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{
"id": "mp-1227035",
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"structure_string": "Co20 Sn2 Sb60\n1.0\n4.563521 6.456958 0.000000\n-4.563521 6.456958 0.000000\n0.000000 6.426444 32.257481\nCo Sn Sb\n20 2 60\ndirect\n0.000000 0.500000 0.000000 Co\n0.399685 0.900038 0.200114 Co\n0.800052 0.300032 0.399969 Co\n0.199948 0.699968 0.600031 Co\n0.600315 0.099962 0.799886 Co\n0.199916 0.700085 0.100048 Co\n0.600093 0.099949 0.299949 Co\n0.000000 0.500000 0.500000 Co\n0.399907 0.900051 0.700051 Co\n0.800084 0.299915 0.899952 Co\n0.299915 0.800084 0.899952 Co\n0.700085 0.199916 0.100048 Co\n0.099949 0.600093 0.299949 Co\n0.500000 0.000000 0.500000 Co\n0.900051 0.399907 0.700051 Co\n0.500000 0.000000 0.000000 Co\n0.900038 0.399685 0.200114 Co\n0.300032 0.800052 0.399969 Co\n0.699968 0.199948 0.600031 Co\n0.099962 0.600315 0.799886 Co\n0.299799 0.299799 0.900278 Sn\n0.700201 0.700201 0.099722 Sn\n0.059331 0.740945 0.033356 Sb\n0.459271 0.140858 0.233346 Sb\n0.859573 0.541324 0.433176 Sb\n0.259694 0.941269 0.633154 Sb\n0.660594 0.341223 0.832998 Sb\n0.940669 0.259055 0.966644 Sb\n0.339406 0.658777 0.167002 Sb\n0.740306 0.058731 0.366846 Sb\n0.140427 0.458676 0.566824 Sb\n0.540729 0.859142 0.766654 Sb\n0.740945 0.059331 0.033356 Sb\n0.140858 0.459271 0.233346 Sb\n0.541324 0.859573 0.433176 Sb\n0.941269 0.259694 0.633154 Sb\n0.341223 0.660594 0.832998 Sb\n0.259055 0.940669 0.966644 Sb\n0.658777 0.339406 0.167002 Sb\n0.058731 0.740306 0.366846 Sb\n0.458676 0.140427 0.566824 Sb\n0.859142 0.540729 0.766654 Sb\n0.030320 0.696949 0.931737 Sb\n0.430257 0.096561 0.131779 Sb\n0.829639 0.497678 0.331861 Sb\n0.229521 0.897785 0.531839 Sb\n0.629707 0.297806 0.731810 Sb\n0.969680 0.303052 0.068263 Sb\n0.370293 0.702194 0.268190 Sb\n0.770479 0.102215 0.468161 Sb\n0.170361 0.502322 0.668139 Sb\n0.569743 0.903439 0.868221 Sb\n0.303052 0.969680 0.068263 Sb\n0.702194 0.370293 0.268190 Sb\n0.102215 0.770479 0.468161 Sb\n0.502322 0.170361 0.668139 Sb\n0.903439 0.569743 0.868221 Sb\n0.696949 0.030320 0.931737 Sb\n0.096561 0.430257 0.131779 Sb\n0.497678 0.829639 0.331861 Sb\n0.897785 0.229521 0.531839 Sb\n0.297806 0.629707 0.731810 Sb\n0.471272 0.471272 0.065088 Sb\n0.871276 0.871276 0.265159 Sb\n0.270911 0.270911 0.465002 Sb\n0.670856 0.670856 0.664995 Sb\n0.070292 0.070292 0.864923 Sb\n0.528728 0.528728 0.934912 Sb\n0.929708 0.929708 0.135077 Sb\n0.329144 0.329144 0.335005 Sb\n0.729089 0.729089 0.534998 Sb\n0.128724 0.128724 0.734841 Sb\n0.662090 0.662090 0.001506 Sb\n0.062183 0.062183 0.201467 Sb\n0.461838 0.461838 0.401343 Sb\n0.861884 0.861884 0.601324 Sb\n0.261934 0.261934 0.801115 Sb\n0.337910 0.337910 0.998494 Sb\n0.738066 0.738066 0.198885 Sb\n0.138116 0.138116 0.398676 Sb\n0.538162 0.538162 0.598657 Sb\n0.937817 0.937817 0.798533 Sb\n",
"nsites": 82,
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"elements": [
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],
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"density": 7.61835102211348,
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"formula_full": "Co20 Sn2 Sb60",
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"updated_at": "2021-11-28T01:37:24.722000Z",
"spacegroup": 12
},
{
"id": "mp-28304",
"created_at": "2022-09-04T14:46:09.353031Z",
"structure_string": "Ca6 Al4 As8\n1.0\n4.071539 6.758396 0.000000\n-4.071539 6.758396 0.000000\n0.000000 0.492494 8.269069\nCa Al As\n6 4 8\ndirect\n0.847765 0.152235 0.750000 Ca\n0.365762 0.914324 0.861851 Ca\n0.634238 0.085676 0.138149 Ca\n0.914324 0.365762 0.361851 Ca\n0.152235 0.847765 0.250000 Ca\n0.085676 0.634238 0.638149 Ca\n0.582326 0.808552 0.457349 Al\n0.191448 0.417674 0.042651 Al\n0.417674 0.191448 0.542651 Al\n0.808552 0.582326 0.957349 Al\n0.735192 0.557684 0.670994 As\n0.442316 0.264808 0.829006 As\n0.557684 0.735192 0.170994 As\n0.264808 0.442316 0.329006 As\n0.999520 0.771115 0.963292 As\n0.228885 0.000480 0.536708 As\n0.000480 0.228885 0.036708 As\n0.771115 0.999520 0.463292 As\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ca6 Al4 As8",
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"spacegroup": 15
},
{
"id": "mp-1067986",
"created_at": "2022-09-04T14:46:09.354651Z",
"structure_string": "Er2 In1 Ni2\n1.0\n1.961124 -7.083396 0.000000\n1.961124 7.083396 0.000000\n0.000000 0.000000 3.588017\nEr In Ni\n2 1 2\ndirect\n0.360612 0.639388 0.500000 Er\n0.639388 0.360612 0.500000 Er\n0.000000 0.000000 0.000000 In\n0.199086 0.800914 0.000000 Ni\n0.800914 0.199086 0.000000 Ni\n",
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"formula_full": "Er2 In1 Ni2",
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"updated_at": "2021-11-28T01:37:15.914000Z",
"spacegroup": 65
},
{
"id": "mp-1337297",
"created_at": "2022-09-04T14:46:09.373283Z",
"structure_string": "Zn4 Cu2 Sb2 O12\n1.0\n7.528551 0.000000 0.000000\n0.000000 5.391113 0.000000\n0.000000 0.846046 5.392244\nZn Cu Sb O\n4 2 2 12\ndirect\n0.250000 0.562586 0.468664 Zn\n0.750000 0.437414 0.531336 Zn\n0.250000 0.017292 0.938464 Zn\n0.750000 0.982708 0.061536 Zn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.557593 0.676300 0.654343 O\n0.926238 0.203940 0.858377 O\n0.057593 0.323700 0.345657 O\n0.426238 0.796060 0.141623 O\n0.573762 0.203940 0.858377 O\n0.073762 0.796060 0.141623 O\n0.750000 0.594704 0.124915 O\n0.942407 0.676300 0.654343 O\n0.250000 0.913980 0.592937 O\n0.442407 0.323700 0.345657 O\n0.250000 0.405296 0.875085 O\n0.750000 0.086020 0.407063 O\n",
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"density": 6.253797841601502,
"density_atomic": 0.09138409770475656,
"volume": 218.8564586435589,
"volume_molar": 6.589922000933153,
"formula_full": "Zn4 Cu2 Sb2 O12",
"formula_reduced": "Zn2CuSbO6",
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{
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"created_at": "2022-09-04T14:46:09.499583Z",
"structure_string": "Th2 Si3 Au1\n1.0\n4.246999 0.000000 0.000000\n0.000000 4.254686 0.000000\n2.123499 2.127343 7.111180\nTh Si Au\n2 3 1\ndirect\n0.741115 0.241115 0.517771 Th\n0.007065 0.007065 0.985870 Th\n0.419601 0.419601 0.160798 Si\n0.162350 0.662350 0.675301 Si\n0.585576 0.585576 0.828849 Si\n0.334294 0.834294 0.331411 Au\n",
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{
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"structure_string": "Sr8 Sc4 F28\n1.0\n12.323883 0.000000 0.000000\n0.000000 5.546027 0.000000\n0.000000 0.063182 8.336479\nSr Sc F\n8 4 28\ndirect\n0.561099 0.235019 0.677255 Sr\n0.061099 0.764981 0.822745 Sr\n0.438901 0.764981 0.322745 Sr\n0.938901 0.235019 0.177255 Sr\n0.219985 0.234596 0.551898 Sr\n0.719985 0.765404 0.948102 Sr\n0.780015 0.765404 0.448102 Sr\n0.280015 0.234596 0.051898 Sr\n0.126192 0.721834 0.283865 Sc\n0.626192 0.278166 0.216135 Sc\n0.873808 0.278166 0.716135 Sc\n0.373808 0.721834 0.783865 Sc\n0.136313 0.800681 0.523751 F\n0.636313 0.199319 0.976249 F\n0.863687 0.199319 0.476249 F\n0.363687 0.800681 0.023751 F\n0.254917 0.985084 0.303081 F\n0.754917 0.014916 0.196919 F\n0.745083 0.014916 0.696919 F\n0.245083 0.985084 0.803081 F\n0.036662 0.198523 0.710040 F\n0.536662 0.801477 0.789960 F\n0.963338 0.801477 0.289960 F\n0.463338 0.198523 0.210040 F\n0.105223 0.512007 0.075059 F\n0.605223 0.487993 0.424941 F\n0.894777 0.487993 0.924941 F\n0.394777 0.512007 0.575059 F\n0.229645 0.512767 0.792383 F\n0.729645 0.487233 0.707617 F\n0.770355 0.487233 0.207617 F\n0.270355 0.512767 0.292383 F\n0.424934 0.386367 0.870997 F\n0.924934 0.613633 0.629003 F\n0.575066 0.613633 0.129003 F\n0.075066 0.386367 0.370997 F\n0.105029 0.983525 0.090967 F\n0.605029 0.016475 0.409033 F\n0.894971 0.016475 0.909033 F\n0.394971 0.983525 0.590967 F\n",
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{
"id": "mp-27941",
"created_at": "2022-09-04T14:46:09.231734Z",
"structure_string": "Ag4 Cl4 O12\n1.0\n-4.336254 4.336254 4.082620\n4.336254 -4.336254 4.082620\n4.336254 4.336254 -4.082620\nAg Cl O\n4 4 12\ndirect\n0.297407 0.297407 0.000000 Ag\n0.702593 0.702593 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.190957 0.737686 0.928643 Cl\n0.737686 0.809043 0.546729 Cl\n0.262314 0.190957 0.453271 Cl\n0.809043 0.262314 0.071357 Cl\n0.258440 0.577391 0.835832 O\n0.577391 0.741560 0.318951 O\n0.422609 0.258440 0.681049 O\n0.741559 0.422608 0.164168 O\n0.062902 0.403547 0.167146 O\n0.403547 0.236401 0.340645 O\n0.895756 0.062902 0.659355 O\n0.236401 0.895756 0.832854 O\n0.763599 0.104244 0.167146 O\n0.104244 0.937098 0.340645 O\n0.596453 0.763599 0.659355 O\n0.937098 0.596453 0.832854 O\n",
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{
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"structure_string": "Si6 H2\n1.0\n11.263525 -1.938222 0.000000\n11.263525 1.938222 0.000000\n10.929997 0.000000 3.340490\nSi H\n6 2\ndirect\n0.583797 0.583797 0.583797 Si\n0.416203 0.416203 0.416203 Si\n0.654932 0.654932 0.654932 Si\n0.345068 0.345068 0.345068 Si\n0.227896 0.227896 0.227896 Si\n0.772104 0.772104 0.772104 Si\n0.183178 0.183178 0.183178 H\n0.816822 0.816822 0.816822 H\n",
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{
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"elements": [
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],
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"updated_at": "2021-11-28T01:37:23.158000Z",
"spacegroup": 167
},
{
"id": "mp-1101351",
"created_at": "2022-09-04T14:46:09.245649Z",
"structure_string": "Sr12 Ge4 O20\n1.0\n6.962562 0.000000 0.000000\n0.000000 6.962562 0.000000\n0.000000 0.000000 11.341762\nSr Ge O\n12 4 20\ndirect\n0.000000 0.500000 0.992575 Sr\n0.000000 0.500000 0.492575 Sr\n0.181637 0.181637 0.250000 Sr\n0.181637 0.818363 0.750000 Sr\n0.318363 0.318363 0.750000 Sr\n0.318363 0.681637 0.250000 Sr\n0.500000 0.000000 0.507425 Sr\n0.500000 0.000000 0.007425 Sr\n0.681637 0.318363 0.250000 Sr\n0.681637 0.681637 0.750000 Sr\n0.818363 0.818363 0.250000 Sr\n0.818363 0.181637 0.750000 Sr\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.255747 O\n0.000000 0.500000 0.755747 O\n0.139713 0.141168 0.902588 O\n0.139713 0.858832 0.402588 O\n0.141168 0.139713 0.597412 O\n0.141168 0.860287 0.097412 O\n0.358832 0.360287 0.402588 O\n0.358832 0.639713 0.902588 O\n0.360287 0.358832 0.097412 O\n0.360287 0.641168 0.597412 O\n0.500000 0.000000 0.244253 O\n0.500000 0.000000 0.744253 O\n0.639713 0.358832 0.597412 O\n0.639713 0.641168 0.097412 O\n0.641168 0.639713 0.402588 O\n0.641168 0.360287 0.902588 O\n0.858832 0.139713 0.097412 O\n0.858832 0.860287 0.597412 O\n0.860287 0.141168 0.402588 O\n0.860287 0.858832 0.902588 O\n",
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{
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"structure_string": "Na2 Ti1 O3\n1.0\n-1.514242 2.126413 5.126029\n1.514242 -2.126413 5.126029\n1.514242 2.126413 -5.126029\nNa Ti O\n2 1 3\ndirect\n0.674274 0.674274 0.000000 Na\n0.325726 0.325726 0.000000 Na\n0.000000 0.000000 0.000000 Ti\n0.128001 0.628001 0.500000 O\n0.871999 0.371999 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Na2 Ti1 O3",
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{
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"structure_string": "Tb1 Pb1 Au1\n1.0\n0.000000 3.432842 3.432842\n3.432842 0.000000 3.432842\n3.432842 3.432842 0.000000\nTb Pb Au\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Au\n",
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}
]
}