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{
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{
"id": "mp-865572",
"created_at": "2022-09-04T14:41:26.797584Z",
"structure_string": "Ce2 Au6\n1.0\n3.240671 -5.613006 0.000000\n3.240671 5.613006 0.000000\n0.000000 0.000000 4.807258\nCe Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.156988 0.313976 0.250000 Au\n0.686024 0.843012 0.250000 Au\n0.156988 0.843012 0.250000 Au\n0.843012 0.686024 0.750000 Au\n0.313976 0.156988 0.750000 Au\n0.843012 0.156988 0.750000 Au\n",
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{
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"created_at": "2022-09-04T14:41:32.329028Z",
"structure_string": "La8 Te16\n1.0\n9.148525 0.000000 -0.002220\n0.000000 9.147957 0.000000\n0.004215 0.000000 9.264584\nLa Te\n8 16\ndirect\n0.009027 0.503696 0.273654 La\n0.752174 0.250351 0.727187 La\n0.752007 0.750401 0.726171 La\n0.252174 0.749649 0.727187 La\n0.995337 0.003689 0.273230 La\n0.495337 0.996311 0.273230 La\n0.252007 0.249599 0.726171 La\n0.509027 0.496304 0.273654 La\n0.266398 0.498792 0.000300 Te\n0.002749 0.259780 0.999888 Te\n0.504006 0.499010 0.633787 Te\n0.252150 0.249878 0.366463 Te\n0.500352 0.998985 0.633702 Te\n0.502749 0.740220 0.999888 Te\n0.252152 0.749925 0.366822 Te\n0.752152 0.250075 0.366822 Te\n0.000867 0.759003 0.999703 Te\n0.500867 0.240997 0.999703 Te\n0.752150 0.750122 0.366463 Te\n0.766398 0.501208 0.000300 Te\n0.737081 0.000540 0.999991 Te\n0.237081 0.999460 0.999991 Te\n0.000352 0.001015 0.633702 Te\n0.004006 0.500990 0.633787 Te\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Te"
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"density": 6.752279052695284,
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"formula_full": "La8 Te16",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:21.898000Z",
"spacegroup": 100
},
{
"id": "mp-1183949",
"created_at": "2022-09-04T14:41:28.025343Z",
"structure_string": "Cs1 La3\n1.0\n-2.741544 2.741544 5.503454\n2.741544 -2.741544 5.503454\n2.741544 2.741544 -5.503454\nCs La\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n",
"nsites": 4,
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"elements": [
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"La"
],
"chemical_system": "Cs-La",
"density": 5.5160389412291995,
"density_atomic": 0.02417543060486704,
"volume": 165.4572390199624,
"volume_molar": 24.91016957847945,
"formula_full": "Cs1 La3",
"formula_reduced": "CsLa3",
"formula_anonymous": "AB3",
"energy": -13.62179347,
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"updated_at": "2021-11-28T01:35:23.446000Z",
"spacegroup": 139
},
{
"id": "mp-1225210",
"created_at": "2022-09-04T14:41:32.326457Z",
"structure_string": "Fe3 Si1\n1.0\n2.835638 0.000000 0.000000\n0.000000 2.835638 0.000000\n0.000000 0.000000 5.507041\nFe Si\n3 1\ndirect\n0.500000 0.500000 0.757765 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.242235 Fe\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"Si"
],
"chemical_system": "Fe-Si",
"density": 7.335734032422948,
"density_atomic": 0.09033168392155211,
"volume": 44.28125134336885,
"volume_molar": 6.666698215467658,
"formula_full": "Fe3 Si1",
"formula_reduced": "Fe3Si",
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"energy": -31.66122675,
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"updated_at": "2021-11-28T01:35:24.313000Z",
"spacegroup": 123
},
{
"id": "mp-570960",
"created_at": "2022-09-04T14:41:28.114059Z",
"structure_string": "Hf4 Os8\n1.0\n2.607903 -4.517021 0.000000\n2.607903 4.517021 0.000000\n0.000000 0.000000 8.560314\nHf Os\n4 8\ndirect\n0.333333 0.666667 0.433751 Hf\n0.666667 0.333333 0.566249 Hf\n0.666667 0.333333 0.933751 Hf\n0.333333 0.666667 0.066249 Hf\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.827126 0.172874 0.250000 Os\n0.827126 0.654252 0.250000 Os\n0.345748 0.172874 0.250000 Os\n0.172874 0.827126 0.750000 Os\n0.172874 0.345748 0.750000 Os\n0.654252 0.827126 0.750000 Os\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Os"
],
"chemical_system": "Hf-Os",
"density": 18.408517502191824,
"density_atomic": 0.05950014327905885,
"volume": 201.68018661264998,
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"formula_full": "Hf4 Os8",
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"energy": -134.54029958,
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"updated_at": "2021-11-28T01:35:26.379000Z",
"spacegroup": 194
},
{
"id": "mp-1039208",
"created_at": "2022-09-04T14:41:32.279812Z",
"structure_string": "Ca4 Zn2\n1.0\n7.458488 0.000000 0.000000\n0.000000 7.458488 0.000000\n0.000000 0.000000 3.948378\nCa Zn\n4 2\ndirect\n0.282156 0.282156 0.000000 Ca\n0.717844 0.717844 0.000000 Ca\n0.217844 0.782156 0.500000 Ca\n0.782156 0.217844 0.500000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 6,
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"elements": [
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"Zn"
],
"chemical_system": "Ca-Zn",
"density": 2.200978214057103,
"density_atomic": 0.027316870029181036,
"volume": 219.64449051412356,
"volume_molar": 22.045500650575608,
"formula_full": "Ca4 Zn2",
"formula_reduced": "Ca2Zn",
"formula_anonymous": "AB2",
"energy": -10.63778266,
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"updated_at": "2021-11-28T01:35:22.150000Z",
"spacegroup": 136
},
{
"id": "mp-1207489",
"created_at": "2022-09-04T14:41:36.146910Z",
"structure_string": "Zr8 Ni2\n1.0\n-4.904774 -4.904774 0.000000\n-4.904774 0.000000 -4.904774\n0.000000 -4.904774 -4.904774\nZr Ni\n8 2\ndirect\n0.610076 0.610076 0.610076 Zr\n0.169771 0.610076 0.610076 Zr\n0.610076 0.169771 0.610076 Zr\n0.580229 0.139924 0.139924 Zr\n0.139924 0.139924 0.139924 Zr\n0.610076 0.610076 0.169771 Zr\n0.139924 0.580229 0.139924 Zr\n0.139924 0.139924 0.580229 Zr\n0.000000 0.000000 0.000000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 5.961247843081591,
"density_atomic": 0.04237532104048145,
"volume": 235.98641271524357,
"volume_molar": 14.211433948186507,
"formula_full": "Zr8 Ni2",
"formula_reduced": "Zr4Ni",
"formula_anonymous": "AB4",
"energy": -75.44189697,
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"updated_at": "2021-11-28T01:35:29.020000Z",
"spacegroup": 227
},
{
"id": "mp-1197394",
"created_at": "2022-09-04T14:41:32.238237Z",
"structure_string": "Tb22 Cd90\n1.0\n0.000000 10.908442 10.908442\n10.908442 0.000000 10.908442\n10.908442 10.908442 0.000000\nTb Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Tb\n0.013637 0.333461 0.639266 Tb\n0.013637 0.013637 0.639266 Tb\n0.333461 0.013637 0.639266 Tb\n0.013637 0.639266 0.333461 Tb\n0.333461 0.639266 0.013637 Tb\n0.013637 0.639266 0.013637 Tb\n0.639266 0.013637 0.013637 Tb\n0.639266 0.333461 0.013637 Tb\n0.639266 0.013637 0.333461 Tb\n0.333461 0.013637 0.013637 Tb\n0.013637 0.013637 0.333461 Tb\n0.013637 0.333461 0.013637 Tb\n0.250000 0.250000 0.250000 Tb\n0.406384 0.406384 0.780848 Tb\n0.406384 0.780848 0.406384 Tb\n0.780848 0.406384 0.406384 Tb\n0.406384 0.406384 0.406384 Tb\n0.662195 0.662195 0.013415 Tb\n0.662195 0.013415 0.662195 Tb\n0.013415 0.662195 0.662195 Tb\n0.662195 0.662195 0.662195 Tb\n0.083347 0.083347 0.749960 Cd\n0.083347 0.749960 0.083347 Cd\n0.749960 0.083347 0.083347 Cd\n0.083347 0.083347 0.083347 Cd\n0.913316 0.913316 0.260053 Cd\n0.913316 0.260053 0.913316 Cd\n0.260053 0.913316 0.913316 Cd\n0.913316 0.913316 0.913316 Cd\n0.156338 0.156338 0.843662 Cd\n0.843662 0.156338 0.843662 Cd\n0.156338 0.843662 0.843662 Cd\n0.843662 0.843662 0.156338 Cd\n0.156338 0.843662 0.156338 Cd\n0.843662 0.156338 0.156338 Cd\n0.390740 0.200774 0.017746 Cd\n0.390740 0.390740 0.017746 Cd\n0.200774 0.390740 0.017746 Cd\n0.390740 0.017746 0.200774 Cd\n0.200774 0.017746 0.390740 Cd\n0.390740 0.017746 0.390740 Cd\n0.017746 0.390740 0.390740 Cd\n0.017746 0.200774 0.390740 Cd\n0.017746 0.390740 0.200774 Cd\n0.200774 0.390740 0.390740 Cd\n0.390740 0.390740 0.200774 Cd\n0.390740 0.200774 0.390740 Cd\n0.163340 0.163340 0.509981 Cd\n0.163340 0.509981 0.163340 Cd\n0.509981 0.163340 0.163340 Cd\n0.163340 0.163340 0.163340 Cd\n0.263223 0.611602 0.861953 Cd\n0.263223 0.263223 0.861953 Cd\n0.611602 0.263223 0.861953 Cd\n0.263223 0.861953 0.611602 Cd\n0.611602 0.861953 0.263223 Cd\n0.263223 0.861953 0.263223 Cd\n0.861953 0.263223 0.263223 Cd\n0.861953 0.611602 0.263223 Cd\n0.861953 0.263223 0.611602 Cd\n0.611602 0.263223 0.263223 Cd\n0.263223 0.263223 0.611602 Cd\n0.263223 0.611602 0.263223 Cd\n0.500000 0.500000 0.500000 Cd\n0.640593 0.450075 0.268739 Cd\n0.640593 0.640593 0.268739 Cd\n0.450075 0.640593 0.268739 Cd\n0.640593 0.268739 0.450075 Cd\n0.450075 0.268739 0.640593 Cd\n0.640593 0.268739 0.640593 Cd\n0.268739 0.640593 0.640593 Cd\n0.268739 0.450075 0.640593 Cd\n0.268739 0.640593 0.450075 Cd\n0.450075 0.640593 0.640593 Cd\n0.640593 0.640593 0.450075 Cd\n0.640593 0.450075 0.640593 Cd\n0.512491 0.833611 0.141406 Cd\n0.512491 0.512491 0.141406 Cd\n0.833611 0.512491 0.141406 Cd\n0.512491 0.141406 0.833611 Cd\n0.833611 0.141406 0.512491 Cd\n0.512491 0.141406 0.512491 Cd\n0.141406 0.512491 0.512491 Cd\n0.141406 0.833611 0.512491 Cd\n0.141406 0.512491 0.833611 Cd\n0.833611 0.512491 0.512491 Cd\n0.512491 0.512491 0.833611 Cd\n0.512491 0.833611 0.512491 Cd\n0.750000 0.750000 0.750000 Cd\n0.830051 0.830051 0.509847 Cd\n0.830051 0.509847 0.830051 Cd\n0.509847 0.830051 0.830051 Cd\n0.830051 0.830051 0.830051 Cd\n0.911590 0.911590 0.588410 Cd\n0.588410 0.911590 0.588410 Cd\n0.911590 0.588410 0.588410 Cd\n0.588410 0.588410 0.911590 Cd\n0.911590 0.588410 0.911590 Cd\n0.588410 0.911590 0.911590 Cd\n0.763960 0.067636 0.404444 Cd\n0.763960 0.763960 0.404444 Cd\n0.067636 0.763960 0.404444 Cd\n0.763960 0.404444 0.067636 Cd\n0.067636 0.404444 0.763960 Cd\n0.763960 0.404444 0.763960 Cd\n0.404444 0.763960 0.763960 Cd\n0.404444 0.067636 0.763960 Cd\n0.404444 0.763960 0.067636 Cd\n0.067636 0.763960 0.763960 Cd\n0.763960 0.763960 0.067636 Cd\n0.763960 0.067636 0.763960 Cd\n",
"nsites": 112,
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"elements": [
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],
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"density": 8.707547621920577,
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"volume": 2596.0806262088845,
"volume_molar": 13.958895495838258,
"formula_full": "Tb22 Cd90",
"formula_reduced": "Tb11Cd45",
"formula_anonymous": "A11B45",
"energy": -211.84647213,
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"updated_at": "2021-11-28T01:35:22.122000Z",
"spacegroup": 216
},
{
"id": "mp-556662",
"created_at": "2022-09-04T14:41:32.009850Z",
"structure_string": "Si4 O8\n1.0\n3.857449 3.451061 0.000000\n-3.857449 3.451061 0.000000\n0.000000 1.479174 6.644666\nSi O\n4 8\ndirect\n0.817199 0.555756 0.569294 Si\n0.444244 0.182801 0.430706 Si\n0.005064 0.010283 0.762838 Si\n0.989717 0.994936 0.237162 Si\n0.795559 0.766780 0.726578 O\n0.535222 0.464778 0.500000 O\n0.295849 0.988838 0.638514 O\n0.704270 0.078622 0.320603 O\n0.233220 0.204441 0.273422 O\n0.015187 0.984813 0.000000 O\n0.921378 0.295730 0.679397 O\n0.011162 0.704151 0.361486 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.2558702384173963,
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"volume": 176.91146545611514,
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"formula_full": "Si4 O8",
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{
"id": "mp-410",
"created_at": "2022-09-04T14:41:26.791080Z",
"structure_string": "Yb2 Pt4\n1.0\n0.000000 3.829995 3.829995\n3.829995 0.000000 3.829995\n3.829995 3.829995 0.000000\nYb Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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{
"id": "mp-27189",
"created_at": "2022-09-04T14:41:26.767860Z",
"structure_string": "Si12 Cl32\n1.0\n0.000000 9.144231 9.144231\n9.144231 0.000000 9.144231\n9.144231 9.144231 0.000000\nSi Cl\n12 32\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.175350 0.175350 0.175350 Si\n0.973950 0.675350 0.675350 Si\n0.675350 0.973950 0.675350 Si\n0.675350 0.675350 0.973950 Si\n0.175350 0.473950 0.175350 Si\n0.175350 0.175350 0.473950 Si\n0.473950 0.175350 0.175350 Si\n0.675350 0.675350 0.675350 Si\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.935795 0.935795 0.935795 Cl\n0.692615 0.435795 0.435795 Cl\n0.435795 0.692615 0.435795 Cl\n0.435795 0.435795 0.692615 Cl\n0.935795 0.192615 0.935795 Cl\n0.935795 0.935795 0.192615 Cl\n0.192615 0.935795 0.935795 Cl\n0.435795 0.435795 0.435795 Cl\n0.284180 0.991516 0.183158 Cl\n0.041146 0.683158 0.784180 Cl\n0.683158 0.041146 0.491516 Cl\n0.491516 0.683158 0.041146 Cl\n0.041146 0.784180 0.491516 Cl\n0.683158 0.784180 0.041146 Cl\n0.491516 0.041146 0.784180 Cl\n0.183158 0.284180 0.991516 Cl\n0.991516 0.183158 0.284180 Cl\n0.284180 0.541146 0.991516 Cl\n0.284180 0.183158 0.541146 Cl\n0.991516 0.541146 0.183158 Cl\n0.541146 0.284180 0.183158 Cl\n0.541146 0.991516 0.284180 Cl\n0.183158 0.991516 0.541146 Cl\n0.991516 0.284180 0.541146 Cl\n0.183158 0.541146 0.284180 Cl\n0.541146 0.183158 0.991516 Cl\n0.784180 0.041146 0.683158 Cl\n0.784180 0.491516 0.041146 Cl\n0.041146 0.491516 0.683158 Cl\n0.784180 0.683158 0.491516 Cl\n0.491516 0.784180 0.683158 Cl\n0.683158 0.491516 0.784180 Cl\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Si",
"Cl"
],
"chemical_system": "Cl-Si",
"density": 1.597880494897578,
"density_atomic": 0.028772732959161385,
"volume": 1529.2256061477183,
"volume_molar": 20.93002694094973,
"formula_full": "Si12 Cl32",
"formula_reduced": "Si3Cl8",
"formula_anonymous": "A3B8",
"energy": -193.22115874,
"energy_per_atom": -4.391389971363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.57315874,
"band_gap": 4.7516,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0524176,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.316000Z",
"spacegroup": 219
},
{
"id": "mp-1152",
"created_at": "2022-09-04T14:41:25.950364Z",
"structure_string": "Ti1 Rh3\n1.0\n3.861660 0.000000 0.000000\n0.000000 3.861660 0.000000\n0.000000 0.000000 3.861660\nTi Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Rh"
],
"chemical_system": "Rh-Ti",
"density": 10.282251916495605,
"density_atomic": 0.06946049763078206,
"volume": 57.5866879224223,
"volume_molar": 8.669878514275476,
"formula_full": "Ti1 Rh3",
"formula_reduced": "TiRh3",
"formula_anonymous": "AB3",
"energy": -32.46024551,
"energy_per_atom": -8.1150613775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.46024551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.279000Z",
"spacegroup": 221
}
]
}