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{
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{
"id": "jvasp-56051",
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{
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"structure_string": "Ca4 Cl8\n1.0\n6.239412 -0.000000 0.000000\n0.000000 6.909302 0.000000\n0.000000 0.000000 7.647112\nCa Cl\n4 8\ndirect\n0.000000 0.250000 0.152245 Ca\n0.500000 0.250000 0.652245 Ca\n0.000000 0.750000 0.847754 Ca\n0.500000 0.750000 0.347755 Ca\n0.241265 0.422873 0.893091 Cl\n0.741265 0.577126 0.606908 Cl\n0.758735 0.577126 0.106909 Cl\n0.241265 0.922873 0.106909 Cl\n0.741265 0.077126 0.393091 Cl\n0.258735 0.422873 0.393091 Cl\n0.258735 0.922873 0.606908 Cl\n0.758735 0.077126 0.893091 Cl\n",
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{
"id": "jvasp-43951",
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"structure_string": "Li4 Fe4 F16\n1.0\n4.609082 0.000000 0.000000\n-0.000000 5.665076 0.000000\n0.000000 0.000000 10.058325\nLi Fe F\n4 4 16\ndirect\n0.000000 0.809158 0.250000 Li\n0.000000 0.190842 0.750000 Li\n0.500000 0.309158 0.250000 Li\n0.500000 0.690843 0.750000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.777016 0.486429 0.657414 F\n0.777016 0.513572 0.157414 F\n0.722983 0.013572 0.157414 F\n0.722983 0.986429 0.657414 F\n0.732810 0.739481 0.918370 F\n0.732810 0.260519 0.418370 F\n0.267189 0.739481 0.581629 F\n0.222984 0.513572 0.342586 F\n0.277016 0.986429 0.842585 F\n0.277016 0.013572 0.342586 F\n0.767189 0.760520 0.418370 F\n0.222984 0.486429 0.842585 F\n0.232811 0.760520 0.081630 F\n0.232811 0.239481 0.581629 F\n0.267189 0.260519 0.081630 F\n0.767189 0.239481 0.918370 F\n",
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{
"id": "jvasp-36555",
"created_at": "2022-09-04T14:37:28.871119Z",
"updated_at": "2022-09-04T14:37:28.871136Z",
"structure_string": "Cr12 N8\n1.0\n4.763773 0.000000 0.000000\n0.000000 5.158279 0.000000\n0.000000 0.000000 7.404823\nCr N\n12 8\ndirect\n0.384007 0.601840 0.833788 Cr\n0.430549 0.750000 0.500000 Cr\n0.069451 0.250000 0.000000 Cr\n0.930549 0.750000 0.000000 Cr\n0.615993 0.101840 0.833788 Cr\n0.884006 0.601840 0.666211 Cr\n0.569450 0.250000 0.500000 Cr\n0.615993 0.398160 0.166211 Cr\n0.384007 0.898160 0.166211 Cr\n0.115993 0.398160 0.333789 Cr\n0.115993 0.101840 0.666211 Cr\n0.884006 0.898160 0.333789 Cr\n0.751897 0.547128 0.392539 N\n0.251898 0.547128 0.107461 N\n0.248102 0.047128 0.392539 N\n0.248102 0.452872 0.607461 N\n0.251898 0.952872 0.892539 N\n0.748102 0.452872 0.892539 N\n0.751897 0.952872 0.607461 N\n0.748102 0.047128 0.107461 N\n",
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{
"id": "jvasp-36569",
"created_at": "2022-09-04T14:37:29.855576Z",
"updated_at": "2022-09-04T14:37:29.855593Z",
"structure_string": "Cr4 N8\n1.0\n4.355789 -0.000000 0.000000\n-0.000000 4.809664 0.000000\n0.000000 0.000000 5.569198\nCr N\n4 8\ndirect\n0.000000 0.250000 0.913921 Cr\n0.500000 0.749999 0.586079 Cr\n0.000000 0.749999 0.086079 Cr\n0.500000 0.250000 0.413921 Cr\n0.723613 0.076437 0.635420 N\n0.776387 0.576436 0.864581 N\n0.223613 0.923562 0.864581 N\n0.276387 0.423563 0.635420 N\n0.276387 0.923562 0.364581 N\n0.223613 0.423563 0.135420 N\n0.776387 0.076437 0.135420 N\n0.723613 0.576436 0.364581 N\n",
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"density": 4.554874495509055,
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{
"id": "jvasp-42615",
"created_at": "2022-09-04T14:37:30.218820Z",
"updated_at": "2022-09-04T14:37:30.218842Z",
"structure_string": "Ni4 S8\n1.0\n0.000000 4.525800 -0.000799\n6.579836 0.000000 0.000000\n0.000000 -0.000949 -6.188405\nNi S\n4 8\ndirect\n-0.000000 0.852985 0.250000 Ni\n-0.000000 0.147015 0.749999 Ni\n0.500000 0.647023 0.750000 Ni\n0.500000 0.352978 0.250000 Ni\n0.308276 0.912354 0.545152 S\n0.691723 0.912354 0.954847 S\n0.808277 0.587645 0.454853 S\n0.808277 0.412356 0.954852 S\n0.691723 0.087646 0.454847 S\n0.308277 0.087646 0.045153 S\n0.191723 0.412356 0.545147 S\n0.191723 0.587645 0.045147 S\n",
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"volume": 184.284652198318,
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{
"id": "jvasp-57525",
"created_at": "2022-09-04T14:37:30.917608Z",
"updated_at": "2022-09-04T14:37:30.917620Z",
"structure_string": "Si4 O8\n1.0\n4.107561 0.000000 0.000000\n0.000000 4.531484 0.000000\n0.000000 0.000000 5.079614\nSi O\n4 8\ndirect\n0.500000 0.250000 0.347003 Si\n0.500000 0.749999 0.652996 Si\n0.000000 0.749999 0.152997 Si\n0.000000 0.250000 0.847003 Si\n0.268814 0.919586 0.382425 O\n0.231186 0.919586 0.882425 O\n0.731186 0.080414 0.617574 O\n0.768814 0.080414 0.117574 O\n0.731186 0.580413 0.382425 O\n0.231186 0.419586 0.117574 O\n0.268814 0.419586 0.617574 O\n0.768814 0.580413 0.882425 O\n",
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"elements": [
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{
"id": "jvasp-23323",
"created_at": "2022-09-04T14:37:31.727906Z",
"updated_at": "2022-09-04T14:37:31.727928Z",
"structure_string": "Mn4 Se8 O20\n1.0\n5.863616 -0.000000 0.000000\n-0.000000 6.935945 0.000000\n0.000000 0.000000 9.901159\nMn Se O\n4 8 20\ndirect\n0.250000 0.000000 0.057414 Mn\n0.750001 0.500000 0.442586 Mn\n0.750001 0.000000 0.942586 Mn\n0.250000 0.500000 0.557414 Mn\n0.510716 0.367685 0.155823 Se\n0.489284 0.867684 0.344177 Se\n0.989285 0.632315 0.155823 Se\n0.010716 0.132315 0.344177 Se\n0.989285 0.867684 0.655823 Se\n0.510716 0.132315 0.655823 Se\n0.010716 0.367685 0.844177 Se\n0.489284 0.632315 0.844177 Se\n0.648552 0.184383 0.806385 O\n0.451707 0.860319 0.924174 O\n0.951707 0.639680 0.575827 O\n0.451707 0.639680 0.424173 O\n0.951707 0.860319 0.075827 O\n0.548294 0.139680 0.075827 O\n0.048293 0.360319 0.424173 O\n0.148552 0.315617 0.693615 O\n0.851449 0.815617 0.806385 O\n0.250000 0.500000 0.932689 O\n0.851449 0.684382 0.306385 O\n0.351448 0.815617 0.193615 O\n0.148552 0.184383 0.193615 O\n0.648552 0.315617 0.306385 O\n0.048293 0.139680 0.924174 O\n0.750001 0.000000 0.567311 O\n0.750001 0.500000 0.067311 O\n0.250000 0.000000 0.432689 O\n0.351448 0.684382 0.693615 O\n0.548294 0.360319 0.575827 O\n",
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{
"id": "jvasp-59727",
"created_at": "2022-09-04T14:37:32.259350Z",
"updated_at": "2022-09-04T14:37:32.259367Z",
"structure_string": "Fe8 N4\n1.0\n4.333564 -0.000000 0.000000\n0.000000 4.736247 0.000000\n0.000000 0.000000 5.448042\nFe N\n8 4\ndirect\n0.251180 0.084684 0.875554 Fe\n0.751179 0.915317 0.624445 Fe\n0.248820 0.584684 0.624445 Fe\n0.748819 0.415316 0.875554 Fe\n0.251180 0.584684 0.124446 Fe\n0.751179 0.415316 0.375554 Fe\n0.248820 0.084684 0.375554 Fe\n0.748819 0.915317 0.124446 Fe\n0.500000 0.750000 0.863865 N\n0.000000 0.250000 0.636135 N\n0.500000 0.250000 0.136135 N\n0.000000 0.750000 0.363865 N\n",
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{
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"created_at": "2022-09-04T14:37:36.213287Z",
"updated_at": "2022-09-04T14:37:36.213314Z",
"structure_string": "P8 Pd8 S8\n1.0\n5.731121 0.000000 0.000000\n-0.000000 5.756243 0.000000\n0.000000 0.000000 13.588363\nP Pd S\n8 8 8\ndirect\n0.869039 0.217619 0.581248 P\n0.869039 0.282381 0.418751 P\n0.630961 0.782381 0.081248 P\n0.369038 0.217619 0.918751 P\n0.369038 0.282381 0.081248 P\n0.130961 0.717618 0.581248 P\n0.130961 0.782381 0.418751 P\n0.630961 0.717618 0.918751 P\n0.252015 0.660635 0.112079 Pd\n0.252015 0.839364 0.887921 Pd\n0.247984 0.160636 0.387921 Pd\n0.247984 0.339364 0.612079 Pd\n0.747984 0.339364 0.887921 Pd\n0.747984 0.160636 0.112079 Pd\n0.752015 0.839364 0.612079 Pd\n0.752015 0.660635 0.387921 Pd\n0.363671 0.953064 0.652640 S\n0.136329 0.046936 0.152640 S\n0.136329 0.453064 0.847359 S\n0.636329 0.453064 0.652640 S\n0.863671 0.546936 0.152640 S\n0.863671 0.953064 0.847359 S\n0.363671 0.546936 0.347360 S\n0.636329 0.046936 0.347360 S\n",
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},
{
"id": "jvasp-22737",
"created_at": "2022-09-04T14:37:37.982750Z",
"updated_at": "2022-09-04T14:37:37.982769Z",
"structure_string": "Si24 Os16\n1.0\n5.662492 0.000000 0.000000\n0.000000 9.057985 0.000000\n0.000000 0.000000 11.318249\nSi Os\n24 16\ndirect\n0.601913 0.107392 0.370242 Si\n0.554212 0.205986 0.074173 Si\n0.054213 0.294014 0.425827 Si\n0.945787 0.205986 0.925827 Si\n0.445787 0.294014 0.574173 Si\n0.945787 0.705986 0.574173 Si\n0.054213 0.794015 0.074173 Si\n0.554212 0.705986 0.425827 Si\n0.907965 0.563971 0.318488 Si\n0.407965 0.936030 0.181512 Si\n0.592034 0.563971 0.681512 Si\n0.092034 0.936030 0.818488 Si\n0.445787 0.794015 0.925827 Si\n0.592034 0.063971 0.818488 Si\n0.092034 0.436030 0.681512 Si\n0.101913 0.392608 0.129758 Si\n0.898086 0.107392 0.629758 Si\n0.398087 0.892608 0.629758 Si\n0.398087 0.392608 0.870242 Si\n0.101913 0.892608 0.370242 Si\n0.601913 0.607393 0.129758 Si\n0.907965 0.063971 0.181512 Si\n0.407965 0.436030 0.318488 Si\n0.898086 0.607393 0.870242 Si\n0.738996 0.813277 0.755424 Os\n0.761003 0.313277 0.255424 Os\n0.238996 0.686724 0.744576 Os\n0.238996 0.186723 0.755424 Os\n0.738996 0.313277 0.744576 Os\n0.261003 0.186723 0.244576 Os\n0.750000 0.963376 0.000000 Os\n0.250000 0.076176 0.500000 Os\n0.250000 0.036624 0.000000 Os\n0.750000 0.463376 0.500000 Os\n0.750000 0.423824 0.000000 Os\n0.250000 0.576177 0.000000 Os\n0.750000 0.923824 0.500000 Os\n0.261003 0.686724 0.255424 Os\n0.250000 0.536625 0.500000 Os\n0.761003 0.813277 0.244576 Os\n",
"nsites": 40,
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"elements": [
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],
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"volume": 580.5216790823133,
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"formula_full": "Si24 Os16",
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{
"id": "jvasp-59671",
"created_at": "2022-09-04T14:37:39.454952Z",
"updated_at": "2022-09-04T14:37:39.454971Z",
"structure_string": "Pb4 O8\n1.0\n5.115109 0.000000 0.000000\n-0.000000 5.549576 0.000000\n0.000000 0.000000 6.010598\nPb O\n4 8\ndirect\n0.500000 0.750001 0.181936 Pb\n0.000000 0.250000 0.318065 Pb\n0.500000 0.250000 0.818065 Pb\n0.000000 0.750001 0.681936 Pb\n0.265038 0.430514 0.091544 O\n0.765038 0.569487 0.408456 O\n0.234962 0.930514 0.408456 O\n0.734963 0.069487 0.091544 O\n0.265038 0.930514 0.908456 O\n0.765038 0.069487 0.591544 O\n0.234962 0.430514 0.591544 O\n0.734963 0.569487 0.908456 O\n",
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"volume": 170.62095896245583,
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"formula_full": "Pb4 O8",
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"spacegroup": 60
}
]
}