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{
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"results": [
{
"id": "mp-1183073",
"created_at": "2022-09-04T14:43:23.614358Z",
"structure_string": "Ac2 Tl1 In1\n1.0\n0.000000 4.136998 4.136998\n4.136998 0.000000 4.136998\n4.136998 4.136998 0.000000\nAc Tl In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
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"spacegroup": 225
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{
"id": "mp-1221591",
"created_at": "2022-09-04T14:40:15.511816Z",
"structure_string": "Mn1 Hg2 Te3\n1.0\n2.332589 -4.040163 0.000000\n2.332589 4.040163 0.000000\n0.000000 0.000000 11.271573\nMn Hg Te\n1 2 3\ndirect\n0.333333 0.666667 0.663516 Mn\n0.000000 0.000000 0.996865 Hg\n0.666667 0.333333 0.338364 Hg\n0.000000 0.000000 0.250347 Te\n0.666667 0.333333 0.595538 Te\n0.333333 0.666667 0.905370 Te\n",
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"updated_at": "2021-11-28T01:34:56.216000Z",
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},
{
"id": "mp-680466",
"created_at": "2022-09-04T14:47:33.178287Z",
"structure_string": "In2 Bi74 Br96\n1.0\n11.459428 -19.848311 0.000000\n11.459428 19.848311 0.000000\n0.000000 0.000000 13.387910\nIn Bi Br\n2 74 96\ndirect\n0.666667 0.333333 0.988405 In\n0.333333 0.666667 0.488405 In\n0.692741 0.193039 0.768284 Bi\n0.259520 0.242611 0.715209 Bi\n0.762119 0.563304 0.585553 Bi\n0.716650 0.886024 0.198276 Bi\n0.478020 0.193611 0.194979 Bi\n0.198815 0.762119 0.085553 Bi\n0.499702 0.692741 0.268284 Bi\n0.715591 0.521980 0.194979 Bi\n0.882208 0.670697 0.896111 Bi\n0.113976 0.830627 0.198276 Bi\n0.734578 0.582969 0.817067 Bi\n0.983092 0.740480 0.715209 Bi\n0.446352 0.407513 0.164852 Bi\n0.592487 0.038839 0.164852 Bi\n0.169373 0.283350 0.198276 Bi\n0.242611 0.983092 0.215209 Bi\n0.397439 0.359125 0.798994 Bi\n0.961686 0.602561 0.798994 Bi\n0.801185 0.237881 0.585553 Bi\n0.956662 0.872171 0.055893 Bi\n0.417031 0.151609 0.817067 Bi\n0.359125 0.961686 0.298994 Bi\n0.127829 0.084491 0.055893 Bi\n0.563304 0.801185 0.085553 Bi\n0.307259 0.806961 0.268284 Bi\n0.265422 0.417031 0.317067 Bi\n0.582969 0.848391 0.317067 Bi\n0.806961 0.499702 0.768284 Bi\n0.786242 0.098119 0.514063 Bi\n0.961161 0.553648 0.164852 Bi\n0.193611 0.715591 0.694979 Bi\n0.407513 0.961161 0.664852 Bi\n0.848391 0.265422 0.817067 Bi\n0.237881 0.436696 0.085553 Bi\n0.886024 0.169373 0.698276 Bi\n0.757389 0.016908 0.715209 Bi\n0.640875 0.038314 0.798994 Bi\n0.830627 0.716650 0.698276 Bi\n0.038839 0.446352 0.664852 Bi\n0.284409 0.478020 0.694979 Bi\n0.654090 0.096104 0.581561 Bi\n0.084491 0.956662 0.555893 Bi\n0.311878 0.213758 0.514063 Bi\n0.602561 0.640875 0.298994 Bi\n0.872171 0.915509 0.555893 Bi\n0.740480 0.757389 0.215209 Bi\n0.670697 0.788490 0.396111 Bi\n0.553648 0.592487 0.664852 Bi\n0.666667 0.333333 0.438441 Bi\n0.333333 0.666667 0.938441 Bi\n0.688122 0.786242 0.014063 Bi\n0.436696 0.198815 0.585553 Bi\n0.903896 0.557986 0.581561 Bi\n0.329303 0.211510 0.896111 Bi\n0.806389 0.284409 0.194979 Bi\n0.345910 0.903896 0.081561 Bi\n0.211510 0.882208 0.396111 Bi\n0.151609 0.734578 0.317067 Bi\n0.442014 0.345910 0.581561 Bi\n0.521980 0.806389 0.694979 Bi\n0.016908 0.259520 0.215209 Bi\n0.117792 0.329303 0.396111 Bi\n0.193039 0.500298 0.268284 Bi\n0.915509 0.043338 0.055893 Bi\n0.557986 0.654090 0.081561 Bi\n0.098119 0.311878 0.014063 Bi\n0.500298 0.307259 0.768284 Bi\n0.043338 0.127829 0.555893 Bi\n0.213758 0.901881 0.014063 Bi\n0.096104 0.442014 0.081561 Bi\n0.901881 0.688122 0.514063 Bi\n0.038314 0.397439 0.298994 Bi\n0.283350 0.113976 0.698276 Bi\n0.788490 0.117792 0.896111 Bi\n0.921111 0.765296 0.176937 Br\n0.159674 0.199041 0.942229 Br\n0.427352 0.511620 0.238183 Br\n0.710756 0.613934 0.060682 Br\n0.766696 0.630785 0.321640 Br\n0.476871 0.707641 0.863302 Br\n0.589163 0.221873 0.559757 Br\n0.488590 0.511160 0.504824 Br\n0.488840 0.977430 0.504824 Br\n0.765296 0.844185 0.676937 Br\n0.478180 0.892816 0.778427 Br\n0.973955 0.327797 0.552442 Br\n0.203926 0.043997 0.935395 Br\n0.022570 0.511410 0.504824 Br\n0.977430 0.488590 0.004824 Br\n0.043997 0.840071 0.435395 Br\n0.333333 0.666667 0.689174 Br\n0.199041 0.039368 0.442229 Br\n0.796074 0.956003 0.435395 Br\n0.369215 0.135910 0.321640 Br\n0.000000 0.000000 0.428816 Br\n0.159929 0.203926 0.435395 Br\n0.666667 0.333333 0.189174 Br\n0.613934 0.903178 0.560682 Br\n0.026045 0.672203 0.052442 Br\n0.800959 0.960632 0.942229 Br\n0.233304 0.369215 0.821640 Br\n0.329017 0.972956 0.835900 Br\n0.709438 0.164814 0.076942 Br\n0.155815 0.921111 0.676937 Br\n0.956003 0.159929 0.935395 Br\n0.076901 0.959385 0.184340 Br\n0.778127 0.367290 0.559757 Br\n0.672203 0.646158 0.552442 Br\n0.923099 0.040615 0.684340 Br\n0.835186 0.544625 0.076942 Br\n0.892816 0.414636 0.278427 Br\n0.972956 0.643939 0.335900 Br\n0.117516 0.076901 0.684340 Br\n0.367290 0.589163 0.059757 Br\n0.386066 0.096822 0.060682 Br\n0.960632 0.159674 0.442229 Br\n0.646158 0.973955 0.052442 Br\n0.084267 0.572648 0.238183 Br\n0.632710 0.410837 0.559757 Br\n0.915733 0.427352 0.738183 Br\n0.840071 0.796074 0.935395 Br\n0.434897 0.789552 0.488802 Br\n0.643939 0.670983 0.835900 Br\n0.840326 0.800959 0.442229 Br\n0.078889 0.234704 0.676937 Br\n0.039368 0.840326 0.942229 Br\n0.000000 0.000000 0.928816 Br\n0.523129 0.292359 0.363302 Br\n0.135910 0.766696 0.821640 Br\n0.670983 0.027044 0.335900 Br\n0.769231 0.476871 0.363302 Br\n0.327797 0.353842 0.052442 Br\n0.565103 0.210448 0.988802 Br\n0.455375 0.290562 0.076942 Br\n0.210448 0.645345 0.488802 Br\n0.164814 0.455375 0.576942 Br\n0.864090 0.233304 0.321640 Br\n0.290562 0.835186 0.576942 Br\n0.572648 0.488380 0.738183 Br\n0.511620 0.084267 0.738183 Br\n0.096822 0.710756 0.560682 Br\n0.511410 0.488840 0.004824 Br\n0.410837 0.778127 0.059757 Br\n0.356061 0.329017 0.335900 Br\n0.234704 0.155815 0.176937 Br\n0.544625 0.709438 0.576942 Br\n0.903178 0.289244 0.060682 Br\n0.666667 0.333333 0.787943 Br\n0.292359 0.769231 0.863302 Br\n0.354655 0.565103 0.488802 Br\n0.289244 0.386066 0.560682 Br\n0.707641 0.230769 0.363302 Br\n0.414636 0.521820 0.778427 Br\n0.488380 0.915733 0.238183 Br\n0.221873 0.632710 0.059757 Br\n0.585364 0.478180 0.278427 Br\n0.645345 0.434897 0.988802 Br\n0.333333 0.666667 0.287943 Br\n0.027044 0.356061 0.835900 Br\n0.511160 0.022570 0.004824 Br\n0.521820 0.107184 0.278427 Br\n0.844185 0.078889 0.176937 Br\n0.630785 0.864090 0.821640 Br\n0.107184 0.585364 0.778427 Br\n0.230769 0.523129 0.863302 Br\n0.789552 0.354655 0.988802 Br\n0.959385 0.882484 0.684340 Br\n0.882484 0.923099 0.184340 Br\n0.040615 0.117516 0.184340 Br\n0.353842 0.026045 0.552442 Br\n",
"nsites": 172,
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"elements": [
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"Bi",
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],
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"density": 6.370669005680242,
"density_atomic": 0.028242242036314973,
"volume": 6090.168046107519,
"volume_molar": 21.32316815448468,
"formula_full": "In2 Bi74 Br96",
"formula_reduced": "InBi37Br48",
"formula_anonymous": "AB37C48",
"energy": -592.1698953,
"energy_per_atom": -3.4428482284883724,
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"updated_at": "2021-11-28T01:38:11.209000Z",
"spacegroup": 173
},
{
"id": "mp-607298",
"created_at": "2022-09-04T14:40:17.306325Z",
"structure_string": "Cs2 Pd1 I2 Cl4\n1.0\n-4.196861 4.196861 4.523081\n4.196861 -4.196861 4.523081\n4.196861 4.196861 -4.523081\nCs Pd I Cl\n2 1 2 4\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.000000 0.000000 0.000000 Pd\n0.657760 0.657760 0.000000 I\n0.342240 0.342240 0.000000 I\n0.196688 0.803312 0.000000 Cl\n0.196688 0.196688 0.393376 Cl\n0.803312 0.196688 0.000000 Cl\n0.803312 0.803312 0.606624 Cl\n",
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"density": 4.001133122572818,
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"volume": 318.67172246717365,
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"formula_full": "Cs2 Pd1 I2 Cl4",
"formula_reduced": "Cs2Pd(ICl2)2",
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"updated_at": "2021-11-28T01:34:49.076000Z",
"spacegroup": 139
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{
"id": "mp-972908",
"created_at": "2022-09-04T14:43:36.322736Z",
"structure_string": "La3 Dy1\n1.0\n-2.603753 2.603753 5.222898\n2.603753 -2.603753 5.222898\n2.603753 2.603753 -5.222898\nLa Dy\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Dy\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Dy-La",
"density": 6.790767360339183,
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"volume": 141.63516813109655,
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"formula_full": "La3 Dy1",
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"spacegroup": 139
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{
"id": "mp-1186281",
"created_at": "2022-09-04T14:46:56.055421Z",
"structure_string": "Nd6 Sm2\n1.0\n3.675752 -6.366589 0.000000\n3.675752 6.366589 0.000000\n0.000000 0.000000 6.052470\nNd Sm\n6 2\ndirect\n0.166780 0.333559 0.250000 Nd\n0.666441 0.833220 0.250000 Nd\n0.166780 0.833220 0.250000 Nd\n0.833220 0.666441 0.750000 Nd\n0.333559 0.166780 0.750000 Nd\n0.833220 0.166780 0.750000 Nd\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
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"density": 6.835905482856106,
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"volume": 283.27983311524343,
"volume_molar": 21.324387868616316,
"formula_full": "Nd6 Sm2",
"formula_reduced": "Nd3Sm",
"formula_anonymous": "AB3",
"energy": -37.79438333,
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"spacegroup": 194
},
{
"id": "mp-1181100",
"created_at": "2022-09-04T14:39:17.685039Z",
"structure_string": "Ir2 S4 Cl6 O14\n1.0\n9.638063 0.000000 0.000000\n0.000000 9.672169 0.000000\n0.000000 1.049966 9.876631\nIr S Cl O\n2 4 6 14\ndirect\n0.750000 0.805152 0.907761 Ir\n0.250000 0.194848 0.092239 Ir\n0.750000 0.545230 0.640465 S\n0.250000 0.454770 0.359535 S\n0.750000 0.147389 0.758390 S\n0.250000 0.852611 0.241610 S\n0.750000 0.581087 0.993432 Cl\n0.250000 0.418913 0.006568 Cl\n0.518028 0.787417 0.859588 Cl\n0.018028 0.212583 0.140412 Cl\n0.481972 0.212583 0.140412 Cl\n0.981972 0.787417 0.859588 Cl\n0.750000 0.994967 0.768790 O\n0.250000 0.005033 0.231210 O\n0.750000 0.897699 0.053053 O\n0.250000 0.102301 0.946947 O\n0.750000 0.691781 0.597493 O\n0.250000 0.308219 0.402507 O\n0.620885 0.471550 0.660380 O\n0.120885 0.528450 0.339620 O\n0.379115 0.528450 0.339620 O\n0.879115 0.471550 0.660380 O\n0.669384 0.210117 0.883701 O\n0.169384 0.789883 0.116299 O\n0.330616 0.789883 0.116299 O\n0.830616 0.210117 0.883701 O\n",
"nsites": 26,
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"elements": [
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"S",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-O-S",
"density": 1.7122907325898478,
"density_atomic": 0.028239102026665984,
"volume": 920.7091633242582,
"volume_molar": 21.32553915600197,
"formula_full": "Ir2 S4 Cl6 O14",
"formula_reduced": "IrS2Cl3O7",
"formula_anonymous": "AB2C3D7",
"energy": -137.23403051,
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"updated_at": "2021-11-28T01:34:44.147000Z",
"spacegroup": 11
},
{
"id": "mp-23425",
"created_at": "2022-09-04T14:47:25.589805Z",
"structure_string": "Cs2 Pb1 Cl6\n1.0\n0.000000 5.421561 5.421561\n5.421561 0.000000 5.421561\n5.421561 5.421561 0.000000\nCs Pb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pb\n0.762723 0.762723 0.237277 Cl\n0.762723 0.237277 0.762723 Cl\n0.237277 0.762723 0.237277 Cl\n0.237277 0.237277 0.762723 Cl\n0.237277 0.762723 0.762723 Cl\n0.762723 0.237277 0.237277 Cl\n",
"nsites": 9,
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"elements": [
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"Cl"
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"chemical_system": "Cl-Cs-Pb",
"density": 3.57271613830353,
"density_atomic": 0.028238359841235662,
"volume": 318.7153946121743,
"volume_molar": 21.32609965259399,
"formula_full": "Cs2 Pb1 Cl6",
"formula_reduced": "Cs2PbCl6",
"formula_anonymous": "AB2C6",
"energy": -32.29847141,
"energy_per_atom": -3.588719045555555,
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"band_gap": 1.4541,
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"updated_at": "2021-11-28T01:38:06.934000Z",
"spacegroup": 225
},
{
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{
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{
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"structure_string": "Cs2 Nd1 Cu1 Br6\n1.0\n0.000000 5.615600 5.615600\n5.615600 0.000000 5.615600\n5.615600 5.615600 0.000000\nCs Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.757815 0.242185 0.242185 Br\n0.242185 0.242185 0.757815 Br\n0.242185 0.757815 0.757815 Br\n0.242185 0.757815 0.242185 Br\n0.757815 0.242185 0.757815 Br\n0.757815 0.757815 0.242185 Br\n",
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}