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{
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{
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{
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"structure_string": "Nd6 Cu2 Ge2 S14\n1.0\n10.181208 -0.000000 0.000000\n-5.090604 8.817185 0.000000\n-0.000000 0.000000 5.851943\nNd Cu Ge S\n6 2 2 14\ndirect\n0.227972 0.870948 0.750536 Nd\n0.357023 0.227972 0.250537 Nd\n0.772028 0.129051 0.250537 Nd\n0.129051 0.357023 0.750536 Nd\n0.870949 0.642976 0.250537 Nd\n0.642977 0.772027 0.750536 Nd\n0.000000 0.000000 0.220472 Cu\n0.000000 0.000000 0.720471 Cu\n0.666667 0.333333 0.831794 Ge\n0.333333 0.666667 0.331794 Ge\n0.092610 0.254675 0.231981 S\n0.581544 0.479576 0.986608 S\n0.520424 0.101968 0.986608 S\n0.418456 0.520424 0.486609 S\n0.479576 0.898031 0.486609 S\n0.745326 0.837935 0.231981 S\n0.907390 0.745325 0.731981 S\n0.333333 0.666667 0.955054 S\n0.898032 0.418456 0.986608 S\n0.162065 0.907390 0.231981 S\n0.254675 0.162065 0.731981 S\n0.837935 0.092610 0.731981 S\n0.666667 0.333333 0.455054 S\n0.101969 0.581544 0.486609 S\n",
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{
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"structure_string": "Dy6 Al2 Co2 S14\n1.0\n4.732748 -8.197360 -0.000000\n4.732749 8.197359 -0.000000\n0.000000 0.000000 6.153461\nDy Al Co S\n6 2 2 14\ndirect\n0.159675 0.784632 0.774805 Dy\n0.624957 0.840325 0.774805 Dy\n0.215369 0.375043 0.774805 Dy\n0.840325 0.215369 0.274805 Dy\n0.375043 0.159675 0.274805 Dy\n0.784632 0.624957 0.274805 Dy\n0.333333 0.666667 0.347966 Al\n0.666667 0.333333 0.847966 Al\n0.000000 0.000000 0.935490 Co\n0.000000 0.000000 0.435490 Co\n0.914252 0.476998 0.000299 S\n0.523002 0.437253 0.000299 S\n0.562747 0.085748 0.000299 S\n0.085748 0.523002 0.500299 S\n0.476998 0.562747 0.500299 S\n0.437254 0.914252 0.500299 S\n0.773691 0.900587 0.180497 S\n0.226309 0.099414 0.680497 S\n0.900587 0.126895 0.680497 S\n0.126895 0.226309 0.180497 S\n0.333333 0.666667 0.985734 S\n0.099414 0.873105 0.180497 S\n0.873106 0.773691 0.680497 S\n0.666667 0.333333 0.485734 S\n",
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{
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"created_at": "2022-09-04T14:37:41.326924Z",
"updated_at": "2022-09-04T14:37:41.326943Z",
"structure_string": "Sm6 Cu2 Si2 S14\n1.0\n5.029732 -8.711752 0.000000\n5.029732 8.711752 -0.000000\n0.000000 -0.000000 5.735178\nSm Cu Si S\n6 2 2 14\ndirect\n0.769035 0.126344 0.750574 Sm\n0.873655 0.642691 0.750574 Sm\n0.230964 0.873655 0.250574 Sm\n0.126344 0.357309 0.250574 Sm\n0.357309 0.230964 0.750574 Sm\n0.642691 0.769035 0.250574 Sm\n0.000000 0.000000 0.721391 Cu\n0.000000 0.000000 0.221391 Cu\n0.333333 0.666667 0.836224 Si\n0.666667 0.333333 0.336224 Si\n0.165336 0.909458 0.733352 S\n0.744121 0.834663 0.733352 S\n0.108791 0.585342 0.982658 S\n0.666667 0.333333 0.967922 S\n0.255879 0.165336 0.233352 S\n0.333333 0.666667 0.467922 S\n0.414658 0.523449 0.982658 S\n0.891209 0.414658 0.482658 S\n0.476551 0.891209 0.982658 S\n0.523449 0.108791 0.482658 S\n0.585342 0.476551 0.482658 S\n0.090542 0.255879 0.733352 S\n0.909458 0.744121 0.233352 S\n0.834663 0.090542 0.233352 S\n",
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{
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"structure_string": "Pr6 Si2 Ag2 S14\n1.0\n5.185450 -8.981463 0.000000\n5.185450 8.981463 0.000000\n-0.000000 0.000000 5.793634\nPr Si Ag S\n6 2 2 14\ndirect\n0.763287 0.122967 0.250128 Pr\n0.236713 0.877033 0.750127 Pr\n0.877033 0.640320 0.250128 Pr\n0.359680 0.236713 0.250128 Pr\n0.640320 0.763287 0.750127 Pr\n0.122967 0.359680 0.750127 Pr\n0.666667 0.333333 0.664441 Si\n0.333333 0.666667 0.164441 Si\n0.000000 0.000000 0.284976 Ag\n0.000000 0.000000 0.784976 Ag\n0.268070 0.177842 0.762359 S\n0.909771 0.731930 0.762359 S\n0.177842 0.909771 0.262359 S\n0.822158 0.090229 0.762359 S\n0.409433 0.524773 0.019768 S\n0.475227 0.884660 0.019768 S\n0.333333 0.666667 0.529881 S\n0.590567 0.475227 0.519767 S\n0.115340 0.590567 0.019768 S\n0.884660 0.409433 0.519767 S\n0.731930 0.822158 0.262359 S\n0.666667 0.333333 0.029882 S\n0.524773 0.115340 0.519767 S\n0.090229 0.268070 0.262359 S\n",
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"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n0.000000 9.877131 0.000053\n6.175422 0.000000 0.000000\n0.000000 -4.938435 -8.553943\nPr Mn Al S\n6 2 2 14\ndirect\n0.840201 0.774339 0.215116 Pr\n0.159798 0.274339 0.784884 Pr\n0.374911 0.774334 0.159797 Pr\n0.784887 0.774334 0.625091 Pr\n0.215112 0.274334 0.374909 Pr\n0.625088 0.274335 0.840203 Pr\n0.000000 0.942270 0.000000 Mn\n-0.000000 0.442270 -0.000000 Mn\n0.666668 0.349044 0.333335 Al\n0.333332 0.849044 0.666665 Al\n0.909269 0.488334 0.474367 S\n0.525633 0.488340 0.434898 S\n0.434897 0.988333 0.909265 S\n0.565103 0.488333 0.090735 S\n0.783297 0.687954 0.906254 S\n0.122952 0.687953 0.216701 S\n0.333335 0.489812 0.666662 S\n0.216702 0.187954 0.093746 S\n0.093749 0.687952 0.877047 S\n0.906251 0.187952 0.122953 S\n0.090730 0.988334 0.525633 S\n0.666664 0.989812 0.333338 S\n0.877048 0.187953 0.783299 S\n0.474367 0.988340 0.565102 S\n",
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"structure_string": "Sm6 Cu2 Ge2 S14\n1.0\n5.029065 -8.710596 0.000000\n5.029065 8.710596 -0.000000\n0.000000 -0.000000 5.817324\nSm Cu Ge S\n6 2 2 14\ndirect\n0.130008 0.772864 0.743281 Sm\n0.357144 0.130008 0.243281 Sm\n0.869991 0.227135 0.243281 Sm\n0.227135 0.357144 0.743281 Sm\n0.642855 0.869991 0.743281 Sm\n0.772864 0.642855 0.243281 Sm\n0.000000 0.000000 0.707613 Cu\n0.000000 0.000000 0.207613 Cu\n0.666667 0.333332 0.824626 Ge\n0.333332 0.666667 0.324627 Ge\n0.519552 0.419631 0.982721 S\n0.480447 0.580368 0.482722 S\n0.419630 0.900078 0.482722 S\n0.743100 0.905250 0.220645 S\n0.905250 0.162149 0.720645 S\n0.256899 0.094749 0.720645 S\n0.333332 0.666667 0.945914 S\n0.666667 0.333332 0.445914 S\n0.162150 0.256899 0.220645 S\n0.094749 0.837850 0.220645 S\n0.900078 0.480447 0.982721 S\n0.580369 0.099921 0.982721 S\n0.837850 0.743100 0.720645 S\n0.099921 0.519552 0.482722 S\n",
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{
"id": "jvasp-86661",
"created_at": "2022-09-04T14:35:54.208797Z",
"updated_at": "2022-09-04T14:35:54.208823Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687179 0.000000 -0.000000\n-3.343590 5.791267 0.000000\n-0.000000 0.000000 7.793180\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.666667 0.333333 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.496620 0.503380 0.000000 Au\n0.006760 0.503380 0.000000 Au\n0.496620 0.993240 0.000000 Au\n0.338042 0.992753 0.784553 C\n0.007248 0.345289 0.784553 C\n0.007248 0.661959 0.215447 C\n0.338042 0.345289 0.215447 C\n0.654711 0.661959 0.784553 C\n0.654711 0.992753 0.215447 C\n0.242224 0.245918 0.339898 N\n0.754082 0.757777 0.660102 N\n0.242224 0.996307 0.660102 N\n0.754083 0.996307 0.339898 N\n0.003694 0.757777 0.339898 N\n0.003694 0.245918 0.660102 N\n",
"nsites": 17,
"nelements": 5,
"elements": [
"K",
"Ni",
"Au",
"C",
"N"
],
"chemical_system": "Au-C-K-N-Ni",
"density": 4.648037287005574,
"density_atomic": 0.05632713702208714,
"volume": 301.8083449427568,
"volume_molar": 10.691366681105384,
"formula_full": "K1 Ni1 Au3 C6 N6",
"formula_reduced": "KNiAu3(CN)6",
"formula_anonymous": "ABC3D6E6",
"energy_above_hull": 5.060275447647058,
"spacegroup": 149
}
]
}