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{
"id": "jvasp-97317",
"created_at": "2022-09-04T14:35:50.845627Z",
"updated_at": "2022-09-04T14:35:50.845654Z",
"structure_string": "Th14 Rh6\n1.0\n10.030290 -0.000000 -0.000000\n-5.015145 8.686486 0.000000\n0.000000 -0.000000 6.301114\nTh Rh\n14 6\ndirect\n0.085869 0.542935 0.290849 Th\n0.127402 0.872598 0.997011 Th\n0.254805 0.127402 0.497012 Th\n0.872597 0.745196 0.497012 Th\n0.127402 0.254805 0.997011 Th\n0.457065 0.542935 0.290849 Th\n0.914131 0.457066 0.790849 Th\n0.542935 0.085869 0.790849 Th\n0.457065 0.914131 0.290849 Th\n0.333333 0.666667 0.821492 Th\n0.542935 0.457066 0.790849 Th\n0.872598 0.127402 0.497012 Th\n0.745195 0.872598 0.997011 Th\n0.666667 0.333333 0.321493 Th\n0.813700 0.186300 0.052308 Rh\n0.627400 0.813700 0.552307 Rh\n0.186300 0.372600 0.552307 Rh\n0.813700 0.627400 0.052308 Rh\n0.372600 0.186300 0.052308 Rh\n0.186300 0.813700 0.552307 Rh\n",
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{
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"structure_string": "Ca10 P6 Cl2 O24\n1.0\n9.723931 -0.000000 0.000000\n-4.861965 8.421170 -0.000000\n-0.000000 0.000000 6.704572\nCa P Cl O\n10 6 2 24\ndirect\n0.013727 0.753331 0.750000 Ca\n0.260396 0.013727 0.250000 Ca\n0.666667 0.333333 0.504231 Ca\n0.246669 0.260396 0.750000 Ca\n0.753331 0.739604 0.250000 Ca\n0.333333 0.666667 0.495769 Ca\n0.986272 0.246669 0.250000 Ca\n0.666667 0.333333 0.995769 Ca\n0.333333 0.666667 0.004231 Ca\n0.739603 0.986273 0.750000 Ca\n0.967494 0.589150 0.250000 P\n0.410850 0.378346 0.250000 P\n0.621654 0.032505 0.250000 P\n0.032505 0.410850 0.750000 P\n0.589150 0.621654 0.750000 P\n0.378345 0.967495 0.750000 P\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.403649 0.533278 0.750000 O\n0.466722 0.870370 0.750000 O\n0.731473 0.086539 0.435875 O\n0.086539 0.355066 0.564125 O\n0.644934 0.731473 0.935875 O\n0.147486 0.650857 0.250000 O\n0.731473 0.086539 0.064125 O\n0.355065 0.268527 0.435875 O\n0.870370 0.403649 0.250000 O\n0.086539 0.355066 0.935875 O\n0.596351 0.466722 0.250000 O\n0.533278 0.129630 0.250000 O\n0.129630 0.596351 0.750000 O\n0.913461 0.644934 0.435875 O\n0.268526 0.913461 0.564125 O\n0.913461 0.644934 0.064125 O\n0.852514 0.349143 0.750000 O\n0.355065 0.268527 0.064125 O\n0.503371 0.852514 0.250000 O\n0.349142 0.496629 0.250000 O\n0.644934 0.731473 0.564125 O\n0.496629 0.147486 0.750000 O\n0.268526 0.913461 0.935875 O\n0.650857 0.503371 0.750000 O\n",
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{
"id": "jvasp-12941",
"created_at": "2022-09-04T14:36:55.249574Z",
"updated_at": "2022-09-04T14:36:55.249590Z",
"structure_string": "Zr2 Te4 Br10\n1.0\n7.897536 0.050234 -3.776833\n-2.998642 7.577999 -3.196894\n-0.117528 -0.052984 9.239114\nZr Te Br\n2 4 10\ndirect\n0.815248 0.815247 0.000001 Zr\n0.184753 0.184753 0.000000 Zr\n0.833008 0.333008 0.500000 Te\n0.166992 0.666992 0.500000 Te\n0.798456 0.568126 0.366582 Te\n0.201545 0.431874 0.633418 Te\n0.410354 0.149336 0.898908 Br\n0.250428 0.511445 0.101092 Br\n0.589647 0.850664 0.101092 Br\n0.749573 0.488555 0.898909 Br\n0.411406 0.252172 0.340575 Br\n0.911598 0.070831 0.659426 Br\n0.084615 0.834205 0.918820 Br\n0.915385 0.165795 0.081181 Br\n0.088403 0.929169 0.340575 Br\n0.588595 0.747828 0.659426 Br\n",
"nsites": 16,
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{
"id": "jvasp-91474",
"created_at": "2022-09-04T14:35:56.848785Z",
"updated_at": "2022-09-04T14:35:56.848811Z",
"structure_string": "K4 Hg4 S2 Cl8 O6\n1.0\n5.990227 0.000000 0.000000\n0.000000 8.973552 -3.349114\n0.000000 0.005078 10.212641\nK Hg S Cl O\n4 4 2 8 6\ndirect\n0.750000 0.603594 0.179949 K\n0.750000 0.129371 0.948901 K\n0.250000 0.396406 0.820051 K\n0.250000 0.870629 0.051100 K\n0.250000 0.417385 0.370728 Hg\n0.750000 0.114139 0.471220 Hg\n0.250000 0.885861 0.528780 Hg\n0.750000 0.582616 0.629272 Hg\n0.750000 0.688374 0.881989 S\n0.250000 0.311627 0.118011 S\n0.750000 0.276002 0.712568 Cl\n0.250000 0.723998 0.287432 Cl\n0.250000 0.588673 0.616892 Cl\n0.750000 0.980009 0.226265 Cl\n0.750000 0.833866 0.529117 Cl\n0.250000 0.019991 0.773735 Cl\n0.750000 0.411327 0.383109 Cl\n0.250000 0.166134 0.470884 Cl\n0.953890 0.636700 0.933819 O\n0.250000 0.149193 0.083412 O\n0.453890 0.363300 0.066181 O\n0.750000 0.850808 0.916588 O\n0.546111 0.636700 0.933819 O\n0.046110 0.363300 0.066181 O\n",
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{
"id": "jvasp-24274",
"created_at": "2022-09-04T14:38:28.762450Z",
"updated_at": "2022-09-04T14:38:28.762473Z",
"structure_string": "Na4 Te8 Mo2 O24\n1.0\n5.795245 -0.000000 -0.000000\n-2.897622 8.416015 -2.310688\n-0.000000 -0.045479 11.274773\nNa Te Mo O\n4 8 2 24\ndirect\n0.980109 0.425786 0.269634 Na\n0.554322 0.574213 0.230365 Na\n0.019892 0.574213 0.730365 Na\n0.445679 0.425786 0.769634 Na\n0.125114 0.811689 0.405541 Te\n0.313426 0.188310 0.094459 Te\n0.874886 0.188310 0.594459 Te\n0.686575 0.811689 0.905541 Te\n0.162756 0.688992 0.064346 Te\n0.473765 0.311007 0.435653 Te\n0.837245 0.311007 0.935653 Te\n0.526236 0.688992 0.564346 Te\n0.331091 -0.000000 0.750000 Mo\n0.668910 -0.000000 0.250000 Mo\n0.836185 0.955927 0.358563 O\n0.880255 0.044072 0.141436 O\n0.610492 0.978511 0.867097 O\n0.631980 0.021489 0.632902 O\n0.389509 0.021489 0.132902 O\n0.368021 0.978511 0.367097 O\n0.696181 0.682255 0.745312 O\n0.013925 0.317744 0.754687 O\n0.303820 0.317744 0.254687 O\n0.986077 0.682256 0.245312 O\n0.344749 0.673533 0.905794 O\n0.170961 0.484263 0.070164 O\n0.655251 0.326466 0.094205 O\n0.328784 0.673533 0.405794 O\n0.313303 0.484263 0.570163 O\n0.829040 0.515737 0.929836 O\n0.686698 0.515737 0.429835 O\n0.119745 0.955927 0.858563 O\n0.503537 0.219480 0.838853 O\n0.284055 0.780519 0.661146 O\n0.496464 0.780519 0.161147 O\n0.715945 0.219480 0.338853 O\n0.671217 0.326466 0.594205 O\n0.163816 0.044072 0.641436 O\n",
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{
"id": "jvasp-55638",
"created_at": "2022-09-04T14:37:18.106859Z",
"updated_at": "2022-09-04T14:37:18.106881Z",
"structure_string": "B8 Cl16\n1.0\n6.144642 -0.000000 0.000000\n0.000000 7.563560 0.000000\n0.000000 0.000000 11.823528\nB Cl\n8 16\ndirect\n0.384695 0.057925 0.515260 B\n0.884694 0.442075 0.484740 B\n0.615305 0.557925 0.984740 B\n0.115305 0.942075 0.015260 B\n0.615305 0.942075 0.484740 B\n0.115305 0.557925 0.515260 B\n0.384695 0.442075 0.015260 B\n0.884694 0.057925 0.984740 B\n0.240049 0.686750 0.409392 Cl\n0.740049 0.813250 0.590608 Cl\n0.240049 0.813250 0.909393 Cl\n0.740049 0.686750 0.090608 Cl\n0.759950 0.313250 0.590608 Cl\n0.259950 0.186750 0.409392 Cl\n0.264979 0.049521 0.648835 Cl\n0.735021 0.950479 0.351165 Cl\n0.735021 0.549521 0.851165 Cl\n0.235021 0.950479 0.148835 Cl\n0.259950 0.313250 0.909393 Cl\n0.235021 0.549521 0.648835 Cl\n0.264979 0.450479 0.148835 Cl\n0.764979 0.049521 0.851165 Cl\n0.764979 0.450479 0.351165 Cl\n0.759950 0.186750 0.090608 Cl\n",
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{
"id": "jvasp-88753",
"created_at": "2022-09-04T14:35:59.109463Z",
"updated_at": "2022-09-04T14:35:59.109490Z",
"structure_string": "Tl4 Fe4 Br12\n1.0\n3.919334 0.000000 0.000000\n-0.000000 9.256743 0.000000\n0.000000 0.000000 15.148554\nTl Fe Br\n4 4 12\ndirect\n0.749999 0.559957 0.172078 Tl\n0.250000 0.440043 0.827922 Tl\n0.749999 0.059957 0.327922 Tl\n0.250000 0.940043 0.672078 Tl\n0.250000 0.155732 0.054699 Fe\n0.749999 0.844268 0.945301 Fe\n0.749999 0.344268 0.554699 Fe\n0.250000 0.655732 0.445301 Fe\n0.749999 0.725838 0.794603 Br\n0.749999 0.322679 0.997968 Br\n0.749999 0.225838 0.705396 Br\n0.250000 0.774162 0.294603 Br\n0.749999 0.973611 0.101248 Br\n0.250000 0.026388 0.898751 Br\n0.749999 0.473611 0.398752 Br\n0.250000 0.526388 0.601248 Br\n0.250000 0.177321 0.497968 Br\n0.749999 0.822679 0.502031 Br\n0.250000 0.677321 0.002031 Br\n0.250000 0.274162 0.205396 Br\n",
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{
"id": "jvasp-12032",
"created_at": "2022-09-04T14:38:04.545994Z",
"updated_at": "2022-09-04T14:38:04.546007Z",
"structure_string": "Ti6 Cl18\n1.0\n6.019427 0.000000 0.080532\n3.009713 5.183051 0.040265\n-0.144477 0.000000 17.616810\nTi Cl\n6 18\ndirect\n0.328801 0.677642 0.333278 Ti\n0.671198 0.322358 0.666722 Ti\n0.338822 0.322356 0.000000 Ti\n0.993555 0.677642 0.666722 Ti\n0.661178 0.677644 0.000000 Ti\n0.006445 0.322358 0.333278 Ti\n0.999718 0.342260 0.078413 Cl\n0.667308 0.342261 0.411693 Cl\n0.325668 0.342249 0.254864 Cl\n0.011379 -0.000000 0.251006 Cl\n0.000281 0.657740 0.921587 Cl\n0.341978 0.657740 0.078413 Cl\n0.332691 0.657739 0.588307 Cl\n0.009569 0.657739 0.411693 Cl\n0.343707 -0.000000 0.917744 Cl\n0.990431 0.342261 0.588307 Cl\n0.656292 -0.000000 0.082256 Cl\n0.323832 -0.000000 0.415555 Cl\n0.676168 -0.000000 0.584445 Cl\n0.988621 -0.000000 0.748994 Cl\n0.674331 0.657750 0.745137 Cl\n0.658021 0.342260 0.921587 Cl\n0.332081 0.342249 0.745137 Cl\n0.667919 0.657750 0.254864 Cl\n",
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{
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"created_at": "2022-09-04T14:35:52.394191Z",
"updated_at": "2022-09-04T14:35:52.394210Z",
"structure_string": "Rb8 Ru4 O16\n1.0\n6.187962 0.000000 0.000000\n0.000000 8.096409 0.000000\n0.000000 0.000000 10.973314\nRb Ru O\n8 4 16\ndirect\n0.250000 0.490650 0.797430 Rb\n0.250000 0.990651 0.702569 Rb\n0.750000 0.009350 0.297430 Rb\n0.750000 0.509350 0.202570 Rb\n0.750000 0.344035 0.582384 Rb\n0.250000 0.655966 0.417616 Rb\n0.750000 0.844035 0.917616 Rb\n0.250000 0.155966 0.082384 Rb\n0.750000 0.780295 0.578274 Ru\n0.750000 0.280295 0.921725 Ru\n0.250000 0.219705 0.421725 Ru\n0.250000 0.719705 0.078274 Ru\n0.515074 0.698365 0.652134 O\n0.984925 0.698365 0.652134 O\n0.484926 0.301635 0.347865 O\n0.484926 0.801635 0.152135 O\n0.984925 0.198365 0.847865 O\n0.015074 0.301635 0.347865 O\n0.250000 -0.000054 0.421008 O\n0.250000 0.305094 0.573300 O\n0.250000 0.499946 0.078992 O\n0.750000 0.500054 0.921008 O\n0.250000 0.805094 0.926700 O\n0.750000 0.194906 0.073300 O\n0.015074 0.801635 0.152135 O\n0.750000 0.694907 0.426700 O\n0.750000 0.000054 0.578992 O\n0.515074 0.198365 0.847865 O\n",
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{
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"created_at": "2022-09-04T14:38:49.690505Z",
"updated_at": "2022-09-04T14:38:49.690539Z",
"structure_string": "Sr1 H1 Cl1\n1.0\n7.366735 0.000000 0.000000\n0.000000 7.366735 -0.000000\n0.000000 0.000000 10.130466\nSr H Cl\n1 1 1\ndirect\n0.000000 -0.000000 0.579624 Sr\n0.000000 -0.000000 0.361986 H\n0.000000 0.000000 -0.160629 Cl\n",
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{
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"created_at": "2022-09-04T14:38:18.547587Z",
"updated_at": "2022-09-04T14:38:18.547596Z",
"structure_string": "Sr12 Cu6 N10\n1.0\n8.663077 0.000000 0.000000\n0.000000 8.663077 0.000000\n0.000000 0.000000 7.326181\nSr Cu N\n12 6 10\ndirect\n0.000000 0.000000 0.499938 Sr\n0.000000 0.000000 -0.000062 Sr\n0.000000 0.500000 0.024009 Sr\n0.500000 0.000000 0.524009 Sr\n0.265509 0.303407 0.711603 Sr\n0.734492 0.696593 0.711603 Sr\n0.696593 0.265509 0.211603 Sr\n0.303407 0.734492 0.211603 Sr\n0.696593 0.734492 0.211603 Sr\n0.734492 0.303407 0.711603 Sr\n0.265509 0.696593 0.711603 Sr\n0.303407 0.265509 0.211603 Sr\n0.000000 0.641171 0.433374 Cu\n0.641171 0.000000 0.933374 Cu\n0.358829 0.000000 0.933374 Cu\n0.500000 0.500000 0.472936 Cu\n0.500000 0.500000 0.972936 Cu\n0.000000 0.358829 0.433374 Cu\n0.286487 0.500000 0.985682 N\n0.000000 0.500000 0.633674 N\n0.500000 0.000000 0.133674 N\n0.000000 0.780636 0.237608 N\n0.780636 0.000000 0.737608 N\n0.219364 0.000000 0.737608 N\n0.000000 0.219364 0.237608 N\n0.500000 0.713514 0.485682 N\n0.713514 0.500000 0.985682 N\n0.500000 0.286487 0.485682 N\n",
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"formula_reduced": "Sr6Cu3N5",
"formula_anonymous": "A3B5C6",
"energy_above_hull": 1.8170639614285715,
"spacegroup": 105
},
{
"id": "jvasp-88802",
"created_at": "2022-09-04T14:36:12.418028Z",
"updated_at": "2022-09-04T14:36:12.418058Z",
"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Re",
"P",
"Cl"
],
"chemical_system": "Cl-P-Re",
"density": 3.238921577863207,
"density_atomic": 0.04001017299057303,
"volume": 549.8601569451728,
"volume_molar": 15.051523924725101,
"formula_full": "Re2 P2 Cl18",
"formula_reduced": "RePCl9",
"formula_anonymous": "ABC9",
"energy_above_hull": 1.1332072825,
"spacegroup": 2
}
]
}