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{
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{
"id": "mp-1209695",
"created_at": "2022-09-04T14:40:20.156647Z",
"structure_string": "Sm46 Mg8 Ni14\n1.0\n4.944246 -8.563685 0.000000\n4.944246 8.563685 0.000000\n0.000000 0.000000 22.389262\nSm Mg Ni\n46 8 14\ndirect\n0.207568 0.415136 0.719149 Sm\n0.207568 0.792432 0.719149 Sm\n0.792432 0.584864 0.219149 Sm\n0.584864 0.792432 0.719149 Sm\n0.792432 0.207568 0.219149 Sm\n0.415136 0.207568 0.219149 Sm\n0.792137 0.584274 0.947800 Sm\n0.792137 0.207863 0.947800 Sm\n0.207863 0.415726 0.447800 Sm\n0.415726 0.207863 0.947800 Sm\n0.207863 0.792137 0.447800 Sm\n0.584274 0.792137 0.447800 Sm\n0.211247 0.422494 0.990954 Sm\n0.211247 0.788753 0.990954 Sm\n0.788753 0.577506 0.490954 Sm\n0.577506 0.788753 0.990954 Sm\n0.788753 0.211247 0.490954 Sm\n0.422494 0.211247 0.490954 Sm\n0.871306 0.742612 0.633949 Sm\n0.871306 0.128694 0.633949 Sm\n0.128694 0.257388 0.133949 Sm\n0.257388 0.128694 0.633949 Sm\n0.128694 0.871306 0.133949 Sm\n0.742612 0.871306 0.133949 Sm\n0.457313 0.914627 0.856202 Sm\n0.457313 0.542687 0.856202 Sm\n0.542687 0.085373 0.356202 Sm\n0.085373 0.542687 0.856202 Sm\n0.542687 0.457313 0.356202 Sm\n0.914627 0.457313 0.356202 Sm\n0.000000 0.000000 0.000549 Sm\n0.000000 0.000000 0.500549 Sm\n0.460391 0.920783 0.585388 Sm\n0.460391 0.539609 0.585388 Sm\n0.539609 0.079217 0.085388 Sm\n0.079217 0.539609 0.585388 Sm\n0.539609 0.460391 0.085388 Sm\n0.920783 0.460391 0.085388 Sm\n0.795033 0.590065 0.781816 Sm\n0.795033 0.204967 0.781816 Sm\n0.204967 0.409935 0.281816 Sm\n0.409935 0.204967 0.781816 Sm\n0.204967 0.795033 0.281816 Sm\n0.590065 0.795033 0.281816 Sm\n0.666667 0.333333 0.644677 Sm\n0.333333 0.666667 0.144677 Sm\n0.000000 0.000000 0.749880 Mg\n0.000000 0.000000 0.249880 Mg\n0.105800 0.211599 0.862996 Mg\n0.105800 0.894200 0.862996 Mg\n0.894200 0.788401 0.362996 Mg\n0.788401 0.894200 0.862996 Mg\n0.894200 0.105800 0.362996 Mg\n0.211599 0.105800 0.362996 Mg\n0.521227 0.042453 0.710024 Ni\n0.521227 0.478773 0.710024 Ni\n0.478773 0.957547 0.210024 Ni\n0.957547 0.478773 0.710024 Ni\n0.478773 0.521227 0.210024 Ni\n0.042453 0.521227 0.210024 Ni\n0.666667 0.333333 0.863406 Ni\n0.333333 0.666667 0.363406 Ni\n0.143310 0.286619 0.564458 Ni\n0.143310 0.856690 0.564458 Ni\n0.856690 0.713381 0.064458 Ni\n0.713381 0.856690 0.564458 Ni\n0.856690 0.143310 0.064458 Ni\n0.286619 0.143310 0.064458 Ni\n",
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],
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"density": 6.94768331920942,
"density_atomic": 0.035865623365062195,
"volume": 1895.965931160725,
"volume_molar": 16.790843696491702,
"formula_full": "Sm46 Mg8 Ni14",
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"formula_anonymous": "A4B7C23",
"energy": -319.99349331,
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"updated_at": "2021-11-28T01:34:57.982000Z",
"spacegroup": 186
},
{
"id": "mp-645504",
"created_at": "2022-09-04T14:42:50.592515Z",
"structure_string": "Yb46 Mg8 Cu14\n1.0\n5.040168 -8.729827 0.000000\n5.040168 8.729827 0.000000\n0.000000 0.000000 23.170394\nYb Mg Cu\n46 8 14\ndirect\n0.790615 0.209385 0.970334 Yb\n0.077054 0.538527 0.331794 Yb\n0.870081 0.129919 0.383801 Yb\n0.922946 0.461473 0.668206 Yb\n0.666667 0.333333 0.385348 Yb\n0.461473 0.538527 0.331794 Yb\n0.666667 0.333333 0.114652 Yb\n0.748219 0.874109 0.250000 Yb\n0.125891 0.251781 0.250000 Yb\n0.870081 0.740162 0.383801 Yb\n0.538527 0.077054 0.831794 Yb\n0.129919 0.259838 0.616199 Yb\n0.209385 0.418771 0.029666 Yb\n0.129919 0.870081 0.616199 Yb\n0.874109 0.125891 0.750000 Yb\n0.418771 0.209385 0.970334 Yb\n0.740162 0.870081 0.883801 Yb\n0.870081 0.740162 0.116199 Yb\n0.209385 0.418771 0.470334 Yb\n0.581229 0.790615 0.470334 Yb\n0.251781 0.125891 0.750000 Yb\n0.461473 0.922946 0.168206 Yb\n0.209385 0.790615 0.470334 Yb\n0.125891 0.874109 0.250000 Yb\n0.461473 0.538527 0.168206 Yb\n0.333333 0.666667 0.614652 Yb\n0.740162 0.870081 0.616199 Yb\n0.461473 0.922946 0.331794 Yb\n0.418771 0.209385 0.529666 Yb\n0.209385 0.790615 0.029666 Yb\n0.259838 0.129919 0.116199 Yb\n0.129919 0.870081 0.883801 Yb\n0.581229 0.790615 0.029666 Yb\n0.538527 0.077054 0.668206 Yb\n0.259838 0.129919 0.383801 Yb\n0.922946 0.461473 0.831794 Yb\n0.874109 0.748219 0.750000 Yb\n0.870081 0.129919 0.116199 Yb\n0.077054 0.538527 0.168206 Yb\n0.333333 0.666667 0.885348 Yb\n0.538527 0.461473 0.831794 Yb\n0.129919 0.259838 0.883801 Yb\n0.538527 0.461473 0.668206 Yb\n0.790615 0.209385 0.529666 Yb\n0.790615 0.581229 0.970334 Yb\n0.790615 0.581229 0.529666 Yb\n0.000000 0.000000 0.500000 Mg\n0.770317 0.229683 0.250000 Mg\n0.540635 0.770317 0.750000 Mg\n0.229683 0.770317 0.750000 Mg\n0.770317 0.540635 0.250000 Mg\n0.229683 0.459365 0.750000 Mg\n0.459365 0.229683 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.524659 0.475341 0.050778 Cu\n0.524659 0.475341 0.449222 Cu\n0.524659 0.049317 0.449222 Cu\n0.524659 0.049317 0.050778 Cu\n0.475341 0.524659 0.949222 Cu\n0.475341 0.950683 0.550778 Cu\n0.950683 0.475341 0.449222 Cu\n0.950683 0.475341 0.050778 Cu\n0.666667 0.333333 0.750000 Cu\n0.049317 0.524659 0.550778 Cu\n0.475341 0.950683 0.949222 Cu\n0.475341 0.524659 0.550778 Cu\n0.049317 0.524659 0.949222 Cu\n0.333333 0.666667 0.250000 Cu\n",
"nsites": 68,
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"elements": [
"Yb",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Yb",
"density": 7.365325372670098,
"density_atomic": 0.033349923975331854,
"volume": 2038.985157816191,
"volume_molar": 18.057434746941055,
"formula_full": "Yb46 Mg8 Cu14",
"formula_reduced": "Yb23Mg4Cu7",
"formula_anonymous": "A4B7C23",
"energy": -150.11532463,
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"updated_at": "2021-11-28T01:36:09.943000Z",
"spacegroup": 194
},
{
"id": "mp-1213625",
"created_at": "2022-09-04T14:43:20.766491Z",
"structure_string": "La46 Cd8 Ni14\n1.0\n5.047841 -8.743117 0.000000\n5.047841 8.743117 0.000000\n0.000000 0.000000 22.911715\nLa Cd Ni\n46 8 14\ndirect\n0.206051 0.412101 0.719441 La\n0.206051 0.793949 0.719441 La\n0.793949 0.587899 0.219441 La\n0.587899 0.793949 0.719441 La\n0.793949 0.206051 0.219441 La\n0.412101 0.206051 0.219441 La\n0.793548 0.587097 0.947520 La\n0.793548 0.206452 0.947520 La\n0.206452 0.412903 0.447520 La\n0.412903 0.206452 0.947520 La\n0.206452 0.793548 0.447520 La\n0.587097 0.793548 0.447520 La\n0.211296 0.422592 0.991315 La\n0.211296 0.788704 0.991315 La\n0.788704 0.577408 0.491315 La\n0.577408 0.788704 0.991315 La\n0.788704 0.211296 0.491315 La\n0.422592 0.211296 0.491315 La\n0.871824 0.743648 0.633723 La\n0.871824 0.128176 0.633723 La\n0.128176 0.256352 0.133723 La\n0.256352 0.128176 0.633723 La\n0.128176 0.871824 0.133723 La\n0.743648 0.871824 0.133723 La\n0.458213 0.916425 0.855775 La\n0.458213 0.541787 0.855775 La\n0.541787 0.083575 0.355775 La\n0.083575 0.541787 0.855775 La\n0.541787 0.458213 0.355775 La\n0.916425 0.458213 0.355775 La\n0.000000 0.000000 0.999231 La\n0.000000 0.000000 0.499231 La\n0.460475 0.920949 0.585650 La\n0.460475 0.539525 0.585650 La\n0.539525 0.079051 0.085650 La\n0.079051 0.539525 0.585650 La\n0.539525 0.460475 0.085650 La\n0.920949 0.460475 0.085650 La\n0.796017 0.592034 0.782279 La\n0.796017 0.203983 0.782279 La\n0.203983 0.407966 0.282279 La\n0.407966 0.203983 0.782279 La\n0.203983 0.796017 0.282279 La\n0.592034 0.796017 0.282279 La\n0.666667 0.333333 0.645348 La\n0.333333 0.666667 0.145348 La\n0.000000 0.000000 0.749281 Cd\n0.000000 0.000000 0.249281 Cd\n0.105977 0.211954 0.862853 Cd\n0.105977 0.894023 0.862853 Cd\n0.894023 0.788046 0.362853 Cd\n0.788046 0.894023 0.862853 Cd\n0.894023 0.105977 0.362853 Cd\n0.211954 0.105977 0.362853 Cd\n0.520462 0.040923 0.710267 Ni\n0.520462 0.479538 0.710267 Ni\n0.479538 0.959077 0.210267 Ni\n0.959077 0.479538 0.710267 Ni\n0.479538 0.520462 0.210267 Ni\n0.040923 0.520462 0.210267 Ni\n0.666667 0.333333 0.864379 Ni\n0.333333 0.666667 0.364379 Ni\n0.143197 0.286393 0.564004 Ni\n0.143197 0.856803 0.564004 Ni\n0.856803 0.713607 0.064004 Ni\n0.713607 0.856803 0.564004 Ni\n0.856803 0.143197 0.064004 Ni\n0.286393 0.143197 0.064004 Ni\n",
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"density": 6.65955267209303,
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"volume": 2022.3650487304897,
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"formula_full": "La46 Cd8 Ni14",
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"spacegroup": 186
},
{
"id": "mp-569425",
"created_at": "2022-09-04T14:43:14.314084Z",
"structure_string": "Pr46 Mg8 Ni14\n1.0\n5.016231 -8.688368 0.000000\n5.016231 8.688368 0.000000\n0.000000 0.000000 22.753260\nPr Mg Ni\n46 8 14\ndirect\n0.792811 0.207189 0.948333 Pr\n0.079054 0.539527 0.586591 Pr\n0.414377 0.207189 0.948333 Pr\n0.666667 0.333333 0.645324 Pr\n0.792811 0.585623 0.948333 Pr\n0.920946 0.460473 0.086591 Pr\n0.793252 0.206748 0.219895 Pr\n0.206748 0.793252 0.719895 Pr\n0.211871 0.423742 0.992491 Pr\n0.206748 0.413496 0.719895 Pr\n0.872103 0.744206 0.633113 Pr\n0.127897 0.872103 0.133113 Pr\n0.086197 0.543098 0.856547 Pr\n0.255794 0.127897 0.633113 Pr\n0.000000 0.000000 0.998434 Pr\n0.207189 0.414377 0.448333 Pr\n0.586504 0.793252 0.719895 Pr\n0.576258 0.788129 0.992491 Pr\n0.793252 0.586504 0.219895 Pr\n0.205122 0.794878 0.282167 Pr\n0.794878 0.205122 0.782167 Pr\n0.794878 0.589756 0.782167 Pr\n0.456902 0.543098 0.856547 Pr\n0.000000 0.000000 0.498434 Pr\n0.744206 0.872103 0.133113 Pr\n0.788129 0.211871 0.492491 Pr\n0.127897 0.255794 0.133113 Pr\n0.539527 0.460473 0.086591 Pr\n0.333333 0.666667 0.145324 Pr\n0.456902 0.913803 0.856547 Pr\n0.207189 0.792811 0.448333 Pr\n0.913803 0.456902 0.356547 Pr\n0.423742 0.211871 0.492491 Pr\n0.211871 0.788129 0.992491 Pr\n0.543098 0.086197 0.356547 Pr\n0.460473 0.920946 0.586591 Pr\n0.543098 0.456902 0.356547 Pr\n0.585623 0.792811 0.448333 Pr\n0.460473 0.539527 0.586591 Pr\n0.413496 0.206748 0.219895 Pr\n0.205122 0.410244 0.282167 Pr\n0.410244 0.205122 0.782167 Pr\n0.589756 0.794878 0.282167 Pr\n0.872103 0.127897 0.633113 Pr\n0.788129 0.576258 0.492491 Pr\n0.539527 0.079054 0.086591 Pr\n0.894499 0.788998 0.363418 Mg\n0.000000 0.000000 0.749801 Mg\n0.211002 0.105501 0.363418 Mg\n0.788998 0.894499 0.863418 Mg\n0.894499 0.105501 0.363418 Mg\n0.105501 0.211002 0.863418 Mg\n0.000000 0.000000 0.249801 Mg\n0.105501 0.894499 0.863418 Mg\n0.285397 0.142699 0.063619 Ni\n0.333333 0.666667 0.362879 Ni\n0.478746 0.521254 0.211206 Ni\n0.857301 0.714603 0.063619 Ni\n0.142699 0.285397 0.563619 Ni\n0.042508 0.521254 0.211206 Ni\n0.142699 0.857301 0.563619 Ni\n0.666667 0.333333 0.862879 Ni\n0.857301 0.142699 0.063619 Ni\n0.714603 0.857301 0.563619 Ni\n0.521254 0.042508 0.711206 Ni\n0.957492 0.478746 0.711206 Ni\n0.521254 0.478746 0.711206 Ni\n0.478746 0.957492 0.211206 Ni\n",
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"elements": [
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"density": 6.277682572976666,
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"formula_full": "Pr46 Mg8 Ni14",
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"spacegroup": 186
},
{
"id": "mp-1210413",
"created_at": "2022-09-04T14:40:17.558997Z",
"structure_string": "Pr46 Cd8 Rh14\n1.0\n5.031828 -8.715382 0.000000\n5.031828 8.715382 0.000000\n0.000000 0.000000 22.830789\nPr Cd Rh\n46 8 14\ndirect\n0.206879 0.413758 0.720542 Pr\n0.206879 0.793121 0.720542 Pr\n0.793121 0.586242 0.220542 Pr\n0.586242 0.793121 0.720542 Pr\n0.793121 0.206879 0.220542 Pr\n0.413758 0.206879 0.220542 Pr\n0.793614 0.587229 0.946940 Pr\n0.793614 0.206386 0.946940 Pr\n0.206386 0.412771 0.446940 Pr\n0.412771 0.206386 0.946940 Pr\n0.206386 0.793614 0.446940 Pr\n0.587229 0.793614 0.446940 Pr\n0.209960 0.419921 0.989758 Pr\n0.209960 0.790040 0.989758 Pr\n0.790040 0.580079 0.489758 Pr\n0.580079 0.790040 0.989758 Pr\n0.790040 0.209960 0.489758 Pr\n0.419921 0.209960 0.489758 Pr\n0.872854 0.745709 0.635578 Pr\n0.872854 0.127146 0.635578 Pr\n0.127146 0.254291 0.135578 Pr\n0.254291 0.127146 0.635578 Pr\n0.127146 0.872854 0.135578 Pr\n0.745709 0.872854 0.135578 Pr\n0.459138 0.918275 0.856336 Pr\n0.459138 0.540862 0.856336 Pr\n0.540862 0.081725 0.356336 Pr\n0.081725 0.540862 0.856336 Pr\n0.540862 0.459138 0.356336 Pr\n0.918275 0.459138 0.356336 Pr\n0.000000 0.000000 0.997239 Pr\n0.000000 0.000000 0.497238 Pr\n0.460196 0.920393 0.585081 Pr\n0.460196 0.539804 0.585081 Pr\n0.539804 0.079607 0.085081 Pr\n0.079607 0.539804 0.585081 Pr\n0.539804 0.460196 0.085081 Pr\n0.920393 0.460196 0.085081 Pr\n0.798504 0.597009 0.782406 Pr\n0.798504 0.201496 0.782406 Pr\n0.201496 0.402991 0.282406 Pr\n0.402991 0.201496 0.782406 Pr\n0.201496 0.798504 0.282406 Pr\n0.597009 0.798504 0.282406 Pr\n0.666667 0.333333 0.645035 Pr\n0.333333 0.666667 0.145035 Pr\n0.000000 0.000000 0.749238 Cd\n0.000000 0.000000 0.249238 Cd\n0.106647 0.213295 0.863501 Cd\n0.106647 0.893353 0.863501 Cd\n0.893353 0.786705 0.363501 Cd\n0.786705 0.893353 0.863501 Cd\n0.893353 0.106647 0.363501 Cd\n0.213295 0.106647 0.363501 Cd\n0.521161 0.042321 0.710532 Rh\n0.521161 0.478839 0.710532 Rh\n0.478839 0.957679 0.210532 Rh\n0.957679 0.478839 0.710532 Rh\n0.478839 0.521161 0.210532 Rh\n0.042321 0.521161 0.210532 Rh\n0.666667 0.333333 0.864090 Rh\n0.333333 0.666667 0.364090 Rh\n0.143705 0.287411 0.563033 Rh\n0.143705 0.856295 0.563033 Rh\n0.856295 0.712589 0.063033 Rh\n0.712589 0.856295 0.563033 Rh\n0.856295 0.143705 0.063033 Rh\n0.287411 0.143705 0.063033 Rh\n",
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"formula_full": "Pr46 Cd8 Rh14",
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"spacegroup": 186
},
{
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"id": "mp-1210411",
"created_at": "2022-09-04T14:46:11.024617Z",
"structure_string": "Nd46 Mg8 Ir14\n1.0\n5.047535 -8.742588 0.000000\n5.047535 8.742588 0.000000\n0.000000 0.000000 22.702105\nNd Mg Ir\n46 8 14\ndirect\n0.207442 0.414883 0.719185 Nd\n0.207442 0.792558 0.719185 Nd\n0.792558 0.585117 0.219185 Nd\n0.585117 0.792558 0.719185 Nd\n0.792558 0.207442 0.219185 Nd\n0.414883 0.207442 0.219185 Nd\n0.792651 0.585303 0.948108 Nd\n0.792651 0.207349 0.948108 Nd\n0.207349 0.414697 0.448108 Nd\n0.414697 0.207349 0.948108 Nd\n0.207349 0.792651 0.448108 Nd\n0.585303 0.792651 0.448108 Nd\n0.209397 0.418793 0.990894 Nd\n0.209397 0.790603 0.990894 Nd\n0.790603 0.581207 0.490894 Nd\n0.581207 0.790603 0.990894 Nd\n0.790603 0.209397 0.490894 Nd\n0.418793 0.209397 0.490894 Nd\n0.871457 0.742914 0.634941 Nd\n0.871457 0.128543 0.634941 Nd\n0.128543 0.257086 0.134941 Nd\n0.257086 0.128543 0.634941 Nd\n0.128543 0.871457 0.134941 Nd\n0.742914 0.871457 0.134941 Nd\n0.459404 0.918808 0.856093 Nd\n0.459404 0.540596 0.856093 Nd\n0.540596 0.081192 0.356093 Nd\n0.081192 0.540596 0.856093 Nd\n0.540596 0.459404 0.356093 Nd\n0.918808 0.459404 0.356093 Nd\n0.000000 0.000000 0.000307 Nd\n0.000000 0.000000 0.500307 Nd\n0.460524 0.921049 0.585544 Nd\n0.460524 0.539476 0.585544 Nd\n0.539476 0.078951 0.085544 Nd\n0.078951 0.539476 0.585544 Nd\n0.539476 0.460524 0.085544 Nd\n0.921049 0.460524 0.085544 Nd\n0.794529 0.589059 0.781528 Nd\n0.794529 0.205471 0.781528 Nd\n0.205471 0.410941 0.281528 Nd\n0.410941 0.205471 0.781528 Nd\n0.205471 0.794529 0.281528 Nd\n0.589059 0.794529 0.281528 Nd\n0.666667 0.333333 0.645474 Nd\n0.333333 0.666667 0.145474 Nd\n0.000000 0.000000 0.750403 Mg\n0.000000 0.000000 0.250403 Mg\n0.105714 0.211429 0.862892 Mg\n0.105714 0.894286 0.862892 Mg\n0.894286 0.788571 0.362892 Mg\n0.788571 0.894286 0.862892 Mg\n0.894286 0.105714 0.362892 Mg\n0.211429 0.105714 0.362892 Mg\n0.520467 0.040933 0.709489 Ir\n0.520467 0.479533 0.709489 Ir\n0.479533 0.959067 0.209489 Ir\n0.959067 0.479533 0.709489 Ir\n0.479533 0.520467 0.209489 Ir\n0.040933 0.520467 0.209489 Ir\n0.666667 0.333333 0.864528 Ir\n0.333333 0.666667 0.364528 Ir\n0.144603 0.289207 0.563328 Ir\n0.144603 0.855397 0.563328 Ir\n0.855397 0.710793 0.063328 Ir\n0.710793 0.855397 0.563328 Ir\n0.855397 0.144603 0.063328 Ir\n0.289207 0.144603 0.063328 Ir\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg-Nd",
"density": 7.89038868726969,
"density_atomic": 0.033938562038297954,
"volume": 2003.6205400589877,
"volume_molar": 17.74424253215065,
"formula_full": "Nd46 Mg8 Ir14",
"formula_reduced": "Nd23Mg4Ir7",
"formula_anonymous": "A4B7C23",
"energy": -383.19603986,
"energy_per_atom": -5.635235880294117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.19603986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2437308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.137000Z",
"spacegroup": 186
},
{
"id": "mp-1212154",
"created_at": "2022-09-04T14:47:57.588341Z",
"structure_string": "La46 Cd8 Ir14\n1.0\n5.093696 -8.822540 0.000000\n5.093696 8.822540 0.000000\n0.000000 0.000000 23.092349\nLa Cd Ir\n46 8 14\ndirect\n0.206779 0.413557 0.718868 La\n0.206779 0.793221 0.718868 La\n0.793221 0.586443 0.218868 La\n0.586443 0.793221 0.718868 La\n0.793221 0.206779 0.218868 La\n0.413557 0.206779 0.218868 La\n0.793216 0.586431 0.947755 La\n0.793216 0.206784 0.947755 La\n0.206784 0.413569 0.447755 La\n0.413569 0.206784 0.947755 La\n0.206784 0.793216 0.447755 La\n0.586431 0.793216 0.447755 La\n0.208330 0.416661 0.990420 La\n0.208330 0.791670 0.990420 La\n0.791670 0.583339 0.490420 La\n0.583339 0.791670 0.990420 La\n0.791670 0.208330 0.490420 La\n0.416661 0.208330 0.490420 La\n0.872248 0.744495 0.634973 La\n0.872248 0.127752 0.634973 La\n0.127752 0.255505 0.134973 La\n0.255505 0.127752 0.634973 La\n0.127752 0.872248 0.134973 La\n0.744495 0.872248 0.134973 La\n0.460500 0.921000 0.855646 La\n0.460500 0.539500 0.855646 La\n0.539500 0.079000 0.355646 La\n0.079000 0.539500 0.855646 La\n0.539500 0.460500 0.355646 La\n0.921000 0.460500 0.355646 La\n0.000000 0.000000 0.999725 La\n0.000000 0.000000 0.499725 La\n0.459872 0.919744 0.585776 La\n0.459872 0.540128 0.585776 La\n0.540128 0.080256 0.085776 La\n0.080256 0.540128 0.585776 La\n0.540128 0.459872 0.085776 La\n0.919744 0.459872 0.085776 La\n0.796089 0.592178 0.781754 La\n0.796089 0.203911 0.781754 La\n0.203911 0.407822 0.281754 La\n0.407822 0.203911 0.781754 La\n0.203911 0.796089 0.281754 La\n0.592178 0.796089 0.281754 La\n0.666667 0.333333 0.646429 La\n0.333333 0.666667 0.146429 La\n0.000000 0.000000 0.749615 Cd\n0.000000 0.000000 0.249615 Cd\n0.106103 0.212207 0.862916 Cd\n0.106103 0.893897 0.862916 Cd\n0.893897 0.787793 0.362916 Cd\n0.787793 0.893897 0.862916 Cd\n0.893897 0.106103 0.362916 Cd\n0.212207 0.106103 0.362916 Cd\n0.519854 0.039708 0.710753 Ir\n0.519854 0.480146 0.710753 Ir\n0.480146 0.960292 0.210752 Ir\n0.960292 0.480146 0.710753 Ir\n0.480146 0.519854 0.210752 Ir\n0.039708 0.519854 0.210752 Ir\n0.666667 0.333333 0.865604 Ir\n0.333333 0.666667 0.365604 Ir\n0.144314 0.288628 0.563061 Ir\n0.144314 0.855686 0.563061 Ir\n0.855686 0.711372 0.063061 Ir\n0.711372 0.855686 0.563061 Ir\n0.855686 0.144314 0.063061 Ir\n0.288628 0.144314 0.063061 Ir\n",
"nsites": 68,
"nelements": 3,
"elements": [
"La",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-La",
"density": 7.984613499199152,
"density_atomic": 0.03276303656443818,
"volume": 2075.5096941719044,
"volume_molar": 18.380899304482,
"formula_full": "La46 Cd8 Ir14",
"formula_reduced": "La23Cd4Ir7",
"formula_anonymous": "A4B7C23",
"energy": -392.91897972,
"energy_per_atom": -5.77822029,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.91897972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3733215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.972000Z",
"spacegroup": 186
}
]
}