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{
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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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],
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"density": 7.308144543944377,
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"formula_anonymous": "AB2C4",
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{
"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",
"nsites": 14,
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"elements": [
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"Hg",
"S"
],
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"density": 5.546405962646033,
"density_atomic": 0.05401706719328736,
"volume": 259.1773438921498,
"volume_molar": 11.14858890515323,
"formula_full": "Cr4 Hg2 S8",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"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,
"nelements": 3,
"elements": [
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"Hg",
"Se"
],
"chemical_system": "Cr-Hg-Se",
"density": 6.4393866011214245,
"density_atomic": 0.04375282633888446,
"volume": 319.9793286852826,
"volume_molar": 13.764003983093412,
"formula_full": "Cr4 Hg2 Se8",
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"formula_anonymous": "AB2C4",
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"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,
"nelements": 4,
"elements": [
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],
"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-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,
"nelements": 4,
"elements": [
"Cr",
"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",
"formula_reduced": "Cr4InAgSe8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.570563125952382,
"spacegroup": 216
},
{
"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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"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",
"formula_reduced": "Cr4InCuS8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.901205715714286,
"spacegroup": 160
},
{
"id": "jvasp-23483",
"created_at": "2022-09-04T14:37:32.900272Z",
"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",
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"elements": [
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],
"chemical_system": "Cr-Cu-In-Se",
"density": 6.10965944276973,
"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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"spacegroup": 216
},
{
"id": "jvasp-36563",
"created_at": "2022-09-04T14:37:29.434852Z",
"updated_at": "2022-09-04T14:37:29.434862Z",
"structure_string": "Cr4 N8\n1.0\n4.749205 0.000000 -0.000000\n0.000000 4.749205 0.000000\n0.000000 -0.000000 4.749205\nCr N\n4 8\ndirect\n0.499999 0.499999 0.000000 Cr\n0.499999 0.000000 0.499999 Cr\n0.000000 0.499999 0.499999 Cr\n0.000000 0.000000 0.000000 Cr\n0.082457 0.917542 0.417543 N\n0.917542 0.417543 0.082457 N\n0.417543 0.082457 0.917542 N\n0.582456 0.582456 0.582456 N\n0.917542 0.082457 0.582456 N\n0.082457 0.582456 0.917542 N\n0.582456 0.917542 0.082457 N\n0.417543 0.417543 0.417543 N\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-N",
"density": 4.9612132637801585,
"density_atomic": 0.11202591426713586,
"volume": 107.1180724433538,
"volume_molar": 5.375667584947947,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
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"energy_above_hull": 4.451091299999999,
"spacegroup": 205
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{
"id": "jvasp-36567",
"created_at": "2022-09-04T14:37:28.287608Z",
"updated_at": "2022-09-04T14:37:28.287621Z",
"structure_string": "Cr4 N8\n1.0\n0.000000 4.652210 -0.014796\n4.570515 0.000000 0.000000\n0.000000 -3.622577 -7.339661\nCr N\n4 8\ndirect\n0.010568 0.488966 0.489594 Cr\n0.010568 0.511033 0.989594 Cr\n0.307311 0.122638 0.869196 Cr\n0.307311 0.877361 0.369196 Cr\n0.302814 0.255478 0.077063 N\n0.302814 0.744521 0.577063 N\n0.656855 0.266940 0.893986 N\n0.656855 0.733059 0.393986 N\n0.146905 0.226180 0.388982 N\n0.146904 0.773819 0.888982 N\n0.022914 0.294903 0.676369 N\n0.022915 0.705096 0.176369 N\n",
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"density": 3.3999223740046087,
"density_atomic": 0.07677142507978968,
"volume": 156.30815746260046,
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"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
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"spacegroup": 7
},
{
"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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"elements": [
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"density": 4.554874495509055,
"density_atomic": 0.1028506441068952,
"volume": 116.67403840007171,
"volume_molar": 5.855229019023975,
"formula_full": "Cr4 N8",
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"spacegroup": 60
},
{
"id": "jvasp-36568",
"created_at": "2022-09-04T14:37:29.522563Z",
"updated_at": "2022-09-04T14:37:29.522580Z",
"structure_string": "Cr4 N8\n1.0\n0.000000 4.580737 0.019937\n4.567463 0.000000 0.000000\n0.000000 -0.847030 -8.082959\nCr N\n4 8\ndirect\n0.169962 0.016534 0.681163 Cr\n0.830039 0.016534 0.318837 Cr\n0.405867 0.419046 0.189226 Cr\n0.594133 0.419046 0.810774 Cr\n0.079267 0.245511 0.214363 N\n0.920734 0.245511 0.785637 N\n0.500000 0.301024 -0.000000 N\n0.392089 0.272928 0.623829 N\n0.607912 0.272928 0.376171 N\n0.000000 0.863077 0.500000 N\n0.572295 0.760768 0.217526 N\n0.427706 0.760768 0.782474 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.143894741014987,
"density_atomic": 0.07099023242824476,
"volume": 169.03733921605786,
"volume_molar": 8.48305542045807,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy_above_hull": 4.559197966666666,
"spacegroup": 3
},
{
"id": "jvasp-36576",
"created_at": "2022-09-04T14:37:30.662145Z",
"updated_at": "2022-09-04T14:37:30.662163Z",
"structure_string": "Cr4 N8\n1.0\n-4.898412 -0.023968 -0.031758\n1.710337 4.742414 0.023461\n-0.094474 -1.383794 -6.694430\nCr N\n4 8\ndirect\n0.207515 0.110261 0.909093 Cr\n0.297372 0.007705 0.478925 Cr\n0.509348 0.645886 0.806055 Cr\n0.787280 0.420261 0.191690 Cr\n0.232091 0.266995 0.674431 N\n0.422369 0.798368 0.573305 N\n0.981140 0.748793 0.318485 N\n0.859969 0.826327 0.788107 N\n0.045151 0.239880 0.096457 N\n0.588512 0.427462 0.983748 N\n0.358615 0.851970 0.964838 N\n0.575345 0.215891 0.348799 N\n",
"nsites": 12,
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"elements": [
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"volume": 155.14113424261168,
"volume_molar": 7.7856812339588615,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy_above_hull": 4.509337966666665,
"spacegroup": 1
}
]
}