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{
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{
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"structure_string": "Tl4 Zn4 P4 O16\n1.0\n5.544962 0.000000 0.000000\n0.000000 8.900298 0.000000\n0.000000 0.103866 9.009936\nTl Zn P O\n4 4 4 16\ndirect\n0.513646 0.493923 0.312609 Tl\n0.013646 0.506077 0.687391 Tl\n0.488257 0.997127 0.187004 Tl\n0.988257 0.002873 0.812996 Tl\n0.478542 0.327499 0.924490 Zn\n0.978542 0.672501 0.075510 Zn\n0.502723 0.827069 0.594897 Zn\n0.002723 0.172931 0.405103 Zn\n0.479587 0.694094 0.929555 P\n0.979587 0.305906 0.070445 P\n0.501848 0.193476 0.597800 P\n0.001848 0.806524 0.402200 P\n0.929452 0.314603 0.239673 O\n0.429452 0.685397 0.760327 O\n0.270604 0.770770 0.439624 O\n0.770604 0.229230 0.560376 O\n0.270919 0.781581 0.007950 O\n0.770919 0.218419 0.992050 O\n0.911144 0.689168 0.287867 O\n0.411144 0.310832 0.712133 O\n0.346469 0.209274 0.454495 O\n0.846469 0.790726 0.545505 O\n0.719868 0.779566 0.960728 O\n0.219868 0.220434 0.039272 O\n0.478815 0.033766 0.668352 O\n0.978815 0.966234 0.331648 O\n0.996125 0.465864 0.001421 O\n0.496125 0.534136 0.998579 O\n",
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{
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"structure_string": "Li8 Ti4 V10 O24\n1.0\n2.519318 -4.468827 -0.026858\n7.907195 4.457712 0.000000\n-0.956863 1.697306 9.800607\nLi Ti V O\n8 4 10 24\ndirect\n0.755490 0.082246 0.507906 Li\n0.257102 0.412427 0.997430 Li\n0.502093 0.418094 0.747151 Li\n0.742491 0.421393 0.509564 Li\n0.744510 0.582246 0.992094 Li\n0.997907 0.918094 0.752849 Li\n0.242898 0.912427 0.502570 Li\n0.757509 0.921393 0.990436 Li\n0.011382 0.245190 0.759601 Ti\n0.494930 0.248108 0.251639 Ti\n0.005070 0.748108 0.248361 Ti\n0.488618 0.745190 0.740399 Ti\n0.002663 0.083771 0.244974 V\n0.495654 0.077810 0.748513 V\n0.253281 0.259082 0.507618 V\n0.750474 0.249250 0.001780 V\n0.999284 0.424752 0.256037 V\n0.004346 0.577810 0.751487 V\n0.497337 0.583772 0.255026 V\n0.246719 0.759082 0.992382 V\n0.749526 0.749250 0.498220 V\n0.500716 0.924752 0.243963 V\n0.123223 0.093194 0.635596 O\n0.383376 0.093790 0.371821 O\n0.377996 0.248527 0.867257 O\n0.858602 0.093701 0.867170 O\n0.623069 0.098400 0.126827 O\n0.124251 0.258524 0.134030 O\n0.100046 0.404105 0.643651 O\n0.637272 0.240241 0.638672 O\n0.867040 0.248837 0.368157 O\n0.395547 0.404001 0.369227 O\n0.610886 0.409540 0.130505 O\n0.888013 0.401511 0.875555 O\n0.376777 0.593194 0.864404 O\n0.116624 0.593790 0.128179 O\n0.122004 0.748527 0.632743 O\n0.641398 0.593701 0.632830 O\n0.375749 0.758524 0.365970 O\n0.876931 0.598400 0.373173 O\n0.862728 0.740241 0.861328 O\n0.104453 0.904001 0.130773 O\n0.399954 0.904105 0.856349 O\n0.632960 0.748837 0.131843 O\n0.611987 0.901511 0.624445 O\n0.889114 0.909540 0.369495 O\n",
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"formula_full": "Li8 Ti4 V10 O24",
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{
"id": "mp-554107",
"created_at": "2022-09-04T14:43:07.352590Z",
"structure_string": "K8 Na16 Ge8 O28\n1.0\n29.606263 0.000000 0.000000\n0.000000 6.067644 0.000000\n0.000000 3.020778 5.293642\nK Na Ge O\n8 16 8 28\ndirect\n0.246603 0.020358 0.699901 K\n0.746603 0.979642 0.300099 K\n0.552170 0.447897 0.963427 K\n0.052170 0.552103 0.036573 K\n0.052090 0.885428 0.352507 K\n0.552090 0.114572 0.647493 K\n0.852910 0.192866 0.438520 K\n0.352910 0.807134 0.561480 K\n0.345642 0.182879 0.890234 Na\n0.443454 0.791596 0.907730 Na\n0.666196 0.358007 0.292939 Na\n0.845642 0.817121 0.109766 Na\n0.265896 0.661584 0.330413 Na\n0.943454 0.208404 0.092270 Na\n0.441347 0.398569 0.703637 Na\n0.947601 0.777522 0.707829 Na\n0.941347 0.601431 0.296363 Na\n0.166196 0.641993 0.707061 Na\n0.168041 0.838898 0.114147 Na\n0.765896 0.338416 0.669587 Na\n0.447601 0.222478 0.292171 Na\n0.161747 0.261447 0.263288 Na\n0.668041 0.161102 0.885853 Na\n0.661747 0.738553 0.736712 Na\n0.856339 0.548812 0.768560 Ge\n0.112283 0.237859 0.688004 Ge\n0.755291 0.679466 0.936368 Ge\n0.500814 0.810501 0.299592 Ge\n0.356339 0.451188 0.231440 Ge\n0.612283 0.762141 0.311996 Ge\n0.000814 0.189499 0.700408 Ge\n0.255291 0.320534 0.063632 Ge\n0.058440 0.113912 0.647459 O\n0.776184 0.587199 0.239916 O\n0.621961 0.458672 0.579781 O\n0.114504 0.253094 0.970098 O\n0.276184 0.412801 0.760084 O\n0.838395 0.242037 0.850112 O\n0.304718 0.258119 0.275293 O\n0.483776 0.074305 0.007726 O\n0.225613 0.028141 0.220755 O\n0.804718 0.741881 0.724707 O\n0.220283 0.555977 0.068717 O\n0.150959 0.013053 0.691646 O\n0.650959 0.986947 0.308354 O\n0.983776 0.925695 0.992274 O\n0.496311 0.524001 0.292187 O\n0.384796 0.271867 0.524318 O\n0.390803 0.449227 0.992659 O\n0.890803 0.550773 0.007341 O\n0.884796 0.728133 0.475682 O\n0.121961 0.541328 0.420219 O\n0.338395 0.757963 0.149888 O\n0.471334 0.802595 0.556977 O\n0.971334 0.197405 0.443023 O\n0.614504 0.746906 0.029902 O\n0.558440 0.886088 0.352541 O\n0.720283 0.444023 0.931283 O\n0.725613 0.971859 0.779245 O\n0.996311 0.475999 0.707813 O\n",
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{
"id": "mp-1105213",
"created_at": "2022-09-04T14:43:07.435981Z",
"structure_string": "Er2 Tl2 P4 Se12\n1.0\n7.598243 0.000000 0.000000\n0.000000 6.824865 0.000000\n0.000000 0.214648 10.356357\nEr Tl P Se\n2 2 4 12\ndirect\n0.497880 0.284106 0.501891 Er\n0.997880 0.715894 0.498109 Er\n0.221267 0.818601 0.992123 Tl\n0.721267 0.181399 0.007877 Tl\n0.009534 0.187063 0.675099 P\n0.509534 0.812937 0.324901 P\n0.229597 0.311345 0.794550 P\n0.729597 0.688655 0.205450 P\n0.413226 0.093656 0.245010 Se\n0.913226 0.906344 0.754990 Se\n0.441656 0.100155 0.766074 Se\n0.941656 0.899845 0.233926 Se\n0.808904 0.425276 0.667630 Se\n0.308904 0.574724 0.332370 Se\n0.136834 0.348736 0.990131 Se\n0.636834 0.651264 0.009869 Se\n0.309269 0.569396 0.669157 Se\n0.809269 0.430604 0.330843 Se\n0.136033 0.127001 0.483964 Se\n0.636033 0.872999 0.516036 Se\n",
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{
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"structure_string": "Li8 V8 P8 O40\n1.0\n10.444630 0.000000 0.000000\n0.000000 8.593169 0.000000\n0.000000 0.012256 9.307826\nLi V P O\n8 8 8 40\ndirect\n0.001133 0.248651 0.189246 Li\n0.892823 0.037418 0.860063 Li\n0.392823 0.962582 0.139937 Li\n0.501133 0.751349 0.810754 Li\n0.951704 0.685246 0.461828 Li\n0.602327 0.541229 0.134783 Li\n0.102327 0.458771 0.865217 Li\n0.451704 0.314754 0.538172 Li\n0.377303 0.114730 0.844959 V\n0.099047 0.095096 0.641179 V\n0.599047 0.904904 0.358821 V\n0.877303 0.885270 0.155041 V\n0.107295 0.610606 0.162127 V\n0.389561 0.606934 0.353749 V\n0.889561 0.393066 0.646251 V\n0.607295 0.389394 0.837873 V\n0.857439 0.097786 0.442356 P\n0.625379 0.079381 0.041795 P\n0.125379 0.920619 0.958205 P\n0.357439 0.902214 0.557644 P\n0.647629 0.601520 0.554744 P\n0.871553 0.574997 0.955080 P\n0.371553 0.425003 0.044920 P\n0.147629 0.398480 0.445256 P\n0.012519 0.247643 0.730860 O\n0.499267 0.266440 0.748902 O\n0.369568 0.248625 0.013073 O\n0.132414 0.223437 0.470810 O\n0.251931 0.179158 0.742909 O\n0.906991 0.073017 0.286633 O\n0.572006 0.053374 0.195628 O\n0.715517 0.049239 0.452543 O\n0.439238 0.997135 0.447427 O\n0.263962 0.981170 0.978614 O\n0.028081 0.007985 0.058307 O\n0.528081 0.992015 0.941693 O\n0.763962 0.018830 0.021386 O\n0.939238 0.002865 0.552573 O\n0.215517 0.950761 0.547457 O\n0.072006 0.946626 0.804372 O\n0.406991 0.926983 0.713367 O\n0.751931 0.820842 0.257091 O\n0.632414 0.776563 0.529190 O\n0.869568 0.751375 0.986927 O\n0.512519 0.752357 0.269140 O\n0.999267 0.733560 0.251098 O\n0.127196 0.746237 0.992066 O\n0.366378 0.726106 0.528553 O\n0.259999 0.679738 0.258518 O\n0.604060 0.576195 0.714575 O\n0.925669 0.550634 0.801484 O\n0.792205 0.561802 0.537995 O\n0.058249 0.497472 0.543220 O\n0.233744 0.483821 0.023309 O\n0.468912 0.514103 0.944719 O\n0.968912 0.485897 0.055281 O\n0.733744 0.516179 0.976691 O\n0.558249 0.502528 0.456780 O\n0.292205 0.438198 0.462005 O\n0.425669 0.449366 0.198516 O\n0.104060 0.423805 0.285425 O\n0.759999 0.320262 0.741482 O\n0.866378 0.273894 0.471447 O\n0.627196 0.253763 0.007934 O\n",
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"spacegroup": 4
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{
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"structure_string": "Li2 Ti2 P8 O24\n1.0\n13.827145 0.000000 0.000000\n0.000000 5.154954 0.000000\n0.000000 0.572149 7.109892\nLi Ti P O\n2 2 8 24\ndirect\n0.012617 0.424194 0.116396 Li\n0.512617 0.575806 0.883604 Li\n0.236026 0.490774 0.512256 Ti\n0.736026 0.509226 0.487744 Ti\n0.095339 0.964377 0.554679 P\n0.377319 0.015490 0.456623 P\n0.671386 0.860954 0.091688 P\n0.321214 0.778439 0.112132 P\n0.821214 0.221561 0.887868 P\n0.171386 0.139046 0.908312 P\n0.877319 0.984510 0.543377 P\n0.595339 0.035623 0.445321 P\n0.261434 0.947906 0.953708 O\n0.105639 0.959622 0.779593 O\n0.862269 0.990812 0.765831 O\n0.614051 0.811196 0.922243 O\n0.488163 0.926688 0.487560 O\n0.661282 0.833707 0.538018 O\n0.318602 0.808403 0.563661 O\n0.102740 0.691320 0.496445 O\n0.867051 0.709894 0.488922 O\n0.252708 0.613145 0.236965 O\n0.710036 0.629904 0.213580 O\n0.401276 0.647353 0.017636 O\n0.901276 0.352647 0.982364 O\n0.210036 0.370096 0.786420 O\n0.752708 0.386855 0.763035 O\n0.367051 0.290106 0.511078 O\n0.602740 0.308680 0.503555 O\n0.818602 0.191597 0.436339 O\n0.161282 0.166293 0.461982 O\n0.988163 0.073312 0.512440 O\n0.114051 0.188804 0.077757 O\n0.362269 0.009188 0.234169 O\n0.605639 0.040378 0.220407 O\n0.761434 0.052094 0.046292 O\n",
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{
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"id": "mp-1239188",
"created_at": "2022-09-04T14:43:08.991072Z",
"structure_string": "Ta4 Cr12 Ag8 S32\n1.0\n11.576976 0.221814 0.000000\n0.136557 7.281714 0.000000\n0.000000 0.000000 12.276034\nTa Cr Ag S\n4 12 8 32\ndirect\n0.098508 0.910964 0.687511 Ta\n0.901492 0.089036 0.187511 Ta\n0.385545 0.393683 0.831502 Ta\n0.614455 0.606317 0.331502 Ta\n0.380398 0.865953 0.195844 Cr\n0.619602 0.134047 0.695844 Cr\n0.127566 0.365592 0.327163 Cr\n0.872434 0.634408 0.827163 Cr\n0.163615 0.625030 0.939742 Cr\n0.836385 0.374970 0.439742 Cr\n0.340438 0.622139 0.445711 Cr\n0.659562 0.377861 0.945711 Cr\n0.135711 0.143958 0.991202 Cr\n0.864289 0.856042 0.491202 Cr\n0.358701 0.113815 0.495465 Cr\n0.641299 0.886185 0.995465 Cr\n0.102534 0.374351 0.669340 Ag\n0.897466 0.625649 0.169340 Ag\n0.407214 0.361379 0.173568 Ag\n0.592786 0.638621 0.673568 Ag\n0.117955 0.876623 0.324986 Ag\n0.882045 0.123377 0.824986 Ag\n0.382299 0.880291 0.821154 Ag\n0.617701 0.119709 0.321154 Ag\n0.020710 0.842066 0.876766 S\n0.979290 0.157934 0.376766 S\n0.468681 0.852597 0.378917 S\n0.531319 0.147403 0.878917 S\n0.040674 0.325479 0.146117 S\n0.959326 0.674521 0.646117 S\n0.459862 0.341941 0.648579 S\n0.540138 0.658059 0.148579 S\n0.024092 0.410225 0.882822 S\n0.975908 0.589775 0.382822 S\n0.483825 0.401840 0.398418 S\n0.516175 0.598160 0.898418 S\n0.034309 0.880676 0.122860 S\n0.965691 0.119324 0.622860 S\n0.478041 0.937889 0.632285 S\n0.521959 0.062111 0.132285 S\n0.223236 0.870583 0.532998 S\n0.776764 0.129417 0.032998 S\n0.275358 0.875973 0.021940 S\n0.724642 0.124027 0.521940 S\n0.226163 0.375768 0.499021 S\n0.773837 0.624232 0.999021 S\n0.277978 0.368470 0.003191 S\n0.722022 0.631530 0.503191 S\n0.213437 0.114163 0.802476 S\n0.786563 0.885837 0.302476 S\n0.281079 0.127766 0.303990 S\n0.718921 0.872234 0.803990 S\n0.242242 0.612770 0.766216 S\n0.757758 0.387230 0.266216 S\n0.262259 0.613840 0.274220 S\n0.737742 0.386160 0.774220 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 5.195534389569375,
"density_atomic": 0.054132398494692084,
"volume": 1034.5006236051233,
"volume_molar": 11.124836377960413,
"formula_full": "Ta4 Cr12 Ag8 S32",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -356.76198818,
"energy_per_atom": -6.370749788928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.66598818,
"band_gap": 0.0224000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0008399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.431000Z",
"spacegroup": 4
}
]
}