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{
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"results": [
{
"id": "mp-1147580",
"created_at": "2022-09-04T14:43:35.348567Z",
"structure_string": "Sr2 Cu1 Se1 O2\n1.0\n3.951388 0.000000 0.000000\n0.000000 3.951388 0.000000\n0.000000 0.000000 6.986685\nSr Cu Se O\n2 1 1 2\ndirect\n0.000000 0.000000 0.242525 Sr\n0.000000 0.000000 0.757475 Sr\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Se\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"chemical_system": "Cu-O-Se-Sr",
"density": 5.323899482187957,
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"volume": 109.08637657101806,
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"formula_full": "Sr2 Cu1 Se1 O2",
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{
"id": "mp-558541",
"created_at": "2022-09-04T14:43:35.249682Z",
"structure_string": "H18 C6 Se2 S2 N4 Cl2\n1.0\n5.693720 0.000000 0.000000\n1.772237 8.112794 0.000000\n1.314418 2.847839 8.657813\nH C Se S N Cl\n18 6 2 2 4 2\ndirect\n0.548042 0.045748 0.837455 H\n0.285897 0.856553 0.067416 H\n0.630177 0.646763 0.000928 H\n0.180794 0.092307 0.515327 H\n0.198025 0.197090 0.306500 H\n0.801975 0.802910 0.693500 H\n0.714103 0.143447 0.932584 H\n0.157973 0.505295 0.867092 H\n0.141560 0.276023 0.932834 H\n0.451958 0.954252 0.162545 H\n0.819206 0.907693 0.484673 H\n0.813925 0.135276 0.739550 H\n0.842027 0.494705 0.132908 H\n0.369823 0.353237 0.999072 H\n0.186075 0.864724 0.260450 H\n0.858440 0.723977 0.067166 H\n0.983884 0.688745 0.566308 H\n0.016116 0.311255 0.433692 H\n0.175154 0.215055 0.420194 C\n0.259915 0.372409 0.903636 C\n0.824846 0.784945 0.579806 C\n0.657051 0.145881 0.822323 C\n0.740085 0.627591 0.096364 C\n0.342949 0.854119 0.177677 C\n0.447383 0.310282 0.440390 Se\n0.552617 0.689718 0.559610 Se\n0.533195 0.650233 0.256340 S\n0.466805 0.349767 0.743660 S\n0.705845 0.644607 0.376632 N\n0.294155 0.355393 0.623368 N\n0.655665 0.476963 0.700325 N\n0.344335 0.523037 0.299675 N\n0.720365 0.156068 0.204921 Cl\n0.279635 0.843932 0.795079 Cl\n",
"nsites": 34,
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"elements": [
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"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.8235879154762655,
"density_atomic": 0.0850166839090837,
"volume": 399.9215028941776,
"volume_molar": 7.083481127586721,
"formula_full": "H18 C6 Se2 S2 N4 Cl2",
"formula_reduced": "H9C3SeSN2Cl",
"formula_anonymous": "ABCD2E3F9",
"energy": -169.94242008999998,
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"spacegroup": 2
},
{
"id": "mp-1097070",
"created_at": "2022-09-04T14:43:35.390990Z",
"structure_string": "Zr1 Ga1 Rh2\n1.0\n-4.703209 5.530166 7.819981\n4.703209 -5.530166 7.819981\n4.703209 5.530166 -7.819981\nZr Ga Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.264636 0.264636 Rh\n0.000000 0.735364 0.735364 Rh\n",
"nsites": 4,
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"elements": [
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"Ga",
"Rh"
],
"chemical_system": "Ga-Rh-Zr",
"density": 0.748566793754354,
"density_atomic": 0.004916565802854708,
"volume": 813.5760122802542,
"volume_molar": 122.48673162277949,
"formula_full": "Zr1 Ga1 Rh2",
"formula_reduced": "ZrGaRh2",
"formula_anonymous": "ABC2",
"energy": -18.82763248,
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"total_magnetization": 3.14e-05,
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"updated_at": "2021-11-28T01:36:13.985000Z",
"spacegroup": 71
},
{
"id": "mp-640044",
"created_at": "2022-09-04T14:43:35.397756Z",
"structure_string": "Pu4 Sn2 Pd4\n1.0\n7.567178 0.000000 0.000000\n0.000000 7.567178 0.000000\n0.000000 0.000000 3.825313\nPu Sn Pd\n4 2 4\ndirect\n0.674603 0.174603 0.500000 Pu\n0.174603 0.325397 0.500000 Pu\n0.325397 0.825397 0.500000 Pu\n0.825397 0.674603 0.500000 Pu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.870075 0.370075 0.000000 Pd\n0.370075 0.129925 0.000000 Pd\n0.629925 0.870075 0.000000 Pd\n0.129925 0.629925 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"density": 12.425665886358633,
"density_atomic": 0.04565255873969934,
"volume": 219.0457725933339,
"volume_molar": 13.19124475440007,
"formula_full": "Pu4 Sn2 Pd4",
"formula_reduced": "Pu2SnPd2",
"formula_anonymous": "AB2C2",
"energy": -83.83469947,
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"updated_at": "2021-11-28T01:36:14.441000Z",
"spacegroup": 127
},
{
"id": "mp-1232137",
"created_at": "2022-09-04T14:43:35.404740Z",
"structure_string": "Pr8 Mg4 S16\n1.0\n7.135504 0.000000 0.000000\n0.000000 8.319727 0.000000\n0.000000 0.000000 11.858686\nPr Mg S\n8 4 16\ndirect\n0.750000 0.029722 0.316331 Pr\n0.250000 0.970278 0.683669 Pr\n0.250000 0.470278 0.816331 Pr\n0.750000 0.529722 0.183669 Pr\n0.250000 0.092172 0.039858 Pr\n0.750000 0.907828 0.960142 Pr\n0.750000 0.407828 0.539858 Pr\n0.250000 0.592172 0.460142 Pr\n0.250000 0.195833 0.418739 Mg\n0.750000 0.804167 0.581261 Mg\n0.750000 0.304167 0.918739 Mg\n0.250000 0.695833 0.081261 Mg\n0.491948 0.145560 0.847540 S\n0.508052 0.854440 0.152460 S\n0.508052 0.354440 0.347540 S\n0.491948 0.645560 0.652460 S\n0.008052 0.645560 0.652460 S\n0.991948 0.354440 0.347540 S\n0.991948 0.854440 0.152460 S\n0.008052 0.145560 0.847540 S\n0.250000 0.917595 0.440964 S\n0.750000 0.082405 0.559036 S\n0.750000 0.582405 0.940964 S\n0.250000 0.417595 0.059036 S\n0.750000 0.202033 0.108979 S\n0.250000 0.797967 0.891021 S\n0.250000 0.297967 0.608979 S\n0.750000 0.702033 0.391021 S\n",
"nsites": 28,
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"elements": [
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"Mg",
"S"
],
"chemical_system": "Mg-Pr-S",
"density": 4.0983487332157855,
"density_atomic": 0.03977294337350387,
"volume": 703.9961749135513,
"volume_molar": 15.141300213682097,
"formula_full": "Pr8 Mg4 S16",
"formula_reduced": "Pr2MgS4",
"formula_anonymous": "AB2C4",
"energy": -165.90640597,
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"updated_at": "2021-11-28T01:36:20.226000Z",
"spacegroup": 62
},
{
"id": "mp-1099575",
"created_at": "2022-09-04T14:43:34.878403Z",
"structure_string": "Ce32 Se64\n1.0\n-5.860677 -13.219423 0.000000\n-17.838511 -0.000347 -19.805291\n11.977835 -13.219076 -19.805291\nCe Se\n32 64\ndirect\n0.817083 0.116757 0.116757 Ce\n0.182917 0.883243 0.883243 Ce\n0.550596 0.883243 0.883243 Ce\n0.449404 0.116757 0.116757 Ce\n0.679969 0.253688 0.253688 Ce\n0.320031 0.746312 0.746312 Ce\n0.687344 0.746312 0.746312 Ce\n0.312656 0.253688 0.253688 Ce\n0.790119 0.425213 0.126916 Ce\n0.209881 0.873084 0.574787 Ce\n0.842249 0.873084 0.574787 Ce\n0.157751 0.425213 0.126916 Ce\n0.209881 0.574787 0.873084 Ce\n0.790119 0.126916 0.425213 Ce\n0.157751 0.126916 0.425213 Ce\n0.842249 0.574787 0.873084 Ce\n0.765794 0.391643 0.944404 Ce\n0.234206 0.055596 0.608357 Ce\n0.601841 0.055596 0.608357 Ce\n0.398159 0.391643 0.944404 Ce\n0.234206 0.608357 0.055596 Ce\n0.765794 0.944404 0.391643 Ce\n0.398159 0.944404 0.391643 Ce\n0.601841 0.608357 0.055596 Ce\n0.997302 0.208299 0.921527 Ce\n0.002698 0.078473 0.791701 Ce\n0.627128 0.078473 0.791701 Ce\n0.372872 0.208299 0.921527 Ce\n0.002698 0.791701 0.078473 Ce\n0.997302 0.921527 0.208299 Ce\n0.372872 0.921527 0.208299 Ce\n0.627128 0.791701 0.078473 Ce\n0.648989 0.101011 0.101011 Se\n0.351011 0.898989 0.898989 Se\n0.768724 0.185250 0.185250 Se\n0.231276 0.814750 0.814750 Se\n0.639223 0.814750 0.814750 Se\n0.360777 0.185250 0.185250 Se\n0.924827 0.158816 0.021903 Se\n0.075173 0.978097 0.841184 Se\n0.605546 0.978097 0.841184 Se\n0.394454 0.158816 0.021903 Se\n0.075173 0.841184 0.978097 Se\n0.924827 0.021903 0.158816 Se\n0.394454 0.021903 0.158816 Se\n0.605546 0.841184 0.978097 Se\n0.480513 0.269487 0.269487 Se\n0.519487 0.730513 0.730513 Se\n0.734702 0.348645 0.211262 Se\n0.265298 0.788738 0.651355 Se\n0.794610 0.788738 0.651355 Se\n0.205390 0.348645 0.211262 Se\n0.265298 0.651355 0.788738 Se\n0.734702 0.211262 0.348645 Se\n0.205390 0.211262 0.348645 Se\n0.794610 0.651355 0.788738 Se\n0.959250 0.446673 0.134827 Se\n0.040750 0.865173 0.553327 Se\n0.040750 0.553327 0.865173 Se\n0.959250 0.134827 0.446673 Se\n0.821810 0.390495 0.034489 Se\n0.178190 0.965511 0.609505 Se\n0.746795 0.965511 0.609505 Se\n0.253205 0.390495 0.034489 Se\n0.178190 0.609505 0.965511 Se\n0.821810 0.034489 0.390495 Se\n0.253205 0.034489 0.390495 Se\n0.746795 0.609505 0.965511 Se\n0.645990 0.515922 0.125889 Se\n0.354010 0.874111 0.484078 Se\n0.787801 0.874111 0.484078 Se\n0.212199 0.515922 0.125889 Se\n0.354010 0.484078 0.874111 Se\n0.645990 0.125889 0.515922 Se\n0.212199 0.125889 0.515922 Se\n0.787801 0.484078 0.874111 Se\n0.573062 0.384973 0.968903 Se\n0.426938 0.031097 0.615027 Se\n0.426938 0.615027 0.031097 Se\n0.573062 0.968903 0.384973 Se\n0.879819 0.306955 0.900267 Se\n0.120181 0.099733 0.693045 Se\n0.587042 0.099733 0.693045 Se\n0.412958 0.306955 0.900267 Se\n0.120181 0.693045 0.099733 Se\n0.879819 0.900267 0.306955 Se\n0.412958 0.900267 0.306955 Se\n0.587042 0.693045 0.099733 Se\n-0.000000 0.149763 0.850237 Se\n0.500000 0.149763 0.850237 Se\n0.000000 0.850237 0.149763 Se\n0.500000 0.850237 0.149763 Se\n0.184041 0.218062 0.913856 Se\n0.815959 0.086144 0.781938 Se\n0.815959 0.781938 0.086144 Se\n0.184041 0.913856 0.218062 Se\n",
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"elements": [
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"volume": 9340.682074938795,
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"formula_full": "Ce32 Se64",
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"spacegroup": 74
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{
"id": "mp-13925",
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"structure_string": "Cs2 Na1 Y1 F6\n1.0\n0.000000 4.600704 4.600704\n4.600704 0.000000 4.600704\n4.600704 4.600704 0.000000\nCs Na Y 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 Na\n0.000000 0.000000 0.000000 Y\n0.760719 0.760719 0.239281 F\n0.760719 0.239281 0.760719 F\n0.239281 0.760719 0.239281 F\n0.760719 0.239281 0.239281 F\n0.239281 0.239281 0.760719 F\n0.239281 0.760719 0.760719 F\n",
"nsites": 10,
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"elements": [
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"Y",
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"volume": 194.76139351969945,
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"formula_full": "Cs2 Na1 Y1 F6",
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{
"id": "mp-973964",
"created_at": "2022-09-04T14:43:35.543437Z",
"structure_string": "Lu2 Ga1 Ag1\n1.0\n0.000000 3.542148 3.542148\n3.542148 0.000000 3.542148\n3.542148 3.542148 0.000000\nLu Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
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{
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