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{
"id": "mp-1100426",
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{
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"formula_full": "Mg1 Ti11 O20",
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"spacegroup": 8
},
{
"id": "mp-1179440",
"created_at": "2022-09-04T14:42:55.498383Z",
"structure_string": "Zn10 B6 Ir14\n1.0\n2.863658 0.000000 0.000000\n0.000000 10.955487 0.000000\n0.000000 0.000000 12.441905\nZn B Ir\n10 6 14\ndirect\n0.500000 0.750000 0.063019 Zn\n0.500000 0.250000 0.936981 Zn\n0.500000 0.450203 0.846165 Zn\n0.500000 0.549797 0.153835 Zn\n0.500000 0.950203 0.153835 Zn\n0.500000 0.049797 0.846165 Zn\n0.500000 0.381843 0.642849 Zn\n0.500000 0.618157 0.357151 Zn\n0.500000 0.881843 0.357151 Zn\n0.500000 0.118157 0.642849 Zn\n0.500000 0.750000 0.848725 B\n0.500000 0.250000 0.151275 B\n0.500000 0.875950 0.590991 B\n0.500000 0.124050 0.409009 B\n0.500000 0.375950 0.409009 B\n0.500000 0.624050 0.590991 B\n0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.000000 0.750000 0.230985 Ir\n0.000000 0.250000 0.769015 Ir\n0.000000 0.750000 0.514498 Ir\n0.000000 0.250000 0.485502 Ir\n0.000000 0.878809 0.934886 Ir\n0.000000 0.121191 0.065114 Ir\n0.000000 0.378809 0.065114 Ir\n0.000000 0.621191 0.934886 Ir\n0.000000 0.888856 0.717538 Ir\n0.000000 0.111144 0.282462 Ir\n0.000000 0.388856 0.282462 Ir\n0.000000 0.611144 0.717538 Ir\n",
"nsites": 30,
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"elements": [
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"chemical_system": "B-Ir-Zn",
"density": 14.506511730370555,
"density_atomic": 0.07685666509126333,
"volume": 390.33699893661196,
"volume_molar": 7.835547838107491,
"formula_full": "Zn10 B6 Ir14",
"formula_reduced": "Zn5B3Ir7",
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"energy": -180.2007928,
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"spacegroup": 51
},
{
"id": "mp-1207094",
"created_at": "2022-09-04T14:42:55.523990Z",
"structure_string": "Mg1 Cu1 Pb1\n1.0\n0.000000 3.200665 3.200665\n3.200665 0.000000 3.200665\n3.200665 3.200665 0.000000\nMg Cu Pb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cu-Mg-Pb",
"density": 7.4712889063226475,
"density_atomic": 0.04574784034087339,
"volume": 65.57686609130816,
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"formula_full": "Mg1 Cu1 Pb1",
"formula_reduced": "MgCuPb",
"formula_anonymous": "ABC",
"energy": -9.47085805,
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"updated_at": "2021-11-28T01:35:57.598000Z",
"spacegroup": 216
},
{
"id": "mp-1220509",
"created_at": "2022-09-04T14:42:55.525558Z",
"structure_string": "Nd4 Cu2 Te8\n1.0\n8.388435 0.000000 0.000000\n0.000000 6.526442 0.000000\n0.000000 0.017395 7.684419\nNd Cu Te\n4 2 8\ndirect\n0.054863 0.499834 0.226429 Nd\n0.941994 0.005448 0.763504 Nd\n0.441994 0.994552 0.236496 Nd\n0.554863 0.500166 0.773571 Nd\n0.202666 0.684189 0.587358 Cu\n0.702666 0.315811 0.412642 Cu\n0.412741 0.514502 0.382406 Te\n0.591346 0.019532 0.616075 Te\n0.091346 0.980468 0.383925 Te\n0.912741 0.485498 0.617594 Te\n0.249101 0.749147 0.917870 Te\n0.749101 0.250853 0.082130 Te\n0.749290 0.753123 0.073003 Te\n0.249290 0.246877 0.926997 Te\n",
"nsites": 14,
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"elements": [
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"Cu",
"Te"
],
"chemical_system": "Cu-Nd-Te",
"density": 6.808234167103373,
"density_atomic": 0.03327818042838799,
"volume": 420.6960783245614,
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"formula_full": "Nd4 Cu2 Te8",
"formula_reduced": "Nd2CuTe4",
"formula_anonymous": "AB2C4",
"energy": -70.42372689000001,
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"updated_at": "2021-11-28T01:35:56.520000Z",
"spacegroup": 4
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{
"id": "mp-1519740",
"created_at": "2022-09-04T14:42:55.832986Z",
"structure_string": "K1 La1 Y1 Bi1 O6\n1.0\n0.000000 -4.287274 -4.287274\n4.287274 0.000000 -4.287274\n4.287274 -4.287274 0.000000\nK La Y Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.755826 0.244174 0.244174 O\n0.244174 0.755826 0.755826 O\n0.755826 0.244174 0.755826 O\n0.244174 0.755826 0.244174 O\n0.755826 0.755826 0.244174 O\n0.244174 0.244174 0.755826 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Bi-K-La-O-Y",
"density": 6.025390038968838,
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"volume_molar": 9.491276350638355,
"formula_full": "K1 La1 Y1 Bi1 O6",
"formula_reduced": "KLaYBiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.78420282,
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{
"id": "mp-753443",
"created_at": "2022-09-04T14:42:54.848674Z",
"structure_string": "Na4 Be4 O8\n1.0\n6.983985 2.962720 0.000000\n-6.983985 2.962720 0.000000\n0.000000 2.221948 3.791163\nNa Be O\n4 4 8\ndirect\n0.569188 0.430812 0.250000 Na\n0.308731 0.691269 0.250000 Na\n0.691269 0.308731 0.750000 Na\n0.430812 0.569188 0.750000 Na\n0.014219 0.985781 0.250000 Be\n0.854624 0.145376 0.250000 Be\n0.145376 0.854624 0.750000 Be\n0.985781 0.014219 0.750000 Be\n0.578626 0.996473 0.579330 O\n0.227802 0.095674 0.865658 O\n0.996473 0.578626 0.079330 O\n0.095674 0.227802 0.365658 O\n0.904326 0.772198 0.634342 O\n0.003527 0.421374 0.920670 O\n0.772198 0.904326 0.134342 O\n0.421374 0.003527 0.420670 O\n",
"nsites": 16,
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"formula_full": "Na4 Be4 O8",
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{
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"structure_string": "Mg8 Si6\n1.0\n5.203426 0.000000 0.000000\n-1.484916 7.043513 0.000000\n-1.573567 -0.919346 7.522375\nMg Si\n8 6\ndirect\n0.054933 0.223332 0.856057 Mg\n0.580045 0.122052 0.055356 Mg\n0.842467 0.307510 0.451216 Mg\n0.409849 0.587815 0.502359 Mg\n0.489290 0.582211 0.117194 Mg\n0.403275 0.058139 0.621036 Mg\n0.017179 0.877915 0.206379 Mg\n0.102272 0.660225 0.784863 Mg\n0.666642 0.819188 0.840511 Si\n0.589953 0.416549 0.807732 Si\n0.205673 0.267070 0.234252 Si\n0.878483 0.922507 0.601551 Si\n0.952454 0.494955 0.087714 Si\n0.557636 0.910622 0.333900 Si\n",
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{
"id": "mp-559589",
"created_at": "2022-09-04T14:42:54.865965Z",
"structure_string": "V4 Ni2 Te4 O20\n1.0\n1.769466 6.150500 0.595519\n-4.529676 -0.016234 4.898836\n4.607292 -0.008518 8.330605\nV Ni Te O\n4 2 4 20\ndirect\n0.611292 0.490083 0.136901 V\n0.388709 0.509913 0.863105 V\n0.611153 0.989978 0.636951 V\n0.388849 0.010019 0.363047 V\n0.500006 0.499982 0.500040 Ni\n0.499971 0.000077 0.999958 Ni\n0.905944 0.968810 0.250691 Te\n0.905937 0.468918 0.750623 Te\n0.094059 0.031186 0.749307 Te\n0.094066 0.531077 0.249375 Te\n0.530123 0.127085 0.167202 O\n0.530113 0.626969 0.667284 O\n0.469877 0.872909 0.832796 O\n0.469892 0.373031 0.332721 O\n0.346185 0.742116 0.395613 O\n0.345917 0.242028 0.895613 O\n0.653817 0.257880 0.604388 O\n0.654083 0.757967 0.104385 O\n0.166463 0.334748 0.628250 O\n0.166452 0.834615 0.128341 O\n0.833539 0.665249 0.371751 O\n0.833546 0.165382 0.871658 O\n0.324602 0.990170 0.584845 O\n0.324614 0.490197 0.084840 O\n0.675400 0.009825 0.415156 O\n0.675387 0.509797 0.915158 O\n0.884364 0.933190 0.654859 O\n0.884412 0.433105 0.154877 O\n0.115637 0.066806 0.345140 O\n0.115592 0.566887 0.845122 O\n",
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{
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],
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},
{
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"structure_string": "K6 Na2 Fe2 Cl12\n1.0\n10.499726 5.553565 0.000000\n-10.499726 5.553565 0.000000\n0.000000 3.395217 6.421115\nK Na Fe Cl\n6 2 2 12\ndirect\n0.866517 0.550605 0.569202 K\n0.283087 0.716913 0.750000 K\n0.449395 0.133483 0.930798 K\n0.133483 0.449395 0.430798 K\n0.716913 0.283087 0.250000 K\n0.550605 0.866517 0.069202 K\n0.503109 0.496891 0.250000 Na\n0.496891 0.503109 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.047377 0.599927 0.172809 Cl\n0.439135 0.623962 0.474629 Cl\n0.833212 0.847131 0.867774 Cl\n0.952623 0.400073 0.827191 Cl\n0.560865 0.376038 0.525371 Cl\n0.166788 0.152869 0.132226 Cl\n0.623962 0.439135 0.974629 Cl\n0.847131 0.833212 0.367774 Cl\n0.599927 0.047377 0.672809 Cl\n0.376038 0.560865 0.025371 Cl\n0.152869 0.166788 0.632226 Cl\n0.400073 0.952623 0.327191 Cl\n",
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{
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}