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{
"id": "jvasp-36574",
"created_at": "2022-09-04T14:37:30.354610Z",
"updated_at": "2022-09-04T14:37:30.354629Z",
"structure_string": "Cr4 N8\n1.0\n0.000000 0.000000 -5.656141\n-1.064671 -6.945417 -2.828070\n-6.994716 0.668056 -2.828070\nCr N\n4 8\ndirect\n0.915110 0.928959 0.239003 Cr\n0.083072 0.071041 0.760998 Cr\n0.583072 0.260997 0.571042 Cr\n0.415110 0.739003 0.428959 Cr\n0.701707 0.797387 0.297060 N\n0.796154 0.202613 0.702941 N\n0.296154 0.202940 0.702613 N\n0.201707 0.797060 0.297387 N\n0.749122 0.125699 0.374301 N\n0.249121 0.874301 0.625699 N\n-0.000585 0.000000 0.000000 N\n0.499415 0.500000 0.500000 N\n",
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"density": 1.9061178811451873,
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"volume": 278.80521296890964,
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{
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"updated_at": "2022-09-04T14:37:32.900312Z",
"structure_string": "Cr4 In1 Cu1 Se8\n1.0\n6.334315 -0.000000 3.657119\n2.111439 5.972049 3.657119\n-0.000000 -0.000000 7.314236\nCr In Cu Se\n4 1 1 8\ndirect\n0.192874 0.602375 0.602375 Cr\n0.602376 0.602375 0.192874 Cr\n0.602376 0.192874 0.602375 Cr\n0.602376 0.602375 0.602375 Cr\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.377317 0.377316 0.377316 Se\n0.856589 0.430236 0.856589 Se\n0.856589 0.856588 0.430236 Se\n0.856589 0.856588 0.856589 Se\n0.868052 0.377316 0.377316 Se\n0.377317 0.868052 0.377316 Se\n0.430237 0.856588 0.856589 Se\n0.377317 0.377316 0.868052 Se\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.050598314194213456,
"volume": 276.6890601584721,
"volume_molar": 11.901860478760193,
"formula_full": "Cr4 In1 Cu1 Se8",
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"formula_anonymous": "ABC4D8",
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{
"id": "jvasp-112373",
"created_at": "2022-09-04T14:38:39.668629Z",
"updated_at": "2022-09-04T14:38:39.668637Z",
"structure_string": "Cr4 In1 Cu1 S8\n1.0\n6.181339 0.016893 3.744031\n2.117736 5.807273 3.744031\n0.024072 0.016893 7.226766\nCr In Cu S\n4 1 1 8\ndirect\n0.371769 0.371768 0.371769 Cr\n0.508390 0.996915 0.996917 Cr\n0.996917 0.996915 0.508389 Cr\n0.996917 0.508388 0.996917 Cr\n0.997103 0.997100 0.997102 In\n0.628720 0.628719 0.628720 Cu\n0.233131 0.744241 0.744243 S\n0.744243 0.744241 0.233130 S\n0.744243 0.233129 0.744243 S\n0.758824 0.758822 0.758824 S\n0.767673 0.255689 0.255690 S\n0.255690 0.255689 0.767673 S\n0.255691 0.767671 0.255690 S\n0.240700 0.240700 0.240700 S\n",
"nsites": 14,
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"elements": [
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"In",
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"S"
],
"chemical_system": "Cr-Cu-In-S",
"density": 4.131546232283624,
"density_atomic": 0.05418380210662252,
"volume": 258.37980089420256,
"volume_molar": 11.114282360897583,
"formula_full": "Cr4 In1 Cu1 S8",
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"spacegroup": 160
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{
"id": "jvasp-116706",
"created_at": "2022-09-04T14:38:43.998609Z",
"updated_at": "2022-09-04T14:38:43.998625Z",
"structure_string": "Cr4 In1 Ag1 Se8\n1.0\n6.619830 0.000000 3.821961\n2.206610 6.241236 3.821961\n-0.000000 -0.000000 7.643921\nCr In Ag Se\n4 1 1 8\ndirect\n0.379082 0.379082 0.379082 Cr\n0.379082 0.862754 0.379081 Cr\n0.862753 0.379082 0.379082 Cr\n0.379082 0.379082 0.862753 Cr\n0.000000 0.000000 0.000000 In\n0.750000 0.750001 0.750000 Ag\n0.140307 0.140307 0.140307 Se\n0.140307 0.579077 0.140307 Se\n0.579077 0.140307 0.140307 Se\n0.140307 0.140307 0.579077 Se\n0.610986 0.610986 0.610985 Se\n0.610986 0.167044 0.610985 Se\n0.167044 0.610986 0.610985 Se\n0.610986 0.610986 0.167044 Se\n",
"nsites": 14,
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"elements": [
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"In",
"Ag",
"Se"
],
"chemical_system": "Ag-Cr-In-Se",
"density": 5.585773655508156,
"density_atomic": 0.04432966038333518,
"volume": 315.81563853493924,
"volume_molar": 13.584901639047743,
"formula_full": "Cr4 In1 Ag1 Se8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"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"
],
"chemical_system": "Cr-H-Hg-O",
"density": 5.425816380748107,
"density_atomic": 0.07526696654632457,
"volume": 398.58122861289877,
"volume_molar": 8.00104087666872,
"formula_full": "Cr4 Hg4 H4 O18",
"formula_reduced": "Cr2Hg2H2O9",
"formula_anonymous": "A2B2C2D9",
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"spacegroup": 15
},
{
"id": "jvasp-21071",
"created_at": "2022-09-04T14:36:47.870350Z",
"updated_at": "2022-09-04T14:36:47.870366Z",
"structure_string": "Cr4 Hg2 Se8\n1.0\n6.648795 0.000000 3.838683\n2.216265 6.268544 3.838683\n0.000000 0.000000 7.677367\nCr Hg Se\n4 2 8\ndirect\n0.499999 0.500000 0.500000 Cr\n0.499999 0.500000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.874999 0.874999 0.875000 Hg\n0.125000 0.125000 0.125000 Hg\n0.733789 0.733789 0.733790 Se\n0.733789 0.733789 0.298632 Se\n0.266210 0.266210 0.266210 Se\n0.733789 0.298632 0.733790 Se\n0.298631 0.733789 0.733790 Se\n0.266210 0.701368 0.266210 Se\n0.701368 0.266210 0.266210 Se\n0.266210 0.266210 0.701369 Se\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cr-Hg-Se",
"density": 6.4393866011214245,
"density_atomic": 0.04375282633888446,
"volume": 319.9793286852826,
"volume_molar": 13.764003983093412,
"formula_full": "Cr4 Hg2 Se8",
"formula_reduced": "Cr2HgSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.139194695238096,
"spacegroup": 227
},
{
"id": "jvasp-22230",
"created_at": "2022-09-04T14:37:37.308283Z",
"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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"density": 5.546405962646033,
"density_atomic": 0.05401706719328736,
"volume": 259.1773438921498,
"volume_molar": 11.14858890515323,
"formula_full": "Cr4 Hg2 S8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4862470571428577,
"spacegroup": 227
},
{
"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",
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"density": 7.308144543944377,
"density_atomic": 0.08358426752439428,
"volume": 167.4956354186398,
"volume_molar": 7.2048735226906455,
"formula_full": "Cr4 Hg2 O8",
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"spacegroup": 227
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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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"elements": [
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"density_atomic": 0.12136535082492862,
"volume": 131.8333436293547,
"volume_molar": 4.961993451233895,
"formula_full": "Cr4 H4 O8",
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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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{
"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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"elements": [
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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",
"formula_anonymous": "A2B3C9D24",
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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",
"nsites": 8,
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"volume": 108.59154830617858,
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"formula_full": "Cr4 Ge4",
"formula_reduced": "CrGe",
"formula_anonymous": "AB",
"energy_above_hull": 1.8953166750000003,
"spacegroup": 198
}
]
}