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{
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"updated_at": "2021-11-28T01:34:29.181000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:39:07.155305Z",
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{
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"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,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:17.446000Z",
"spacegroup": 1
},
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
"nsites": 156,
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"elements": [
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"Mn",
"Al",
"O"
],
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"density": 4.238786357302388,
"density_atomic": 0.0889075144525645,
"volume": 1754.6323385660708,
"volume_molar": 6.773489054418497,
"formula_full": "Sr4 Ca28 Mn24 Al8 O92",
"formula_reduced": "SrCa7Mn6Al2O23",
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"energy": -1183.99537107,
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"updated_at": "2021-11-28T01:35:34.248000Z",
"spacegroup": 1
},
{
"id": "mp-604909",
"created_at": "2022-09-04T14:42:23.288111Z",
"structure_string": "Ca32 Si16 H16 C8 O88\n1.0\n23.630185 0.000000 0.000000\n0.000000 7.642999 0.000000\n0.000000 3.783294 11.024577\nCa Si H C O\n32 16 16 8 88\ndirect\n0.693601 0.402955 0.940349 Ca\n0.192395 0.094996 0.556425 Ca\n0.544156 0.938458 0.377241 Ca\n0.806399 0.402955 0.440349 Ca\n0.456671 0.566202 0.625451 Ca\n0.954595 0.188755 0.374538 Ca\n0.191476 0.776521 0.193415 Ca\n0.454418 0.310444 0.127643 Ca\n0.808524 0.223479 0.806585 Ca\n0.455844 0.061542 0.622759 Ca\n0.545582 0.689556 0.872357 Ca\n0.190053 0.277996 0.195860 Ca\n0.043329 0.566202 0.125451 Ca\n0.454595 0.811245 0.125462 Ca\n0.955844 0.938458 0.877241 Ca\n0.809947 0.722004 0.804140 Ca\n0.954418 0.689556 0.372357 Ca\n0.307605 0.094996 0.056425 Ca\n0.543329 0.433798 0.374549 Ca\n0.193601 0.597045 0.559651 Ca\n0.044156 0.061542 0.122759 Ca\n0.309947 0.277996 0.695860 Ca\n0.045582 0.310444 0.627643 Ca\n0.045405 0.811245 0.625462 Ca\n0.692395 0.905004 0.943575 Ca\n0.691476 0.223479 0.306585 Ca\n0.545405 0.188755 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{
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}