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{
"id": "mp-770470",
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"structure_string": "Li5 Cu5 Sn2 O12\n1.0\n4.352046 2.810022 0.000000\n-4.352046 2.810022 0.000000\n0.000000 0.368739 9.992564\nLi Cu Sn O\n5 5 2 12\ndirect\n0.834059 0.677869 0.254567 Li\n0.690689 0.852955 0.740336 Li\n0.322131 0.165941 0.745433 Li\n0.147045 0.309311 0.259664 Li\n0.093879 0.906121 0.500000 Li\n0.917757 0.082243 0.000000 Cu\n0.011022 0.520946 0.745487 Cu\n0.479054 0.988978 0.254513 Cu\n0.585739 0.414261 0.000000 Cu\n0.412981 0.587019 0.500000 Cu\n0.753331 0.246669 0.500000 Sn\n0.251564 0.748436 0.000000 Sn\n0.026638 0.222311 0.639885 O\n0.777689 0.973362 0.360115 O\n0.904333 0.404907 0.099494 O\n0.595093 0.095667 0.900506 O\n0.700985 0.549692 0.617567 O\n0.450308 0.299015 0.382433 O\n0.536384 0.686684 0.123344 O\n0.313316 0.463616 0.876656 O\n0.419718 0.901149 0.604931 O\n0.098851 0.580282 0.395069 O\n0.188113 0.010677 0.136575 O\n0.989322 0.811887 0.863425 O\n",
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{
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"structure_string": "Ba4 Ce4 O10\n1.0\n4.476638 0.000000 0.000000\n0.000000 6.243362 0.000000\n0.000000 0.000000 12.750011\nBa Ce O\n4 4 10\ndirect\n0.000000 0.247190 0.394839 Ba\n0.000000 0.252810 0.894839 Ba\n0.000000 0.747190 0.105161 Ba\n0.000000 0.752810 0.605161 Ba\n0.500000 0.243214 0.137639 Ce\n0.500000 0.256786 0.637639 Ce\n0.500000 0.743214 0.362361 Ce\n0.500000 0.756786 0.862361 Ce\n0.500000 0.000000 0.500000 O\n0.500000 0.100219 0.793392 O\n0.000000 0.193785 0.103921 O\n0.000000 0.306215 0.603921 O\n0.500000 0.399781 0.293392 O\n0.500000 0.500000 0.000000 O\n0.500000 0.600219 0.706608 O\n0.000000 0.693785 0.396079 O\n0.000000 0.806215 0.896079 O\n0.500000 0.899781 0.206608 O\n",
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"volume": 356.3535200481764,
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"formula_full": "Ba4 Ce4 O10",
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"energy": -141.23531097,
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"spacegroup": 55
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{
"id": "mp-1247106",
"created_at": "2022-09-04T14:46:37.091863Z",
"structure_string": "Mn4 Sn4 N8\n1.0\n5.768646 0.000000 0.000000\n0.000000 7.544320 0.000000\n0.000000 0.000000 5.099936\nMn Sn N\n4 4 8\ndirect\n0.511587 0.875388 0.990860 Mn\n0.488413 0.124612 0.490860 Mn\n0.988413 0.375388 0.490860 Mn\n0.011587 0.624612 0.990860 Mn\n0.586746 0.372465 0.011897 Sn\n0.413254 0.627535 0.511897 Sn\n0.913254 0.872465 0.511897 Sn\n0.086746 0.127535 0.011897 Sn\n0.733927 0.254114 0.391598 N\n0.266073 0.745886 0.891598 N\n0.766073 0.754114 0.891598 N\n0.233927 0.245886 0.391598 N\n0.522975 0.899912 0.346644 N\n0.477025 0.100088 0.846644 N\n0.977025 0.399912 0.846644 N\n0.022975 0.600088 0.346644 N\n",
"nsites": 16,
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"elements": [
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"volume": 221.951822779943,
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"formula_full": "Mn4 Sn4 N8",
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"spacegroup": 33
},
{
"id": "mp-1212357",
"created_at": "2022-09-04T14:46:37.227165Z",
"structure_string": "Ho4 Al18 Ir6\n1.0\n3.798290 -6.512716 0.000000\n3.798290 6.512716 0.000000\n0.000000 0.000000 9.471760\nHo Al Ir\n4 18 6\ndirect\n0.995691 0.668630 0.250000 Ho\n0.004309 0.331370 0.750000 Ho\n0.668630 0.995691 0.250000 Ho\n0.331370 0.004309 0.750000 Ho\n0.126133 0.126133 0.250000 Al\n0.873867 0.873867 0.750000 Al\n0.001109 0.334080 0.073442 Al\n0.998891 0.665920 0.926558 Al\n0.998891 0.665920 0.573442 Al\n0.334080 0.001109 0.426558 Al\n0.001109 0.334080 0.426558 Al\n0.665920 0.998891 0.573442 Al\n0.665920 0.998891 0.926558 Al\n0.334080 0.001109 0.073442 Al\n0.333986 0.333986 0.555216 Al\n0.666014 0.666014 0.444784 Al\n0.666014 0.666014 0.055216 Al\n0.333986 0.333986 0.944784 Al\n0.337393 0.546179 0.250000 Al\n0.662607 0.453821 0.750000 Al\n0.546179 0.337393 0.250000 Al\n0.453821 0.662607 0.750000 Al\n0.671750 0.328250 0.000000 Ir\n0.328250 0.671750 0.000000 Ir\n0.328250 0.671750 0.500000 Ir\n0.671750 0.328250 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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"elements": [
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"Al",
"Ir"
],
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"volume": 468.60934090169746,
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"formula_full": "Ho4 Al18 Ir6",
"formula_reduced": "Ho2(Al3Ir)3",
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"energy": -162.94117293,
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"updated_at": "2021-11-28T01:37:42.030000Z",
"spacegroup": 63
},
{
"id": "mp-2315",
"created_at": "2022-09-04T14:46:37.340626Z",
"structure_string": "Na2 B30\n1.0\n-2.923688 4.208263 5.150439\n2.923688 -4.208263 5.150439\n2.923688 4.208263 -5.150439\nNa B\n2 30\ndirect\n0.911218 0.250000 0.661218 Na\n0.088782 0.750000 0.338782 Na\n0.503004 0.250000 0.253004 B\n0.496996 0.750000 0.746996 B\n0.551776 0.398777 0.153000 B\n0.448224 0.601223 0.847000 B\n0.254223 0.101223 0.153000 B\n0.745777 0.898777 0.847000 B\n0.288903 0.335196 0.953706 B\n0.711097 0.664804 0.046294 B\n0.118510 0.164804 0.953706 B\n0.881490 0.835196 0.046294 B\n0.748531 0.354710 0.393820 B\n0.251469 0.645289 0.606180 B\n0.539110 0.145289 0.393820 B\n0.460890 0.854710 0.606180 B\n0.286731 0.612791 0.995281 B\n0.713269 0.708550 0.326060 B\n0.882490 0.887209 0.673940 B\n0.117510 0.791450 0.004719 B\n0.713269 0.387209 0.004719 B\n0.286731 0.291450 0.673940 B\n0.117510 0.112791 0.326060 B\n0.882490 0.208550 0.995281 B\n0.455647 0.666593 0.284351 B\n0.544353 0.828704 0.210946 B\n0.117757 0.833407 0.789054 B\n0.882243 0.671296 0.715649 B\n0.544353 0.333407 0.715649 B\n0.455647 0.171296 0.789054 B\n0.882243 0.166593 0.210946 B\n0.117757 0.328704 0.284351 B\n",
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"formula_full": "Na2 B30",
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"updated_at": "2021-11-28T01:37:44.750000Z",
"spacegroup": 74
},
{
"id": "mp-1222002",
"created_at": "2022-09-04T14:46:37.348156Z",
"structure_string": "Mg2 B6\n1.0\n4.115013 0.000000 0.000000\n0.000000 4.115013 0.000000\n0.000000 0.000000 6.366057\nMg B\n2 6\ndirect\n0.500000 0.500000 0.723460 Mg\n0.500000 0.500000 0.276540 Mg\n0.000000 0.300943 0.000000 B\n0.000000 0.699057 0.000000 B\n0.699057 0.000000 0.000000 B\n0.300943 0.000000 0.000000 B\n0.000000 0.000000 0.810092 B\n0.000000 0.000000 0.189908 B\n",
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{
"id": "mp-849378",
"created_at": "2022-09-04T14:46:37.364876Z",
"structure_string": "Li4 Co3 Ni3 Sn2 O16\n1.0\n5.889303 0.068302 -0.108943\n-2.885682 4.992840 0.000479\n-0.181110 -0.104008 9.564133\nLi Co Ni Sn O\n4 3 3 2 16\ndirect\n0.319195 0.659330 0.893811 Li\n0.006392 0.002967 0.993934 Li\n0.004456 0.002446 0.494591 Li\n0.664175 0.332480 0.391796 Li\n0.173374 0.832835 0.215774 Co\n0.173465 0.340404 0.215737 Co\n0.337938 0.169025 0.715158 Co\n0.663396 0.831690 0.214188 Ni\n0.829539 0.662535 0.714808 Ni\n0.829451 0.167200 0.714881 Ni\n0.339993 0.670014 0.492284 Sn\n0.666490 0.332934 0.993119 Sn\n0.175799 0.852905 0.601825 O\n0.032508 0.515916 0.329931 O\n0.298626 0.649411 0.113304 O\n0.031320 0.015461 0.306330 O\n0.014018 0.006645 0.804282 O\n0.175597 0.323480 0.602298 O\n0.468761 0.966459 0.335291 O\n0.468735 0.502596 0.335295 O\n0.320017 0.159847 0.106600 O\n0.696880 0.848892 0.598589 O\n0.495887 0.470366 0.838518 O\n0.496217 0.025342 0.838033 O\n0.652018 0.326810 0.616283 O\n0.853891 0.689161 0.099480 O\n0.957913 0.478827 0.832508 O\n0.853946 0.164320 0.099187 O\n",
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{
"id": "mp-758987",
"created_at": "2022-09-04T14:46:37.199398Z",
"structure_string": "Na40 Cu8 H8 O32\n1.0\n9.943301 0.000000 0.000000\n0.000000 9.991599 0.000000\n0.000000 0.000000 12.136962\nNa Cu H O\n40 8 8 32\ndirect\n0.590831 0.976753 0.208566 Na\n0.909169 0.976753 0.208566 Na\n0.070302 0.072327 0.415263 Na\n0.429698 0.072327 0.415263 Na\n0.750000 0.083024 0.449995 Na\n0.250000 0.117347 0.985083 Na\n0.568762 0.129441 0.990999 Na\n0.931238 0.129441 0.990999 Na\n0.575882 0.219117 0.679707 Na\n0.924118 0.219117 0.679707 Na\n0.075882 0.280883 0.179707 Na\n0.424118 0.280883 0.179707 Na\n0.068762 0.370559 0.490999 Na\n0.431238 0.370559 0.490999 Na\n0.750000 0.382653 0.485083 Na\n0.250000 0.416976 0.949995 Na\n0.570302 0.427673 0.915263 Na\n0.929698 0.427673 0.915263 Na\n0.090831 0.523247 0.708566 Na\n0.409169 0.523247 0.708566 Na\n0.590831 0.476753 0.291434 Na\n0.909169 0.476753 0.291434 Na\n0.070302 0.572327 0.084737 Na\n0.429698 0.572327 0.084737 Na\n0.750000 0.583024 0.050005 Na\n0.250000 0.617347 0.514917 Na\n0.568762 0.629441 0.509001 Na\n0.931238 0.629441 0.509001 Na\n0.575882 0.719117 0.820293 Na\n0.924118 0.719117 0.820293 Na\n0.075882 0.780883 0.320293 Na\n0.424118 0.780883 0.320293 Na\n0.068762 0.870559 0.009001 Na\n0.431238 0.870559 0.009001 Na\n0.750000 0.882653 0.014917 Na\n0.250000 0.916976 0.550005 Na\n0.929698 0.927673 0.584737 Na\n0.570302 0.927673 0.584737 Na\n0.090831 0.023247 0.791434 Na\n0.409169 0.023247 0.791434 Na\n0.250000 0.011888 0.210503 Cu\n0.250000 0.207528 0.618345 Cu\n0.750000 0.292472 0.118345 Cu\n0.750000 0.488112 0.710503 Cu\n0.250000 0.511888 0.289497 Cu\n0.250000 0.707528 0.881655 Cu\n0.750000 0.792472 0.381655 Cu\n0.750000 0.988112 0.789497 Cu\n0.617467 0.210289 0.314805 H\n0.882533 0.210289 0.314805 H\n0.117467 0.289711 0.814805 H\n0.382533 0.289711 0.814805 H\n0.617467 0.710289 0.185195 H\n0.882533 0.710289 0.185195 H\n0.117467 0.789711 0.685195 H\n0.382533 0.789711 0.685195 H\n0.750000 0.062290 0.647860 O\n0.401211 0.061872 0.121833 O\n0.098789 0.061872 0.121833 O\n0.399232 0.087300 0.607039 O\n0.100768 0.087300 0.607039 O\n0.750000 0.105045 0.116918 O\n0.072588 0.244542 0.875491 O\n0.427412 0.244542 0.875491 O\n0.572588 0.255458 0.375491 O\n0.927412 0.255458 0.375491 O\n0.250000 0.394955 0.616918 O\n0.600768 0.412700 0.107039 O\n0.899232 0.412700 0.107039 O\n0.598789 0.438128 0.621833 O\n0.901211 0.438128 0.621833 O\n0.250000 0.437710 0.147860 O\n0.750000 0.562290 0.852140 O\n0.098789 0.561872 0.378167 O\n0.401211 0.561872 0.378167 O\n0.100768 0.587300 0.892961 O\n0.399232 0.587300 0.892961 O\n0.750000 0.605045 0.383082 O\n0.072588 0.744542 0.624509 O\n0.427412 0.744542 0.624509 O\n0.572588 0.755458 0.124509 O\n0.927412 0.755458 0.124509 O\n0.250000 0.894955 0.883082 O\n0.899232 0.912700 0.392961 O\n0.600768 0.912700 0.392961 O\n0.901211 0.938128 0.878167 O\n0.598789 0.938128 0.878167 O\n0.250000 0.937710 0.352140 O\n",
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"formula_full": "Na40 Cu8 H8 O32",
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{
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{
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}