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{
"id": "mp-1110711",
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"structure_string": "Rb2 Li1 Mo1 Br6\n1.0\n0.000000 5.394110 5.394110\n5.394110 0.000000 5.394110\n5.394110 5.394110 0.000000\nRb Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.757206 0.242794 0.242794 Br\n0.242794 0.242794 0.757206 Br\n0.242794 0.757206 0.757206 Br\n0.242794 0.757206 0.242794 Br\n0.757206 0.242794 0.757206 Br\n0.757206 0.757206 0.242794 Br\n",
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{
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"structure_string": "Sr4 H24 C8 O24\n1.0\n7.547001 0.000000 0.000000\n0.000000 8.137052 0.000000\n0.000000 0.000000 11.658131\nSr H C O\n4 24 8 24\ndirect\n0.463707 0.235317 0.538043 Sr\n0.536293 0.735317 0.961957 Sr\n0.036293 0.764683 0.038043 Sr\n0.963707 0.264683 0.461957 Sr\n0.286104 0.350989 0.169616 H\n0.502285 0.621429 0.506803 H\n0.274534 0.183476 0.961057 H\n0.568680 0.365070 0.270866 H\n0.213896 0.649011 0.669615 H\n0.786104 0.149011 0.830385 H\n0.859670 0.643062 0.726271 H\n0.628220 0.603372 0.310812 H\n0.359670 0.856938 0.273729 H\n0.725466 0.683476 0.538943 H\n0.225466 0.816524 0.461057 H\n0.140330 0.143062 0.773729 H\n0.871780 0.396628 0.810812 H\n0.640330 0.356938 0.226271 H\n0.713896 0.850989 0.330384 H\n0.128220 0.896628 0.689188 H\n0.774534 0.316524 0.038943 H\n0.931320 0.634930 0.770866 H\n0.431320 0.865070 0.229134 H\n0.371780 0.103372 0.189188 H\n0.497715 0.121429 0.993197 H\n0.997715 0.378571 0.006803 H\n0.068680 0.134930 0.729134 H\n0.002285 0.878571 0.493197 H\n0.356003 0.103719 0.017018 C\n0.643997 0.603719 0.482982 C\n0.856003 0.396281 0.982982 C\n0.175710 0.551005 0.253350 C\n0.143997 0.896281 0.517018 C\n0.675710 0.948995 0.746650 C\n0.324290 0.448995 0.753350 C\n0.824290 0.051005 0.246650 C\n0.318312 0.508686 0.861136 O\n0.193764 0.056461 0.518020 O\n0.262012 0.327495 0.374354 O\n0.098051 0.684786 0.241609 O\n0.598051 0.815214 0.758391 O\n0.165879 0.817441 0.631578 O\n0.181688 0.491314 0.361136 O\n0.693764 0.443539 0.481980 O\n0.818312 0.991314 0.138864 O\n0.681688 0.008686 0.638864 O\n0.247605 0.523088 0.666488 O\n0.737988 0.827495 0.125646 O\n0.306236 0.943539 0.018020 O\n0.665879 0.682559 0.368422 O\n0.752395 0.023089 0.833512 O\n0.762012 0.172505 0.625646 O\n0.237988 0.672505 0.874354 O\n0.901949 0.184786 0.258391 O\n0.747605 0.976912 0.333512 O\n0.334121 0.182559 0.131578 O\n0.834121 0.317441 0.868422 O\n0.806236 0.556461 0.981980 O\n0.401949 0.315214 0.741609 O\n0.252395 0.476911 0.166488 O\n",
"nsites": 60,
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"elements": [
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"H",
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"O"
],
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"density": 1.9825017995710246,
"density_atomic": 0.08380710144380343,
"volume": 715.9297835903893,
"volume_molar": 7.185716551762771,
"formula_full": "Sr4 H24 C8 O24",
"formula_reduced": "SrH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -352.11686538,
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"updated_at": "2021-11-28T01:36:40.903000Z",
"spacegroup": 19
},
{
"id": "mp-996959",
"created_at": "2022-09-04T14:44:25.502018Z",
"structure_string": "Li2 Au2 O4\n1.0\n-2.150995 2.150995 5.369554\n2.150995 -2.150995 5.369554\n2.150995 2.150995 -5.369554\nLi Au O\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Au\n0.250000 0.750000 0.500000 Au\n0.121790 0.625000 0.996790 O\n0.628210 0.125000 0.003210 O\n0.375000 0.878210 0.003210 O\n0.875000 0.371790 0.996790 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.8839117064878845,
"density_atomic": 0.08050316954738808,
"volume": 99.37496927112679,
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"formula_full": "Li2 Au2 O4",
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"energy": -40.05440759,
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"updated_at": "2021-11-28T01:36:37.440000Z",
"spacegroup": 98
},
{
"id": "mp-560334",
"created_at": "2022-09-04T14:44:25.503019Z",
"structure_string": "Na8 Al8 Si8 O32\n1.0\n5.223180 0.000000 0.000000\n0.000000 10.403664 0.000000\n0.000000 0.000000 14.183634\nNa Al Si O\n8 8 8 32\ndirect\n0.947341 0.474772 0.252863 Na\n0.947341 0.025228 0.752863 Na\n0.447359 0.285560 0.500625 Na\n0.052659 0.974772 0.252863 Na\n0.552641 0.785560 0.500625 Na\n0.052659 0.525228 0.752863 Na\n0.447359 0.214440 0.000625 Na\n0.552641 0.714440 0.000625 Na\n0.547232 0.721531 0.750291 Al\n0.937221 0.528052 0.502459 Al\n0.937221 0.971948 0.002459 Al\n0.452768 0.278469 0.250291 Al\n0.062779 0.471948 0.002459 Al\n0.452768 0.221531 0.750291 Al\n0.062779 0.028052 0.502459 Al\n0.547232 0.778469 0.250291 Al\n0.561686 0.030614 0.375943 Si\n0.561686 0.469386 0.875943 Si\n0.953731 0.277658 0.627295 Si\n0.046269 0.777658 0.627295 Si\n0.953731 0.222342 0.127295 Si\n0.438314 0.530614 0.375943 Si\n0.046269 0.722342 0.127295 Si\n0.438314 0.969386 0.875943 Si\n0.126527 0.239083 0.719555 O\n0.482935 0.818133 0.849660 O\n0.126527 0.260917 0.219555 O\n0.621194 0.006428 0.965961 O\n0.507827 0.059782 0.784386 O\n0.650405 0.253484 0.651692 O\n0.993000 0.929008 0.600796 O\n0.873473 0.760917 0.219555 O\n0.960552 0.690630 0.536420 O\n0.507827 0.440218 0.284386 O\n0.960552 0.809370 0.036420 O\n0.349595 0.746516 0.151692 O\n0.859195 0.999654 0.405053 O\n0.492173 0.940218 0.284386 O\n0.650405 0.246516 0.151692 O\n0.492173 0.559782 0.784386 O\n0.517065 0.181867 0.349660 O\n0.378806 0.506428 0.965961 O\n0.873473 0.739083 0.719555 O\n0.482935 0.681867 0.349660 O\n0.378806 0.993572 0.465961 O\n0.140805 0.499654 0.405053 O\n0.140805 0.000346 0.905053 O\n0.517065 0.318133 0.849660 O\n0.621194 0.493572 0.465961 O\n0.859195 0.500346 0.905053 O\n0.007000 0.070992 0.100796 O\n0.039448 0.309370 0.036420 O\n0.349595 0.753484 0.651692 O\n0.039448 0.190630 0.536420 O\n0.993000 0.570992 0.100796 O\n0.007000 0.429008 0.600796 O\n",
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"elements": [
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"O"
],
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"formula_full": "Na8 Al8 Si8 O32",
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"energy": -418.70379045,
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"spacegroup": 29
},
{
"id": "mp-768982",
"created_at": "2022-09-04T14:44:25.588651Z",
"structure_string": "Li14 Nb2 S12\n1.0\n7.256254 0.000000 0.000000\n0.000000 7.191312 0.000000\n0.000000 6.928610 10.304351\nLi Nb S\n14 2 12\ndirect\n0.408064 0.374589 0.545224 Li\n0.907233 0.185084 0.700845 Li\n0.915702 0.494480 0.314367 Li\n0.517970 0.478234 0.233243 Li\n0.022614 0.658434 0.017888 Li\n0.367779 0.865765 0.831876 Li\n0.733906 0.126055 0.481269 Li\n0.591936 0.374589 0.045224 Li\n0.092767 0.185084 0.200845 Li\n0.084298 0.494480 0.814367 Li\n0.482030 0.478234 0.733243 Li\n0.977386 0.658434 0.517888 Li\n0.632221 0.865765 0.331876 Li\n0.266094 0.126055 0.981269 Li\n0.753599 0.991461 0.004532 Nb\n0.246401 0.991461 0.504532 Nb\n0.230604 0.247846 0.751515 S\n0.736893 0.465173 0.493459 S\n0.244150 0.372391 0.365354 S\n0.739385 0.832424 0.889601 S\n0.982763 0.865925 0.626827 S\n0.497062 0.884170 0.638116 S\n0.769396 0.247846 0.251515 S\n0.263107 0.465173 0.993459 S\n0.755850 0.372391 0.865354 S\n0.260615 0.832424 0.389601 S\n0.017237 0.865925 0.126827 S\n0.502938 0.884170 0.138116 S\n",
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},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
"structure_string": "Sn4 H72 W12 C16 N24 O48\n1.0\n0.000000 -10.468620 -0.000000\n9.970025 -5.234310 -6.969731\n9.926376 -5.234310 13.137206\nSn H W C N O\n4 72 12 16 24 48\ndirect\n0.135804 0.182695 0.909734 Sn\n0.228232 0.317305 0.590266 Sn\n0.864196 0.817305 0.090266 Sn\n0.771768 0.682695 0.409734 Sn\n0.822491 0.147013 0.657431 H\n0.626935 0.352987 0.842569 H\n0.177509 0.852987 0.342569 H\n0.373065 0.647013 0.157431 H\n0.008582 0.112928 0.648895 H\n0.770405 0.387072 0.851105 H\n0.991418 0.887072 0.351105 H\n0.229595 0.612928 0.148895 H\n0.704451 0.029545 0.740265 H\n0.474261 0.470455 0.759735 H\n0.295549 0.970455 0.259735 H\n0.525739 0.529545 0.240265 H\n0.800282 0.923762 0.798468 H\n0.522512 0.576238 0.701532 H\n0.199718 0.076238 0.201532 H\n0.477488 0.423762 0.298468 H\n0.130575 0.965314 0.719659 H\n0.815548 0.534686 0.780341 H\n0.869425 0.034686 0.280341 H\n0.184452 0.465314 0.219659 H\n0.048994 0.876798 0.779067 H\n0.704859 0.623202 0.720933 H\n0.951006 0.123202 0.220933 H\n0.295141 0.376798 0.279067 H\n0.290840 0.723060 0.873225 H\n0.887125 0.776940 0.626775 H\n0.709160 0.276940 0.126775 H\n0.112875 0.223060 0.373225 H\n0.340418 0.822476 0.806658 H\n0.969552 0.677524 0.693342 H\n0.659582 0.177524 0.193342 H\n0.030448 0.322476 0.306658 H\n0.424775 0.632180 0.967244 H\n0.024199 0.867820 0.532756 H\n0.575225 0.367820 0.032756 H\n0.975801 0.132180 0.467244 H\n0.577225 0.660286 0.965780 H\n0.203291 0.839714 0.534220 H\n0.422775 0.339714 0.034220 H\n0.796709 0.160286 0.465780 H\n0.634600 0.799509 0.876044 H\n0.310152 0.700491 0.623956 H\n0.365400 0.200491 0.123956 H\n0.689848 0.299509 0.376044 H\n0.531789 0.863762 0.808155 H\n0.203706 0.636238 0.691845 H\n0.468211 0.136238 0.191845 H\n0.796294 0.363762 0.308155 H\n0.901028 0.199659 0.866346 H\n0.967033 0.300341 0.633654 H\n0.098972 0.800341 0.133654 H\n0.032967 0.699659 0.366346 H\n0.963769 0.074425 0.922956 H\n0.961151 0.425575 0.577044 H\n0.036231 0.925575 0.077044 H\n0.038849 0.574425 0.422956 H\n0.856991 0.200880 0.975845 H\n0.033716 0.299120 0.524155 H\n0.143009 0.799120 0.024155 H\n0.966284 0.700880 0.475845 H\n0.330006 0.110111 0.998099 H\n0.438216 0.389889 0.501901 H\n0.669994 0.889889 0.001901 H\n0.561784 0.610111 0.498099 H\n0.267165 0.003620 0.994900 H\n0.265685 0.496380 0.505100 H\n0.732835 0.996380 0.005100 H\n0.734315 0.503620 0.494900 H\n0.394307 0.033075 0.907447 H\n0.334829 0.466925 0.592553 H\n0.605693 0.966925 0.092553 H\n0.665171 0.533075 0.407447 H\n0.868666 0.464063 0.981008 W\n0.313737 0.035937 0.518992 W\n0.131334 0.535937 0.018992 W\n0.686263 0.964063 0.481008 W\n0.958269 0.683893 0.882619 W\n0.524781 0.816107 0.617381 W\n0.041731 0.316107 0.117381 W\n0.475219 0.183893 0.382619 W\n0.132413 0.435402 0.799389 W\n0.367205 0.064598 0.700611 W\n0.867587 0.564598 0.200611 W\n0.632795 0.935402 0.299389 W\n0.916223 0.012725 0.726208 C\n0.655156 0.487275 0.773792 C\n0.083777 0.987275 0.273792 C\n0.344844 0.512725 0.226208 C\n0.459088 0.755677 0.888677 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},
{
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"created_at": "2022-09-04T14:44:24.913789Z",
"structure_string": "Li2 Mn4 O2 F6\n1.0\n4.488293 0.021220 4.486499\n4.469260 4.469253 0.040186\n0.021217 4.488288 4.486502\nLi Mn O F\n2 4 2 6\ndirect\n0.502234 0.501974 0.502232 Li\n0.857765 0.857645 0.857763 Li\n0.991643 0.502901 0.502401 Mn\n0.502397 0.502902 0.991645 Mn\n0.145188 0.147137 0.145187 Mn\n0.504391 0.989257 0.504388 Mn\n0.731109 0.729932 0.731109 O\n0.273737 0.272694 0.273735 O\n0.736726 0.255164 0.736727 F\n0.252826 0.737030 0.736082 F\n0.736084 0.737030 0.252825 F\n0.262093 0.262524 0.741811 F\n0.741812 0.262525 0.262092 F\n0.261999 0.741287 0.262004 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5348671406582306,
"density_atomic": 0.07850531489266194,
"volume": 178.331874971036,
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"formula_full": "Li2 Mn4 O2 F6",
"formula_reduced": "LiMn2OF3",
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"updated_at": "2021-11-28T01:36:26.136000Z",
"spacegroup": 160
},
{
"id": "mp-21228",
"created_at": "2022-09-04T14:44:25.740801Z",
"structure_string": "Sr2 Cu2 Se2 F2\n1.0\n4.093813 0.000000 0.000000\n0.000000 4.093813 0.000000\n0.000000 0.000000 8.901206\nSr Cu Se F\n2 2 2 2\ndirect\n0.000000 0.500000 0.661848 Sr\n0.500000 0.000000 0.338152 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.831171 Se\n0.000000 0.500000 0.168829 Se\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-F-Se-Sr",
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"volume": 149.17802514450815,
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"formula_full": "Sr2 Cu2 Se2 F2",
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}
]
}