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{
"id": "jvasp-106859",
"created_at": "2022-09-04T14:36:57.044103Z",
"updated_at": "2022-09-04T14:36:57.044112Z",
"structure_string": "Cr2 Hg1 S4\n1.0\n8.207345 -0.165616 0.776068\n7.704049 2.834707 0.776068\n-0.424652 -0.071234 5.520727\nCr Hg S\n2 1 4\ndirect\n0.755063 0.755062 0.197579 Cr\n0.244937 0.244939 0.802423 Cr\n0.500000 0.500001 0.500001 Hg\n0.350117 0.350117 0.065940 S\n0.649883 0.649884 0.934061 S\n0.823638 0.823638 0.571456 S\n0.176362 0.176363 0.428545 S\n",
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{
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"updated_at": "2022-09-04T14:37:37.308308Z",
"structure_string": "Cr4 Hg2 S8\n1.0\n6.197758 0.000000 3.578278\n2.065919 5.843303 3.578278\n-0.000000 -0.000000 7.156555\nCr Hg S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Hg\n0.875000 0.875000 0.875000 Hg\n0.732500 0.732499 0.732500 S\n0.267500 0.267500 0.697499 S\n0.267501 0.697499 0.267500 S\n0.697499 0.267500 0.267500 S\n0.732500 0.302501 0.732499 S\n0.302501 0.732499 0.732500 S\n0.267500 0.267500 0.267500 S\n0.732500 0.732499 0.302501 S\n",
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"spacegroup": 227
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{
"id": "jvasp-12620",
"created_at": "2022-09-04T14:37:08.528867Z",
"updated_at": "2022-09-04T14:37:08.528892Z",
"structure_string": "Cr4 Hg2 O8\n1.0\n5.358421 0.000000 3.093685\n1.786140 5.051967 3.093685\n0.000000 0.000000 6.187371\nCr Hg O\n4 2 8\ndirect\n-0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.000000 Cr\n-0.000000 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.625000 0.625000 0.625001 Hg\n0.375000 0.375000 0.375000 Hg\n0.771713 0.771714 0.771715 O\n0.228286 0.228286 0.815141 O\n0.228286 0.815141 0.228287 O\n0.815141 0.228286 0.228287 O\n0.771714 0.184859 0.771714 O\n0.184859 0.771714 0.771714 O\n0.228286 0.228286 0.228287 O\n0.771713 0.771714 0.184860 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 7.308144543944377,
"density_atomic": 0.08358426752439428,
"volume": 167.4956354186398,
"volume_molar": 7.2048735226906455,
"formula_full": "Cr4 Hg2 O8",
"formula_reduced": "Cr2HgO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.6329833428571434,
"spacegroup": 227
},
{
"id": "jvasp-88529",
"created_at": "2022-09-04T14:38:06.959814Z",
"updated_at": "2022-09-04T14:38:06.959844Z",
"structure_string": "Cr4 Hg4 H4 O18\n1.0\n5.148457 2.604528 -3.110551\n-5.148457 2.604528 3.110551\n-0.033731 0.000000 14.882498\nCr Hg H O\n4 4 4 18\ndirect\n0.758226 0.357150 0.599084 Cr\n0.357150 0.758226 0.900917 Cr\n0.241774 0.642850 0.400917 Cr\n0.642850 0.241774 0.099083 Cr\n0.968861 0.972572 0.624776 Hg\n0.972572 0.968861 0.875224 Hg\n0.031140 0.027429 0.375224 Hg\n0.027429 0.031139 0.124776 Hg\n0.591967 0.443190 0.290752 H\n0.443190 0.591967 0.209248 H\n0.408034 0.556810 0.709248 H\n0.556810 0.408034 0.790752 H\n0.729672 0.426678 0.986790 O\n0.426678 0.729672 0.513210 O\n0.270329 0.573323 0.013210 O\n0.573323 0.270329 0.486790 O\n0.274690 0.030876 0.074522 O\n0.030876 0.274690 0.425478 O\n0.725311 0.969125 0.925478 O\n0.969125 0.725310 0.574522 O\n0.017892 0.750228 0.336197 O\n0.457391 0.792197 0.329815 O\n0.207804 0.542610 0.829815 O\n0.542610 0.207804 0.670185 O\n0.750228 0.017892 0.163803 O\n0.599024 0.599024 0.750000 O\n0.249773 0.982108 0.836198 O\n0.982109 0.249773 0.663803 O\n0.792197 0.457391 0.170185 O\n0.400977 0.400976 0.250000 O\n",
"nsites": 30,
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"elements": [
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"H",
"O"
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"density": 5.425816380748107,
"density_atomic": 0.07526696654632457,
"volume": 398.58122861289877,
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"formula_full": "Cr4 Hg4 H4 O18",
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{
"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",
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"density": 2.4235834540950703,
"density_atomic": 0.0873471069520764,
"volume": 870.0917826814565,
"volume_molar": 6.894493670298765,
"formula_full": "Cr4 H48 I6 N18",
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{
"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",
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"volume": 89.93832840868758,
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"formula_full": "Cr4 Ge2 C2",
"formula_reduced": "Cr2GeC",
"formula_anonymous": "ABC2",
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"spacegroup": 194
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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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},
{
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"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",
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{
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"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",
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{
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"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",
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{
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"updated_at": "2022-09-04T14:37:54.715963Z",
"structure_string": "Cr2 Fe1 Te4\n1.0\n0.000000 4.028170 0.000000\n-0.098139 0.000000 6.902067\n5.883595 -2.014085 -3.369096\nCr Fe Te\n2 1 4\ndirect\n0.251459 0.265134 0.502918 Cr\n0.748539 0.734865 0.497081 Cr\n0.000000 0.000000 0.000000 Fe\n0.119947 0.456630 0.239893 Te\n0.880051 0.543370 0.760106 Te\n0.374178 0.040737 0.748357 Te\n0.625821 0.959262 0.251642 Te\n",
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"spacegroup": 12
},
{
"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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"density": 4.53341904439461,
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"formula_full": "Cr4 Fe2 Se2 S6",
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}
]
}