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{
"id": "mp-1203798",
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"structure_string": "Cu8 P16 H144 C48 Cl8\n1.0\n14.083640 -0.000000 0.000000\n0.000000 14.083640 -0.000000\n0.000000 -0.000000 14.083640\nCu P H C Cl\n8 16 144 48 8\ndirect\n0.956380 0.456380 0.043620 Cu\n0.456380 0.043620 0.956380 Cu\n0.043620 0.956380 0.456380 Cu\n0.543620 0.543620 0.543620 Cu\n0.634006 0.134006 0.365994 Cu\n0.134006 0.365994 0.634006 Cu\n0.365994 0.634006 0.134006 Cu\n0.865994 0.865994 0.865994 Cu\n0.050245 0.550245 0.949755 P\n0.550245 0.949755 0.050245 P\n0.949755 0.050245 0.550245 P\n0.449755 0.449755 0.449755 P\n0.026669 0.437746 0.189262 P\n0.810738 0.526669 0.062254 P\n0.937746 0.310738 0.973331 P\n0.526669 0.062254 0.810738 P\n0.310738 0.973331 0.937746 P\n0.437746 0.189262 0.026669 P\n0.973331 0.937746 0.310738 P\n0.189262 0.026669 0.437746 P\n0.062254 0.810738 0.526669 P\n0.473331 0.562254 0.689262 P\n0.689262 0.473331 0.562254 P\n0.562254 0.689262 0.473331 P\n0.060077 0.621852 0.792977 H\n0.207023 0.560077 0.878148 H\n0.121852 0.707023 0.939923 H\n0.560077 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C\n0.730606 0.530988 0.959544 C\n0.040456 0.230606 0.969012 C\n0.530988 0.959544 0.730606 C\n0.230606 0.969012 0.040456 C\n0.540456 0.269394 0.030988 C\n0.969012 0.040456 0.230606 C\n0.269394 0.030988 0.540456 C\n0.959544 0.730606 0.530988 C\n0.469012 0.459544 0.769394 C\n0.769394 0.469012 0.459544 C\n0.459544 0.769394 0.469012 C\n0.152149 0.402176 0.191480 C\n0.808520 0.652149 0.097824 C\n0.902176 0.308520 0.847851 C\n0.652149 0.097824 0.808520 C\n0.308520 0.847851 0.902176 C\n0.402176 0.191480 0.152149 C\n0.847851 0.902176 0.308520 C\n0.191480 0.152149 0.402176 C\n0.097824 0.808520 0.652149 C\n0.347851 0.597824 0.691480 C\n0.691480 0.347851 0.597824 C\n0.597824 0.691480 0.347851 C\n0.547857 0.047857 0.452143 Cl\n0.047857 0.452143 0.547857 Cl\n0.452143 0.547857 0.047857 Cl\n0.952143 0.952143 0.952143 Cl\n0.720200 0.220200 0.279800 Cl\n0.220200 0.279800 0.720200 Cl\n0.279800 0.720200 0.220200 Cl\n0.779800 0.779800 0.779800 Cl\n",
"nsites": 224,
"nelements": 5,
"elements": [
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"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-P",
"density": 1.1943560734216816,
"density_atomic": 0.08018687199990304,
"volume": 2793.474722399333,
"volume_molar": 7.5101330302637095,
"formula_full": "Cu8 P16 H144 C48 Cl8",
"formula_reduced": "CuP2H18C6Cl",
"formula_anonymous": "ABC2D6E18",
"energy": -1123.08974827,
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"updated_at": "2021-11-28T01:37:34.741000Z",
"spacegroup": 198
},
{
"id": "mp-1199996",
"created_at": "2022-09-04T14:39:24.588420Z",
"structure_string": "Na4 B28 H72 O80\n1.0\n10.211413 0.000000 -2.386624\n0.000000 13.037100 0.000000\n0.659078 0.000000 15.513161\nNa B H O\n4 28 72 80\ndirect\n0.947188 0.961025 0.615655 Na\n0.052812 0.461025 0.884345 Na\n0.052812 0.038975 0.384345 Na\n0.947188 0.538975 0.115655 Na\n0.145672 0.818468 0.814114 B\n0.854328 0.318468 0.685886 B\n0.854328 0.181532 0.185886 B\n0.145672 0.681532 0.314114 B\n0.054166 0.875989 0.937037 B\n0.945834 0.375989 0.562963 B\n0.945834 0.124011 0.062963 B\n0.054166 0.624011 0.437038 B\n0.126939 0.000149 0.839776 B\n0.873061 0.500149 0.660224 B\n0.873061 0.999851 0.160224 B\n0.126939 0.499851 0.339776 B\n0.289794 0.108080 0.788620 B\n0.710206 0.608080 0.711380 B\n0.710206 0.891920 0.211380 B\n0.289794 0.391920 0.288620 B\n0.262764 0.955066 0.683675 B\n0.737236 0.455066 0.816325 B\n0.737236 0.044934 0.316325 B\n0.262764 0.544934 0.183675 B\n0.317485 0.769415 0.734022 B\n0.682515 0.269415 0.765978 B\n0.682515 0.230585 0.265978 B\n0.317485 0.730585 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"elements": [
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"B",
"H",
"O"
],
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"density": 1.3910128856340385,
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"volume": 2085.7308648710023,
"volume_molar": 6.826393943331368,
"formula_full": "Na4 B28 H72 O80",
"formula_reduced": "NaB7(H9O10)2",
"formula_anonymous": "AB7C18D20",
"energy": -1172.69069029,
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"updated_at": "2021-11-28T01:34:36.882000Z",
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},
{
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{
"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-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,
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"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-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,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"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-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 O\n0.160899 0.236475 0.848009 O\n0.489032 0.238673 0.852092 O\n0.829040 0.242851 0.850575 O\n0.175709 0.761651 0.154807 O\n0.509415 0.761654 0.149881 O\n0.843131 0.763551 0.150036 O\n0.236377 0.961329 0.849897 O\n0.570102 0.977916 0.840361 O\n0.908068 0.963326 0.854168 O\n0.086516 0.009520 0.750622 O\n0.412448 0.020861 0.750378 O\n0.757632 0.018553 0.756218 O\n0.004280 0.742830 0.649422 O\n0.344274 0.738738 0.647932 O\n0.672406 0.736421 0.651995 O\n0.131321 0.254618 0.030861 F\n0.463465 0.250703 0.030416 F\n0.794950 0.266376 0.034065 F\n0.026364 0.750051 0.036714 F\n0.365874 0.749542 0.034108 F\n0.700027 0.751258 0.035433 F\n0.202006 0.745402 0.530862 F\n0.538388 0.733622 0.534072 F\n0.869869 0.749283 0.530411 F\n0.306988 0.249990 0.536717 F\n0.633326 0.248750 0.535477 F\n0.967466 0.250471 0.534093 F\n0.200007 0.748818 0.964603 F\n0.526367 0.749937 0.963265 F\n0.865870 0.750466 0.965870 F\n0.133329 0.251147 0.464561 F\n0.467487 0.249516 0.465888 F\n0.806970 0.250060 0.463255 F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
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"elements": [
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"Cu",
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"O",
"F"
],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
"density_atomic": 0.08970171360775421,
"volume": 1828.2816838609772,
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"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
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"energy": -1185.40068772,
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"band_gap": 0.1764000000000001,
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"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
},
{
"id": "mp-1099792",
"created_at": "2022-09-04T14:42:52.987164Z",
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{
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{
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