000785 O\n0.126370 0.878289 0.506164 O\n0.623813 0.376974 0.003241 O\n0.626704 0.378096 0.505863 O\n0.621627 0.874596 0.003517 O\n0.627021 0.878384 0.506565 O\n0.368874 0.120785 0.492836 O\n0.369832 0.123140 0.992770 O\n0.370211 0.621204 0.494295 O\n0.371888 0.623084 0.993832 O\n0.869968 0.121753 0.493411 O\n0.869622 0.124274 0.992729 O\n0.870316 0.622326 0.495224 O\n0.867209 0.619731 0.991847 O\n0.375653 0.375660 0.002881 O\n0.377867 0.378588 0.509442 O\n0.374973 0.875859 0.002121 O\n0.376617 0.877145 0.506745 O\n0.871751 0.375842 0.000654 O\n0.877581 0.378608 0.507271 O\n0.871616 0.875958 0.000982 O\n0.878760 0.879580 0.510362 O\n0.062346 0.080559 0.130746 O\n0.065718 0.084593 0.630018 O\n0.054851 0.568078 0.128368 O\n0.062632 0.580277 0.629432 O\n0.562100 0.081870 0.131428 O\n0.561091 0.081012 0.628440 O\n0.567911 0.576582 0.130397 O\n0.564878 0.581205 0.628885 O\n0.428824 0.413621 0.371142 O\n0.431284 0.418938 0.868428 O\n0.433800 0.917945 0.373273 O\n0.432549 0.923630 0.870022 O\n0.933285 0.423821 0.372067 O\n0.932458 0.421329 0.868573 O\n0.929512 0.914136 0.371872 O\n0.930300 0.922562 0.869214 O\n0.312790 0.305593 0.129995 O\n0.310305 0.294035 0.630012 O\n0.316411 0.808727 0.130138 O\n0.310686 0.799433 0.629105 O\n0.813106 0.311104 0.128707 O\n0.811868 0.299196 0.628475 O\n0.809667 0.796492 0.130015 O\n0.808239 0.796509 0.629188 O\n0.184430 0.207783 0.372793 O\n0.182016 0.200554 0.867995 O\n0.182075 0.698664 0.372411 O\n0.183123 0.697283 0.869675 O\n0.688736 0.207229 0.370583 O\n0.677941 0.198628 0.868891 O\n0.690962 0.702967 0.371492 O\n0.679812 0.697919 0.868888 O\n0.499798 0.007215 0.258538 O\n0.471024 0.020625 0.747543 O\n0.490684 0.510587 0.257876 O\n0.472840 0.516808 0.747197 O\n0.997779 0.003003 0.257132 O\n0.972745 0.016281 0.747187 O\n0.974715 0.524856 0.253335 O\n0.972531 0.519003 0.748415 O\n0.232715 0.490381 0.252564 O\n0.223002 0.479229 0.748571 O\n0.249193 0.005316 0.257897 O\n0.222257 0.980349 0.749109 O\n0.723968 0.472775 0.251226 O\n0.722788 0.479598 0.748307 O\n0.741865 0.992936 0.251864 O\n0.722114 0.980643 0.748633 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.774139524695182,
"density_atomic": 0.0712043104614063,
"volume": 2022.349476694251,
"volume_molar": 8.457550843447999,
"formula_full": "Ba4 Sr28 Ti32 O80",
"formula_reduced": "BaSr7Ti8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1172.42859139,
"energy_per_atom": -8.141865217986112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1117.46859139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3342767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.671000Z",
"spacegroup": 1
},
{
"id": "mp-532617",
"created_at": "2022-09-04T14:48:26.990636Z",
"structure_string": "Rb16 Yb3 Ti13 P24 O96\n1.0\n10.162126 -0.028412 0.002062\n-0.028433 10.159793 0.005985\n0.004196 0.011914 20.323235\nO P Rb Ti Yb\n96 24 16 13 3\ndirect\n0.005828 0.077951 0.173172 O\n0.004743 0.106282 0.667484 O\n0.026282 0.931995 0.400597 O\n0.991736 0.971587 0.895414 O\n0.027919 0.809826 0.128448 O\n0.010483 0.787734 0.621932 O\n0.035976 0.290675 0.236926 O\n0.030544 0.304137 0.743495 O\n0.065360 0.170720 0.375176 O\n0.079671 0.199229 0.867674 O\n0.078267 0.378928 0.000998 O\n0.084601 0.350031 0.505258 O\n0.136812 0.992793 0.293272 O\n0.144687 1.005046 0.797447 O\n0.199517 0.761633 0.236531 O\n0.203923 0.745749 0.747855 O\n0.191968 0.733677 0.043065 O\n0.190045 0.723529 0.538991 O\n0.210496 0.524920 0.265395 O\n0.209232 0.504392 0.769188 O\n0.245413 0.434121 0.416909 O\n0.229726 0.422612 0.903931 O\n0.257357 0.020509 0.401487 O\n0.226401 0.017016 0.914276 O\n0.251071 0.975438 0.165562 O\n0.256320 0.990418 0.643977 O\n0.276992 0.592645 0.151825 O\n0.273759 0.587335 0.656904 O\n0.293980 0.501436 0.017037 O\n0.297337 0.471166 0.535925 O\n0.329367 0.246550 0.281370 O\n0.306075 0.269129 0.794728 O\n0.306824 0.241554 0.490983 O\n0.295439 0.261426 0.994767 O\n0.346204 0.011350 0.053757 O\n0.370941 0.001435 0.534857 O\n0.423228 0.653049 0.249687 O\n0.422929 0.635096 0.753726 O\n0.418102 0.810266 0.118752 O\n0.416723 0.809041 0.611169 O\n0.467476 0.702925 0.995740 O\n0.454551 0.700511 0.489551 O\n0.478019 0.197914 0.378620 O\n0.495030 0.197589 0.868944 O\n0.487200 0.037629 0.156106 O\n0.497818 0.035422 0.641281 O\n0.492595 0.915861 0.424739 O\n0.489404 0.891725 0.915747 O\n0.502398 0.415162 0.317439 O\n0.509278 0.415839 0.813072 O\n0.516883 0.533662 0.100696 O\n0.519900 0.546648 0.602366 O\n0.529918 0.658241 0.878968 O\n0.519433 0.694339 0.371371 O\n0.524078 0.205934 0.746869 O\n0.570615 0.197635 0.265195 O\n0.580323 0.306057 0.140850 O\n0.587125 0.313855 0.632387 O\n0.591053 0.143988 0.494076 O\n0.603309 0.164166 0.997992 O\n0.647661 0.509746 0.206868 O\n0.654980 0.510628 0.705586 O\n0.698651 0.741524 0.265726 O\n0.661942 0.753105 0.766438 O\n0.685350 0.774565 0.458197 O\n0.692889 0.767822 0.958140 O\n0.707356 0.975272 0.228476 O\n0.690863 0.990504 0.734939 O\n0.732540 0.084711 0.097213 O\n0.733657 0.086485 0.594514 O\n0.753296 0.465373 0.096108 O\n0.754041 0.482560 0.591841 O\n0.727960 0.522634 0.350349 O\n0.752565 0.526468 0.841923 O\n0.777568 0.921032 0.344995 O\n0.756896 0.913348 0.848778 O\n0.804435 0.016172 0.480335 O\n0.797808 0.011462 0.984148 O\n0.810096 0.222241 0.203231 O\n0.803115 0.231958 0.707589 O\n0.812312 0.254176 0.511328 O\n0.832434 0.247768 0.013086 O\n0.845370 0.494465 0.458925 O\n0.846658 0.491777 0.956631 O\n0.919529 0.850791 0.247299 O\n0.889399 0.842517 0.747323 O\n0.897672 0.692384 0.384651 O\n0.916262 0.693342 0.888682 O\n0.958049 0.786823 0.503329 O\n0.964291 0.803450 0.008785 O\n0.978177 0.303219 0.118543 O\n0.964214 0.333802 0.625706 O\n0.967582 0.466869 0.351084 O\n0.987828 0.466491 0.853383 O\n0.988349 0.590576 0.072903 O\n0.998453 0.572859 0.563357 O\n0.044077 0.731740 0.063133 P\n0.041710 0.719446 0.557834 P\n0.120260 0.034068 0.366962 P\n0.115996 0.047497 0.866792 P\n0.231388 0.374886 0.484863 P\n0.224745 0.387768 0.978658 P\n0.278092 0.631628 0.226232 P\n0.277045 0.620338 0.731831 P\n0.375331 0.957380 0.120842 P\n0.382818 0.958406 0.608253 P\n0.465564 0.266794 0.309429 P\n0.457023 0.272221 0.807466 P\n0.546005 0.760876 0.935659 P\n0.538596 0.772310 0.436520 P\n0.623706 0.453270 0.136914 P\n0.629096 0.461093 0.634598 P\n0.736864 0.127791 0.023694 P\n0.731877 0.124496 0.520533 P\n0.777175 0.872439 0.272287 P\n0.755658 0.875490 0.774493 P\n0.862267 0.542950 0.386846 P\n0.875419 0.545566 0.886561 P\n0.958816 0.222511 0.183560 P\n0.951500 0.238935 0.686242 P\n0.077712 0.074273 0.033234 Rb\n0.076122 0.065425 0.533603 Rb\n0.200189 0.699697 0.392137 Rb\n0.208103 0.720076 0.896858 Rb\n0.288153 0.296704 0.145714 Rb\n0.288977 0.286575 0.650853 Rb\n0.428017 0.934566 0.287125 Rb\n0.416544 0.934401 0.782026 Rb\n0.562674 0.424505 0.963115 Rb\n0.561378 0.428800 0.464368 Rb\n0.708325 0.792339 0.103519 Rb\n0.711923 0.796176 0.605835 Rb\n0.800293 0.214867 0.351580 Rb\n0.788417 0.203282 0.854403 Rb\n0.937094 0.562755 0.216860 Rb\n0.938210 0.575936 0.714117 Rb\n0.089918 0.914833 0.208270 Ti\n0.139574 0.357899 0.823003 Ti\n0.359723 0.647431 0.070078 Ti\n0.357750 0.638691 0.573094 Ti\n0.415065 0.086750 0.453521 Ti\n0.584187 0.586835 0.292827 Ti\n0.587598 0.584416 0.792871 Ti\n0.645458 0.138792 0.180831 Ti\n0.641192 0.144125 0.677462 Ti\n0.857409 0.855127 0.428897 Ti\n0.855083 0.862003 0.929651 Ti\n0.913485 0.412855 0.541848 Ti\n0.913437 0.412656 0.042836 Ti\n0.082269 0.914224 0.704837 Yb\n0.150260 0.351132 0.324989 Yb\n0.415497 0.085514 0.957069 Yb\n",
"nsites": 152,
"nelements": 5,
"elements": [
"O",
"P",
"Rb",
"Ti",
"Yb"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 3.7893230208815685,
"density_atomic": 0.07244107402316986,
"volume": 2098.25712897884,
"volume_molar": 8.313157750910557,
"formula_full": "Rb16 Yb3 Ti13 P24 O96",
"formula_reduced": "Rb16Yb3Ti13(PO4)24",
"formula_anonymous": "A3B13C16D24E96",
"energy": -1183.52728945,
"energy_per_atom": -7.7863637463815785,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1117.57528945,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.6437555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.446000Z",
"spacegroup": 1
},
{
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},
{
"id": "mp-1076695",
"created_at": "2022-09-04T14:42:03.949209Z",
"structure_string": "Sr28 Ca4 Ti32 O80\n1.0\n-0.006286 -0.019905 11.257465\n11.232570 0.001312 -0.006349\n-5.612366 15.722474 -5.653885\nSr Ca Ti O\n28 4 32 80\ndirect\n0.307402 0.059486 0.619832 Sr\n0.305865 0.558789 0.619058 Sr\n0.806956 0.057542 0.618245 Sr\n0.804757 0.563342 0.116853 Sr\n0.806401 0.559382 0.619132 Sr\n0.189558 0.439215 0.384781 Sr\n0.186353 0.440529 0.880451 Sr\n0.192355 0.939984 0.387896 Sr\n0.187034 0.940423 0.879579 Sr\n0.691706 0.440645 0.386909 Sr\n0.688641 0.440688 0.882368 Sr\n0.688670 0.936986 0.384769 Sr\n0.688377 0.939492 0.880426 Sr\n0.059042 0.303967 0.116459 Sr\n0.055659 0.309366 0.618960 Sr\n0.055704 0.808883 0.617851 Sr\n0.558164 0.303283 0.113277 Sr\n0.556174 0.310627 0.620498 Sr\n0.557396 0.802530 0.115331 Sr\n0.556813 0.808937 0.618945 Sr\n0.443362 0.197323 0.388277 Sr\n0.437626 0.188980 0.881034 Sr\n0.439333 0.698559 0.385458 Sr\n0.437979 0.689967 0.881478 Sr\n0.937712 0.192591 0.385390 Sr\n0.937996 0.189341 0.882180 Sr\n0.939271 0.695906 0.383263 Sr\n0.935762 0.687730 0.879659 Sr\n0.304750 0.059735 0.102746 Ca\n0.308095 0.563379 0.104911 Ca\n0.800793 0.057829 0.104935 Ca\n0.059333 0.791131 0.104334 Ca\n0.001244 0.998531 0.001920 Ti\n0.998100 0.000725 0.500283 Ti\n0.999588 0.499339 0.001348 Ti\n0.997415 0.499496 0.499858 Ti\n0.499611 0.998816 0.999906 Ti\n0.498577 0.002287 0.501750 Ti\n0.498608 0.498134 0.999899 Ti\n0.497748 0.501333 0.501102 Ti\n0.248915 0.251047 0.999673 Ti\n0.248092 0.249524 0.501471 Ti\n0.248639 0.750825 0.999401 Ti\n0.247770 0.749383 0.500489 Ti\n0.749873 0.248996 0.999738 Ti\n0.746930 0.249527 0.501351 Ti\n0.750855 0.751695 0.001666 Ti\n0.746965 0.748523 0.499990 Ti\n0.107144 0.096597 0.245548 Ti\n0.116699 0.117655 0.750776 Ti\n0.115835 0.612348 0.248587 Ti\n0.124713 0.617339 0.750192 Ti\n0.607514 0.113131 0.248153 Ti\n0.618278 0.117023 0.751114 Ti\n0.612343 0.614005 0.248334 Ti\n0.625539 0.617139 0.751227 Ti\n0.369168 0.396540 0.247435 Ti\n0.375160 0.384152 0.751500 Ti\n0.358818 0.892342 0.245902 Ti\n0.366498 0.883416 0.750757 Ti\n0.864818 0.386634 0.248868 Ti\n0.875450 0.382818 0.751220 Ti\n0.859162 0.892412 0.248212 Ti\n0.867738 0.882989 0.751198 Ti\n0.121056 0.123325 0.496747 O\n0.121452 0.120649 0.992928 O\n0.119020 0.620388 0.492568 O\n0.120213 0.622069 0.993802 O\n0.620046 0.122751 0.495859 O\n0.620679 0.119843 0.992110 O\n0.620773 0.623238 0.497615 O\n0.619900 0.620957 0.992507 O\n0.133918 0.384445 0.014466 O\n0.124626 0.376250 0.504058 O\n0.132431 0.881484 0.013748 O\n0.125369 0.877531 0.506339 O\n0.628971 0.377893 0.008438 O\n0.625313 0.378788 0.507414 O\n0.632013 0.882432 0.010245 O\n0.624453 0.877372 0.504895 O\n0.371054 0.123997 0.496856 O\n0.370096 0.120756 0.993866 O\n0.368584 0.621230 0.492165 O\n0.368458 0.620032 0.992652 O\n0.868324 0.121250 0.492991 O\n0.871547 0.118929 0.996043 O\n0.868918 0.620748 0.492164 O\n0.872343 0.623385 0.994971 O\n0.378203 0.380690 0.012065 O\n0.372596 0.376050 0.501633 O\n0.378845 0.881243 0.012124 O\n0.375331 0.878154 0.505205 O\n0.881250 0.379572 0.012815 O\n0.873878 0.376442 0.504731 O\n0.884720 0.881805 0.016963 O\n0.872603 0.874759 0.500264 O\n0.075816 0.090062 0.132665 O\n0.057965 0.075844 0.629005 O\n0.065334 0.594646 0.131700 O\n0.059112 0.577638 0.628621 O\n0.564268 0.085998 0.129572 O\n0.562729 0.077389 0.629784 O\n0.560379 0.580570 0.127491 O\n0.556359 0.576730 0.629480 O\n0.437832 0.419551 0.366027 O\n0.429678 0.415035 0.872278 O\n0.428944 0.927701 0.367164 O\n0.432399 0.916227 0.872464 O\n0.932005 0.413394 0.368018 O\n0.933092 0.417205 0.873840 O\n0.939536 0.925856 0.367923 O\n0.933858 0.915367 0.873960 O\n0.316357 0.283919 0.134090 O\n0.311371 0.303983 0.629288 O\n0.311753 0.785452 0.130414 O\n0.312767 0.800152 0.629208 O\n0.811963 0.283861 0.132177 O\n0.811373 0.299967 0.629866 O\n0.809827 0.794836 0.131181 O\n0.815467 0.802579 0.629433 O\n0.181484 0.188585 0.364817 O\n0.185368 0.205934 0.873664 O\n0.181441 0.702602 0.368918 O\n0.181700 0.705911 0.872921 O\n0.672356 0.199637 0.369252 O\n0.689058 0.203568 0.873284 O\n0.671904 0.692555 0.369631 O\n0.686563 0.706033 0.873618 O\n0.445855 0.033791 0.239463 O\n0.496115 0.002763 0.753701 O\n0.453317 0.536053 0.239403 O\n0.496032 0.506183 0.755188 O\n0.947092 0.039328 0.239384 O\n0.997271 0.002426 0.755118 O\n0.977393 0.511563 0.247111 O\n0.995078 0.504771 0.753146 O\n0.223791 0.479534 0.250034 O\n0.245699 0.500172 0.752338 O\n0.193985 0.950014 0.240765 O\n0.246496 0.002597 0.752181 O\n0.729399 0.489979 0.248078 O\n0.745236 0.497890 0.752537 O\n0.716984 0.984633 0.251885 O\n0.746374 0.999773 0.752517 O\n",
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"formula_full": "Sr28 Ca4 Ti32 O80",
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"updated_at": "2021-11-28T01:35:33.682000Z",
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},
{
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{
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"updated_at": "2021-11-28T01:34:37.511000Z",
"spacegroup": 10
},
{
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]
}