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{
"id": "jvasp-113110",
"created_at": "2022-09-04T14:38:47.175311Z",
"updated_at": "2022-09-04T14:38:47.175339Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n6.086377 -0.041692 -3.480346\n-2.056908 5.737444 -3.465458\n-0.000077 0.041692 7.011191\nCr Fe Se S\n4 2 2 6\ndirect\n0.246495 0.495523 0.750972 Cr\n0.744551 0.495523 0.249027 Cr\n0.748043 0.486284 0.738238 Cr\n0.748044 0.009804 0.261760 Cr\n0.396562 0.896562 0.499999 Fe\n0.117138 0.117138 -0.000000 Fe\n0.997870 0.752714 0.245155 Se\n0.507559 0.752714 0.754843 Se\n0.503585 0.736608 0.233023 S\n0.503585 0.270562 0.766976 S\n0.513017 0.252614 0.260402 S\n0.992212 0.252614 0.739597 S\n0.990668 0.259878 0.269210 S\n0.990667 0.721456 0.730788 S\n",
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{
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"structure_string": "Cr4 Ga1 Cu1 S8\n1.0\n6.098640 -0.000000 3.521051\n2.032880 5.749853 3.521051\n-0.000000 -0.000000 7.042103\nCr Ga Cu S\n4 1 1 8\ndirect\n0.636312 0.121230 0.121230 Cr\n0.121230 0.636311 0.121230 Cr\n0.121230 0.121230 0.636311 Cr\n0.121230 0.121230 0.121230 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.349667 0.883444 0.883444 S\n0.883444 0.349667 0.883444 S\n0.883445 0.883444 0.349666 S\n0.883445 0.883444 0.883444 S\n0.904037 0.365320 0.365320 S\n0.365321 0.904037 0.365320 S\n0.365321 0.365320 0.904037 S\n0.365321 0.365320 0.365320 S\n",
"nsites": 14,
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"density_atomic": 0.05669384645295441,
"volume": 246.94038023363711,
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"formula_full": "Cr4 Ga1 Cu1 S8",
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"formula_anonymous": "ABC4D8",
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{
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"created_at": "2022-09-04T14:38:03.696176Z",
"updated_at": "2022-09-04T14:38:03.696213Z",
"structure_string": "Cr4 Ga2 C2\n1.0\n1.440141 -2.494397 0.000000\n1.440141 2.494397 0.000000\n0.000000 0.000000 12.417625\nCr Ga C\n4 2 2\ndirect\n0.333332 0.666667 0.084959 Cr\n0.666667 0.333332 0.584958 Cr\n0.666667 0.333332 0.915041 Cr\n0.333332 0.666667 0.415041 Cr\n0.333332 0.666667 0.750000 Ga\n0.666667 0.333332 0.250000 Ga\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.913730369586808,
"density_atomic": 0.089670762078368,
"volume": 89.2152560609263,
"volume_molar": 6.715835374229266,
"formula_full": "Cr4 Ga2 C2",
"formula_reduced": "Cr2GaC",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-14174",
"created_at": "2022-09-04T14:36:54.617186Z",
"updated_at": "2022-09-04T14:36:54.617203Z",
"structure_string": "Cr4 Ga2 N2\n1.0\n1.465594 -2.538483 -0.000000\n1.465594 2.538483 0.000000\n0.000000 -0.000000 12.152825\nCr Ga N\n4 2 2\ndirect\n0.666665 0.333332 0.580773 Cr\n0.333332 0.666665 0.419227 Cr\n0.333332 0.666665 0.080773 Cr\n0.666665 0.333332 0.919228 Cr\n0.666665 0.333332 0.250000 Ga\n0.333332 0.666665 0.750000 Ga\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.08846975193054682,
"volume": 90.42638670763314,
"volume_molar": 6.807005364644497,
"formula_full": "Cr4 Ga2 N2",
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"spacegroup": 194
},
{
"id": "jvasp-15967",
"created_at": "2022-09-04T14:37:06.291163Z",
"updated_at": "2022-09-04T14:37:06.291181Z",
"structure_string": "Cr4 Ga2 N2\n1.0\n1.465594 -2.538483 0.000000\n1.465594 2.538483 0.000000\n0.000000 0.000000 12.152825\nCr Ga N\n4 2 2\ndirect\n0.666665 0.333332 0.580773 Cr\n0.333332 0.666665 0.419227 Cr\n0.333332 0.666665 0.080773 Cr\n0.666665 0.333332 0.919228 Cr\n0.666665 0.333332 0.250000 Ga\n0.333332 0.666665 0.750000 Ga\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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},
{
"id": "jvasp-122497",
"created_at": "2022-09-04T14:38:54.381742Z",
"updated_at": "2022-09-04T14:38:54.381772Z",
"structure_string": "Cr4 Ga4 N8\n1.0\n5.544077 -0.000000 0.000000\n0.000000 6.530795 0.000000\n0.000000 -0.000000 5.147497\nCr Ga N\n4 4 8\ndirect\n0.577920 0.875188 0.998877 Cr\n0.422081 0.124812 0.498877 Cr\n0.922081 0.375188 0.498877 Cr\n0.077919 0.624813 0.998877 Cr\n0.582278 0.374842 0.003833 Ga\n0.417723 0.625159 0.503833 Ga\n0.917723 0.874842 0.503833 Ga\n0.082277 0.125159 0.003833 Ga\n0.583993 0.376361 0.388497 N\n0.416007 0.623640 0.888497 N\n0.916008 0.876361 0.888497 N\n0.083993 0.123640 0.388497 N\n0.583441 0.873242 0.378795 N\n0.416559 0.126759 0.878795 N\n0.916560 0.373242 0.878795 N\n0.083441 0.626759 0.378795 N\n",
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"elements": [
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"density": 5.3362203831989605,
"density_atomic": 0.0858476824606832,
"volume": 186.3766096111882,
"volume_molar": 7.0149136090634014,
"formula_full": "Cr4 Ga4 N8",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-94212",
"created_at": "2022-09-04T14:36:17.282674Z",
"updated_at": "2022-09-04T14:36:17.282701Z",
"structure_string": "Cr4 Ge2 C2\n1.0\n-1.473798 -2.552696 0.000000\n-1.473798 2.552696 0.000000\n0.000000 0.000000 -11.953023\nCr Ge C\n4 2 2\ndirect\n0.666666 0.333335 0.585525 Cr\n0.333335 0.666666 0.414475 Cr\n0.333335 0.666666 0.085525 Cr\n0.666666 0.333335 0.914475 Cr\n0.666680 0.333321 0.250000 Ge\n0.333321 0.666680 0.750000 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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"elements": [
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],
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"volume": 89.93832840868758,
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"formula_full": "Cr4 Ge2 C2",
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},
{
"id": "jvasp-17515",
"created_at": "2022-09-04T14:38:13.926257Z",
"updated_at": "2022-09-04T14:38:13.926273Z",
"structure_string": "Cr4 Ge2 C2\n1.0\n1.473799 -2.552695 -0.000000\n1.473799 2.552695 -0.000000\n-0.000000 0.000000 11.952967\nCr Ge C\n4 2 2\ndirect\n0.666667 0.333334 0.414474 Cr\n0.333334 0.666667 0.585526 Cr\n0.333334 0.666667 0.914474 Cr\n0.666667 0.333334 0.085526 Cr\n0.666667 0.333334 0.750000 Ge\n0.333334 0.666667 0.250000 Ge\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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},
{
"id": "jvasp-17855",
"created_at": "2022-09-04T14:38:14.846064Z",
"updated_at": "2022-09-04T14:38:14.846081Z",
"structure_string": "Cr4 Ge4\n1.0\n4.770882 -0.000000 0.000000\n-0.000000 4.770882 -0.000000\n0.000000 -0.000000 4.770882\nCr Ge\n4 4\ndirect\n0.136519 0.136519 0.136519 Cr\n0.363481 0.863481 0.636519 Cr\n0.636519 0.363481 0.863481 Cr\n0.863481 0.636519 0.363481 Cr\n0.844488 0.844488 0.844488 Ge\n0.655511 0.155511 0.344489 Ge\n0.344489 0.655511 0.155511 Ge\n0.155511 0.344489 0.655511 Ge\n",
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"volume": 108.59154830617858,
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"formula_full": "Cr4 Ge4",
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"spacegroup": 198
},
{
"id": "jvasp-87317",
"created_at": "2022-09-04T14:36:16.487887Z",
"updated_at": "2022-09-04T14:36:16.487909Z",
"structure_string": "Cr4 H48 I6 N18\n1.0\n7.606984 0.000000 0.000000\n-3.803492 6.587918 0.000000\n0.000000 -0.000000 17.362185\nCr H I N\n4 48 6 18\ndirect\n0.333336 0.666671 0.329197 Cr\n0.666664 0.333329 0.670803 Cr\n0.666664 0.333329 0.829197 Cr\n0.333336 0.666671 0.170803 Cr\n0.682287 0.731359 0.390105 H\n0.049071 0.731359 0.390105 H\n0.682269 0.950934 0.390111 H\n0.268658 0.317728 0.390107 H\n0.731334 0.049066 0.609889 H\n0.950930 0.682273 0.609893 H\n0.317712 0.268642 0.609895 H\n0.317731 0.049066 0.609889 H\n0.731342 0.682273 0.609893 H\n0.731334 0.049066 0.890111 H\n0.317712 0.268642 0.890105 H\n0.049069 0.317728 0.390107 H\n0.950929 0.268642 0.890105 H\n0.317731 0.049066 0.890111 H\n0.731342 0.682273 0.890108 H\n0.268665 0.950934 0.109889 H\n0.049069 0.317728 0.109893 H\n0.682287 0.731359 0.109895 H\n0.049071 0.731359 0.109895 H\n0.682269 0.950934 0.109889 H\n0.268658 0.317728 0.109893 H\n0.950930 0.682273 0.890108 H\n0.268665 0.950934 0.390111 H\n0.950929 0.268642 0.609895 H\n0.221047 0.442093 0.041200 H\n0.557912 0.778947 0.041201 H\n0.603003 0.986919 0.250000 H\n0.013074 0.616084 0.250000 H\n0.603010 0.616084 0.250000 H\n0.013074 0.396996 0.250000 H\n0.383916 0.986919 0.250000 H\n0.616078 0.603004 0.750000 H\n0.396997 0.013081 0.750000 H\n0.986926 0.383916 0.750000 H\n0.396990 0.383916 0.750000 H\n0.986925 0.603004 0.750000 H\n0.383922 0.396996 0.250000 H\n0.221034 0.778947 0.458800 H\n0.221047 0.442093 0.458800 H\n0.616084 0.013081 0.750000 H\n0.557912 0.778947 0.458800 H\n0.778965 0.221054 0.541201 H\n0.778953 0.557907 0.541200 H\n0.442088 0.221054 0.541201 H\n0.778965 0.221054 0.958800 H\n0.778953 0.557907 0.958800 H\n0.442088 0.221054 0.958800 H\n0.221034 0.778947 0.041201 H\n0.333335 0.666670 0.594314 I\n0.666665 0.333331 0.405686 I\n0.666665 0.333331 0.094314 I\n-0.000002 -0.000005 0.750000 I\n0.000002 0.000005 0.250000 I\n0.333335 0.666670 0.905686 I\n0.797781 0.202219 0.598989 N\n0.202218 0.797781 0.098989 N\n0.404437 0.202219 0.901011 N\n0.797778 0.595557 0.901011 N\n0.797781 0.202219 0.901011 N\n0.404437 0.202219 0.598989 N\n0.797778 0.595557 0.598989 N\n0.595563 0.797781 0.401011 N\n0.447620 0.552386 0.250000 N\n0.202218 0.797781 0.401011 N\n0.895234 0.447614 0.750000 N\n0.552385 0.104771 0.750000 N\n0.552380 0.447614 0.750000 N\n0.104766 0.552386 0.250000 N\n0.447615 0.895230 0.250000 N\n0.202222 0.404443 0.098989 N\n0.202222 0.404443 0.401011 N\n0.595563 0.797781 0.098989 N\n",
"nsites": 76,
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],
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"density": 2.4235834540950703,
"density_atomic": 0.0873471069520764,
"volume": 870.0917826814565,
"volume_molar": 6.894493670298765,
"formula_full": "Cr4 H48 I6 N18",
"formula_reduced": "Cr2H24(IN3)3",
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},
{
"id": "jvasp-12044",
"created_at": "2022-09-04T14:38:09.297638Z",
"updated_at": "2022-09-04T14:38:09.297648Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.557479 -0.000030 4.075318\n-0.029903 6.030124 18.282447\n-0.014930 -0.000027 9.141231\nCr H O\n4 4 8\ndirect\n0.011738 0.000209 0.992496 Cr\n0.011737 0.249790 0.993333 Cr\n0.988264 0.500209 0.006668 Cr\n0.988264 0.749790 0.007506 Cr\n0.489947 0.250666 0.484882 H\n0.510054 0.499333 0.515120 H\n0.510057 0.750664 0.512458 H\n0.489946 0.999334 0.487545 H\n0.596926 0.001276 0.590691 O\n0.410812 0.251776 0.403657 O\n0.596928 0.248715 0.595814 O\n0.403074 0.501284 0.404188 O\n0.589190 0.498223 0.596345 O\n0.403075 0.748723 0.409311 O\n0.589191 0.751768 0.589255 O\n0.410811 0.998231 0.410747 O\n",
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"density": 3.994540362364856,
"density_atomic": 0.11319943823983154,
"volume": 141.34345760710738,
"volume_molar": 5.319938732594335,
"formula_full": "Cr4 H4 O8",
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},
{
"id": "jvasp-51014",
"created_at": "2022-09-04T14:37:13.186958Z",
"updated_at": "2022-09-04T14:37:13.186977Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.999833 -0.000000 0.000000\n-0.000000 4.460683 0.000000\n0.000000 0.000000 9.852055\nCr H O\n4 4 8\ndirect\n0.250000 0.543954 0.639831 Cr\n0.250000 0.956045 0.139831 Cr\n0.749999 0.456046 0.360169 Cr\n0.749999 0.043954 0.860169 Cr\n0.250000 0.920423 0.405663 H\n0.250000 0.579576 0.905663 H\n0.749999 0.079576 0.594336 H\n0.749999 0.420423 0.094337 H\n0.250000 0.196641 0.306225 O\n0.250000 0.303359 0.806225 O\n0.749999 0.803358 0.693774 O\n0.749999 0.696641 0.193775 O\n0.250000 0.706107 0.443620 O\n0.250000 0.793892 0.943620 O\n0.749999 0.293892 0.556379 O\n0.749999 0.206107 0.056380 O\n",
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"formula_full": "Cr4 H4 O8",
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}
]
}