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{
"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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{
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"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",
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"volume": 258.37980089420256,
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"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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"density_atomic": 0.04432966038333518,
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"formula_full": "Cr4 In1 Ag1 Se8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"id": "jvasp-91443",
"created_at": "2022-09-04T14:35:55.484685Z",
"updated_at": "2022-09-04T14:35:55.484714Z",
"structure_string": "Cr2 Hg10 S4 O10\n1.0\n6.997311 -0.090348 1.190284\n2.761220 7.781214 0.961021\n0.039141 -0.051124 9.441239\nCr Hg S O\n2 10 4 10\ndirect\n0.411399 0.626473 0.703428 Cr\n0.588601 0.373527 0.296571 Cr\n0.856510 0.436388 0.914684 Hg\n0.143490 0.563612 0.085316 Hg\n0.624153 0.718549 0.029789 Hg\n0.375847 0.281451 0.970211 Hg\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.197125 0.824971 0.352220 Hg\n0.802875 0.175028 0.647780 Hg\n0.670595 0.887588 0.351921 Hg\n0.329405 0.112411 0.648079 Hg\n0.095200 0.199516 0.473925 S\n0.904800 0.800484 0.526075 S\n0.421175 0.954799 0.191153 S\n0.578824 0.045201 0.808847 S\n0.393746 0.779821 0.570075 O\n0.259324 0.515804 0.695030 O\n0.740676 0.484196 0.304969 O\n0.651601 0.491162 0.692855 O\n0.348398 0.508838 0.307144 O\n0.350153 0.718312 0.860877 O\n0.649846 0.281687 0.139123 O\n0.022742 0.183046 0.842978 O\n0.977258 0.816954 0.157021 O\n0.606254 0.220178 0.429925 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.050366345572993625,
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"formula_full": "Cr2 Hg10 S4 O10",
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"formula_anonymous": "AB2C5D5",
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"spacegroup": 2
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{
"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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"density": 5.425816380748107,
"density_atomic": 0.07526696654632457,
"volume": 398.58122861289877,
"volume_molar": 8.00104087666872,
"formula_full": "Cr4 Hg4 H4 O18",
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"formula_anonymous": "A2B2C2D9",
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},
{
"id": "jvasp-33662",
"created_at": "2022-09-04T14:36:52.254497Z",
"updated_at": "2022-09-04T14:36:52.254735Z",
"structure_string": "Cr2 H12 S2 O14\n1.0\n2.785650 6.664665 -0.305382\n-2.785650 6.664665 0.305382\n0.071321 0.000000 7.461603\nCr H S O\n2 12 2 14\ndirect\n0.865252 0.863709 0.504109 Cr\n0.136292 0.134748 0.004109 Cr\n0.019521 0.186479 0.645894 H\n0.813522 0.980480 0.145894 H\n0.959673 0.434752 0.708114 H\n0.565249 0.040328 0.208114 H\n0.507692 0.877307 0.779159 H\n0.122694 0.492309 0.279160 H\n0.619664 0.711848 0.974724 H\n0.288153 0.380337 0.474724 H\n0.718690 0.444991 0.214295 H\n0.555009 0.281311 0.714295 H\n0.636802 0.415257 0.021581 H\n0.584743 0.363199 0.521581 H\n0.147455 0.620103 0.925037 S\n0.379897 0.852546 0.425038 S\n0.540419 0.576773 0.391869 O\n0.423228 0.459582 0.891869 O\n0.334128 0.996737 0.251328 O\n0.003264 0.665873 0.751327 O\n0.129714 0.967795 0.490057 O\n0.032206 0.870286 0.990056 O\n0.521526 0.874421 0.555961 O\n0.125580 0.478475 0.055961 O\n0.701241 0.035003 0.246904 O\n0.964998 0.298760 0.746904 O\n0.109287 0.505549 0.412084 O\n0.494451 0.890714 0.912084 O\n0.592705 0.232444 0.587382 O\n0.767557 0.407295 0.087382 O\n",
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"density_atomic": 0.10816815118256108,
"volume": 277.3459624854586,
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"formula_full": "Cr2 H12 S2 O14",
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"spacegroup": 9
},
{
"id": "jvasp-89850",
"created_at": "2022-09-04T14:35:45.354438Z",
"updated_at": "2022-09-04T14:35:45.354460Z",
"structure_string": "Cr2 H16 N4 O8\n1.0\n5.557236 3.177008 -2.622049\n-5.557236 3.177008 2.622049\n-0.002215 0.000000 7.691763\nCr H N O\n2 16 4 8\ndirect\n0.827214 0.172787 0.785957 Cr\n0.172786 0.827214 0.214042 Cr\n0.918384 0.343647 0.195745 H\n0.656353 0.081617 0.195745 H\n0.081617 0.656354 0.804254 H\n0.858870 0.141130 0.410330 H\n0.141130 0.858871 0.589669 H\n0.920103 0.079898 0.249483 H\n0.079897 0.920103 0.750517 H\n0.343647 0.918384 0.804254 H\n0.393178 0.341876 0.179903 H\n0.341876 0.393179 0.820096 H\n0.606822 0.658125 0.820096 H\n0.588693 0.411308 0.394358 H\n0.411307 0.588693 0.605642 H\n0.436965 0.563036 0.264761 H\n0.563036 0.436965 0.735238 H\n0.658125 0.606822 0.179903 H\n0.839492 0.160508 0.263441 N\n0.160508 0.839493 0.736558 N\n0.519116 0.480885 0.253876 N\n0.480885 0.519116 0.746124 N\n0.927615 0.644956 0.078717 O\n0.680734 0.319267 0.641064 O\n0.319266 0.680734 0.358935 O\n0.909030 0.090971 0.660717 O\n0.090970 0.909030 0.339282 O\n0.072386 0.355045 0.921283 O\n0.644956 0.927615 0.921283 O\n0.355044 0.072386 0.078717 O\n",
"nsites": 30,
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"elements": [
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"formula_full": "Cr2 H16 N4 O8",
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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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"elements": [
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],
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"density": 2.4235834540950703,
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"formula_full": "Cr4 H48 I6 N18",
"formula_reduced": "Cr2H24(IN3)3",
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},
{
"id": "jvasp-106104",
"created_at": "2022-09-04T14:36:17.078759Z",
"updated_at": "2022-09-04T14:36:17.078790Z",
"structure_string": "Cr3 Ga1 Fe3 As2\n1.0\n3.787247 0.000000 0.000000\n0.000000 5.207752 -3.007708\n0.000000 0.000854 6.013860\nCr Ga Fe As\n3 1 3 2\ndirect\n0.500000 0.575933 -0.000000 Cr\n0.500000 0.424095 0.424120 Cr\n0.500000 0.999974 0.575878 Cr\n0.500000 0.000023 -0.000000 Ga\n0.000000 0.242517 -0.000000 Fe\n0.000000 0.757476 0.757497 Fe\n0.000000 0.999978 0.242502 Fe\n0.000000 0.333314 0.666666 As\n0.000000 0.666648 0.333333 As\n",
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},
{
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"created_at": "2022-09-04T14:38:47.127816Z",
"updated_at": "2022-09-04T14:38:47.127842Z",
"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",
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{
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"created_at": "2022-09-04T14:38:39.880559Z",
"updated_at": "2022-09-04T14:38:39.880626Z",
"structure_string": "Cr3 Fe3 Si1 As2\n1.0\n6.013255 -0.000000 0.000000\n-3.006627 5.207633 -0.000000\n0.000000 -0.000000 3.636886\nCr Fe Si As\n3 3 1 2\ndirect\n0.411389 0.411388 0.500001 Cr\n0.588612 0.000000 0.500001 Cr\n-0.000000 0.588611 0.500001 Cr\n0.758246 0.758246 0.000000 Fe\n0.241754 0.000000 0.000000 Fe\n-0.000000 0.241754 0.000000 Fe\n0.000000 0.000000 0.500001 Si\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Si",
"As"
],
"chemical_system": "As-Cr-Fe-Si",
"density": 7.311370392174935,
"density_atomic": 0.07902469528260082,
"volume": 113.88844927291437,
"volume_molar": 7.620580805106777,
"formula_full": "Cr3 Fe3 Si1 As2",
"formula_reduced": "Cr3Fe3SiAs2",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 4.251702311111112,
"spacegroup": 189
},
{
"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",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Se",
"S"
],
"chemical_system": "Cr-Fe-S-Se",
"density": 4.53341904439461,
"density_atomic": 0.05704795912618427,
"volume": 245.40755207444718,
"volume_molar": 10.55627730113822,
"formula_full": "Cr4 Fe2 Se2 S6",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 3.1965933809523808,
"spacegroup": 44
}
]
}