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{
"id": "mp-1185197",
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"structure_string": "Li6 Ho2\n1.0\n3.258851 -5.644496 0.000000\n3.258851 5.644496 0.000000\n0.000000 0.000000 5.018784\nLi Ho\n6 2\ndirect\n0.150534 0.301068 0.250000 Li\n0.698932 0.849466 0.250000 Li\n0.150534 0.849466 0.250000 Li\n0.849466 0.698932 0.750000 Li\n0.301068 0.150534 0.750000 Li\n0.849466 0.150534 0.750000 Li\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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},
{
"id": "mp-505292",
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"structure_string": "Nd3 Cu4 Ge4\n1.0\n-2.163616 3.372489 7.167905\n2.163616 -3.372489 7.167905\n2.163616 3.372489 -7.167905\nNd Cu Ge\n3 4 4\ndirect\n0.367714 0.867714 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.632286 0.132286 0.500000 Nd\n0.352382 0.666423 0.685959 Cu\n0.647618 0.333577 0.314041 Cu\n0.019536 0.333577 0.685959 Cu\n0.980464 0.666423 0.314041 Cu\n0.311181 0.500000 0.811181 Ge\n0.216191 0.216191 0.000000 Ge\n0.783809 0.783809 0.000000 Ge\n0.688819 0.500000 0.188819 Ge\n",
"nsites": 11,
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"formula_full": "Nd3 Cu4 Ge4",
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"updated_at": "2021-11-28T01:34:47.596000Z",
"spacegroup": 71
},
{
"id": "mp-1209593",
"created_at": "2022-09-04T14:40:10.831235Z",
"structure_string": "Rb4 Cu2 Cl8 O4\n1.0\n7.412413 0.000000 0.000000\n0.000000 7.412413 0.000000\n0.000000 0.000000 8.635272\nRb Cu Cl O\n4 2 8 4\ndirect\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.212252 0.212252 0.000000 Cl\n0.787748 0.787748 0.000000 Cl\n0.287748 0.712252 0.500000 Cl\n0.712252 0.287748 0.500000 Cl\n0.277805 0.722195 0.000000 Cl\n0.722195 0.277805 0.000000 Cl\n0.777805 0.777805 0.500000 Cl\n0.222195 0.222195 0.500000 Cl\n0.000000 0.000000 0.204233 O\n0.000000 0.000000 0.795767 O\n0.500000 0.500000 0.704233 O\n0.500000 0.500000 0.295767 O\n",
"nsites": 18,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Rb",
"density": 2.8579534394059953,
"density_atomic": 0.037938247474650785,
"volume": 474.4552318086666,
"volume_molar": 15.87353439039011,
"formula_full": "Rb4 Cu2 Cl8 O4",
"formula_reduced": "Rb2Cu(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -61.14296705,
"energy_per_atom": -3.396831502777778,
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"band_gap": 0.0331,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.748000Z",
"spacegroup": 136
},
{
"id": "mp-1184422",
"created_at": "2022-09-04T14:40:11.347058Z",
"structure_string": "Gd2 Cu1 Ru1\n1.0\n0.000000 3.452986 3.452986\n3.452986 0.000000 3.452986\n3.452986 3.452986 0.000000\nGd Cu Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.66218444253057,
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"volume": 82.34067980850473,
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"formula_full": "Gd2 Cu1 Ru1",
"formula_reduced": "Gd2CuRu",
"formula_anonymous": "ABC2",
"energy": -42.67969737,
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"energy_uncorrected": -42.67969737,
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"updated_at": "2021-11-28T01:34:48.305000Z",
"spacegroup": 225
},
{
"id": "mp-1214303",
"created_at": "2022-09-04T14:40:11.393475Z",
"structure_string": "Ca8 As4 H16 F52\n1.0\n7.318162 0.000000 0.000000\n0.000000 7.318162 0.000000\n0.000000 0.000000 17.750928\nCa As H F\n8 4 16 52\ndirect\n0.243040 0.221361 0.035098 Ca\n0.756960 0.778639 0.535098 Ca\n0.778639 0.243040 0.285098 Ca\n0.756960 0.221361 0.964902 Ca\n0.221361 0.756960 0.785098 Ca\n0.243040 0.778639 0.464902 Ca\n0.221361 0.243040 0.714902 Ca\n0.778639 0.756960 0.214902 Ca\n0.500000 0.716834 0.000000 As\n0.500000 0.283166 0.500000 As\n0.283166 0.500000 0.250000 As\n0.716834 0.500000 0.750000 As\n0.116346 0.034538 0.189321 H\n0.883654 0.965462 0.689321 H\n0.965462 0.116346 0.439321 H\n0.883654 0.034538 0.810679 H\n0.034538 0.883654 0.939321 H\n0.116346 0.965462 0.310679 H\n0.034538 0.116346 0.560679 H\n0.965462 0.883654 0.060679 H\n0.612776 0.128390 0.127676 H\n0.387224 0.871610 0.627676 H\n0.871610 0.612776 0.377676 H\n0.387224 0.128390 0.872324 H\n0.128390 0.387224 0.877676 H\n0.612776 0.871610 0.372324 H\n0.128390 0.612776 0.622324 H\n0.871610 0.387224 0.122324 H\n0.113313 0.332967 0.266808 F\n0.886687 0.667033 0.766808 F\n0.667033 0.113313 0.516808 F\n0.886687 0.332967 0.733192 F\n0.332967 0.886687 0.016808 F\n0.113313 0.667033 0.233192 F\n0.332967 0.113313 0.483192 F\n0.667033 0.886687 0.983192 F\n0.000000 0.006066 0.000000 F\n0.000000 0.993934 0.500000 F\n0.993934 0.000000 0.250000 F\n0.006066 0.000000 0.750000 F\n0.671782 0.063748 0.179923 F\n0.328218 0.936252 0.679923 F\n0.936252 0.671782 0.429923 F\n0.328218 0.063748 0.820077 F\n0.063748 0.328218 0.929923 F\n0.671782 0.936252 0.320077 F\n0.063748 0.671782 0.570077 F\n0.936252 0.328218 0.070077 F\n0.557951 0.196832 0.071526 F\n0.442049 0.803168 0.571526 F\n0.803168 0.557951 0.321526 F\n0.442049 0.196832 0.928474 F\n0.196832 0.442049 0.821526 F\n0.557951 0.803168 0.428474 F\n0.196832 0.557951 0.678474 F\n0.803168 0.442049 0.178474 F\n0.456071 0.332622 0.264269 F\n0.543929 0.667378 0.764269 F\n0.667378 0.456071 0.514269 F\n0.543929 0.332622 0.735731 F\n0.332622 0.543929 0.014269 F\n0.456071 0.667378 0.235731 F\n0.332622 0.456071 0.485731 F\n0.667378 0.543929 0.985731 F\n0.281897 0.445276 0.153212 F\n0.718103 0.554724 0.653212 F\n0.554724 0.281897 0.403212 F\n0.718103 0.445276 0.846788 F\n0.445276 0.718103 0.903212 F\n0.281897 0.554724 0.346788 F\n0.445276 0.281897 0.596788 F\n0.554724 0.718103 0.096788 F\n0.204816 0.062126 0.148105 F\n0.795184 0.937874 0.648105 F\n0.937874 0.204816 0.398105 F\n0.795184 0.062126 0.851895 F\n0.062126 0.795184 0.898105 F\n0.204816 0.937874 0.351895 F\n0.062126 0.204816 0.601895 F\n0.937874 0.795184 0.101895 F\n",
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"elements": [
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"As",
"H",
"F"
],
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"density": 2.837296927035052,
"density_atomic": 0.08415208607729265,
"volume": 950.659736783245,
"volume_molar": 7.156258437216563,
"formula_full": "Ca8 As4 H16 F52",
"formula_reduced": "Ca2AsH4F13",
"formula_anonymous": "AB2C4D13",
"energy": -407.96077099,
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"updated_at": "2021-11-28T01:34:50.390000Z",
"spacegroup": 91
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 Cu\n0.269465 0.751595 0.628471 Cu\n0.437373 0.255315 0.621689 Cu\n0.937373 0.244685 0.378311 Cu\n0.562627 0.744685 0.378311 Cu\n0.062627 0.755315 0.621689 Cu\n0.821288 0.433721 0.886761 Cu\n0.321288 0.066279 0.113239 Cu\n0.178712 0.566279 0.113239 Cu\n0.678712 0.933721 0.886761 Cu\n0.341840 0.345935 0.771904 Cu\n0.841840 0.154065 0.228096 Cu\n0.658160 0.654065 0.228096 Cu\n0.158160 0.845935 0.771904 Cu\n0.329673 0.429999 0.616185 Cu\n0.829673 0.070001 0.383815 Cu\n0.670327 0.570001 0.383815 Cu\n0.170327 0.929999 0.616185 Cu\n0.855240 0.348073 0.515041 Cu\n0.355240 0.151927 0.484959 Cu\n0.144760 0.651927 0.484959 Cu\n0.644760 0.848073 0.515041 Cu\n0.829390 0.426861 0.361995 Cu\n0.329390 0.073139 0.638005 Cu\n0.170610 0.573139 0.638005 Cu\n0.670610 0.926861 0.361995 Cu\n0.299620 0.322465 0.277065 Cu\n0.799620 0.177535 0.722935 Cu\n0.700380 0.677535 0.722935 Cu\n0.200380 0.822465 0.277065 Cu\n0.328792 0.424901 0.144994 Cu\n0.828792 0.075099 0.855006 Cu\n0.671208 0.575099 0.855006 Cu\n0.171208 0.924901 0.144994 Cu\n0.787694 0.333934 0.022567 Cu\n0.287694 0.166066 0.977433 Cu\n0.212306 0.666066 0.977433 Cu\n0.712306 0.833934 0.022567 Cu\n0.594467 0.418591 0.942731 Se\n0.094467 0.081409 0.057269 Se\n0.405533 0.581409 0.057269 Se\n0.905533 0.918591 0.942731 Se\n0.012710 0.387813 0.990505 Se\n0.512710 0.112187 0.009495 Se\n0.987290 0.612187 0.009495 Se\n0.487290 0.887813 0.990505 Se\n0.297072 0.381427 0.953379 Se\n0.797072 0.118573 0.046621 Se\n0.702928 0.618573 0.046621 Se\n0.202928 0.881427 0.953379 Se\n0.540730 0.419178 0.699223 Se\n0.040730 0.080822 0.300777 Se\n0.459270 0.580822 0.300777 Se\n0.959270 0.919178 0.699223 Se\n0.817093 0.388822 0.693503 Se\n0.317093 0.111178 0.306497 Se\n0.182907 0.611178 0.306497 Se\n0.682907 0.888822 0.693503 Se\n0.120696 0.397688 0.728676 Se\n0.620696 0.102312 0.271324 Se\n0.879304 0.602312 0.271324 Se\n0.379304 0.897688 0.728676 Se\n0.629898 0.393040 0.475855 Se\n0.129898 0.106960 0.524145 Se\n0.370102 0.606960 0.524145 Se\n0.870102 0.893040 0.475855 Se\n0.045953 0.417622 0.427392 Se\n0.545953 0.082378 0.572608 Se\n0.954047 0.582378 0.572608 Se\n0.454047 0.917622 0.427392 Se\n0.342768 0.366995 0.450939 Se\n0.842768 0.133005 0.549061 Se\n0.657232 0.633005 0.549061 Se\n0.157232 0.866995 0.450939 Se\n0.524914 0.372757 0.242905 Se\n0.024914 0.127243 0.757095 Se\n0.475086 0.627243 0.757095 Se\n0.975086 0.872757 0.242905 Se\n0.819912 0.370402 0.198330 Se\n0.319912 0.129598 0.801670 Se\n0.180088 0.629598 0.801670 Se\n0.680088 0.870402 0.198330 Se\n0.101242 0.407813 0.202906 Se\n0.601242 0.092187 0.797094 Se\n0.898758 0.592187 0.797094 Se\n0.398758 0.907813 0.202906 Se\n0.807592 0.320937 0.916849 O\n0.307592 0.179063 0.083151 O\n0.192408 0.679063 0.083151 O\n0.692408 0.820937 0.916849 O\n0.334272 0.323587 0.665098 O\n0.834272 0.176413 0.334902 O\n0.665728 0.676413 0.334902 O\n0.165728 0.823587 0.665098 O\n0.835758 0.320441 0.410240 O\n0.335758 0.179559 0.589760 O\n0.164242 0.679559 0.589760 O\n0.664242 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