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{
"id": "mp-581920",
"created_at": "2022-09-04T14:43:36.196523Z",
"structure_string": "La26 Cd116\n1.0\n16.143752 0.000000 0.000000\n-8.071876 13.980900 0.000000\n0.000000 0.000000 15.765297\nLa Cd\n26 116\ndirect\n0.411287 0.205644 0.551826 La\n0.872255 0.744510 0.250000 La\n0.205644 0.411287 0.051826 La\n0.084575 0.542287 0.750000 La\n0.794356 0.588713 0.948174 La\n0.794356 0.205644 0.551826 La\n0.915425 0.457713 0.250000 La\n0.794356 0.205644 0.948174 La\n0.794356 0.588713 0.551826 La\n0.457713 0.915425 0.750000 La\n0.127745 0.872255 0.750000 La\n0.872255 0.127745 0.250000 La\n0.588713 0.794356 0.051826 La\n0.588713 0.794356 0.448174 La\n0.205644 0.794356 0.448174 La\n0.000000 0.000000 0.000000 La\n0.457713 0.542287 0.750000 La\n0.542287 0.084575 0.250000 La\n0.127745 0.255490 0.750000 La\n0.744510 0.872255 0.750000 La\n0.205644 0.411287 0.448174 La\n0.411287 0.205644 0.948174 La\n0.000000 0.000000 0.500000 La\n0.255490 0.127745 0.250000 La\n0.205644 0.794356 0.051826 La\n0.542287 0.457713 0.250000 La\n0.905806 0.094194 0.656155 Cd\n0.000000 0.199850 0.000000 Cd\n0.634795 0.964185 0.602777 Cd\n0.365205 0.329390 0.397223 Cd\n0.670610 0.634795 0.102777 Cd\n0.600527 0.399473 0.053063 Cd\n0.634795 0.670610 0.897223 Cd\n0.964185 0.634795 0.102777 Cd\n0.201055 0.600527 0.946937 Cd\n0.094194 0.905806 0.343845 Cd\n0.562493 0.124986 0.643495 Cd\n0.811611 0.905806 0.343845 Cd\n0.731601 0.268399 0.750000 Cd\n0.437507 0.875014 0.356505 Cd\n0.329390 0.365205 0.897223 Cd\n0.035815 0.670610 0.897223 Cd\n0.529851 0.764925 0.841446 Cd\n0.800150 0.800150 0.000000 Cd\n0.365205 0.035815 0.397223 Cd\n0.000000 0.199850 0.500000 Cd\n0.917378 0.637519 0.750000 Cd\n0.199850 0.199850 0.500000 Cd\n0.670610 0.035815 0.102777 Cd\n0.600527 0.399473 0.446937 Cd\n0.764925 0.529851 0.341446 Cd\n0.764925 0.529851 0.158554 Cd\n0.964185 0.329390 0.102777 Cd\n0.666667 0.333333 0.594205 Cd\n0.279859 0.917378 0.250000 Cd\n0.470149 0.235075 0.341446 Cd\n0.035815 0.365205 0.602777 Cd\n0.333333 0.666667 0.750000 Cd\n0.720141 0.082622 0.750000 Cd\n0.035815 0.365205 0.897223 Cd\n0.800150 0.000000 0.500000 Cd\n0.600527 0.201055 0.446937 Cd\n0.670610 0.035815 0.397223 Cd\n0.362481 0.082622 0.750000 Cd\n0.917378 0.279859 0.750000 Cd\n1.000000 0.800150 0.000000 Cd\n0.437507 0.562493 0.143495 Cd\n0.124986 0.562493 0.356505 Cd\n0.500000 0.000000 0.500000 Cd\n0.905806 0.811611 0.843845 Cd\n0.094194 0.188389 0.156155 Cd\n0.035815 0.670610 0.602777 Cd\n0.329390 0.365205 0.602777 Cd\n0.562493 0.124986 0.856505 Cd\n0.201055 0.600527 0.553063 Cd\n0.634795 0.670610 0.602777 Cd\n0.437507 0.562493 0.356505 Cd\n0.000000 0.000000 0.250000 Cd\n0.600527 0.201055 0.053063 Cd\n0.798945 0.399473 0.446937 Cd\n0.731601 0.463202 0.750000 Cd\n0.399473 0.798945 0.946937 Cd\n0.666667 0.333333 0.905795 Cd\n0.235075 0.470149 0.841446 Cd\n0.764925 0.235075 0.158554 Cd\n0.279859 0.362481 0.250000 Cd\n0.399473 0.600527 0.553063 Cd\n0.365205 0.035815 0.102777 Cd\n0.764925 0.235075 0.341446 Cd\n0.811611 0.905806 0.156155 Cd\n0.329390 0.964185 0.897223 Cd\n0.875014 0.437507 0.856505 Cd\n0.905806 0.811611 0.656155 Cd\n0.124986 0.562493 0.143495 Cd\n0.964185 0.329390 0.397223 Cd\n0.637519 0.720141 0.250000 Cd\n0.562493 0.437507 0.856505 Cd\n0.470149 0.235075 0.158554 Cd\n0.800150 0.800150 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.188389 0.094194 0.656155 Cd\n0.199850 0.199850 0.000000 Cd\n0.199850 0.000000 0.500000 Cd\n0.082622 0.362481 0.250000 Cd\n0.670610 0.634795 0.397223 Cd\n0.529851 0.764925 0.658554 Cd\n0.798945 0.399473 0.053063 Cd\n0.365205 0.329390 0.102777 Cd\n0.235075 0.764925 0.841446 Cd\n0.666667 0.333333 0.250000 Cd\n0.437507 0.875014 0.143495 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.235075 0.764925 0.658554 Cd\n0.333333 0.666667 0.405795 Cd\n0.199850 0.000000 0.000000 Cd\n0.082622 0.720141 0.250000 Cd\n1.000000 0.800150 0.500000 Cd\n0.634795 0.964185 0.897223 Cd\n0.500000 0.500000 0.500000 Cd\n0.188389 0.094194 0.843845 Cd\n0.536798 0.268399 0.750000 Cd\n0.094194 0.905806 0.156155 Cd\n0.905806 0.094194 0.843845 Cd\n0.562493 0.437507 0.643495 Cd\n0.362481 0.279859 0.750000 Cd\n0.268399 0.731601 0.250000 Cd\n0.964185 0.634795 0.397223 Cd\n0.333333 0.666667 0.094205 Cd\n0.268399 0.536798 0.250000 Cd\n0.800150 0.000000 0.000000 Cd\n0.637519 0.917378 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.875014 0.437507 0.643495 Cd\n0.329390 0.964185 0.602777 Cd\n0.000000 0.500000 0.000000 Cd\n0.094194 0.188389 0.343845 Cd\n0.399473 0.600527 0.946937 Cd\n0.235075 0.470149 0.658554 Cd\n0.720141 0.637519 0.750000 Cd\n0.399473 0.798945 0.553063 Cd\n0.463202 0.731601 0.250000 Cd\n",
"nsites": 142,
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"elements": [
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],
"chemical_system": "Cd-La",
"density": 7.770578397805632,
"density_atomic": 0.03990677026777245,
"volume": 3558.2934686818057,
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"formula_full": "La26 Cd116",
"formula_reduced": "La13Cd58",
"formula_anonymous": "A13B58",
"energy": -275.75603877,
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"updated_at": "2021-11-28T01:36:20.433000Z",
"spacegroup": 194
},
{
"id": "mp-1018900",
"created_at": "2022-09-04T14:39:44.553231Z",
"structure_string": "Pr2 Cu2 Pb2\n1.0\n2.331440 -4.038172 0.000000\n2.331440 4.038172 0.000000\n0.000000 0.000000 7.984834\nPr Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
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],
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"density_atomic": 0.039906745047634175,
"volume": 150.35052327214802,
"volume_molar": 15.090533574742187,
"formula_full": "Pr2 Cu2 Pb2",
"formula_reduced": "PrCuPb",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:32.529000Z",
"spacegroup": 194
},
{
"id": "mp-1227288",
"created_at": "2022-09-04T14:41:34.569135Z",
"structure_string": "Ce2 In3 Cu1\n1.0\n0.000000 0.000000 -3.688883\n-2.420887 -4.196086 0.000000\n-7.284924 4.209069 0.000000\nCe In Cu\n2 3 1\ndirect\n0.000000 0.000017 0.013267 Ce\n0.000000 0.500165 0.492350 Ce\n0.500000 0.499918 0.836002 In\n0.500000 0.499641 0.180424 In\n0.500000 0.000179 0.649185 In\n0.500000 0.999881 0.328772 Cu\n",
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"formula_full": "Ce2 In3 Cu1",
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"updated_at": "2021-11-28T01:35:27.309000Z",
"spacegroup": 25
},
{
"id": "mp-1206250",
"created_at": "2022-09-04T14:48:29.844254Z",
"structure_string": "La4 Cd2 Pd4\n1.0\n7.934637 0.000000 0.000000\n0.000000 7.934637 0.000000\n0.000000 0.000000 3.980387\nLa Cd Pd\n4 2 4\ndirect\n0.678944 0.178944 0.500000 La\n0.321056 0.821056 0.500000 La\n0.178944 0.321056 0.500000 La\n0.821056 0.678944 0.500000 La\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.125580 0.625580 0.000000 Pd\n0.874420 0.374420 0.000000 Pd\n0.625580 0.874420 0.000000 Pd\n0.374420 0.125580 0.000000 Pd\n",
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"volume": 250.59905292633317,
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"formula_full": "La4 Cd2 Pd4",
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"spacegroup": 127
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{
"id": "mp-1113177",
"created_at": "2022-09-04T14:47:00.352810Z",
"structure_string": "Cs2 Hg1 Mo1 F6\n1.0\n7.076729 0.000000 0.000000\n3.538365 6.128627 0.000000\n3.538365 2.042876 5.778125\nCs Hg Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Mo\n0.198477 0.801523 0.198477 F\n0.801523 0.801523 0.198477 F\n0.801523 0.198477 0.801523 F\n0.801523 0.198477 0.198477 F\n0.198477 0.801523 0.801523 F\n0.198477 0.198477 0.801523 F\n",
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"density": 4.4815259039393025,
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"volume": 250.60093545807024,
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"formula_full": "Cs2 Hg1 Mo1 F6",
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"energy": -49.737124660000006,
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{
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"structure_string": "Co4 N32 O18\n1.0\n11.685001 0.000000 0.000000\n0.000000 11.685001 0.000000\n0.000000 0.000000 9.911123\nCo N O\n4 32 18\ndirect\n0.598478 0.401522 0.610783 Co\n0.401522 0.598478 0.610783 Co\n0.901522 0.901522 0.110783 Co\n0.098478 0.098478 0.110783 Co\n0.718295 0.442417 0.670152 N\n0.281705 0.557583 0.670152 N\n0.781705 0.942417 0.170152 N\n0.218295 0.057583 0.170152 N\n0.557583 0.281705 0.670152 N\n0.442417 0.718295 0.670152 N\n0.942417 0.781705 0.170152 N\n0.057583 0.218295 0.170152 N\n0.720960 0.422902 0.325654 N\n0.279040 0.577098 0.325654 N\n0.779040 0.922902 0.825654 N\n0.220960 0.077098 0.825654 N\n0.577098 0.279040 0.325654 N\n0.422902 0.720960 0.325654 N\n0.922902 0.779040 0.825654 N\n0.077098 0.220960 0.825654 N\n0.649246 0.350754 0.324118 N\n0.350754 0.649246 0.324118 N\n0.850754 0.850754 0.824118 N\n0.149246 0.149246 0.824118 N\n0.000000 0.000000 0.071317 N\n0.500000 0.500000 0.571317 N\n0.000000 0.000000 0.491556 N\n0.500000 0.500000 0.991556 N\n0.000000 0.500000 0.499814 N\n0.500000 0.000000 0.999814 N\n0.500000 0.000000 0.499814 N\n0.000000 0.500000 0.999814 N\n0.760786 0.239214 0.992662 N\n0.239214 0.760786 0.992662 N\n0.739214 0.739214 0.492662 N\n0.260786 0.260786 0.492662 N\n0.000000 0.000000 0.618276 O\n0.500000 0.500000 0.118276 O\n0.934425 0.065575 0.428634 O\n0.065575 0.934425 0.428634 O\n0.565575 0.565575 0.928634 O\n0.434425 0.434425 0.928634 O\n0.685007 0.314993 0.996789 O\n0.314993 0.685007 0.996789 O\n0.814993 0.814993 0.496789 O\n0.185007 0.185007 0.496789 O\n0.796512 0.203488 0.881612 O\n0.203488 0.796512 0.881612 O\n0.703488 0.703488 0.381612 O\n0.296512 0.296512 0.381612 O\n0.799963 0.200037 0.100903 O\n0.200037 0.799963 0.100903 O\n0.700037 0.700037 0.600903 O\n0.299963 0.299963 0.600903 O\n",
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"formula_full": "Co4 N32 O18",
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{
"id": "mp-1225465",
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"structure_string": "Dy13 Mg7 Co4\n1.0\n8.161696 -4.752666 0.000000\n8.161696 4.752666 0.000000\n5.394154 0.000000 7.752691\nDy Mg Co\n13 7 4\ndirect\n0.188448 0.188448 0.812036 Dy\n0.812036 0.188448 0.188448 Dy\n0.188448 0.812036 0.188448 Dy\n0.809755 0.809755 0.188584 Dy\n0.188584 0.809755 0.809755 Dy\n0.809755 0.188584 0.809755 Dy\n0.344599 0.344599 0.344599 Dy\n0.341990 0.967359 0.341990 Dy\n0.967359 0.341990 0.341990 Dy\n0.341990 0.341990 0.967359 Dy\n0.561719 0.561719 0.940376 Dy\n0.940376 0.561719 0.561719 Dy\n0.561719 0.940376 0.561719 Dy\n0.580073 0.580073 0.580073 Mg\n0.582972 0.255777 0.582972 Mg\n0.255777 0.582972 0.582972 Mg\n0.582972 0.582972 0.255777 Mg\n0.939080 0.939080 0.558609 Mg\n0.558609 0.939080 0.939080 Mg\n0.939080 0.558609 0.939080 Mg\n0.139935 0.139935 0.139935 Co\n0.140544 0.583636 0.140544 Co\n0.583636 0.140544 0.140544 Co\n0.140544 0.140544 0.583636 Co\n",
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{
"id": "mp-1195609",
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"structure_string": "Pr8 Zr4 Se20\n1.0\n7.783031 0.000000 0.000000\n0.000000 8.462267 0.000000\n0.000000 0.000000 12.176191\nPr Zr Se\n8 4 20\ndirect\n0.454515 0.497496 0.175297 Pr\n0.045485 0.002504 0.675297 Pr\n0.545485 0.997496 0.824703 Pr\n0.954515 0.502504 0.324703 Pr\n0.545485 0.502504 0.824703 Pr\n0.954515 0.997496 0.324703 Pr\n0.454515 0.002504 0.175297 Pr\n0.045485 0.497496 0.675297 Pr\n0.921863 0.750000 0.009238 Zr\n0.578137 0.750000 0.509238 Zr\n0.078137 0.250000 0.990762 Zr\n0.421863 0.250000 0.490762 Zr\n0.152079 0.750000 0.187029 Se\n0.347921 0.750000 0.687029 Se\n0.847921 0.250000 0.812971 Se\n0.652079 0.250000 0.312971 Se\n0.670746 0.750000 0.291513 Se\n0.829254 0.750000 0.791513 Se\n0.329254 0.250000 0.708487 Se\n0.170746 0.250000 0.208487 Se\n0.555005 0.750000 0.004340 Se\n0.944995 0.750000 0.504340 Se\n0.444995 0.250000 0.995660 Se\n0.055005 0.250000 0.495660 Se\n0.828330 0.463123 0.080616 Se\n0.671670 0.036877 0.580616 Se\n0.171670 0.963123 0.919384 Se\n0.328330 0.536877 0.419384 Se\n0.171670 0.536877 0.919384 Se\n0.328330 0.963123 0.419384 Se\n0.828330 0.036877 0.080616 Se\n0.671670 0.463123 0.580616 Se\n",
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