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{
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{
"id": "mp-1198916",
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"structure_string": "K4 Si8 H56 C16 N4\n1.0\n6.140260 0.000000 0.000000\n0.000000 15.655985 0.000000\n0.000000 0.000000 11.763668\nK Si H C N\n4 8 56 16 4\ndirect\n0.657033 0.250000 0.348521 K\n0.157033 0.250000 0.151479 K\n0.342967 0.750000 0.651479 K\n0.842967 0.750000 0.848521 K\n0.142586 0.348600 0.454068 Si\n0.642586 0.151400 0.045932 Si\n0.857414 0.848600 0.545932 Si\n0.357414 0.651400 0.954068 Si\n0.857414 0.651400 0.545932 Si\n0.357414 0.848600 0.954068 Si\n0.142586 0.151400 0.454068 Si\n0.642586 0.348600 0.045932 Si\n0.293005 0.425763 0.282337 H\n0.793005 0.074237 0.217663 H\n0.706995 0.925763 0.717663 H\n0.206995 0.574237 0.782337 H\n0.706995 0.574237 0.717663 H\n0.206995 0.925763 0.782337 H\n0.293005 0.074237 0.282337 H\n0.793005 0.425763 0.217663 H\n0.250054 0.496656 0.397730 H\n0.750054 0.003344 0.102270 H\n0.749946 0.996656 0.602270 H\n0.249946 0.503344 0.897730 H\n0.749946 0.503344 0.602270 H\n0.249946 0.996656 0.897730 H\n0.250054 0.003344 0.397730 H\n0.750054 0.496656 0.102270 H\n0.479195 0.428542 0.398740 H\n0.979195 0.071458 0.101260 H\n0.520805 0.928542 0.601260 H\n0.020805 0.571458 0.898740 H\n0.520805 0.571458 0.601260 H\n0.020805 0.928542 0.898740 H\n0.479195 0.071458 0.398740 H\n0.979195 0.428542 0.101260 H\n0.371131 0.348388 0.630322 H\n0.871131 0.151612 0.869678 H\n0.628869 0.848388 0.369678 H\n0.128869 0.651612 0.130322 H\n0.628869 0.651612 0.369678 H\n0.128869 0.848388 0.130322 H\n0.371131 0.151612 0.630322 H\n0.871131 0.348388 0.869678 H\n0.179527 0.433205 0.631317 H\n0.679527 0.066795 0.868683 H\n0.820473 0.933205 0.368683 H\n0.320473 0.566795 0.131317 H\n0.820473 0.566795 0.368683 H\n0.320473 0.933205 0.131317 H\n0.179527 0.066795 0.631317 H\n0.679527 0.433205 0.868683 H\n0.094377 0.327847 0.665648 H\n0.594377 0.172153 0.834352 H\n0.905623 0.827847 0.334352 H\n0.405623 0.672153 0.165648 H\n0.905623 0.672153 0.334352 H\n0.405623 0.827847 0.165648 H\n0.094377 0.172153 0.665648 H\n0.594377 0.327847 0.834352 H\n0.906083 0.377768 0.440271 H\n0.406083 0.122232 0.059729 H\n0.093917 0.877768 0.559729 H\n0.593917 0.622232 0.940271 H\n0.093917 0.622232 0.559729 H\n0.593917 0.877768 0.940271 H\n0.906083 0.122232 0.440271 H\n0.406083 0.377768 0.059729 H\n0.306046 0.431930 0.375335 C\n0.806046 0.068070 0.124665 C\n0.693954 0.931930 0.624665 C\n0.193954 0.568070 0.875335 C\n0.693954 0.568070 0.624665 C\n0.193954 0.931930 0.875335 C\n0.306046 0.068070 0.375335 C\n0.806046 0.431930 0.124665 C\n0.201844 0.365296 0.610119 C\n0.701844 0.134704 0.889881 C\n0.798156 0.865296 0.389881 C\n0.298156 0.634704 0.110119 C\n0.798156 0.634704 0.389881 C\n0.298156 0.865296 0.110119 C\n0.201844 0.134704 0.610119 C\n0.701844 0.365296 0.889881 C\n0.182267 0.250000 0.397669 N\n0.682267 0.250000 0.102331 N\n0.817733 0.750000 0.602331 N\n0.317733 0.750000 0.897669 N\n",
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{
"id": "mp-1195344",
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"structure_string": "Ba8 Ga8 Sn2 Se24\n1.0\n13.990948 0.000000 0.000000\n0.000000 13.990948 0.000000\n0.000000 0.000000 6.565649\nBa Ga Sn Se\n8 8 2 24\ndirect\n0.193910 0.480633 0.546099 Ba\n0.693910 0.019367 0.953901 Ba\n0.806090 0.519367 0.546099 Ba\n0.306090 0.980633 0.953901 Ba\n0.519367 0.193910 0.453901 Ba\n0.980633 0.693910 0.046099 Ba\n0.480633 0.806090 0.453901 Ba\n0.019367 0.306090 0.046099 Ba\n0.141985 0.754854 0.550103 Ga\n0.641985 0.745146 0.949897 Ga\n0.858015 0.245146 0.550103 Ga\n0.358015 0.254854 0.949897 Ga\n0.245146 0.141985 0.449897 Ga\n0.254854 0.641985 0.050103 Ga\n0.754854 0.858015 0.449897 Ga\n0.745146 0.358015 0.050103 Ga\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.407056 0.394145 0.746244 Se\n0.907056 0.105855 0.753756 Se\n0.592944 0.605855 0.746244 Se\n0.092944 0.894145 0.753756 Se\n0.605855 0.407056 0.253756 Se\n0.894145 0.907056 0.246244 Se\n0.394145 0.592944 0.253756 Se\n0.105855 0.092944 0.246244 Se\n0.291494 0.696152 0.704275 Se\n0.791494 0.803848 0.795725 Se\n0.708506 0.303848 0.704275 Se\n0.208506 0.196152 0.795725 Se\n0.303848 0.291494 0.295725 Se\n0.196152 0.791494 0.204275 Se\n0.696152 0.708506 0.295725 Se\n0.803848 0.208506 0.204275 Se\n0.985060 0.359146 0.543862 Se\n0.485060 0.140854 0.956138 Se\n0.014940 0.640854 0.543862 Se\n0.514940 0.859146 0.956138 Se\n0.640854 0.985060 0.456138 Se\n0.859146 0.485060 0.043862 Se\n0.359146 0.014940 0.456138 Se\n0.140854 0.514940 0.043862 Se\n",
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{
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"structure_string": "Na2 Al1 Ag1 Br6\n1.0\n0.000000 5.335695 5.335695\n5.335695 0.000000 5.335695\n5.335695 5.335695 0.000000\nNa Al Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.763735 0.236265 0.236265 Br\n0.236265 0.236265 0.763735 Br\n0.236265 0.763735 0.763735 Br\n0.236265 0.763735 0.236265 Br\n0.763735 0.236265 0.763735 Br\n0.763735 0.763735 0.236265 Br\n",
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{
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{
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"energy_uncorrected": -84.8992169,
"band_gap": 2.1755,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.700000Z",
"spacegroup": 14
}
]
}