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{
"id": "mp-762500",
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{
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"structure_string": "Cu4 C4 O12\n1.0\n6.804157 0.000000 0.000000\n0.000000 6.217696 0.000000\n0.000000 4.949511 6.607855\nCu C O\n4 4 12\ndirect\n0.512989 0.737475 0.511954 Cu\n0.012989 0.262525 0.988046 Cu\n0.987011 0.737475 0.011954 Cu\n0.487011 0.262525 0.488046 Cu\n0.164680 0.739945 0.694374 C\n0.664680 0.260055 0.805626 C\n0.335320 0.739945 0.194374 C\n0.835320 0.260055 0.305626 C\n0.310036 0.891039 0.581825 O\n0.648612 0.497136 0.760642 O\n0.148612 0.502864 0.739358 O\n0.961611 0.164852 0.246717 O\n0.810036 0.108961 0.918175 O\n0.461611 0.835148 0.253283 O\n0.538389 0.164852 0.746717 O\n0.189964 0.891039 0.081825 O\n0.038389 0.835148 0.753283 O\n0.851388 0.497136 0.260642 O\n0.351388 0.502864 0.239358 O\n0.689964 0.108961 0.418175 O\n",
"nsites": 20,
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"elements": [
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"density": 2.935653187015727,
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"formula_full": "Cu4 C4 O12",
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{
"id": "mp-21238",
"created_at": "2022-09-04T14:39:10.488261Z",
"structure_string": "Th4 Si4\n1.0\n4.114391 0.000000 0.000000\n0.000000 5.905933 0.000000\n0.000000 0.000000 7.990882\nTh Si\n4 4\ndirect\n0.250000 0.123044 0.179870 Th\n0.750000 0.876956 0.820130 Th\n0.750000 0.623044 0.320130 Th\n0.250000 0.376956 0.679870 Th\n0.250000 0.625747 0.037637 Si\n0.750000 0.374253 0.962363 Si\n0.750000 0.125747 0.462363 Si\n0.250000 0.874253 0.537637 Si\n",
"nsites": 8,
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"elements": [
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"formula_full": "Th4 Si4",
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"updated_at": "2021-11-28T01:34:27.077000Z",
"spacegroup": 62
},
{
"id": "mp-559514",
"created_at": "2022-09-04T14:39:10.499012Z",
"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.685831 -8.116097 0.000000\n4.685831 8.116097 0.000000\n0.000000 0.000000 6.885132\nNd S N Cl\n8 6 2 6\ndirect\n0.666667 0.333333 0.286560 Nd\n0.202162 0.797838 0.252090 Nd\n0.797838 0.595677 0.752090 Nd\n0.797838 0.202162 0.752090 Nd\n0.595677 0.797838 0.252090 Nd\n0.333333 0.666667 0.786560 Nd\n0.202162 0.404323 0.252090 Nd\n0.404323 0.202162 0.752090 Nd\n0.532587 0.467413 0.030370 S\n0.532587 0.065174 0.030370 S\n0.065174 0.532587 0.530370 S\n0.934826 0.467413 0.030370 S\n0.467413 0.934826 0.530370 S\n0.467413 0.532587 0.530370 S\n0.666667 0.333333 0.631013 N\n0.333333 0.666667 0.131013 N\n0.131325 0.262649 0.862485 Cl\n0.737351 0.868675 0.862485 Cl\n0.262649 0.131325 0.362485 Cl\n0.868675 0.131325 0.362485 Cl\n0.868675 0.737351 0.362485 Cl\n0.131325 0.868675 0.862485 Cl\n",
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"elements": [
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],
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"volume": 523.6922134444836,
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"formula_full": "Nd8 S6 N2 Cl6",
"formula_reduced": "Nd4S3NCl3",
"formula_anonymous": "AB3C3D4",
"energy": -143.85651732,
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"updated_at": "2021-11-28T01:34:32.371000Z",
"spacegroup": 186
},
{
"id": "mp-28279",
"created_at": "2022-09-04T14:39:10.507669Z",
"structure_string": "Gd8 N4 Cl12\n1.0\n6.172033 0.000000 0.000000\n0.000000 6.775078 0.000000\n0.000000 0.000000 13.152266\nGd N Cl\n8 4 12\ndirect\n0.992407 0.327636 0.408174 Gd\n0.492407 0.172364 0.091826 Gd\n0.507593 0.327636 0.591826 Gd\n0.007593 0.172364 0.908174 Gd\n0.007593 0.672364 0.591826 Gd\n0.507593 0.827636 0.908174 Gd\n0.492407 0.672364 0.408174 Gd\n0.992407 0.827636 0.091826 Gd\n0.750000 0.509991 0.500000 N\n0.250000 0.990009 0.000000 N\n0.250000 0.490009 0.500000 N\n0.750000 0.009991 0.000000 N\n0.110768 0.134794 0.220571 Cl\n0.610768 0.365206 0.279429 Cl\n0.389232 0.134794 0.779429 Cl\n0.889232 0.365206 0.720571 Cl\n0.750000 0.502617 0.000000 Cl\n0.250000 0.997383 0.500000 Cl\n0.250000 0.497383 0.000000 Cl\n0.750000 0.002617 0.500000 Cl\n0.110768 0.634794 0.279429 Cl\n0.610768 0.865206 0.220571 Cl\n0.389232 0.634794 0.720571 Cl\n0.889232 0.865206 0.779429 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.043638329683328723,
"volume": 549.9752207328135,
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"formula_full": "Gd8 N4 Cl12",
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"spacegroup": 60
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{
"id": "mp-12362",
"created_at": "2022-09-04T14:39:10.509416Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n5.136512 -4.949225 0.000000\n5.136512 4.949225 0.000000\n0.367745 0.000000 7.123437\nAg Hg Sb O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.402690 0.750000 0.097310 Hg\n0.097310 0.402690 0.750000 Hg\n0.597310 0.250000 0.902690 Hg\n0.902690 0.597310 0.250000 Hg\n0.750000 0.097310 0.402690 Hg\n0.250000 0.902690 0.597310 Hg\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500886 0.785135 0.496342 O\n0.496342 0.500886 0.785135 O\n0.785135 0.496342 0.500886 O\n0.999114 0.003658 0.714865 O\n0.714865 0.999114 0.003658 O\n0.003658 0.714865 0.999114 O\n0.499114 0.214865 0.503658 O\n0.503658 0.499114 0.214865 O\n0.214865 0.503658 0.499114 O\n0.000886 0.996342 0.285135 O\n0.996342 0.285135 0.000886 O\n0.285135 0.000886 0.996342 O\n",
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"spacegroup": 167
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{
"id": "mp-1014111",
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"structure_string": "Ni2\n1.0\n1.208342 -2.092910 0.000000\n1.208342 2.092910 0.000000\n0.000000 0.000000 13.515347\nNi\n2\ndirect\n0.333333 0.666667 0.425238 Ni\n0.666667 0.333333 0.574762 Ni\n",
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{
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"nsites": 8,
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{
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"structure_string": "Rb8 Sn8 S32\n1.0\n10.125696 0.000000 0.000000\n0.000000 10.060653 0.000000\n0.000000 5.924113 14.168412\nRb Sn S\n8 8 32\ndirect\n0.366046 0.857134 0.796329 Rb\n0.866046 0.142866 0.703671 Rb\n0.633954 0.142866 0.203671 Rb\n0.133954 0.857134 0.296329 Rb\n0.275285 0.378522 0.592541 Rb\n0.775285 0.621478 0.907459 Rb\n0.724715 0.621478 0.407459 Rb\n0.224715 0.378522 0.092541 Rb\n0.174940 0.989240 0.985878 Sn\n0.674940 0.010760 0.514122 Sn\n0.825060 0.010760 0.014122 Sn\n0.325060 0.989240 0.485878 Sn\n0.999888 0.812717 0.594356 Sn\n0.499888 0.187283 0.905644 Sn\n0.000112 0.187283 0.405644 Sn\n0.500112 0.812717 0.094356 Sn\n0.274960 0.750408 0.039431 S\n0.774960 0.249592 0.460569 S\n0.725040 0.249592 0.960569 S\n0.225040 0.750408 0.539431 S\n0.037266 0.081592 0.079940 S\n0.537266 0.918408 0.420060 S\n0.962734 0.918408 0.920060 S\n0.462734 0.081592 0.579940 S\n0.897430 0.938011 0.427417 S\n0.397430 0.061989 0.072583 S\n0.102570 0.061989 0.572583 S\n0.602570 0.938011 0.927417 S\n0.066148 0.711174 0.775179 S\n0.566148 0.288826 0.724821 S\n0.933852 0.288826 0.224821 S\n0.433852 0.711174 0.275179 S\n0.271464 0.152851 0.838100 S\n0.771464 0.847149 0.661900 S\n0.728536 0.847149 0.161900 S\n0.228536 0.152851 0.338100 S\n0.140827 0.509746 0.803652 S\n0.640827 0.490254 0.696348 S\n0.859173 0.490254 0.196348 S\n0.359173 0.509746 0.303652 S\n0.343339 0.534882 0.774414 S\n0.843339 0.465118 0.725586 S\n0.656661 0.465118 0.225586 S\n0.156661 0.534882 0.274414 S\n0.441027 0.445396 0.900590 S\n0.941027 0.554604 0.599410 S\n0.558973 0.554604 0.099410 S\n0.058973 0.445396 0.400590 S\n",
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{
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}