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{
"id": "mp-559818",
"created_at": "2022-09-04T14:39:11.220926Z",
"structure_string": "Sr4 Mn4 Se8 O24\n1.0\n15.093034 0.000000 0.000000\n0.000000 4.504111 0.000000\n0.000000 3.802697 9.756054\nSr Mn Se O\n4 4 8 24\ndirect\n0.883326 0.707308 0.535002 Sr\n0.383326 0.292692 0.964998 Sr\n0.116674 0.292692 0.464998 Sr\n0.616674 0.707308 0.035002 Sr\n0.347058 0.485143 0.291209 Mn\n0.652942 0.514857 0.708791 Mn\n0.152942 0.485143 0.791209 Mn\n0.847058 0.514857 0.208791 Mn\n0.799001 0.356804 0.922176 Se\n0.200999 0.643196 0.077824 Se\n0.499837 0.956144 0.280655 Se\n0.000163 0.956144 0.780655 Se\n0.700999 0.356804 0.422176 Se\n0.299001 0.643196 0.577824 Se\n0.500163 0.043856 0.719345 Se\n0.999837 0.043856 0.219345 Se\n0.300212 0.370739 0.496352 O\n0.990035 0.428937 0.215299 O\n0.314831 0.726954 0.066760 O\n0.490035 0.571063 0.284701 O\n0.114511 0.037524 0.770295 O\n0.296062 0.410181 0.750278 O\n0.685169 0.273046 0.933240 O\n0.703938 0.589819 0.249722 O\n0.968267 0.153119 0.611798 O\n0.468267 0.846881 0.888202 O\n0.203938 0.410181 0.250278 O\n0.531733 0.153119 0.111798 O\n0.031733 0.846881 0.388202 O\n0.699788 0.629261 0.503648 O\n0.199788 0.370739 0.996352 O\n0.009965 0.571063 0.784701 O\n0.885489 0.962476 0.229705 O\n0.614511 0.962476 0.729705 O\n0.800212 0.629261 0.003648 O\n0.796062 0.589819 0.749722 O\n0.385489 0.037524 0.270295 O\n0.814831 0.273046 0.433240 O\n0.185169 0.726954 0.566760 O\n0.509965 0.428937 0.715299 O\n",
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"formula_full": "Sr4 Mn4 Se8 O24",
"formula_reduced": "SrMn(SeO3)2",
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"spacegroup": 14
},
{
"id": "mp-758732",
"created_at": "2022-09-04T14:39:08.394772Z",
"structure_string": "Li9 Co13 O28\n1.0\n7.438953 0.000000 0.000000\n-2.130121 7.820139 0.000000\n-2.124130 -2.348269 7.915773\nLi Co O\n9 13 28\ndirect\n0.902773 0.270261 0.220346 Li\n0.224278 0.138796 0.346952 Li\n0.306342 0.356379 0.139882 Li\n0.710649 0.644671 0.868306 Li\n0.004161 0.498797 0.002880 Li\n0.778854 0.872203 0.635653 Li\n0.420454 0.784178 0.711948 Li\n0.070771 0.720560 0.795496 Li\n0.143697 0.938662 0.561133 Li\n0.718080 0.139646 0.858589 Co\n0.356082 0.075367 0.936966 Co\n0.070556 0.211259 0.788579 Co\n0.782081 0.347522 0.636827 Co\n0.432492 0.291522 0.721158 Co\n0.144948 0.430032 0.573785 Co\n0.500521 0.499068 0.500365 Co\n0.856177 0.567978 0.426752 Co\n0.571157 0.714070 0.283193 Co\n0.217792 0.648081 0.360573 Co\n0.927859 0.787583 0.207717 Co\n0.645037 0.926212 0.068365 Co\n0.283092 0.858422 0.140551 Co\n0.901117 0.003834 0.200551 O\n0.799432 0.123400 0.663393 O\n0.441608 0.063784 0.740783 O\n0.982953 0.243672 0.973596 O\n0.292623 0.085937 0.126050 O\n0.634675 0.153278 0.052366 O\n0.706409 0.367837 0.835067 O\n0.344376 0.300216 0.913260 O\n0.504124 0.272924 0.525619 O\n0.873817 0.349625 0.446904 O\n0.163644 0.205235 0.595461 O\n0.053165 0.437027 0.764970 O\n0.422917 0.516927 0.698341 O\n0.778022 0.585458 0.625183 O\n0.225498 0.413953 0.374233 O\n0.585569 0.490059 0.307570 O\n0.945837 0.560138 0.238149 O\n0.845969 0.795517 0.407650 O\n0.129963 0.662210 0.557949 O\n0.494322 0.729358 0.481138 O\n0.655097 0.699284 0.088878 O\n0.298367 0.628659 0.167062 O\n0.365642 0.844862 0.943634 O\n0.697595 0.909243 0.863023 O\n0.008236 0.749312 0.024412 O\n0.555119 0.930348 0.254895 O\n0.199304 0.877056 0.337675 O\n0.094939 0.992602 0.787637 O\n",
"nsites": 50,
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"elements": [
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"Co",
"O"
],
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"density": 4.603400763362636,
"density_atomic": 0.10858013705321683,
"volume": 460.489380074131,
"volume_molar": 5.546263730583112,
"formula_full": "Li9 Co13 O28",
"formula_reduced": "Li9Co13O28",
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"energy": -324.11738185,
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},
{
"id": "mp-505538",
"created_at": "2022-09-04T14:39:06.071940Z",
"structure_string": "Ti12 Al8 Ni4 C4\n1.0\n0.000000 5.728665 5.728665\n5.728665 0.000000 5.728665\n5.728665 5.728665 0.000000\nTi Al Ni C\n12 8 4 4\ndirect\n0.938962 0.938962 0.561038 Ti\n0.688962 0.311038 0.311038 Ti\n0.311038 0.688962 0.688962 Ti\n0.688962 0.688962 0.311038 Ti\n0.688962 0.311038 0.688962 Ti\n0.311038 0.688962 0.311038 Ti\n0.561038 0.938962 0.561038 Ti\n0.561038 0.938962 0.938962 Ti\n0.938962 0.561038 0.561038 Ti\n0.938962 0.561038 0.938962 Ti\n0.311038 0.311038 0.688962 Ti\n0.561038 0.561038 0.938962 Ti\n0.917098 0.248707 0.917098 Al\n0.332902 0.332902 0.001293 Al\n0.001293 0.332902 0.332902 Al\n0.332902 0.332902 0.332902 Al\n0.248707 0.917098 0.917098 Al\n0.917098 0.917098 0.917098 Al\n0.917098 0.917098 0.248707 Al\n0.332902 0.001293 0.332902 Al\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
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],
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"density": 4.739013788872092,
"density_atomic": 0.07446766845598785,
"volume": 376.002103739137,
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"formula_full": "Ti12 Al8 Ni4 C4",
"formula_reduced": "Ti3Al2NiC",
"formula_anonymous": "ABC2D3",
"energy": -203.75860114,
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"updated_at": "2021-11-28T01:34:35.746000Z",
"spacegroup": 227
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{
"id": "mp-1206221",
"created_at": "2022-09-04T14:39:14.560010Z",
"structure_string": "Dy2 Ge6 Pd1\n1.0\n0.000000 4.079877 0.000000\n4.101638 0.000000 0.000000\n0.000000 -2.039938 -10.945923\nDy Ge Pd\n2 6 1\ndirect\n0.778940 0.500000 0.557880 Dy\n0.115945 0.500000 0.231891 Dy\n0.493533 0.500000 0.987066 Ge\n0.379552 0.500000 0.759104 Ge\n0.992666 0.000000 0.985331 Ge\n0.878536 0.000000 0.757072 Ge\n0.669466 0.000000 0.338932 Ge\n0.239356 0.000000 0.478712 Ge\n0.559006 0.000000 0.118012 Pd\n",
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],
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"density": 7.862155455791901,
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"volume": 183.17102975095813,
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"formula_full": "Dy2 Ge6 Pd1",
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"formula_anonymous": "AB2C6",
"energy": -46.69001387,
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"spacegroup": 38
},
{
"id": "mp-1102830",
"created_at": "2022-09-04T14:39:13.636874Z",
"structure_string": "Zr2 Tl4 S6\n1.0\n3.831384 0.000000 0.000000\n0.000000 7.991285 0.000000\n0.000000 1.291187 10.384420\nZr Tl S\n2 4 6\ndirect\n0.250000 0.589379 0.335856 Zr\n0.750000 0.410621 0.664144 Zr\n0.250000 0.937083 0.660491 Tl\n0.750000 0.062917 0.339509 Tl\n0.250000 0.251048 0.999851 Tl\n0.750000 0.748952 0.000149 Tl\n0.250000 0.862506 0.193724 S\n0.750000 0.137494 0.806276 S\n0.250000 0.542973 0.785016 S\n0.750000 0.457027 0.214984 S\n0.250000 0.312611 0.516201 S\n0.750000 0.687389 0.483799 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 6.227389490701528,
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"volume": 317.94686400218615,
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"formula_full": "Zr2 Tl4 S6",
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"spacegroup": 11
},
{
"id": "mp-1226095",
"created_at": "2022-09-04T14:39:23.759251Z",
"structure_string": "Li4 Ga4 O40\n1.0\n2.982521 4.922171 0.000000\n-2.982521 4.922171 0.000000\n0.000000 1.796122 23.549624\nLi Ga O\n4 4 40\ndirect\n0.351424 0.268284 0.385357 Li\n0.268284 0.351424 0.885357 Li\n0.378831 0.391135 0.623065 Li\n0.391135 0.378831 0.123065 Li\n0.985827 0.104708 0.460385 Ga\n0.104708 0.985827 0.960385 Ga\n0.943823 0.964178 0.206728 Ga\n0.964178 0.943823 0.706728 Ga\n0.607557 0.683291 0.566358 O\n0.683291 0.607557 0.066358 O\n0.730590 0.632237 0.520326 O\n0.632237 0.730590 0.020326 O\n0.956351 0.951324 0.589843 O\n0.951324 0.956351 0.089843 O\n0.011437 0.284420 0.200214 O\n0.544990 0.157617 0.231291 O\n0.202344 0.704692 0.238176 O\n0.284420 0.011437 0.700214 O\n0.157617 0.544990 0.731291 O\n0.704692 0.202344 0.738176 O\n0.317676 0.117988 0.464578 O\n0.609175 0.288383 0.481575 O\n0.092269 0.727185 0.455613 O\n0.117988 0.317676 0.964578 O\n0.288383 0.609175 0.981575 O\n0.727185 0.092269 0.955613 O\n0.453264 0.185771 0.509816 O\n0.185771 0.453264 0.009816 O\n0.305227 0.093909 0.648275 O\n0.771678 0.172894 0.608547 O\n0.057668 0.750212 0.636723 O\n0.093909 0.305227 0.148275 O\n0.172894 0.771678 0.108547 O\n0.750212 0.057668 0.136723 O\n0.687463 0.627045 0.287599 O\n0.627045 0.687463 0.787599 O\n0.948940 0.087420 0.341930 O\n0.087420 0.948940 0.841930 O\n0.018770 0.230034 0.385228 O\n0.752800 0.049105 0.358864 O\n0.227828 0.645505 0.407376 O\n0.230034 0.018770 0.885228 O\n0.049105 0.752800 0.858864 O\n0.645505 0.227828 0.907376 O\n0.606453 0.677627 0.337138 O\n0.677627 0.606453 0.837138 O\n0.416520 0.226133 0.278094 O\n0.226133 0.416520 0.778094 O\n",
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"formula_full": "Li4 Ga4 O40",
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"spacegroup": 9
},
{
"id": "mp-1277814",
"created_at": "2022-09-04T14:39:26.404532Z",
"structure_string": "Li20 Ni4 O4 F20\n1.0\n-0.000580 5.496177 0.003021\n-6.341600 0.000671 -0.000640\n0.001232 0.007366 15.253268\nLi Ni O F\n20 4 4 20\ndirect\n0.333508 0.500055 0.338118 Li\n0.833524 0.749878 0.338127 Li\n0.333511 0.000055 0.338117 Li\n0.833505 0.249873 0.338127 Li\n0.333341 0.499949 0.662198 Li\n0.833387 0.750156 0.662200 Li\n0.333392 0.000033 0.662237 Li\n0.833434 0.250071 0.662206 Li\n0.166719 0.250051 0.500035 Li\n0.666715 0.500045 0.500042 Li\n0.166721 0.750058 0.500037 Li\n0.666709 0.000047 0.500039 Li\n0.167330 0.250302 0.176806 Li\n0.667262 0.499472 0.176790 Li\n0.167187 0.750215 0.176766 Li\n0.667288 0.999223 0.176795 Li\n0.166489 0.249341 0.825217 Li\n0.666620 0.500863 0.824963 Li\n0.166658 0.749383 0.825015 Li\n0.666558 0.001087 0.825106 Li\n0.332154 0.495598 0.991541 Ni\n0.831932 0.754752 0.991444 Ni\n0.331799 0.995534 0.991737 Ni\n0.831955 0.254439 0.991810 Ni\n0.165917 0.246639 0.955858 O\n0.666183 0.503450 0.955646 O\n0.166056 0.746662 0.955636 O\n0.665721 0.003698 0.955688 O\n0.333641 0.500005 0.462178 F\n0.833635 0.749979 0.462181 F\n0.333637 0.000002 0.462175 F\n0.833631 0.249980 0.462185 F\n0.333424 0.499364 0.786355 F\n0.833500 0.750880 0.786362 F\n0.333548 0.999545 0.786398 F\n0.833619 0.250706 0.786345 F\n0.334218 0.500281 0.140048 F\n0.834207 0.749270 0.139973 F\n0.334201 0.000285 0.140078 F\n0.834164 0.249215 0.140082 F\n0.166823 0.250082 0.300573 F\n0.666856 0.499888 0.300570 F\n0.166827 0.750088 0.300554 F\n0.666860 0.999858 0.300562 F\n0.166708 0.250009 0.624285 F\n0.666713 0.500100 0.624321 F\n0.166716 0.750023 0.624308 F\n0.666692 0.000104 0.624295 F\n",
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{
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}