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},
{
"id": "mp-561202",
"created_at": "2022-09-04T14:42:05.434843Z",
"structure_string": "K24 Nb4 As12 O4\n1.0\n11.167517 0.000000 0.000000\n0.000000 11.167517 0.000000\n0.000000 0.000000 11.167517\nK Nb As O\n24 4 12 4\ndirect\n0.785412 0.365425 0.535836 K\n0.137215 0.362785 0.637215 K\n0.464164 0.285412 0.134575 K\n0.862785 0.862785 0.862785 K\n0.681705 0.318295 0.818295 K\n0.318295 0.818295 0.681705 K\n0.535836 0.785412 0.365425 K\n0.818295 0.681705 0.318295 K\n0.362785 0.637215 0.137215 K\n0.152225 0.847775 0.347775 K\n0.652225 0.652225 0.652225 K\n0.285412 0.134575 0.464164 K\n0.214588 0.865425 0.964164 K\n0.714588 0.634575 0.035836 K\n0.634575 0.035836 0.714588 K\n0.134575 0.464164 0.285412 K\n0.964164 0.214588 0.865425 K\n0.347775 0.152225 0.847775 K\n0.865425 0.964164 0.214588 K\n0.847775 0.347775 0.152225 K\n0.035836 0.714588 0.634575 K\n0.365425 0.535836 0.785412 K\n0.181705 0.181705 0.181705 K\n0.637215 0.137215 0.362785 K\n0.429997 0.429997 0.429997 Nb\n0.570003 0.929997 0.070003 Nb\n0.070003 0.570003 0.929997 Nb\n0.929997 0.070003 0.570003 Nb\n0.305763 0.613340 0.480158 As\n0.980158 0.194237 0.386660 As\n0.519842 0.805763 0.886660 As\n0.694237 0.113340 0.019842 As\n0.194237 0.386660 0.980158 As\n0.019842 0.694237 0.113340 As\n0.613340 0.480158 0.305763 As\n0.386660 0.980158 0.194237 As\n0.805763 0.886660 0.519842 As\n0.886660 0.519842 0.805763 As\n0.113340 0.019842 0.694237 As\n0.480158 0.305763 0.613340 As\n0.166062 0.666062 0.833938 O\n0.333938 0.333938 0.333938 O\n0.666062 0.833938 0.166062 O\n0.833938 0.166062 0.666062 O\n",
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{
"id": "mp-1223260",
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"structure_string": "La1 Al10 Cu2\n1.0\n0.000000 6.308590 6.675731\n2.623428 0.000000 6.675731\n2.623428 6.308590 0.000000\nLa Al Cu\n1 10 2\ndirect\n0.000000 0.000000 0.000000 La\n0.007954 0.352268 0.647732 Al\n0.992046 0.647732 0.352268 Al\n0.352268 0.007954 0.992046 Al\n0.647732 0.992046 0.007954 Al\n0.491872 0.274745 0.725255 Al\n0.508128 0.725255 0.274745 Al\n0.274745 0.491872 0.508128 Al\n0.725255 0.508128 0.491872 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n",
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{
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{
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{
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{
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"structure_string": "Rb8 Sn16 Se36 O4\n1.0\n0.000000 -12.698824 0.000000\n-13.707571 0.000000 0.000000\n0.000000 0.000000 -12.752058\nRb Sn Se O\n8 16 36 4\ndirect\n0.750821 0.428312 0.560299 Rb\n0.750821 0.928311 0.939701 Rb\n0.250821 0.571689 0.439701 Rb\n0.250821 0.071689 0.060299 Rb\n0.166462 0.937429 0.542276 Rb\n0.666462 0.062571 0.457724 Rb\n0.666462 0.562571 0.042276 Rb\n0.166462 0.437429 0.957724 Rb\n0.088395 0.327636 0.626739 Sn\n0.413259 0.827423 0.870469 Sn\n0.588395 0.672364 0.373261 Sn\n0.913259 0.172577 0.129531 Sn\n0.913259 0.672577 0.370469 Sn\n0.588395 0.172364 0.126739 Sn\n0.413259 0.327423 0.629531 Sn\n0.088395 0.827636 0.873261 Sn\n0.895164 0.232778 0.817420 Sn\n0.602790 0.732219 0.684165 Sn\n0.395164 0.767222 0.182580 Sn\n0.102790 0.267781 0.315835 Sn\n0.102790 0.767781 0.184165 Sn\n0.395164 0.267222 0.317420 Sn\n0.602790 0.232219 0.815835 Sn\n0.895164 0.732778 0.682580 Sn\n0.749099 0.300609 0.953353 Se\n0.749099 0.800609 0.546647 Se\n0.249099 0.699391 0.046647 Se\n0.249099 0.199391 0.453353 Se\n0.955597 0.406320 0.760323 Se\n0.546894 0.906862 0.740373 Se\n0.455597 0.593680 0.239677 Se\n0.046894 0.093138 0.259627 Se\n0.046894 0.593138 0.240373 Se\n0.455597 0.093680 0.260323 Se\n0.546894 0.406862 0.759627 Se\n0.955597 0.906320 0.739677 Se\n0.994201 0.121891 0.950655 Se\n0.507059 0.620158 0.549690 Se\n0.494201 0.878109 0.049345 Se\n0.007059 0.379842 0.450310 Se\n0.007059 0.879842 0.049690 Se\n0.494201 0.378109 0.450655 Se\n0.507059 0.120158 0.950310 Se\n0.994201 0.621891 0.549345 Se\n0.055622 0.153600 0.682244 Se\n0.448605 0.652202 0.822753 Se\n0.555622 0.846400 0.317756 Se\n0.948605 0.347798 0.177247 Se\n0.948605 0.847798 0.322753 Se\n0.555622 0.346400 0.182244 Se\n0.448605 0.152202 0.677247 Se\n0.055622 0.653600 0.817756 Se\n0.750491 0.147226 0.707524 Se\n0.750491 0.647226 0.792476 Se\n0.250491 0.852774 0.292476 Se\n0.250491 0.352774 0.207524 Se\n0.250375 0.431248 0.677367 Se\n0.250375 0.931248 0.822633 Se\n0.750375 0.568752 0.322633 Se\n0.750375 0.068752 0.177367 Se\n0.738667 0.270248 0.406208 O\n0.738667 0.770248 0.093792 O\n0.238667 0.729752 0.593792 O\n0.238667 0.229752 0.906208 O\n",
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"formula_full": "Rb8 Sn16 Se36 O4",
"formula_reduced": "Rb2Sn4Se9O",
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"energy_uncorrected": -242.17452583,
"band_gap": 0.2057000000000001,
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"updated_at": "2021-11-28T01:36:37.338000Z",
"spacegroup": 33
},
{
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"structure_string": "Lu1 Pb3\n1.0\n4.871575 0.000000 0.000000\n0.000000 4.871575 0.000000\n0.000000 0.000000 4.871575\nLu Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
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"elements": [
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],
"chemical_system": "Lu-Pb",
"density": 11.44098006267272,
"density_atomic": 0.03459806514383791,
"volume": 115.61340159833823,
"volume_molar": 17.406004454190047,
"formula_full": "Lu1 Pb3",
"formula_reduced": "LuPb3",
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"energy_uncorrected": -16.36783745,
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"updated_at": "2021-11-28T01:35:54.388000Z",
"spacegroup": 221
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{
"id": "mp-20635",
"created_at": "2022-09-04T14:46:29.987044Z",
"structure_string": "Tb1 In5 Rh1\n1.0\n4.670254 0.000000 0.000000\n0.000000 4.670254 0.000000\n0.000000 0.000000 7.567658\nTb In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.698760 In\n0.000000 0.500000 0.301240 In\n0.500000 0.000000 0.301240 In\n0.000000 0.500000 0.698760 In\n0.000000 0.000000 0.500000 Rh\n",
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"elements": [
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"chemical_system": "In-Rh-Tb",
"density": 8.409530616111944,
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"volume": 165.0602502535679,
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"updated_at": "2021-11-28T01:37:42.657000Z",
"spacegroup": 123
}
]
}