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{
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"structure_string": "Al32 O48\n1.0\n2.838366 4.872166 0.000000\n-2.838366 4.872166 0.000000\n0.000000 0.306506 27.539165\nAl O\n32 48\ndirect\n0.835414 0.835414 0.083299 Al\n0.999968 0.999968 0.006585 Al\n0.004694 0.004694 0.190692 Al\n0.324248 0.836200 0.082770 Al\n0.652562 0.652562 0.170971 Al\n0.674719 0.674719 0.353542 Al\n0.836200 0.324248 0.082770 Al\n0.000349 0.500862 0.250397 Al\n0.164849 0.164849 0.419552 Al\n0.346987 0.346987 0.330386 Al\n0.500862 0.000349 0.250397 Al\n0.325649 0.325649 0.146210 Al\n0.334383 0.334383 0.523167 Al\n0.674947 0.164007 0.419720 Al\n0.835056 0.835056 0.579691 Al\n0.164007 0.674947 0.419720 Al\n0.996557 0.996557 0.311540 Al\n0.005013 0.005013 0.687303 Al\n0.325347 0.835931 0.579392 Al\n0.653297 0.653297 0.668589 Al\n0.500916 0.000637 0.748129 Al\n0.835931 0.325347 0.579392 Al\n0.673584 0.673584 0.849443 Al\n0.665732 0.665732 0.475618 Al\n0.000637 0.500916 0.748129 Al\n0.346570 0.346570 0.828427 Al\n0.325533 0.325533 0.645558 Al\n0.662332 0.169133 0.917978 Al\n0.169133 0.662332 0.917978 Al\n0.996638 0.996638 0.810693 Al\n0.170716 0.170716 0.917378 Al\n0.664729 0.664729 0.981896 Al\n0.700025 0.148617 0.045971 O\n0.997570 0.997570 0.125194 O\n0.148617 0.700025 0.045971 O\n0.150098 0.150098 0.045738 O\n0.348930 0.844000 0.208428 O\n0.506394 0.506394 0.124774 O\n0.511283 0.970674 0.123843 O\n0.844000 0.348930 0.208428 O\n0.678992 0.678992 0.290301 O\n0.664801 0.664801 0.046251 O\n0.824195 0.824195 0.209898 O\n0.970674 0.511283 0.123843 O\n0.030286 0.487859 0.377768 O\n0.176722 0.176722 0.292320 O\n0.155745 0.653026 0.293978 O\n0.321290 0.321290 0.210602 O\n0.487859 0.030286 0.377768 O\n0.334857 0.334857 0.456561 O\n0.493341 0.493341 0.376668 O\n0.653026 0.155745 0.293978 O\n0.668164 0.165377 0.547007 O\n0.835282 0.835282 0.453166 O\n0.002471 0.002471 0.379410 O\n0.835377 0.329932 0.453264 O\n0.165377 0.668164 0.547007 O\n0.997839 0.997839 0.620257 O\n0.165772 0.165772 0.547072 O\n0.329932 0.835377 0.453264 O\n0.347618 0.845982 0.705784 O\n0.506616 0.506616 0.623496 O\n0.665129 0.665129 0.543311 O\n0.845982 0.347618 0.705784 O\n0.512574 0.969050 0.622447 O\n0.678311 0.678311 0.786405 O\n0.825635 0.825635 0.707377 O\n0.969050 0.512574 0.622447 O\n0.018230 0.492074 0.875120 O\n0.176433 0.176433 0.790805 O\n0.322555 0.322555 0.709613 O\n0.334495 0.334495 0.947570 O\n0.154363 0.653883 0.792603 O\n0.492074 0.018230 0.875120 O\n0.496703 0.496703 0.873831 O\n0.653883 0.154363 0.792603 O\n0.841556 0.841556 0.956505 O\n0.842379 0.314993 0.956389 O\n0.001531 0.001531 0.879528 O\n0.314993 0.842379 0.956389 O\n",
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"density_atomic": 0.10503130233775876,
"volume": 761.6776924534049,
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"formula_full": "Al32 O48",
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"energy": -626.91686753,
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"updated_at": "2021-11-28T01:35:09.358000Z",
"spacegroup": 8
},
{
"id": "mp-626690",
"created_at": "2022-09-04T14:41:19.035779Z",
"structure_string": "Tl8 H8 O8\n1.0\n4.424905 0.000000 0.000000\n-0.110756 4.509047 0.000000\n-0.054512 -0.427331 22.114486\nTl H O\n8 8 8\ndirect\n0.632775 0.921505 0.935920 Tl\n0.035153 0.350076 0.057398 Tl\n0.072315 0.336384 0.558020 Tl\n0.650733 0.906952 0.439277 Tl\n0.168427 0.958990 0.808408 Tl\n0.067495 0.850851 0.184839 Tl\n0.577299 0.348171 0.684149 Tl\n0.651236 0.429608 0.311918 Tl\n0.030906 0.870910 0.664056 H\n0.180037 0.231221 0.263120 H\n0.692935 0.728047 0.762559 H\n0.532146 0.375695 0.166690 H\n0.270253 0.806316 0.516579 H\n0.141820 0.462199 0.411436 H\n0.087890 0.464506 0.913236 H\n0.271689 0.824175 0.019242 H\n0.921984 0.914651 0.701491 O\n0.086442 0.114415 0.295820 O\n0.582086 0.611242 0.792857 O\n0.401041 0.406005 0.201770 O\n0.391144 0.899092 0.549501 O\n0.141368 0.576064 0.449501 O\n0.106615 0.596560 0.948724 O\n0.390658 0.942347 0.048965 O\n",
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"formula_full": "Tl8 H8 O8",
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"updated_at": "2021-11-28T01:35:18.355000Z",
"spacegroup": 1
},
{
"id": "mp-1223394",
"created_at": "2022-09-04T14:41:19.039248Z",
"structure_string": "K4 Ta4 Ti4 O20\n1.0\n3.827449 0.000000 0.000000\n0.000000 6.482014 0.000000\n0.000000 0.000000 18.967812\nK Ta Ti O\n4 4 4 20\ndirect\n0.250000 0.776906 0.195166 K\n0.250000 0.276906 0.304834 K\n0.750000 0.223094 0.804834 K\n0.750000 0.723094 0.695166 K\n0.250000 0.772289 0.892234 Ta\n0.250000 0.272289 0.607766 Ta\n0.750000 0.227711 0.107766 Ta\n0.750000 0.727711 0.392234 Ta\n0.250000 0.318526 0.966050 Ti\n0.250000 0.818526 0.533950 Ti\n0.750000 0.681474 0.033950 Ti\n0.750000 0.181474 0.466050 Ti\n0.250000 0.647199 0.009098 O\n0.250000 0.147199 0.490902 O\n0.750000 0.352801 0.990902 O\n0.750000 0.852801 0.509098 O\n0.250000 0.841211 0.799420 O\n0.250000 0.341211 0.700580 O\n0.750000 0.158789 0.200580 O\n0.750000 0.658789 0.299420 O\n0.250000 0.063947 0.929386 O\n0.250000 0.563947 0.570614 O\n0.750000 0.936053 0.070614 O\n0.750000 0.436053 0.429386 O\n0.250000 0.238208 0.079719 O\n0.250000 0.738208 0.420281 O\n0.750000 0.761792 0.920281 O\n0.750000 0.261792 0.579719 O\n0.250000 0.463575 0.881537 O\n0.250000 0.963575 0.618463 O\n0.750000 0.536425 0.118463 O\n0.750000 0.036425 0.381537 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.910657125839153,
"density_atomic": 0.06800069706754792,
"volume": 470.58341134669644,
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"formula_full": "K4 Ta4 Ti4 O20",
"formula_reduced": "KTaTiO5",
"formula_anonymous": "ABCD5",
"energy": -286.1230169,
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"updated_at": "2021-11-28T01:35:16.342000Z",
"spacegroup": 62
},
{
"id": "mp-26203",
"created_at": "2022-09-04T14:41:19.043787Z",
"structure_string": "Li6 Co4 P10 O32\n1.0\n6.931990 0.000000 0.000000\n0.000000 5.057679 0.000000\n0.000000 0.753847 18.185945\nLi Co P O\n6 4 10 32\ndirect\n0.327781 0.739755 0.534252 Li\n0.979218 0.500000 0.750000 Li\n0.672219 0.260245 0.465748 Li\n0.327781 0.260245 0.965748 Li\n0.020782 0.500000 0.250000 Li\n0.672219 0.739755 0.034252 Li\n0.826802 0.732579 0.589374 Co\n0.173198 0.732579 0.089374 Co\n0.826802 0.267421 0.910626 Co\n0.173198 0.267421 0.410626 Co\n0.531709 0.261197 0.624338 P\n0.245069 0.000000 0.250000 P\n0.874325 0.772937 0.413630 P\n0.468291 0.738803 0.375662 P\n0.754931 0.000000 0.750000 P\n0.531709 0.738803 0.875662 P\n0.874325 0.227063 0.086370 P\n0.468291 0.261197 0.124338 P\n0.125675 0.227063 0.586370 P\n0.125675 0.772937 0.913630 P\n0.081496 0.061789 0.929023 O\n0.134089 0.822648 0.200878 O\n0.612648 0.806568 0.794676 O\n0.023044 0.621237 0.370110 O\n0.976956 0.378763 0.629890 O\n0.918504 0.061789 0.429023 O\n0.387352 0.193432 0.205324 O\n0.552628 0.444292 0.892149 O\n0.796415 0.617066 0.481670 O\n0.688430 0.801431 0.356865 O\n0.447372 0.444292 0.392149 O\n0.382888 0.081379 0.068312 O\n0.447372 0.555708 0.107851 O\n0.552628 0.555708 0.607851 O\n0.918504 0.938211 0.070977 O\n0.688430 0.198569 0.143135 O\n0.023044 0.378763 0.129890 O\n0.382888 0.918621 0.431688 O\n0.865911 0.177352 0.799122 O\n0.617112 0.081379 0.568312 O\n0.865911 0.822648 0.700878 O\n0.612648 0.193432 0.705324 O\n0.311570 0.198569 0.643135 O\n0.976956 0.621237 0.870110 O\n0.311570 0.801431 0.856865 O\n0.134089 0.177352 0.299122 O\n0.796415 0.382934 0.018330 O\n0.387352 0.806568 0.294676 O\n0.617112 0.918621 0.931688 O\n0.203585 0.617066 0.981670 O\n0.081496 0.938211 0.570977 O\n0.203585 0.382934 0.518330 O\n",
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"formula_full": "Li6 Co4 P10 O32",
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},
{
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"structure_string": "Na4 Ca34 V4 P28 O112\n1.0\n10.440626 0.000000 0.000000\n-5.204410 12.847732 0.000000\n-0.005204 -4.250410 17.575638\nNa Ca V P O\n4 34 4 28 112\ndirect\n0.850028 0.719828 0.088894 Na\n0.814418 0.629528 0.269189 Na\n0.401198 0.219714 0.140358 Na\n0.067616 0.129383 0.022843 Na\n0.279214 0.000307 0.898922 Ca\n0.515624 0.002121 0.688590 Ca\n0.704837 0.999468 0.913241 Ca\n0.349739 0.720031 0.590973 Ca\n0.070930 0.718457 0.891266 Ca\n0.976154 0.501630 0.649272 Ca\n0.658373 0.718912 0.880768 Ca\n0.193190 0.398399 0.538363 Ca\n0.910547 0.399792 0.833968 Ca\n0.237473 0.503763 0.938917 Ca\n0.540270 0.501586 0.663944 Ca\n0.899013 0.220130 0.639720 Ca\n0.494889 0.399640 0.828131 Ca\n0.311029 0.220228 0.629482 Ca\n0.775462 0.002254 0.398340 Ca\n0.121515 0.222120 0.837459 Ca\n0.015142 0.997359 0.189139 Ca\n0.213311 0.002998 0.412895 Ca\n0.737877 0.899041 0.583885 Ca\n0.566002 0.721886 0.390890 Ca\n0.155231 0.899368 0.577826 Ca\n0.955720 0.898360 0.788531 Ca\n0.472209 0.497956 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