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{
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"results": [
{
"id": "mp-642803",
"created_at": "2022-09-04T14:46:40.592062Z",
"structure_string": "Zr4 H2 Br4\n1.0\n1.766747 10.224067 0.000000\n-1.766747 10.224067 0.000000\n0.000000 1.039708 5.885030\nZr H Br\n4 2 4\ndirect\n0.186789 0.186789 0.048960 Zr\n0.813211 0.813211 0.951040 Zr\n0.315605 0.315605 0.450317 Zr\n0.684395 0.684395 0.549683 Zr\n0.218107 0.218107 0.382240 H\n0.781893 0.781893 0.617760 H\n0.092805 0.092805 0.773051 Br\n0.907195 0.907195 0.226949 Br\n0.409379 0.409379 0.725815 Br\n0.590621 0.590621 0.274185 Br\n",
"nsites": 10,
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"elements": [
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},
{
"id": "mp-1226025",
"created_at": "2022-09-04T14:46:39.839686Z",
"structure_string": "K3 Zr4 Si12 H1 O44\n1.0\n7.415404 0.000000 0.000000\n-0.026121 10.376313 0.000000\n-0.642706 -0.014257 13.659445\nK Zr Si H O\n3 4 12 1 44\ndirect\n0.723391 0.305634 0.112717 K\n0.723361 0.195548 0.611747 K\n0.265648 0.693873 0.891648 K\n0.700009 0.778667 0.298390 Zr\n0.260578 0.289852 0.217039 Zr\n0.249002 0.204005 0.701148 Zr\n0.749023 0.705202 0.803047 Zr\n0.294218 0.203893 0.447841 Si\n0.720150 0.695053 0.052608 Si\n0.714209 0.780474 0.551324 Si\n0.278900 0.285672 0.946942 Si\n0.403217 0.596693 0.155896 Si\n0.589928 0.101165 0.332132 Si\n0.579071 0.393970 0.835733 Si\n0.422838 0.892898 0.671632 Si\n0.001210 0.073774 0.331143 Si\n0.005326 0.566783 0.165409 Si\n0.015158 0.915024 0.671046 Si\n0.985301 0.418506 0.826990 Si\n0.068135 0.861577 0.307207 H\n0.574762 0.947433 0.310435 O\n0.420834 0.442272 0.168076 O\n0.433739 0.047763 0.688776 O\n0.567930 0.549977 0.824478 O\n0.332893 0.054953 0.978939 O\n0.578151 0.516240 0.592679 O\n0.769237 0.062769 0.017901 O\n0.339250 0.577472 0.480928 O\n0.961948 0.913718 0.318864 O\n0.040380 0.419042 0.196415 O\n0.040543 0.070120 0.678437 O\n0.957997 0.572766 0.813872 O\n0.805302 0.135500 0.353812 O\n0.190784 0.638096 0.131501 O\n0.211798 0.845074 0.655696 O\n0.791712 0.349371 0.852274 O\n0.138759 0.090759 0.427451 O\n0.852772 0.569008 0.072720 O\n0.882105 0.881449 0.573729 O\n0.128059 0.399154 0.923552 O\n0.050943 0.001958 0.040487 O\n0.054747 0.521357 0.461979 O\n0.912862 0.017879 0.981038 O\n0.193755 0.532628 0.519325 O\n0.719207 0.726095 0.441479 O\n0.260498 0.229716 0.057863 O\n0.283252 0.253771 0.559380 O\n0.749482 0.757321 0.946933 O\n0.489572 0.671982 0.251497 O\n0.501573 0.184895 0.241939 O\n0.482715 0.319517 0.742135 O\n0.514488 0.815019 0.764866 O\n0.496026 0.138478 0.435817 O\n0.507841 0.649219 0.058362 O\n0.524397 0.855544 0.570635 O\n0.482389 0.347925 0.937351 O\n0.772976 0.796923 0.143949 O\n0.265945 0.316579 0.365867 O\n0.242904 0.172604 0.863261 O\n0.733731 0.664434 0.636754 O\n0.917804 0.654143 0.253409 O\n0.083504 0.135840 0.234942 O\n0.064869 0.346114 0.732850 O\n0.926896 0.848860 0.765706 O\n",
"nsites": 64,
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"elements": [
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"chemical_system": "H-K-O-Si-Zr",
"density": 2.4081286015600893,
"density_atomic": 0.06089323397775287,
"volume": 1051.0198887348006,
"volume_molar": 9.88967142425079,
"formula_full": "K3 Zr4 Si12 H1 O44",
"formula_reduced": "K3Zr4Si12HO44",
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"energy": -493.32835064,
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"spacegroup": 1
},
{
"id": "mp-776969",
"created_at": "2022-09-04T14:46:39.919906Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n-5.061378 0.000000 0.000000\n-0.014516 -8.733749 0.000000\n1.697778 2.804657 19.281627\nLi Ti Cr O\n32 3 13 48\ndirect\n0.984289 0.168399 0.249388 Li\n0.874142 0.374133 0.374829 Li\n0.749744 0.252121 0.000608 Li\n0.742922 0.921135 0.000699 Li\n0.991345 0.169330 0.749919 Li\n0.752187 0.577321 0.500154 Li\n0.872410 0.375396 0.876074 Li\n0.749818 0.249894 0.499836 Li\n0.747376 0.922688 0.499448 Li\n0.626772 0.125406 0.124798 Li\n0.757700 0.578600 0.999981 Li\n0.510345 0.331142 0.249736 Li\n0.626202 0.126335 0.625242 Li\n0.501768 0.000144 0.249714 Li\n0.493963 0.669659 0.249296 Li\n0.516639 0.334212 0.750734 Li\n0.372738 0.875371 0.375588 Li\n0.500097 0.000157 0.750141 Li\n0.255313 0.749000 0.999307 Li\n0.482906 0.665671 0.749321 Li\n0.243618 0.420142 0.999752 Li\n0.373971 0.873991 0.874901 Li\n0.255453 0.078583 0.499092 Li\n0.250048 0.749599 0.499858 Li\n0.123194 0.624222 0.125046 Li\n0.244743 0.421772 0.500695 Li\n0.009681 0.832325 0.250493 Li\n0.253040 0.077929 0.000204 Li\n0.127485 0.624366 0.623916 Li\n0.001183 0.498036 0.250138 Li\n0.008644 0.830704 0.750431 Li\n0.000025 0.500290 0.750014 Li\n0.868319 0.711201 0.873061 Ti\n0.369138 0.211426 0.372980 Ti\n0.131284 0.288570 0.627129 Ti\n0.879435 0.703264 0.375959 Cr\n0.869389 0.038084 0.374367 Cr\n0.880203 0.047707 0.876023 Cr\n0.629213 0.796667 0.125837 Cr\n0.620109 0.461392 0.125366 Cr\n0.620554 0.797084 0.623788 Cr\n0.630917 0.461888 0.625114 Cr\n0.379733 0.547953 0.375239 Cr\n0.368843 0.537844 0.875096 Cr\n0.380342 0.202839 0.876524 Cr\n0.122676 0.952865 0.124284 Cr\n0.129715 0.288434 0.124542 Cr\n0.120441 0.952225 0.624434 Cr\n0.964040 0.100956 0.068460 O\n0.933887 0.786868 0.068719 O\n0.925911 0.427279 0.068626 O\n0.965481 0.103772 0.568954 O\n0.816382 0.963688 0.181308 O\n0.824077 0.323279 0.181388 O\n0.935416 0.787847 0.568566 O\n0.919420 0.428964 0.567614 O\n0.785310 0.649451 0.181702 O\n0.715639 0.858844 0.319832 O\n0.813813 0.958874 0.681308 O\n0.827269 0.321015 0.684074 O\n0.687076 0.541088 0.318675 O\n0.672817 0.178770 0.315799 O\n0.782175 0.641186 0.679888 O\n0.712318 0.860400 0.818476 O\n0.468761 0.604351 0.069424 O\n0.564801 0.712282 0.431239 O\n0.580157 0.070809 0.432104 O\n0.674143 0.533017 0.819068 O\n0.686760 0.174393 0.818265 O\n0.433070 0.922339 0.067775 O\n0.416227 0.283307 0.068760 O\n0.534895 0.396234 0.430981 O\n0.462029 0.611775 0.568568 O\n0.568218 0.712344 0.931171 O\n0.566449 0.074191 0.933081 O\n0.317680 0.827195 0.182243 O\n0.333557 0.466661 0.181322 O\n0.433836 0.925490 0.567288 O\n0.431941 0.287387 0.569069 O\n0.537134 0.387943 0.931678 O\n0.280538 0.145085 0.180626 O\n0.213090 0.360505 0.318138 O\n0.313347 0.825535 0.682077 O\n0.325762 0.467120 0.681136 O\n0.186673 0.674613 0.317612 O\n0.173548 0.032720 0.318545 O\n0.287728 0.139763 0.681871 O\n0.217719 0.358911 0.820298 O\n0.066318 0.574699 0.432464 O\n0.068161 0.212604 0.430788 O\n0.172607 0.679106 0.816205 O\n0.186092 0.041288 0.818966 O\n0.037609 0.888511 0.431111 O\n0.080814 0.571243 0.932707 O\n0.064340 0.212559 0.931565 O\n0.034894 0.896222 0.931371 O\n",
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"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
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{
"id": "mp-756994",
"created_at": "2022-09-04T14:46:40.205384Z",
"structure_string": "Li7 Fe7 Si1 O16\n1.0\n5.112476 0.000000 0.000000\n0.012082 5.557493 0.000000\n0.016649 0.018338 13.083606\nLi Fe Si O\n7 7 1 16\ndirect\n0.007545 0.918229 0.811827 Li\n0.506354 0.585339 0.560223 Li\n0.504588 0.584111 0.063861 Li\n0.013511 0.424280 0.436134 Li\n0.008529 0.419099 0.939106 Li\n0.500284 0.065509 0.191885 Li\n0.507295 0.081727 0.687167 Li\n0.002897 0.920663 0.062074 Fe\n0.006497 0.919761 0.563263 Fe\n0.505945 0.583204 0.813096 Fe\n0.006943 0.416392 0.686560 Fe\n0.010122 0.421169 0.190387 Fe\n0.500613 0.077398 0.431426 Fe\n0.502687 0.083714 0.937035 Fe\n0.501870 0.573658 0.313630 Si\n0.625890 0.929656 0.059091 O\n0.629114 0.933368 0.553925 O\n0.574108 0.861998 0.319472 O\n0.613760 0.911897 0.817444 O\n0.113593 0.589411 0.566451 O\n0.110050 0.590561 0.069728 O\n0.182469 0.537400 0.309256 O\n0.129949 0.572021 0.807809 O\n0.629544 0.429858 0.690651 O\n0.630147 0.448069 0.208841 O\n0.612487 0.419360 0.415008 O\n0.612183 0.413287 0.934276 O\n0.122128 0.104772 0.172871 O\n0.112349 0.087138 0.684643 O\n0.137537 0.094209 0.451187 O\n0.127610 0.072172 0.939621 O\n",
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{
"id": "mp-1183780",
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"structure_string": "Dy1 Ho1 Tl2\n1.0\n0.000000 3.787462 3.787462\n3.787462 0.000000 3.787462\n3.787462 3.787462 0.000000\nDy Ho Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
"id": "mp-644244",
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"structure_string": "Rb8 Mg4 H16\n1.0\n7.316331 0.000000 0.000000\n0.000000 10.832398 0.000000\n0.000000 0.000000 13.222050\nRb Mg H\n8 4 16\ndirect\n0.250000 0.117823 0.059227 Rb\n0.250000 0.617823 0.440773 Rb\n0.750000 0.882177 0.940773 Rb\n0.750000 0.382177 0.559227 Rb\n0.250000 0.431741 0.816120 Rb\n0.250000 0.931741 0.683880 Rb\n0.750000 0.568259 0.183880 Rb\n0.750000 0.068259 0.316120 Rb\n0.250000 0.772874 0.927481 Mg\n0.250000 0.272874 0.572519 Mg\n0.750000 0.227126 0.072519 Mg\n0.750000 0.727126 0.427481 Mg\n0.250000 0.606710 0.955871 H\n0.250000 0.106710 0.544129 H\n0.750000 0.393290 0.044129 H\n0.750000 0.893290 0.455871 H\n0.250000 0.871067 0.042287 H\n0.250000 0.371067 0.457713 H\n0.750000 0.128933 0.957713 H\n0.750000 0.628933 0.542287 H\n0.056314 0.821019 0.842880 H\n0.443686 0.321019 0.657120 H\n0.556314 0.178981 0.157120 H\n0.943686 0.678981 0.342880 H\n0.943686 0.178981 0.157120 H\n0.556314 0.678981 0.342880 H\n0.443686 0.821019 0.842880 H\n0.056314 0.321019 0.657120 H\n",
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{
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"structure_string": "La8 In4 Si8\n1.0\n4.438770 0.000000 0.000000\n0.000000 7.717219 0.000000\n0.000000 0.000000 14.936541\nLa In Si\n8 4 8\ndirect\n0.500000 0.750774 0.035311 La\n0.500000 0.249226 0.964689 La\n0.500000 0.250774 0.464689 La\n0.500000 0.749226 0.535311 La\n0.500000 0.612103 0.283125 La\n0.500000 0.387897 0.716875 La\n0.500000 0.112103 0.216875 La\n0.500000 0.887897 0.783125 La\n0.000000 0.935294 0.376230 In\n0.000000 0.064706 0.623770 In\n0.000000 0.435294 0.123770 In\n0.000000 0.564706 0.876230 In\n0.000000 0.551116 0.424013 Si\n0.000000 0.448884 0.575987 Si\n0.000000 0.051116 0.075987 Si\n0.000000 0.948884 0.924013 Si\n0.000000 0.821328 0.183424 Si\n0.000000 0.178672 0.816576 Si\n0.000000 0.321328 0.316576 Si\n0.000000 0.678672 0.683424 Si\n",
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"formula_full": "La8 In4 Si8",
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},
{
"id": "mp-1520747",
"created_at": "2022-09-04T14:46:40.594309Z",
"structure_string": "K1 Pr1 Fe4 O12\n1.0\n0.000000 3.855167 3.842645\n0.000000 -3.855167 3.842645\n7.725952 0.000000 0.000000\nK Pr Fe O\n1 1 4 12\ndirect\n0.001503 0.001503 0.000000 K\n0.499410 0.499410 0.500000 Pr\n0.499383 0.000223 0.754505 Fe\n0.499383 0.000223 0.245495 Fe\n0.000223 0.499383 0.245495 Fe\n0.000223 0.499383 0.754505 Fe\n0.729162 0.270046 0.739291 O\n0.270046 0.729162 0.739291 O\n0.270046 0.729162 0.260709 O\n0.729162 0.270046 0.260709 O\n0.751432 0.751432 0.751018 O\n0.248312 0.248312 0.721417 O\n0.248312 0.248312 0.278583 O\n0.751432 0.751432 0.248982 O\n0.492910 0.013645 0.000000 O\n0.514339 0.979877 0.500000 O\n0.013645 0.492910 -0.000000 O\n0.979877 0.514339 0.500000 O\n",
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