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{
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{
"id": "mp-1212304",
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"structure_string": "Ho16 Mg4 Rh4\n1.0\n0.000000 6.835290 6.835290\n6.835290 0.000000 6.835290\n6.835290 6.835290 0.000000\nHo Mg Rh\n16 4 4\ndirect\n0.812491 0.187509 0.187509 Ho\n0.187509 0.812491 0.812491 Ho\n0.187509 0.812491 0.187509 Ho\n0.812491 0.187509 0.812491 Ho\n0.187509 0.187509 0.812491 Ho\n0.812491 0.812491 0.187509 Ho\n0.935228 0.564772 0.564772 Ho\n0.564772 0.935228 0.935228 Ho\n0.564772 0.935228 0.564772 Ho\n0.935228 0.564772 0.935228 Ho\n0.564772 0.564772 0.935228 Ho\n0.935228 0.935228 0.564772 Ho\n0.346782 0.346782 0.346782 Ho\n0.346782 0.346782 0.959654 Ho\n0.346782 0.959654 0.346782 Ho\n0.959654 0.346782 0.346782 Ho\n0.579442 0.579442 0.579442 Mg\n0.579442 0.579442 0.261675 Mg\n0.579442 0.261675 0.579442 Mg\n0.261675 0.579442 0.579442 Mg\n0.141533 0.141533 0.141533 Rh\n0.141533 0.141533 0.575401 Rh\n0.141533 0.575401 0.141533 Rh\n0.575401 0.141533 0.141533 Rh\n",
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{
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"structure_string": "Th6 Ge4\n1.0\n8.017740 0.000000 0.000000\n0.000000 8.017740 0.000000\n0.000000 0.000000 4.139799\nTh Ge\n6 4\ndirect\n0.823085 0.676915 0.500000 Th\n0.323085 0.823085 0.500000 Th\n0.176915 0.323085 0.500000 Th\n0.676915 0.176915 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Th\n0.121029 0.621029 0.000000 Ge\n0.621029 0.878971 0.000000 Ge\n0.378971 0.121029 0.000000 Ge\n0.878971 0.378971 0.000000 Ge\n",
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"formula_full": "Th6 Ge4",
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"updated_at": "2021-11-28T01:35:29.272000Z",
"spacegroup": 127
},
{
"id": "mp-4416",
"created_at": "2022-09-04T14:47:20.555691Z",
"structure_string": "Ho6 Fe1 Sb2\n1.0\n4.092166 -7.087839 0.000000\n4.092166 7.087839 0.000000\n0.000000 0.000000 4.128753\nHo Fe Sb\n6 1 2\ndirect\n0.234150 0.000000 0.000000 Ho\n0.765850 0.765850 0.000000 Ho\n0.000000 0.234150 0.000000 Ho\n0.602528 0.000000 0.500000 Ho\n0.397472 0.397472 0.500000 Ho\n0.000000 0.602528 0.500000 Ho\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n",
"nsites": 9,
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"density_atomic": 0.03757738244175823,
"volume": 239.50577222746264,
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"formula_full": "Ho6 Fe1 Sb2",
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"formula_anonymous": "AB2C6",
"energy": -49.54123486,
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"updated_at": "2021-11-28T01:38:02.746000Z",
"spacegroup": 189
},
{
"id": "mp-1232220",
"created_at": "2022-09-04T14:40:44.021068Z",
"structure_string": "Pm16 Mg8 Se32\n1.0\n8.091054 0.000000 0.000000\n0.000000 13.518575 0.000000\n0.000000 0.000000 13.623829\nPm Mg Se\n16 8 32\ndirect\n0.883524 0.108065 0.684973 Pm\n0.116476 0.891935 0.184973 Pm\n0.883524 0.391935 0.184973 Pm\n0.116476 0.608065 0.684973 Pm\n0.382055 0.127444 0.326358 Pm\n0.617945 0.872556 0.826358 Pm\n0.382055 0.372556 0.826358 Pm\n0.617945 0.627444 0.326358 Pm\n0.628511 0.133623 0.991806 Pm\n0.371489 0.866377 0.491806 Pm\n0.628511 0.366377 0.491806 Pm\n0.371489 0.633623 0.991806 Pm\n0.128828 0.134531 0.992734 Pm\n0.871172 0.865469 0.492734 Pm\n0.128828 0.365469 0.492734 Pm\n0.871172 0.634531 0.992734 Pm\n0.382855 0.111351 0.692415 Mg\n0.617145 0.888649 0.192415 Mg\n0.382855 0.388649 0.192415 Mg\n0.617145 0.611351 0.692415 Mg\n0.878773 0.126380 0.319830 Mg\n0.121227 0.873620 0.819830 Mg\n0.878773 0.373620 0.819830 Mg\n0.121227 0.626380 0.319830 Mg\n0.880397 0.010731 0.879368 Se\n0.119603 0.989269 0.379368 Se\n0.880397 0.489269 0.379368 Se\n0.119603 0.510731 0.879368 Se\n0.380343 0.030908 0.128612 Se\n0.619657 0.969092 0.628612 Se\n0.380343 0.469092 0.628612 Se\n0.619657 0.530908 0.128612 Se\n0.371060 0.023415 0.867147 Se\n0.628940 0.976585 0.367147 Se\n0.371060 0.476585 0.367147 Se\n0.628940 0.523415 0.867147 Se\n0.871547 0.045112 0.138660 Se\n0.128453 0.954888 0.638660 Se\n0.871547 0.454888 0.638660 Se\n0.128453 0.545112 0.138660 Se\n0.879129 0.209892 0.498417 Se\n0.120871 0.790108 0.998417 Se\n0.879129 0.290108 0.998417 Se\n0.120871 0.709892 0.498417 Se\n0.380179 0.210403 0.522399 Se\n0.619821 0.789597 0.022399 Se\n0.380179 0.289597 0.022399 Se\n0.619821 0.710403 0.522399 Se\n0.128659 0.232350 0.776134 Se\n0.871341 0.767650 0.276134 Se\n0.128659 0.267650 0.276134 Se\n0.871341 0.732350 0.776134 Se\n0.632518 0.230456 0.778149 Se\n0.367482 0.769544 0.278149 Se\n0.632518 0.269544 0.278149 Se\n0.367482 0.730456 0.778149 Se\n",
"nsites": 56,
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"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Pm-Se",
"density": 5.617516809632971,
"density_atomic": 0.037579658447939174,
"volume": 1490.167881051377,
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"formula_full": "Pm16 Mg8 Se32",
"formula_reduced": "Pm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -308.83187874,
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"updated_at": "2021-11-28T01:35:11.264000Z",
"spacegroup": 29
},
{
"id": "mp-569608",
"created_at": "2022-09-04T14:43:09.654006Z",
"structure_string": "B4 P8 N8 Cl28\n1.0\n8.652038 0.000000 0.000000\n0.000000 9.980429 0.000000\n0.000000 5.626536 14.791570\nB P N Cl\n4 8 8 28\ndirect\n0.571337 0.402486 0.516162 B\n0.928663 0.402486 0.016162 B\n0.428663 0.597514 0.483838 B\n0.071337 0.597514 0.983838 B\n0.875450 0.606336 0.835823 P\n0.476028 0.166770 0.832832 P\n0.375450 0.393664 0.664177 P\n0.523972 0.833230 0.167168 P\n0.624550 0.606336 0.335823 P\n0.124550 0.393664 0.164177 P\n0.023972 0.166770 0.332832 P\n0.976028 0.833230 0.667168 P\n0.457650 0.463478 0.569886 N\n0.042350 0.463478 0.069886 N\n0.957650 0.536522 0.930114 N\n0.521948 0.730292 0.267149 N\n0.542350 0.536522 0.430114 N\n0.478052 0.269708 0.732851 N\n0.978052 0.730292 0.767149 N\n0.021948 0.269708 0.232851 N\n0.837232 0.688087 0.343254 Cl\n0.681619 0.073028 0.863796 Cl\n0.726161 0.383772 0.059103 Cl\n0.563626 0.740126 0.077031 Cl\n0.174415 0.545322 0.216001 Cl\n0.175069 0.005336 0.362331 Cl\n0.436374 0.259874 0.922969 Cl\n0.825585 0.454678 0.783999 Cl\n0.674415 0.454678 0.283999 Cl\n0.226161 0.616228 0.440897 Cl\n0.662768 0.688087 0.843254 Cl\n0.675069 0.994664 0.137669 Cl\n0.324931 0.005336 0.862331 Cl\n0.337232 0.311913 0.156746 Cl\n0.491735 0.770248 0.493811 Cl\n0.325585 0.545322 0.716001 Cl\n0.818381 0.073028 0.363796 Cl\n0.273839 0.616228 0.940897 Cl\n0.318381 0.926972 0.136204 Cl\n0.162768 0.311913 0.656746 Cl\n0.824931 0.994664 0.637669 Cl\n0.063626 0.259874 0.422969 Cl\n0.991735 0.229752 0.006189 Cl\n0.181619 0.926972 0.636204 Cl\n0.773839 0.383772 0.559103 Cl\n0.936374 0.740126 0.577031 Cl\n0.008265 0.770248 0.993811 Cl\n0.508265 0.229752 0.506189 Cl\n",
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"formula_full": "B4 P8 N8 Cl28",
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{
"id": "mp-1200143",
"created_at": "2022-09-04T14:46:14.586484Z",
"structure_string": "Pd4 S16 N16\n1.0\n13.437703 0.000000 0.000000\n0.000000 8.471777 0.000000\n0.000000 3.532953 8.414649\nPd S N\n4 16 16\ndirect\n0.356625 0.774313 0.776648 Pd\n0.856625 0.725687 0.223352 Pd\n0.643375 0.225687 0.223352 Pd\n0.143375 0.274313 0.776648 Pd\n0.516047 0.769807 0.853521 S\n0.016047 0.730193 0.146479 S\n0.483953 0.230193 0.146479 S\n0.983953 0.269807 0.853521 S\n0.399115 0.804525 0.529312 S\n0.899115 0.695475 0.470688 S\n0.600885 0.195475 0.470688 S\n0.100885 0.304525 0.529312 S\n0.195341 0.798377 0.534073 S\n0.695341 0.701623 0.465927 S\n0.804659 0.201623 0.465927 S\n0.304659 0.298377 0.534073 S\n0.404384 0.734014 0.115542 S\n0.904384 0.765986 0.884458 S\n0.595616 0.265986 0.884458 S\n0.095616 0.234014 0.115542 S\n0.295996 0.812590 0.431767 N\n0.795996 0.687410 0.568233 N\n0.704004 0.187410 0.568233 N\n0.204004 0.312590 0.431767 N\n0.214191 0.779432 0.706446 N\n0.714191 0.720568 0.293554 N\n0.785809 0.220568 0.293554 N\n0.285809 0.279432 0.706446 N\n0.319393 0.744971 0.998752 N\n0.819393 0.755029 0.001248 N\n0.680607 0.255029 0.001248 N\n0.180607 0.244971 0.998752 N\n0.514580 0.746784 0.038560 N\n0.014580 0.753216 0.961440 N\n0.485420 0.253216 0.961440 N\n0.985420 0.246784 0.038560 N\n",
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},
{
"id": "mp-1180674",
"created_at": "2022-09-04T14:43:11.816304Z",
"structure_string": "K1 Zr1 Cu3 Se4\n1.0\n6.209963 0.000000 0.000000\n0.000000 6.209963 0.000000\n0.000000 0.000000 6.209963\nK Zr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.230762 0.230762 0.230762 Se\n0.769238 0.769238 0.230762 Se\n0.230762 0.769238 0.769238 Se\n0.769238 0.230762 0.769238 Se\n",
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"density_atomic": 0.03758161781422278,
"volume": 239.47878041040445,
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"formula_full": "K1 Zr1 Cu3 Se4",
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"energy": -43.5875493,
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"spacegroup": 215
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{
"id": "mp-1223486",
"created_at": "2022-09-04T14:48:26.230625Z",
"structure_string": "La18 Al10 Se42\n1.0\n8.249482 -9.246006 0.000000\n8.249482 9.246006 0.000000\n-2.113426 0.000000 12.209669\nLa Al Se\n18 10 42\ndirect\n0.117877 0.883745 0.747984 La\n0.455041 0.219231 0.080143 La\n0.782703 0.550317 0.412020 La\n0.412020 0.782703 0.550317 La\n0.747984 0.117877 0.883745 La\n0.080143 0.455041 0.219231 La\n0.219231 0.080143 0.455041 La\n0.550317 0.412020 0.782703 La\n0.883745 0.747984 0.117877 La\n0.215105 0.448529 0.585054 La\n0.547805 0.783778 0.923082 La\n0.880832 0.113670 0.251131 La\n0.923082 0.547805 0.783778 La\n0.251131 0.880832 0.113670 La\n0.585054 0.215105 0.448529 La\n0.113670 0.251131 0.880832 La\n0.448529 0.585054 0.215105 La\n0.783778 0.923082 0.547805 La\n0.721778 0.388575 0.055316 Al\n0.055316 0.721778 0.388575 Al\n0.388575 0.055316 0.721778 Al\n0.888016 0.222416 0.555288 Al\n0.222416 0.555288 0.888016 Al\n0.555288 0.888016 0.222416 Al\n0.848426 0.848426 0.848426 Al\n0.161179 0.161179 0.161179 Al\n0.661219 0.661219 0.661219 Al\n0.348361 0.348361 0.348361 Al\n0.845206 0.515285 0.180355 Se\n0.180355 0.845206 0.515285 Se\n0.515285 0.180355 0.845206 Se\n0.679727 0.015596 0.345554 Se\n0.015596 0.345554 0.679727 Se\n0.345554 0.679727 0.015596 Se\n0.544148 0.448564 0.024594 Se\n0.877912 0.780787 0.361078 Se\n0.209060 0.112040 0.697403 Se\n0.697403 0.209060 0.112040 Se\n0.024594 0.544148 0.448564 Se\n0.361078 0.877912 0.780787 Se\n0.780787 0.361078 0.877912 Se\n0.112040 0.697403 0.209060 Se\n0.448564 0.024594 0.544148 Se\n0.968721 0.067723 0.481894 Se\n0.302019 0.398074 0.817573 Se\n0.635259 0.730136 0.154453 Se\n0.817573 0.302019 0.398074 Se\n0.154453 0.635259 0.730136 Se\n0.481894 0.968721 0.067723 Se\n0.730136 0.154453 0.635259 Se\n0.067723 0.481894 0.968721 Se\n0.398074 0.817573 0.302019 Se\n0.545084 0.393113 0.306899 Se\n0.879850 0.739129 0.655505 Se\n0.225943 0.079398 0.988952 Se\n0.988952 0.225943 0.079398 Se\n0.306899 0.545084 0.393113 Se\n0.655505 0.879850 0.739129 Se\n0.739129 0.655505 0.879850 Se\n0.079398 0.988952 0.225943 Se\n0.393113 0.306899 0.545084 Se\n0.136469 0.277487 0.360623 Se\n0.470125 0.616669 0.707389 Se\n0.784939 0.936988 0.023085 Se\n0.707389 0.470125 0.616669 Se\n0.023085 0.784939 0.936988 Se\n0.360623 0.136469 0.277487 Se\n0.936988 0.023085 0.784939 Se\n0.277487 0.360623 0.136469 Se\n0.616669 0.707389 0.470125 Se\n",
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"formula_full": "La18 Al10 Se42",
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{
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}