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{
"id": "mp-780724",
"created_at": "2022-09-04T14:43:12.384046Z",
"structure_string": "Li8 Sb8 P16 O56\n1.0\n8.300042 0.000000 0.000000\n0.000000 8.383088 0.000000\n0.000000 0.000000 17.223022\nLi Sb P O\n8 8 16 56\ndirect\n0.182833 0.629704 0.256135 Li\n0.199955 0.074465 0.246887 Li\n0.300045 0.574465 0.746887 Li\n0.317167 0.129704 0.756135 Li\n0.682833 0.629704 0.243865 Li\n0.699955 0.074465 0.253113 Li\n0.800045 0.574465 0.753113 Li\n0.817167 0.129704 0.743865 Li\n0.012760 0.766712 0.611977 Sb\n0.014208 0.265310 0.882383 Sb\n0.485792 0.765310 0.382383 Sb\n0.487240 0.266712 0.111977 Sb\n0.512760 0.766712 0.888023 Sb\n0.514208 0.265310 0.617617 Sb\n0.985792 0.765310 0.117617 Sb\n0.987240 0.266712 0.388023 Sb\n0.092973 0.664719 0.424329 P\n0.083810 0.371333 0.181302 P\n0.092152 0.359801 0.691718 P\n0.121177 0.658123 0.919164 P\n0.378823 0.158123 0.419164 P\n0.407848 0.859801 0.191718 P\n0.416190 0.871333 0.681302 P\n0.407027 0.164719 0.924329 P\n0.592973 0.664719 0.075671 P\n0.583810 0.371333 0.318698 P\n0.592152 0.359801 0.808282 P\n0.621177 0.658123 0.580836 P\n0.878823 0.158123 0.080836 P\n0.907848 0.859801 0.308282 P\n0.916190 0.871333 0.818698 P\n0.907027 0.164719 0.575671 P\n0.003496 0.516684 0.700792 O\n0.998073 0.640702 0.983433 O\n0.983577 0.999941 0.571160 O\n0.076796 0.811156 0.862258 O\n0.044305 0.279589 0.610518 O\n0.047446 0.235195 0.755938 O\n0.049209 0.394880 0.268111 O\n0.137706 0.734252 0.502459 O\n0.124472 0.539198 0.147759 O\n0.133069 0.512426 0.863438 O\n0.210003 0.207492 0.447977 O\n0.224934 0.876457 0.188259 O\n0.238447 0.670068 0.367110 O\n0.283813 0.747577 0.668325 O\n0.216187 0.247577 0.168325 O\n0.261553 0.170068 0.867110 O\n0.275066 0.376457 0.688259 O\n0.289997 0.707492 0.947977 O\n0.366931 0.012426 0.363438 O\n0.375528 0.039198 0.647759 O\n0.362294 0.234252 0.002459 O\n0.450791 0.894880 0.768111 O\n0.452554 0.735195 0.255938 O\n0.455695 0.779589 0.110518 O\n0.423204 0.311156 0.362258 O\n0.516423 0.499941 0.071160 O\n0.501927 0.140702 0.483433 O\n0.496504 0.016684 0.200792 O\n0.503496 0.516684 0.799208 O\n0.498073 0.640702 0.516567 O\n0.483577 0.999941 0.928840 O\n0.576796 0.811156 0.637742 O\n0.544305 0.279589 0.889482 O\n0.547446 0.235195 0.744062 O\n0.549209 0.394880 0.231889 O\n0.637706 0.734252 0.997541 O\n0.624472 0.539198 0.352241 O\n0.633069 0.512426 0.636562 O\n0.710003 0.207492 0.052023 O\n0.724934 0.876457 0.311741 O\n0.738447 0.670068 0.132890 O\n0.783813 0.747577 0.831675 O\n0.716187 0.247577 0.331675 O\n0.761553 0.170068 0.632890 O\n0.775066 0.376457 0.811741 O\n0.789997 0.707492 0.552023 O\n0.866931 0.012426 0.136562 O\n0.875528 0.039198 0.852241 O\n0.862294 0.234252 0.497541 O\n0.950791 0.894880 0.731889 O\n0.952554 0.735195 0.244062 O\n0.955695 0.779589 0.389482 O\n0.923204 0.311156 0.137742 O\n0.016423 0.499941 0.428840 O\n0.001927 0.140702 0.016567 O\n0.996504 0.016684 0.299208 O\n",
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"elements": [
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],
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"volume": 1198.377569179649,
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"formula_full": "Li8 Sb8 P16 O56",
"formula_reduced": "LiSbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -627.39272061,
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"updated_at": "2021-11-28T01:36:02.201000Z",
"spacegroup": 33
},
{
"id": "mp-1035090",
"created_at": "2022-09-04T14:43:12.388531Z",
"structure_string": "Li1 Mg14 B1 O16\n1.0\n8.395793 0.000000 0.000000\n0.000000 8.395793 -0.000000\n0.000000 -0.000000 4.250430\nLi Mg B O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.243979 0.500000 Mg\n-0.000000 0.756021 0.500000 Mg\n0.500000 0.257858 0.500000 Mg\n0.500000 0.742142 0.500000 Mg\n0.243979 0.000000 0.500000 Mg\n0.257858 0.500000 0.500000 Mg\n0.756021 -0.000000 0.500000 Mg\n0.742142 0.500000 0.500000 Mg\n0.247866 0.247866 0.000000 Mg\n0.247866 0.752134 -0.000000 Mg\n0.752134 0.247866 0.000000 Mg\n0.752134 0.752134 -0.000000 Mg\n0.500000 0.500000 0.000000 B\n0.263358 0.000000 -0.000000 O\n0.291921 0.500000 0.000000 O\n0.736642 -0.000000 0.000000 O\n0.708079 0.500000 0.000000 O\n0.251113 0.251113 0.500000 O\n0.251113 0.748887 0.500000 O\n0.748887 0.251113 0.500000 O\n0.748887 0.748887 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.263358 0.000000 O\n-0.000000 0.736642 -0.000000 O\n0.500000 0.291921 -0.000000 O\n0.500000 0.708079 0.000000 O\n",
"nsites": 32,
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"elements": [
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"B",
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],
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"density_atomic": 0.10680551175409891,
"volume": 299.6100058363507,
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"formula_full": "Li1 Mg14 B1 O16",
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"updated_at": "2021-11-28T01:36:07.482000Z",
"spacegroup": 123
},
{
"id": "mp-1026838",
"created_at": "2022-09-04T14:43:12.540637Z",
"structure_string": "K1 Mg14 Bi1\n1.0\n6.557390 -0.000000 -0.000000\n-3.278695 5.678865 0.000000\n0.000000 -0.000000 10.764601\nK Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.171899 0.835949 0.125000 Mg\n0.163267 0.831633 0.625000 Mg\n0.664051 0.328101 0.125000 Mg\n0.668367 0.336733 0.625000 Mg\n0.664051 0.835949 0.125000 Mg\n0.668367 0.831633 0.625000 Mg\n0.338441 0.161559 0.379563 Mg\n0.338441 0.161559 0.870437 Mg\n0.338441 0.676884 0.379563 Mg\n0.338441 0.676884 0.870437 Mg\n0.823116 0.161559 0.379563 Mg\n0.823116 0.161559 0.870437 Mg\n0.833333 0.666667 0.370826 Mg\n0.833333 0.666667 0.879174 Mg\n0.166667 0.333333 0.625000 Bi\n",
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"elements": [
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"formula_full": "K1 Mg14 Bi1",
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},
{
"id": "mp-1364572",
"created_at": "2022-09-04T14:43:12.367477Z",
"structure_string": "Ca8 Sb16 O32\n1.0\n3.246927 6.212973 0.000000\n-3.246927 6.212973 0.000000\n0.000000 5.330267 23.161195\nCa Sb O\n8 16 32\ndirect\n0.642093 0.642093 0.039495 Ca\n0.125915 0.125915 0.122125 Ca\n0.888513 0.888513 0.275365 Ca\n0.343976 0.343976 0.390245 Ca\n0.615507 0.615507 0.636985 Ca\n0.496712 0.496712 0.500015 Ca\n0.910118 0.910118 0.866149 Ca\n0.764468 0.764468 0.748555 Ca\n0.629660 0.131433 0.121165 Sb\n0.225418 0.225418 0.251092 Sb\n0.131433 0.629660 0.121165 Sb\n0.158368 0.158368 0.542044 Sb\n0.857403 0.357691 0.374308 Sb\n0.570147 0.570147 0.212600 Sb\n0.430148 0.430148 0.781138 Sb\n0.357691 0.857403 0.374308 Sb\n0.133712 0.620928 0.621298 Sb\n0.828217 0.828217 0.476613 Sb\n0.620928 0.133712 0.621298 Sb\n0.909032 0.410725 0.879719 Sb\n0.410725 0.909032 0.879719 Sb\n0.092451 0.092451 0.725862 Sb\n0.999688 0.999688 0.000105 Sb\n0.367557 0.367557 0.953885 Sb\n0.240246 0.817541 0.063176 O\n0.932932 0.932932 0.169452 O\n0.817541 0.240246 0.063176 O\n0.812348 0.812348 0.084430 O\n0.524436 0.524436 0.138032 O\n0.500171 0.032914 0.314235 O\n0.419503 0.918099 0.190373 O\n0.180245 0.180245 0.456777 O\n0.032914 0.500171 0.314235 O\n0.343926 0.343926 0.041276 O\n0.066011 0.066011 0.292405 O\n0.918099 0.419503 0.190373 O\n0.753215 0.317384 0.572285 O\n0.654074 0.654074 0.418937 O\n0.686155 0.157987 0.439032 O\n0.439267 0.439267 0.695512 O\n0.317384 0.753215 0.572285 O\n0.539236 0.539236 0.338957 O\n0.320039 0.320039 0.544452 O\n0.157987 0.686155 0.439032 O\n0.907126 0.907126 0.666606 O\n0.081216 0.584013 0.809878 O\n0.932588 0.435067 0.696091 O\n0.714131 0.714131 0.928758 O\n0.584013 0.081216 0.809878 O\n0.830095 0.830095 0.568970 O\n0.632266 0.632266 0.832446 O\n0.435067 0.932588 0.696091 O\n0.160433 0.160433 0.974378 O\n0.250315 0.716137 0.925459 O\n0.090949 0.090949 0.812298 O\n0.716137 0.250315 0.925459 O\n",
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{
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"structure_string": "Ca4 H48 C8 N28 Cl4 O24\n1.0\n8.612129 0.000000 0.000000\n0.000000 11.636859 0.000000\n-6.925815 0.000000 12.717268\nCa H C N Cl O\n4 48 8 28 4 24\ndirect\n0.869973 0.144367 0.953932 Ca\n0.869973 0.355633 0.453932 Ca\n0.130027 0.855633 0.046068 Ca\n0.130027 0.644367 0.546068 Ca\n0.900141 0.664121 0.065586 H\n0.900141 0.835879 0.565586 H\n0.099859 0.335879 0.934414 H\n0.099859 0.164121 0.434414 H\n0.883689 0.650784 0.947400 H\n0.883689 0.849216 0.447400 H\n0.116311 0.349216 0.052600 H\n0.116311 0.150784 0.552600 H\n0.601665 0.711641 0.930435 H\n0.601665 0.788359 0.430435 H\n0.398335 0.288359 0.069565 H\n0.398335 0.211641 0.569565 H\n0.514599 0.007430 0.886455 H\n0.514599 0.492570 0.386455 H\n0.485401 0.992570 0.113545 H\n0.485401 0.507430 0.613545 H\n0.427511 0.868069 0.861381 H\n0.427511 0.631931 0.361381 H\n0.572489 0.131931 0.138619 H\n0.572489 0.368069 0.638619 H\n0.788728 0.390816 0.017387 H\n0.788728 0.109184 0.517387 H\n0.211272 0.609184 0.982613 H\n0.211272 0.890816 0.482613 H\n0.793462 0.408413 0.905276 H\n0.793462 0.091587 0.405276 H\n0.206538 0.591587 0.094724 H\n0.206538 0.908413 0.594724 H\n0.494861 0.431189 0.875736 H\n0.494861 0.068811 0.375736 H\n0.505139 0.568811 0.124264 H\n0.505139 0.931189 0.624264 H\n0.229499 0.184824 0.771253 H\n0.229499 0.315176 0.271253 H\n0.770501 0.815176 0.228747 H\n0.770501 0.684824 0.728747 H\n0.232548 0.334016 0.773731 H\n0.232548 0.165984 0.273731 H\n0.767452 0.665984 0.226269 H\n0.767452 0.834016 0.726269 H\n0.872820 0.209001 0.162391 H\n0.872820 0.290999 0.662391 H\n0.127180 0.790999 0.837609 H\n0.127180 0.709001 0.337609 H\n0.920416 0.079555 0.174363 H\n0.920416 0.420445 0.674363 H\n0.079584 0.920445 0.825637 H\n0.079584 0.579555 0.325637 H\n0.698192 0.877653 0.946615 C\n0.698192 0.622347 0.446615 C\n0.301808 0.122347 0.053385 C\n0.301808 0.377653 0.553385 C\n0.474095 0.254060 0.858079 C\n0.474095 0.245940 0.358079 C\n0.525905 0.745940 0.141921 C\n0.525905 0.754060 0.641921 C\n0.879199 0.709337 0.999578 N\n0.879199 0.790663 0.499578 N\n0.120801 0.290663 0.000422 N\n0.120801 0.209337 0.500422 N\n0.711876 0.761244 0.953203 N\n0.711876 0.738756 0.453203 N\n0.288124 0.238756 0.046797 N\n0.288124 0.261244 0.546797 N\n0.747412 0.355454 0.944179 N\n0.747412 0.144546 0.444179 N\n0.252588 0.644546 0.055821 N\n0.252588 0.855454 0.555821 N\n0.561669 0.355433 0.887804 N\n0.561669 0.144567 0.387804 N\n0.438331 0.644567 0.112196 N\n0.438331 0.855433 0.612196 N\n0.533070 0.920680 0.899759 N\n0.533070 0.579320 0.399759 N\n0.466930 0.079320 0.100241 N\n0.466930 0.420680 0.600241 N\n0.294943 0.258988 0.806809 N\n0.294943 0.241012 0.306809 N\n0.705057 0.741012 0.193191 N\n0.705057 0.758988 0.693191 N\n0.716633 0.113725 0.722186 N\n0.716633 0.386275 0.222186 N\n0.283367 0.886275 0.277814 N\n0.283367 0.613725 0.777814 N\n0.927924 0.977747 0.324417 Cl\n0.927924 0.522253 0.824417 Cl\n0.072076 0.022253 0.675583 Cl\n0.072076 0.477747 0.175583 Cl\n0.835827 0.940700 0.983851 O\n0.835827 0.559300 0.483851 O\n0.164173 0.059300 0.016149 O\n0.164173 0.440700 0.516149 O\n0.556925 0.159459 0.879289 O\n0.556925 0.340541 0.379289 O\n0.443075 0.840541 0.120711 O\n0.443075 0.659459 0.620711 O\n0.764565 0.030345 0.786165 O\n0.764565 0.469655 0.286165 O\n0.235435 0.969655 0.213835 O\n0.235435 0.530345 0.713835 O\n0.777772 0.213732 0.757481 O\n0.777772 0.286268 0.257481 O\n0.222228 0.786268 0.242519 O\n0.222228 0.713732 0.742519 O\n0.609212 0.098739 0.626080 O\n0.609212 0.401261 0.126080 O\n0.390788 0.901261 0.373920 O\n0.390788 0.598739 0.873920 O\n0.909871 0.147426 0.131073 O\n0.909871 0.352574 0.631073 O\n0.090129 0.852574 0.868927 O\n0.090129 0.647426 0.368927 O\n",
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},
{
"id": "mp-558096",
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"structure_string": "Zn4 Si2 O8\n1.0\n0.000000 4.126853 4.126853\n4.126853 0.000000 4.126853\n4.126853 4.126853 0.000000\nZn Si O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.898179 0.367274 0.367274 O\n0.367274 0.898179 0.367274 O\n0.882726 0.882726 0.351821 O\n0.367274 0.367274 0.367274 O\n0.351821 0.882726 0.882726 O\n0.367274 0.367274 0.898179 O\n0.882726 0.351821 0.882726 O\n0.882726 0.882726 0.882726 O\n",
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