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{
"id": "mp-34202",
"created_at": "2022-09-04T14:47:20.665320Z",
"structure_string": "Bi2 Te3\n1.0\n10.462767 -2.224745 0.000000\n10.462767 2.224745 0.000000\n9.989709 0.000000 3.824224\nBi Te\n2 3\ndirect\n0.399257 0.399257 0.399257 Bi\n0.600743 0.600743 0.600743 Bi\n0.211844 0.211844 0.211844 Te\n0.000000 0.000000 0.000000 Te\n0.788156 0.788156 0.788156 Te\n",
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{
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"formula_full": "Ba12 Na15 Li8 N6",
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"formula_anonymous": "A6B8C12D15",
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"updated_at": "2021-11-28T01:37:15.095000Z",
"spacegroup": 166
},
{
"id": "mp-976823",
"created_at": "2022-09-04T14:45:04.658974Z",
"structure_string": "La2 Pm6\n1.0\n3.709215 -6.424548 0.000000\n3.709215 6.424548 0.000000\n0.000000 0.000000 5.977295\nLa Pm\n2 6\ndirect\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.750000 La\n0.834085 0.165915 0.750000 Pm\n0.331830 0.165915 0.750000 Pm\n0.834085 0.668170 0.750000 Pm\n0.165915 0.834085 0.250000 Pm\n0.668170 0.834085 0.250000 Pm\n0.165915 0.331830 0.250000 Pm\n",
"nsites": 8,
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"elements": [
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"Pm"
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"density": 6.690524812543059,
"density_atomic": 0.028082173319122203,
"volume": 284.878236064176,
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"formula_full": "La2 Pm6",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:54.349000Z",
"spacegroup": 194
},
{
"id": "mp-1223400",
"created_at": "2022-09-04T14:48:14.605837Z",
"structure_string": "K1 Nb1 Cl6\n1.0\n6.530307 -3.647483 0.000000\n6.530307 3.647483 0.000000\n4.493017 0.000000 5.980121\nK Nb Cl\n1 1 6\ndirect\n0.712787 0.712787 0.712787 K\n0.998137 0.998137 0.998137 Nb\n0.228911 0.769811 0.769811 Cl\n0.769811 0.769811 0.228911 Cl\n0.769811 0.228911 0.769811 Cl\n0.762896 0.225936 0.225936 Cl\n0.225936 0.225936 0.762896 Cl\n0.225936 0.762896 0.225936 Cl\n",
"nsites": 8,
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"elements": [
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"Nb",
"Cl"
],
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"density": 2.009333906194372,
"density_atomic": 0.028081683795507306,
"volume": 284.88320209915236,
"volume_molar": 21.445084290007788,
"formula_full": "K1 Nb1 Cl6",
"formula_reduced": "KNbCl6",
"formula_anonymous": "ABC6",
"energy": -37.45267008,
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"updated_at": "2021-11-28T01:38:36.987000Z",
"spacegroup": 160
},
{
"id": "mp-1111700",
"created_at": "2022-09-04T14:47:13.109785Z",
"structure_string": "Na3 Tl1 Br6\n1.0\n0.000000 5.625807 5.625807\n5.625807 0.000000 5.625807\n5.625807 5.625807 0.000000\nNa Tl Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.754686 0.245314 0.245314 Br\n0.245314 0.245314 0.754686 Br\n0.245314 0.754686 0.754686 Br\n0.245314 0.754686 0.245314 Br\n0.754686 0.245314 0.754686 Br\n0.754686 0.754686 0.245314 Br\n",
"nsites": 10,
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"Tl",
"Br"
],
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"volume": 356.1102571369549,
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"formula_full": "Na3 Tl1 Br6",
"formula_reduced": "Na3TlBr6",
"formula_anonymous": "AB3C6",
"energy": -29.05571828,
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"updated_at": "2021-11-28T01:37:58.610000Z",
"spacegroup": 225
},
{
"id": "mp-17928",
"created_at": "2022-09-04T14:39:34.928016Z",
"structure_string": "Ba4 Er8 Te16\n1.0\n4.463160 0.000000 0.000000\n0.000000 13.770756 0.000000\n0.000000 0.000000 16.223469\nBa Er Te\n4 8 16\ndirect\n0.750000 0.261513 0.830155 Ba\n0.250000 0.738487 0.169845 Ba\n0.750000 0.761513 0.669845 Ba\n0.250000 0.238487 0.330155 Ba\n0.250000 0.080815 0.596449 Er\n0.750000 0.919185 0.403551 Er\n0.250000 0.580815 0.903551 Er\n0.750000 0.419185 0.096449 Er\n0.750000 0.941510 0.890169 Er\n0.250000 0.058490 0.109831 Er\n0.750000 0.441510 0.609831 Er\n0.250000 0.558490 0.390169 Er\n0.250000 0.472220 0.215780 Te\n0.750000 0.527780 0.784220 Te\n0.250000 0.972220 0.284220 Te\n0.750000 0.027780 0.715780 Te\n0.250000 0.373768 0.971789 Te\n0.750000 0.626232 0.028211 Te\n0.250000 0.873768 0.528211 Te\n0.750000 0.126232 0.471789 Te\n0.250000 0.295570 0.658747 Te\n0.750000 0.704430 0.341253 Te\n0.250000 0.795570 0.841253 Te\n0.750000 0.204430 0.158747 Te\n0.750000 0.410222 0.424340 Te\n0.250000 0.589778 0.575660 Te\n0.750000 0.910222 0.075660 Te\n0.250000 0.089778 0.924340 Te\n",
"nsites": 28,
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"elements": [
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"Er",
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],
"chemical_system": "Ba-Er-Te",
"density": 6.54312101890983,
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"volume": 997.1120453121449,
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"formula_full": "Ba4 Er8 Te16",
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"energy": -144.00982155,
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"spacegroup": 62
},
{
"id": "mp-1005850",
"created_at": "2022-09-04T14:43:41.072439Z",
"structure_string": "Yb3 U1\n1.0\n0.000000 4.145166 4.145166\n4.145166 0.000000 4.145166\n4.145166 4.145166 0.000000\nYb U\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 U\n",
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{
"id": "mp-29386",
"created_at": "2022-09-04T14:43:36.321433Z",
"structure_string": "K48 Sn16 Se56\n1.0\n12.574014 0.000000 0.000000\n0.000000 17.359772 0.000000\n0.000000 4.418487 19.577612\nK Sn Se\n48 16 56\ndirect\n0.049775 0.350283 0.314729 K\n0.549775 0.649717 0.185271 K\n0.950225 0.649717 0.685271 K\n0.450225 0.350283 0.814729 K\n0.114823 0.876195 0.054068 K\n0.614823 0.123805 0.445932 K\n0.885177 0.123805 0.945932 K\n0.385177 0.876195 0.554068 K\n0.837518 0.255112 0.740846 K\n0.337518 0.744888 0.759154 K\n0.162482 0.744888 0.259154 K\n0.662482 0.255112 0.240846 K\n0.326456 0.193149 0.477040 K\n0.826456 0.806851 0.022960 K\n0.673544 0.806851 0.522960 K\n0.173544 0.193149 0.977040 K\n0.078542 0.375220 0.830358 K\n0.578542 0.624780 0.669642 K\n0.921458 0.624780 0.169642 K\n0.421458 0.375220 0.330358 K\n0.060348 0.360294 0.578577 K\n0.560348 0.639706 0.921423 K\n0.939652 0.639706 0.421423 K\n0.439652 0.360294 0.078577 K\n0.220265 0.009903 0.870509 K\n0.720265 0.990097 0.629491 K\n0.779735 0.990097 0.129491 K\n0.279735 0.009903 0.370509 K\n0.049956 0.780631 0.848007 K\n0.549956 0.219369 0.651993 K\n0.950044 0.219369 0.151993 K\n0.450044 0.780631 0.348007 K\n0.769011 0.454369 0.304673 K\n0.269011 0.545631 0.195327 K\n0.230989 0.545631 0.695327 K\n0.730989 0.454369 0.804673 K\n0.997220 0.030237 0.733249 K\n0.497220 0.969763 0.766751 K\n0.002780 0.969763 0.266751 K\n0.502780 0.030237 0.233249 K\n0.972169 0.136303 0.467414 K\n0.472169 0.863697 0.032586 K\n0.027831 0.863697 0.532586 K\n0.527831 0.136303 0.967414 K\n0.391037 0.433639 0.553280 K\n0.891037 0.566361 0.946720 K\n0.608963 0.566361 0.446720 K\n0.108963 0.433639 0.053280 K\n0.235649 0.214823 0.743417 Sn\n0.735649 0.785177 0.756583 Sn\n0.764351 0.785177 0.256583 Sn\n0.264351 0.214823 0.243417 Sn\n0.272998 0.035948 0.627554 Sn\n0.772998 0.964052 0.872446 Sn\n0.727002 0.964052 0.372446 Sn\n0.227002 0.035948 0.127554 Sn\n0.215669 0.517242 0.393334 Sn\n0.715669 0.482758 0.106666 Sn\n0.784331 0.482758 0.606666 Sn\n0.284331 0.517242 0.893334 Sn\n0.257313 0.698103 0.508930 Sn\n0.757313 0.301897 0.991070 Sn\n0.742687 0.301897 0.491070 Sn\n0.242687 0.698103 0.008930 Sn\n0.182208 0.017948 0.518763 Se\n0.682208 0.982052 0.981237 Se\n0.817792 0.982052 0.481237 Se\n0.317792 0.017948 0.018763 Se\n0.175703 0.168651 0.632192 Se\n0.675703 0.831349 0.867808 Se\n0.824297 0.831349 0.367808 Se\n0.324297 0.168651 0.132192 Se\n0.217252 0.368566 0.441454 Se\n0.717252 0.631434 0.058546 Se\n0.782748 0.631434 0.558546 Se\n0.282748 0.368566 0.941454 Se\n0.168120 0.560074 0.508898 Se\n0.668120 0.439926 0.991102 Se\n0.831880 0.439926 0.491102 Se\n0.331880 0.560074 0.008898 Se\n0.240162 0.931953 0.734724 Se\n0.740162 0.068047 0.765276 Se\n0.759838 0.068047 0.265276 Se\n0.259838 0.931953 0.234724 Se\n0.073321 0.181767 0.820900 Se\n0.573321 0.818233 0.679100 Se\n0.926679 0.818233 0.179100 Se\n0.426679 0.181767 0.320900 Se\n0.404714 0.153113 0.799027 Se\n0.904714 0.846887 0.700973 Se\n0.595286 0.846887 0.200973 Se\n0.095286 0.153113 0.299027 Se\n0.065451 0.555135 0.307978 Se\n0.565451 0.444865 0.192022 Se\n0.934549 0.444865 0.692022 Se\n0.434549 0.555135 0.807978 Se\n0.468497 0.060443 0.596818 Se\n0.968497 0.939557 0.903182 Se\n0.531503 0.939557 0.403182 Se\n0.031503 0.060443 0.096818 Se\n0.258960 0.362349 0.697424 Se\n0.758960 0.637651 0.802576 Se\n0.741040 0.637651 0.302576 Se\n0.241040 0.362349 0.197424 Se\n0.391025 0.571896 0.340254 Se\n0.891025 0.428104 0.159746 Se\n0.608975 0.428104 0.659746 Se\n0.108975 0.571896 0.840254 Se\n0.810790 0.270848 0.380022 Se\n0.310790 0.729152 0.119978 Se\n0.189210 0.729152 0.619978 Se\n0.689210 0.270848 0.880022 Se\n0.542016 0.318125 0.482390 Se\n0.042016 0.681875 0.017610 Se\n0.457984 0.681875 0.517610 Se\n0.957984 0.318125 0.982390 Se\n0.805520 0.197092 0.592228 Se\n0.305520 0.802908 0.907772 Se\n0.194480 0.802908 0.407772 Se\n0.694480 0.197092 0.092228 Se\n",
"nsites": 120,
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"volume": 4273.440619052339,
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"formula_full": "K48 Sn16 Se56",
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},
{
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"created_at": "2022-09-04T14:46:26.446240Z",
"structure_string": "Cs1 Rb2 Ga1 Cl6\n1.0\n0.000000 5.626101 5.626101\n5.626101 0.000000 5.626101\n5.626101 5.626101 0.000000\nCs Rb Ga Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.787036 0.212964 0.212964 Cl\n0.212964 0.212964 0.787036 Cl\n0.212964 0.787036 0.787036 Cl\n0.212964 0.787036 0.212964 Cl\n0.787036 0.212964 0.787036 Cl\n0.787036 0.787036 0.212964 Cl\n",
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