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{
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{
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"updated_at": "2021-11-28T01:35:49.941000Z",
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},
{
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{
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"created_at": "2022-09-04T14:45:06.918078Z",
"structure_string": "Li30 Mn6 Si24 O72\n1.0\n10.335096 7.250329 0.000000\n-10.335096 7.250329 0.000000\n0.000000 6.965389 10.134748\nLi Mn Si O\n30 6 24 72\ndirect\n0.197698 0.008895 0.327933 Li\n0.198271 0.189575 0.475416 Li\n0.501852 0.535586 0.140157 Li\n0.503914 0.966734 0.358358 Li\n0.585492 0.108241 0.097674 Li\n0.583374 0.478069 0.316336 Li\n0.831781 0.989679 0.141713 Li\n0.831663 0.841713 0.026424 Li\n0.891759 0.414508 0.902326 Li\n0.895973 0.477770 0.204672 Li\n0.000363 0.999682 0.263481 Li\n0.999815 0.000185 0.500000 Li\n0.000318 0.999637 0.736519 Li\n0.991105 0.802302 0.672067 Li\n0.990776 0.189080 0.336222 Li\n0.010321 0.168219 0.858287 Li\n0.011132 0.841204 0.133039 Li\n0.033325 0.536623 0.325128 Li\n0.033266 0.496085 0.641642 Li\n0.158796 0.988868 0.866961 Li\n0.158287 0.168337 0.973576 Li\n0.288565 0.578131 0.210793 Li\n0.290231 0.709769 0.500000 Li\n0.421869 0.711435 0.789207 Li\n0.464414 0.498148 0.859843 Li\n0.463377 0.966675 0.674872 Li\n0.521931 0.416626 0.683664 Li\n0.522230 0.104027 0.795328 Li\n0.810425 0.801729 0.524584 Li\n0.810920 0.009224 0.663778 Li\n0.485738 0.243427 0.256702 Mn\n0.512985 0.755010 0.244355 Mn\n0.756573 0.514262 0.743298 Mn\n0.243285 0.756715 0.000000 Mn\n0.244990 0.487015 0.755645 Mn\n0.757080 0.242920 0.500000 Mn\n0.260273 0.791847 0.261095 Si\n0.260563 0.466508 0.479219 Si\n0.726753 0.006006 0.965995 Si\n0.729047 0.721858 0.306276 Si\n0.726082 0.991256 0.473546 Si\n0.726810 0.735544 0.800197 Si\n0.738673 0.202623 0.246485 Si\n0.739006 0.537138 0.015246 Si\n0.798097 0.536746 0.448289 Si\n0.797377 0.261327 0.753515 Si\n0.993430 0.721601 0.971490 Si\n0.993994 0.273247 0.034005 Si\n0.008388 0.735085 0.464878 Si\n0.008744 0.273918 0.526454 Si\n0.208153 0.739727 0.738905 Si\n0.205799 0.467143 0.054033 Si\n0.264915 0.991612 0.535122 Si\n0.264456 0.273190 0.199803 Si\n0.278399 0.006570 0.028510 Si\n0.278142 0.270953 0.693724 Si\n0.463254 0.201903 0.551711 Si\n0.462862 0.260994 0.984754 Si\n0.532857 0.794201 0.945967 Si\n0.533492 0.739437 0.520781 Si\n0.154994 0.751073 0.412486 O\n0.155540 0.404828 0.431625 O\n0.347741 0.060185 0.374545 O\n0.347993 0.288617 0.276473 O\n0.394993 0.571107 0.344278 O\n0.390805 0.814604 0.267636 O\n0.478639 0.683565 0.094281 O\n0.479706 0.794714 0.428406 O\n0.506260 0.298038 0.404227 O\n0.507193 0.209899 0.088201 O\n0.599985 0.438306 0.149886 O\n0.599987 0.163720 0.250352 O\n0.645321 0.940932 0.127076 O\n0.648261 0.706272 0.226033 O\n0.651662 0.933198 0.901962 O\n0.654610 0.720518 0.445124 O\n0.718580 0.661062 0.944419 O\n0.716147 0.057291 0.338444 O\n0.739511 0.151857 0.911538 O\n0.740759 0.588337 0.348601 O\n0.790101 0.492807 0.911799 O\n0.791409 0.297712 0.297666 O\n0.837824 0.437764 0.413234 O\n0.836280 0.400013 0.749648 O\n0.847950 0.588237 0.063266 O\n0.848143 0.260489 0.088462 O\n0.859500 0.988403 0.432917 O\n0.859488 0.872076 0.706264 O\n0.863029 0.010926 0.922896 O\n0.865135 0.852920 0.212735 O\n0.942709 0.283853 0.661556 O\n0.942567 0.660496 0.395125 O\n0.939815 0.652259 0.625455 O\n0.940137 0.287915 0.435268 O\n0.988400 0.852902 0.932042 O\n0.989074 0.136971 0.077104 O\n0.011886 0.871575 0.422283 O\n0.011597 0.140500 0.567083 O\n0.058381 0.707053 0.067564 O\n0.059068 0.354679 0.872924 O\n0.066802 0.348338 0.098038 O\n0.066574 0.718454 0.835122 O\n0.128425 0.988114 0.577717 O\n0.127924 0.140512 0.293736 O\n0.147098 0.011600 0.067958 O\n0.147080 0.134865 0.787265 O\n0.185396 0.609195 0.732364 O\n0.177702 0.572272 0.084144 O\n0.204797 0.684210 0.222339 O\n0.205286 0.520294 0.571594 O\n0.248927 0.845006 0.587514 O\n0.248395 0.404191 0.163676 O\n0.316435 0.521361 0.905719 O\n0.315790 0.795203 0.777661 O\n0.281546 0.933426 0.164878 O\n0.279482 0.345390 0.554876 O\n0.292947 0.941619 0.932436 O\n0.293728 0.351739 0.773967 O\n0.339504 0.057433 0.604875 O\n0.338938 0.281420 0.055581 O\n0.411763 0.152050 0.936734 O\n0.411663 0.259241 0.651399 O\n0.428893 0.605007 0.655722 O\n0.427728 0.822298 0.915856 O\n0.561694 0.400015 0.850114 O\n0.562236 0.162176 0.586766 O\n0.595172 0.844460 0.568375 O\n0.595809 0.751605 0.836324 O\n0.712085 0.059863 0.564732 O\n0.711383 0.652007 0.723527 O\n0.701962 0.493740 0.595773 O\n0.702288 0.208591 0.702334 O\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:51.690000Z",
"spacegroup": 5
},
{
"id": "mp-686465",
"created_at": "2022-09-04T14:41:58.612669Z",
"structure_string": "Gd16 Ti16 O56\n1.0\n6.285314 0.014800 3.660772\n2.109058 5.920918 3.660772\n0.140399 0.099277 29.050010\nGd Ti O\n16 16 56\ndirect\n0.500977 -0.001204 -0.000323 Gd\n0.476294 0.476294 0.013526 Gd\n0.498939 0.000704 0.250200 Gd\n-0.001184 -0.001184 0.125014 Gd\n0.523634 0.523634 0.236322 Gd\n-0.001204 0.500977 -0.000323 Gd\n0.501072 0.000748 0.498076 Gd\n0.005723 0.005723 0.375037 Gd\n0.000704 0.498939 0.250200 Gd\n-0.005637 -0.005637 0.503304 Gd\n0.498896 -0.000690 0.751948 Gd\n-0.000552 -0.000552 0.624973 Gd\n0.000748 0.501072 0.498076 Gd\n0.007891 0.007891 0.745637 Gd\n-0.006202 -0.006202 0.875347 Gd\n-0.000690 0.498896 0.751948 Gd\n0.018979 0.018979 0.988693 Ti\n0.502041 0.000223 0.123985 Ti\n0.499060 0.499060 0.125177 Ti\n0.506128 0.002146 0.371332 Ti\n0.987533 0.987533 0.258899 Ti\n0.000223 0.502041 0.123985 Ti\n0.497764 0.497764 0.375162 Ti\n0.500637 0.001186 0.624394 Ti\n0.505601 0.505601 0.497867 Ti\n0.500132 0.500132 0.624901 Ti\n0.002146 0.506128 0.371332 Ti\n0.497523 0.497523 0.750781 Ti\n0.495494 -0.000685 0.877725 Ti\n0.001186 0.500637 0.624394 Ti\n0.502262 0.502262 0.874785 Ti\n-0.000685 0.495494 0.877725 Ti\n0.107480 0.107480 0.029741 O\n0.261445 0.261445 0.097689 O\n0.074485 0.693522 0.043419 O\n0.174070 0.596914 0.137092 O\n0.107955 0.107955 0.283658 O\n0.693522 0.074485 0.043419 O\n0.606925 0.606925 0.041603 O\n0.596914 0.174070 0.137092 O\n0.139168 0.613276 0.290174 O\n0.190623 0.190623 0.387783 O\n0.401903 0.826177 0.113101 O\n0.392697 0.392697 0.208479 O\n0.178183 0.572957 0.394091 O\n0.304805 0.925264 0.207032 O\n0.826177 0.401903 0.113101 O\n0.126136 0.126136 0.530607 O\n0.613276 0.139168 0.290174 O\n0.599042 0.599042 0.288956 O\n0.739718 0.739718 0.152408 O\n0.925264 0.304805 0.207032 O\n0.572957 0.178183 0.394091 O\n0.171077 0.171077 0.644802 O\n0.172551 0.578937 0.543097 O\n0.412931 0.833443 0.356751 O\n0.425646 0.425646 0.456232 O\n0.172083 0.577762 0.644099 O\n0.123847 0.123847 0.780649 O\n0.424670 0.828565 0.455992 O\n0.833443 0.412931 0.356751 O\n0.892042 0.892042 0.220202 O\n0.578937 0.172551 0.543097 O\n0.580815 0.580815 0.542254 O\n0.828565 0.424670 0.455992 O\n0.839624 0.839624 0.353422 O\n0.577762 0.172083 0.644099 O\n0.158640 0.158640 0.897717 O\n0.171010 0.573525 0.794825 O\n0.419011 0.419011 0.708017 O\n0.422045 0.826875 0.606228 O\n0.826875 0.422045 0.606228 O\n0.875813 0.875813 0.469538 O\n0.166577 0.586787 0.893303 O\n0.419997 0.826832 0.707212 O\n0.573525 0.171010 0.794825 O\n0.574922 0.574922 0.793885 O\n0.829027 0.829027 0.605115 O\n0.826832 0.419997 0.707212 O\n0.586787 0.166577 0.893303 O\n0.400474 0.400474 0.961149 O\n0.426213 0.821496 0.856322 O\n0.821496 0.426213 0.856322 O\n0.873825 0.873825 0.719625 O\n0.382901 0.862874 0.960336 O\n0.806834 0.806834 0.863654 O\n0.862874 0.382901 0.960336 O\n0.892152 0.892152 0.966564 O\n",
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{
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{
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"id": "mp-1194921",
"created_at": "2022-09-04T14:45:42.561539Z",
"structure_string": "K10 V18 H40 Pt2 O74\n1.0\n10.338258 0.000000 0.000000\n-0.576979 13.003782 0.000000\n-3.985210 -3.489153 12.868203\nK V H Pt O\n10 18 40 2 74\ndirect\n0.808843 0.049994 0.191007 K\n0.191157 0.950006 0.808993 K\n0.669556 0.726821 0.001515 K\n0.330444 0.273179 0.998485 K\n0.714109 0.810853 0.750673 K\n0.285891 0.189147 0.249327 K\n0.854847 0.840622 0.489194 K\n0.145153 0.159378 0.510806 K\n0.670253 0.502850 0.376791 K\n0.329747 0.497150 0.623209 K\n0.921878 0.252008 0.039319 V\n0.078122 0.747992 0.960681 V\n0.939811 0.422474 0.643285 V\n0.060189 0.577526 0.356715 V\n0.630141 0.325256 0.532292 V\n0.369859 0.674744 0.467708 V\n0.618372 0.237649 0.723663 V\n0.381628 0.762351 0.276337 V\n0.615178 0.153107 0.917822 V\n0.384822 0.846893 0.082178 V\n0.849572 0.092025 0.810643 V\n0.150428 0.907975 0.189357 V\n0.852608 0.175222 0.614828 V\n0.147392 0.824778 0.385172 V\n0.714832 0.489097 0.757620 V\n0.285168 0.510903 0.242380 V\n0.701466 0.402207 0.951887 V\n0.298534 0.597793 0.048113 V\n0.087112 0.493913 0.842267 H\n0.912888 0.506087 0.157733 H\n0.079016 0.411947 0.028481 H\n0.920984 0.588053 0.971519 H\n0.838916 0.285926 0.312813 H\n0.161084 0.714074 0.687187 H\n0.863639 0.256014 0.416907 H\n0.136361 0.743986 0.583093 H\n0.652042 0.105044 0.382782 H\n0.347958 0.894956 0.617218 H\n0.574060 0.994977 0.302058 H\n0.425940 0.005023 0.697942 H\n0.873200 0.829073 0.224902 H\n0.126800 0.170927 0.775098 H\n0.733655 0.793613 0.238265 H\n0.266345 0.206387 0.761735 H\n0.886668 0.906258 0.005483 H\n0.113332 0.093742 0.994517 H\n0.774551 0.970131 0.947709 H\n0.225449 0.029869 0.052291 H\n0.451615 0.871145 0.779174 H\n0.548385 0.128855 0.220826 H\n0.505560 0.881729 0.899831 H\n0.494440 0.118271 0.100169 H\n0.654726 0.984789 0.602802 H\n0.345274 0.015211 0.397198 H\n0.561110 0.882002 0.520822 H\n0.438890 0.117998 0.479178 H\n0.771114 0.623351 0.231596 H\n0.228886 0.376649 0.768404 H\n0.612807 0.628618 0.215028 H\n0.387193 0.371382 0.784972 H\n0.627172 0.282296 0.194881 H\n0.372828 0.717704 0.805119 H\n0.728483 0.352591 0.163920 H\n0.271517 0.647409 0.836080 H\n0.694844 0.653708 0.575151 H\n0.305156 0.346292 0.424849 H\n0.848022 0.641584 0.621277 H\n0.151978 0.358416 0.378723 H\n0.926888 0.337926 0.840415 Pt\n0.073112 0.662074 0.159585 Pt\n0.779243 0.254976 0.866364 O\n0.220757 0.745024 0.133636 O\n0.785474 0.324676 0.703727 O\n0.214526 0.675324 0.296273 O\n0.966188 0.192242 0.768062 O\n0.033812 0.807758 0.231938 O\n0.840463 0.468771 0.894581 O\n0.159537 0.531229 0.105419 O\n0.721253 0.121031 0.680512 O\n0.278747 0.878969 0.319488 O\n0.601997 0.379026 0.797816 O\n0.398003 0.620974 0.202184 O\n0.062829 0.420588 0.793814 O\n0.937171 0.579412 0.206186 O\n0.051044 0.336070 0.984503 O\n0.948956 0.663930 0.015497 O\n0.784424 0.397615 0.528364 O\n0.215576 0.602385 0.471636 O\n0.527038 0.241741 0.600132 O\n0.472962 0.758259 0.399868 O\n0.520250 0.163444 0.770257 O\n0.479750 0.836556 0.229743 O\n0.763711 0.175897 0.034934 O\n0.236289 0.824103 0.965066 O\n0.959199 0.134614 0.946288 O\n0.040801 0.865386 0.053712 O\n0.702456 0.048178 0.847106 O\n0.297544 0.951822 0.152894 O\n0.710308 0.195660 0.508402 O\n0.289692 0.804340 0.491598 O\n0.972292 0.279692 0.607315 O\n0.027708 0.720308 0.392685 O\n0.858396 0.527275 0.717702 O\n0.141604 0.472725 0.282298 O\n0.597786 0.443914 0.623790 O\n0.402214 0.556086 0.376210 O\n0.842035 0.381891 0.061185 O\n0.157965 0.618109 0.938815 O\n0.582303 0.295462 0.956549 O\n0.417697 0.704538 0.043451 O\n0.026171 0.249892 0.150900 O\n0.973829 0.750108 0.849100 O\n0.053366 0.489013 0.614530 O\n0.946634 0.510987 0.385470 O\n0.514882 0.321461 0.421777 O\n0.485118 0.678539 0.578223 O\n0.496580 0.087151 0.943641 O\n0.503420 0.912849 0.056359 O\n0.905375 0.980647 0.763963 O\n0.094625 0.019353 0.236037 O\n0.905877 0.065396 0.562102 O\n0.094123 0.934604 0.437898 O\n0.663357 0.602305 0.805117 O\n0.336643 0.397695 0.194883 O\n0.652995 0.513984 0.003827 O\n0.347005 0.486016 0.996173 O\n0.885161 0.236420 0.351541 O\n0.114839 0.763580 0.648459 O\n0.623597 0.063410 0.308751 O\n0.376403 0.936590 0.691249 O\n0.778748 0.848047 0.216395 O\n0.221252 0.151953 0.783605 O\n0.787974 0.914264 0.985073 O\n0.212026 0.085736 0.014927 O\n0.489617 0.830820 0.832068 O\n0.510383 0.169180 0.167932 O\n0.648837 0.906940 0.574509 O\n0.351163 0.093060 0.425491 O\n0.703757 0.654975 0.264277 O\n0.296243 0.345025 0.735723 O\n0.697945 0.345421 0.222548 O\n0.302055 0.654579 0.777452 O\n0.786118 0.676353 0.574588 O\n0.213882 0.323647 0.425412 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"Pt",
"O"
],
"chemical_system": "H-K-O-Pt-V",
"density": 2.805107613448955,
"density_atomic": 0.08323913189879531,
"volume": 1729.9555715583342,
"volume_molar": 7.23474719477121,
"formula_full": "K10 V18 H40 Pt2 O74",
"formula_reduced": "K5V9H20PtO37",
"formula_anonymous": "AB5C9D20E37",
"energy": -953.73519866,
"energy_per_atom": -6.623161101805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -872.29719866,
"band_gap": 1.9297,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.929000Z",
"spacegroup": 2
}
]
}