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{
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"structure_string": "Sr6 Y2 Rh2 O12\n1.0\n6.814586 0.004959 -0.239881\n-0.248648 6.810050 -0.239881\n0.004778 0.004959 6.818805\nSr Y Rh O\n6 2 2 12\ndirect\n0.250000 0.619773 0.880226 Sr\n0.380227 0.119773 0.750000 Sr\n0.750000 0.380227 0.119773 Sr\n0.119773 0.750000 0.380227 Sr\n0.619773 0.880227 0.250000 Sr\n0.880227 0.250000 0.619773 Sr\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.089662 0.292131 0.955910 O\n0.792132 0.589662 0.455911 O\n0.544089 0.207869 0.410338 O\n0.410338 0.544089 0.207869 O\n0.207869 0.410338 0.544089 O\n0.707869 0.044089 0.910338 O\n0.910339 0.707869 0.044089 O\n0.044089 0.910338 0.707868 O\n0.455911 0.792131 0.589661 O\n0.589662 0.455911 0.792131 O\n0.955912 0.089662 0.292131 O\n0.292131 0.955911 0.089662 O\n",
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{
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"structure_string": "Sm6 Ga2 Co2 S14\n1.0\n9.654666 0.000000 0.000000\n-4.827334 8.361186 0.000000\n0.000000 -0.000000 6.212976\nSm Ga Co S\n6 2 2 14\ndirect\n0.163733 0.374761 0.826259 Sm\n0.211029 0.836268 0.826259 Sm\n0.625240 0.788972 0.826259 Sm\n0.836268 0.625240 0.326258 Sm\n0.788972 0.163732 0.326258 Sm\n0.374761 0.211028 0.326258 Sm\n0.666667 0.333334 0.901426 Ga\n0.333334 0.666667 0.401426 Ga\n0.000000 0.000000 0.490228 Co\n0.000000 0.000000 -0.009773 Co\n0.123775 0.900852 0.235067 S\n0.900852 0.777078 0.735067 S\n0.222923 0.123774 0.735067 S\n0.876226 0.099149 0.735067 S\n0.333334 0.666667 0.038349 S\n0.666667 0.333334 0.538349 S\n0.083706 0.558708 0.548996 S\n0.916295 0.441293 0.048996 S\n0.558708 0.475002 0.048996 S\n0.475003 0.916295 0.548996 S\n0.777078 0.876226 0.235067 S\n0.441293 0.524998 0.548996 S\n0.524998 0.083705 0.048996 S\n0.099149 0.222923 0.235067 S\n",
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{
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"updated_at": "2022-09-04T14:38:32.134008Z",
"structure_string": "K2 Na4 Au2 O4\n1.0\n3.946796 0.000000 0.000000\n0.000000 5.493779 0.000000\n0.000000 -0.000000 9.994018\nK Na Au O\n2 4 2 4\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.902166 0.233243 Na\n0.500000 0.097835 0.766757 Na\n0.000000 0.402165 0.266757 Na\n0.000000 0.597835 0.733243 Na\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.751457 0.648427 O\n0.000000 0.251457 0.851573 O\n0.000000 0.748544 0.148427 O\n0.500000 0.248544 0.351573 O\n",
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{
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"structure_string": "Rb2 Al2 Si6 O16\n1.0\n7.741951 -0.049935 1.952633\n-3.639965 6.833078 1.952633\n0.021079 0.034856 7.200275\nRb Al Si O\n2 2 6 16\ndirect\n0.286071 0.297962 0.855782 Rb\n0.702038 0.713929 0.144216 Rb\n0.596503 0.834180 0.659533 Al\n0.165820 0.403497 0.340465 Al\n0.800305 0.178731 0.224552 Si\n0.196872 0.811883 0.780146 Si\n0.188117 0.803128 0.219853 Si\n0.400199 0.160070 0.341978 Si\n0.839929 0.599801 0.658020 Si\n0.821269 0.199695 0.775447 Si\n0.968451 0.705885 0.405529 O\n0.337795 0.713977 0.748267 O\n0.738212 0.360015 0.733351 O\n0.353089 0.339604 0.279243 O\n0.660396 0.646911 0.720756 O\n0.706808 0.957582 0.391401 O\n0.294115 0.031548 0.594470 O\n0.326459 0.019179 0.215768 O\n0.152168 0.847832 -0.000000 O\n0.842345 0.157654 -0.000000 O\n0.007576 0.333790 0.213792 O\n0.286023 0.662205 0.251732 O\n0.980820 0.673541 0.784231 O\n0.666210 -0.007576 0.786207 O\n0.042418 0.293191 0.608597 O\n0.639985 0.261788 0.266648 O\n",
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{
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"structure_string": "Ba2 U1 Be1 O6\n1.0\n5.016807 -0.000000 2.896455\n1.672269 4.729891 2.896455\n0.000000 -0.000000 5.792910\nBa U Be O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.500000 0.500000 0.499999 U\n0.000000 0.000000 0.000000 Be\n0.757476 0.242524 0.242523 O\n0.242524 0.757476 0.757475 O\n0.242524 0.757476 0.242523 O\n0.757476 0.242524 0.757475 O\n0.242524 0.242524 0.757475 O\n0.757477 0.757476 0.242523 O\n",
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{
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"created_at": "2022-09-04T14:36:39.261664Z",
"updated_at": "2022-09-04T14:36:39.261689Z",
"structure_string": "Nd1 Al3 B4 O12\n1.0\n5.773030 -0.003831 -1.467945\n-1.887029 5.455916 -1.467945\n-0.002730 -0.003831 5.956739\nNd Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.556147 0.443854 Al\n0.443854 0.000000 0.556146 Al\n0.556146 0.443854 -0.000001 Al\n0.058501 0.500001 0.941499 B\n0.500000 0.500001 0.499999 B\n0.941499 0.058501 0.499999 B\n0.500000 0.941500 0.058500 B\n0.774153 0.027788 0.620819 O\n0.620819 0.774154 0.027786 O\n0.027788 0.620820 0.774153 O\n0.351603 0.648398 0.499999 O\n0.648397 0.500001 0.351602 O\n0.089938 0.910063 0.499999 O\n0.500000 0.089938 0.910062 O\n0.910062 0.500001 0.089937 O\n0.972213 0.225848 0.379180 O\n0.379181 0.972213 0.225846 O\n0.225847 0.379181 0.972212 O\n0.500000 0.351604 0.648396 O\n",
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{
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"structure_string": "Ca2 H24 I4 O28\n1.0\n8.672033 2.765854 -5.028183\n-8.672033 2.765854 5.028183\n-0.040495 0.000000 11.356444\nCa H I O\n2 24 4 28\ndirect\n0.567727 0.567727 0.750000 Ca\n0.432272 0.432272 0.250000 Ca\n0.956199 0.888677 0.155070 H\n0.111321 0.043800 0.655070 H\n0.043800 0.111322 0.844929 H\n0.621828 0.784418 0.350149 H\n0.784418 0.621828 0.149851 H\n0.378170 0.215581 0.649851 H\n0.215580 0.378171 0.850148 H\n0.355623 0.119393 0.171281 H\n0.119393 0.355623 0.328719 H\n0.644375 0.880606 0.828719 H\n0.880606 0.644376 0.671280 H\n0.281369 0.211243 0.035669 H\n0.211243 0.281369 0.464331 H\n0.718630 0.788756 0.964331 H\n0.788755 0.718630 0.535668 H\n0.852362 0.516043 0.483301 H\n0.516043 0.852362 0.016698 H\n0.147636 0.483956 0.516698 H\n0.483955 0.147637 0.983301 H\n0.159751 0.643204 0.690166 H\n0.643204 0.159751 0.809833 H\n0.840247 0.356795 0.309833 H\n0.356795 0.840248 0.190167 H\n0.888677 0.956199 0.344929 H\n0.415150 0.059410 0.521834 I\n0.059410 0.415151 0.978165 I\n0.940589 0.584848 0.021835 I\n0.584848 0.940589 0.478165 I\n0.775523 0.715525 0.138972 O\n0.284474 0.224476 0.638971 O\n0.224476 0.284474 0.861028 O\n0.297209 0.172207 0.137306 O\n0.172207 0.297209 0.362694 O\n0.702789 0.827792 0.862693 O\n0.827791 0.702790 0.637306 O\n0.362418 0.936713 0.385658 O\n0.936713 0.362418 0.114342 O\n0.637580 0.063286 0.614342 O\n0.063285 0.637581 0.885657 O\n0.685151 0.402268 0.420754 O\n0.402268 0.685151 0.079246 O\n0.597730 0.314848 0.920753 O\n0.120836 0.704091 0.597103 O\n0.704091 0.120837 0.902896 O\n0.879162 0.295908 0.402896 O\n0.295908 0.879162 0.097103 O\n0.522223 0.183058 0.665536 O\n0.183057 0.522223 0.834464 O\n0.477776 0.816941 0.334464 O\n0.816941 0.477776 0.165536 O\n0.203094 0.038336 0.406469 O\n0.038336 0.203094 0.093531 O\n0.796904 0.961663 0.593530 O\n0.961662 0.796905 0.906469 O\n0.314847 0.597731 0.579246 O\n0.715525 0.775523 0.361028 O\n",
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{
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"structure_string": "H10 C14 N2 O4\n1.0\n3.542320 -0.090350 0.292810\n-0.139170 7.615961 3.000743\n-0.193452 -0.082865 10.284317\nH C N O\n10 14 2 4\ndirect\n0.683043 0.763915 0.633073 H\n0.730008 0.088810 0.978238 H\n0.248617 0.702506 0.810716 H\n0.248611 0.202508 0.310714 H\n0.307818 0.525765 0.656080 H\n0.730013 0.588810 0.478238 H\n0.959401 0.556271 0.293192 H\n0.959382 0.056273 0.793190 H\n0.683046 0.263913 0.133074 H\n0.307823 0.025765 0.156080 H\n0.069908 0.211626 0.593599 C\n0.846574 0.222500 0.942562 C\n0.846578 0.722500 0.442562 C\n0.817850 0.318879 0.028037 C\n0.817849 0.818881 0.528036 C\n0.069917 0.711623 0.093601 C\n0.027427 0.296149 0.808171 C\n0.965490 0.990353 0.481021 C\n0.965496 0.490351 0.981023 C\n0.171820 0.468424 0.760674 C\n0.171823 0.968424 0.260674 C\n0.138531 0.567948 0.847018 C\n0.138528 0.067949 0.347017 C\n0.027433 0.796149 0.308171 C\n0.045212 0.181540 0.733392 N\n0.045225 0.681538 0.233394 N\n0.199353 0.341056 0.496278 O\n0.905793 0.063295 0.583667 O\n0.905808 0.563291 0.083670 O\n0.199355 0.841054 0.996278 O\n",
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{
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"updated_at": "2022-09-04T14:36:09.125694Z",
"structure_string": "Ba2 U1 Fe1 O6\n1.0\n5.050130 -0.000000 2.915694\n1.683377 4.761308 2.915694\n-0.000000 -0.000000 5.831388\nBa U Fe O\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.499999 U\n0.000000 0.000000 0.000000 Fe\n0.241244 0.241244 0.758756 O\n0.241245 0.758756 0.758755 O\n0.758756 0.241244 0.241244 O\n0.241245 0.758756 0.241243 O\n0.758756 0.241244 0.758755 O\n0.758756 0.758756 0.241243 O\n",
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{
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"created_at": "2022-09-04T14:36:39.132129Z",
"updated_at": "2022-09-04T14:36:39.132163Z",
"structure_string": "Cu1 H4 O2 F2\n1.0\n3.151833 -0.621793 -0.883308\n-1.476247 5.120982 -0.302551\n-0.862004 0.336326 5.257294\nCu H O F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.992290 0.229803 0.554276 H\n0.992289 0.554277 0.229801 H\n0.007709 0.770198 0.445723 H\n0.007710 0.445724 0.770198 H\n-0.000000 0.739424 0.260575 O\n0.000001 0.260576 0.739424 O\n0.052244 0.762674 0.762674 F\n0.947755 0.237327 0.237326 F\n",
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{
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"created_at": "2022-09-04T14:36:10.939061Z",
"updated_at": "2022-09-04T14:36:10.939070Z",
"structure_string": "K2 In1 Sb1 Br6\n1.0\n7.080973 -0.000000 4.088202\n2.360324 6.676005 4.088202\n-0.000000 -0.000000 8.176403\nK In Sb Br\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.757011 0.242989 0.242989 Br\n0.242989 0.242989 0.757011 Br\n0.242988 0.757012 0.757011 Br\n0.242988 0.757012 0.242989 Br\n0.757011 0.242989 0.757011 Br\n0.757010 0.757012 0.242989 Br\n",
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{
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"created_at": "2022-09-04T14:36:31.658294Z",
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"structure_string": "Rb2 Tl1 Ga1 I6\n1.0\n7.383118 -0.000000 4.262645\n2.461040 6.960870 4.262645\n0.000000 0.000000 8.525290\nRb Tl Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.766953 0.233047 0.233047 I\n0.233047 0.233047 0.766953 I\n0.233047 0.766953 0.766954 I\n0.233047 0.766953 0.233047 I\n0.766953 0.233047 0.766954 I\n0.766954 0.766953 0.233047 I\n",
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],
"chemical_system": "Ga-I-Rb-Tl",
"density": 4.5724890097720925,
"density_atomic": 0.022823776525193684,
"volume": 438.13958610055835,
"volume_molar": 26.38538260025702,
"formula_full": "Rb2 Tl1 Ga1 I6",
"formula_reduced": "Rb2TlGaI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}