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{
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{
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"updated_at": "2022-09-04T14:36:59.791462Z",
"structure_string": "K3 Bi1 I6\n1.0\n7.729720 -0.000000 4.462756\n2.576573 7.287650 4.462756\n-0.000000 -0.000000 8.925512\nK Bi I\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.757698 0.242302 0.242302 I\n0.242301 0.242302 0.757699 I\n0.242301 0.757699 0.757699 I\n0.242301 0.757699 0.242302 I\n0.757698 0.242302 0.757699 I\n0.757698 0.757699 0.242302 I\n",
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{
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"updated_at": "2022-09-04T14:35:47.140544Z",
"structure_string": "Rb10 Co4 O8\n1.0\n6.970522 0.012241 0.044657\n2.911784 7.566104 4.353746\n-0.040095 0.051503 9.568298\nRb Co O\n10 4 8\ndirect\n0.903529 0.829050 0.779845 Rb\n0.096472 0.170949 0.220157 Rb\n0.897277 0.437620 0.781367 Rb\n0.102723 0.562379 0.218634 Rb\n0.730483 0.050055 0.024409 Rb\n0.269518 0.949944 0.975593 Rb\n0.375536 0.363615 0.634526 Rb\n0.624464 0.636384 0.365476 Rb\n0.619308 0.172487 0.380359 Rb\n0.380693 0.827512 0.619642 Rb\n0.013850 0.209391 0.576445 Co\n0.986150 0.790608 0.423557 Co\n0.616401 0.575866 0.030969 Co\n0.383599 0.424133 0.969033 Co\n0.806012 0.206688 0.680473 O\n0.688792 0.737599 0.045032 O\n0.311208 0.262400 0.954969 O\n0.230793 0.205277 0.483230 O\n0.769207 0.794722 0.516771 O\n0.318691 0.644516 0.952046 O\n0.681309 0.355483 0.047955 O\n0.193989 0.793311 0.319528 O\n",
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{
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"structure_string": "La10 Co2 Ge6\n1.0\n9.006519 -0.000000 0.000000\n-4.503259 7.799875 0.000000\n-0.000000 -0.000000 7.155724\nLa Co Ge\n10 2 6\ndirect\n0.238478 0.000000 0.250000 La\n0.333333 0.666666 0.500000 La\n0.666667 0.333333 -0.000000 La\n0.333333 0.666666 -0.000000 La\n0.238478 0.238478 0.750000 La\n0.666667 0.333333 0.500000 La\n-0.000000 0.761521 0.750000 La\n-0.000000 0.238478 0.250000 La\n0.761522 0.000000 0.750000 La\n0.761522 0.761521 0.250000 La\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.408804 0.408803 0.250000 Ge\n0.591196 0.000000 0.250000 Ge\n0.408804 0.000000 0.750000 Ge\n-0.000000 0.591196 0.250000 Ge\n-0.000000 0.408803 0.750000 Ge\n0.591196 0.591196 0.750000 Ge\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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"created_at": "2022-09-04T14:35:54.788752Z",
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"structure_string": "Ba8 H16 O16\n1.0\n9.361918 0.000000 -0.894328\n0.000000 7.897706 0.000000\n0.044436 0.000000 6.792637\nBa H O\n8 16 16\ndirect\n0.895108 0.144782 0.251655 Ba\n0.395108 0.355219 0.751656 Ba\n0.104893 0.855219 0.748345 Ba\n0.604893 0.644782 0.248345 Ba\n0.317909 0.050266 0.281624 Ba\n0.817909 0.449734 0.781624 Ba\n0.682092 0.949734 0.718376 Ba\n0.182091 0.550266 0.218376 Ba\n0.092638 0.238554 0.555461 H\n0.592638 0.261446 0.055461 H\n0.907363 0.761446 0.444539 H\n0.407363 0.738555 0.944539 H\n0.120398 0.274177 0.936530 H\n0.379602 0.774177 0.563470 H\n0.879602 0.725823 0.063470 H\n0.620398 0.225823 0.436530 H\n0.977020 0.148819 0.780830 H\n0.522981 0.648818 0.719170 H\n0.022981 0.851183 0.219170 H\n0.882508 0.539997 0.313270 H\n0.382508 0.960004 0.813270 H\n0.117492 0.460003 0.686731 H\n0.617492 0.039997 0.186730 H\n0.477019 0.351181 0.280830 H\n0.841087 0.702179 0.525724 O\n0.341087 0.797822 0.025724 O\n0.605519 0.339883 0.490602 O\n0.105519 0.160118 0.990603 O\n0.394482 0.660118 0.509398 O\n0.894481 0.839883 0.009397 O\n0.417293 0.361553 0.152341 O\n0.880651 0.494084 0.177819 O\n0.582708 0.638448 0.847659 O\n0.082708 0.861553 0.347659 O\n0.380651 0.005917 0.677821 O\n0.119349 0.505917 0.822180 O\n0.619349 0.994084 0.322180 O\n0.658914 0.202178 0.974276 O\n0.917293 0.138448 0.652341 O\n0.158914 0.297822 0.474276 O\n",
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"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
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"structure_string": "Li4 In4 Ge2 S12\n1.0\n6.774878 0.024678 2.131197\n3.026327 6.061430 2.131197\n0.020382 0.012656 12.268151\nLi In Ge S\n4 4 2 12\ndirect\n0.585516 0.999690 0.163125 Li\n0.999689 0.585516 0.663125 Li\n0.603890 0.396983 0.501805 Li\n0.396983 0.603891 0.001805 Li\n0.879642 0.076456 0.813052 In\n0.076456 0.879642 0.313052 In\n0.231666 0.082203 0.507060 In\n0.082203 0.231667 0.007060 In\n0.461772 0.990998 0.750663 Ge\n0.990997 0.461773 0.250663 Ge\n0.786095 0.762936 0.330386 S\n0.762935 0.786095 0.830386 S\n0.319747 0.276895 0.302523 S\n0.276895 0.319747 0.802523 S\n0.787840 0.281916 0.306736 S\n0.733999 0.232926 0.995489 S\n0.877640 0.335230 0.620646 S\n0.335230 0.877640 0.120646 S\n0.232925 0.733999 0.495489 S\n0.568595 0.039773 0.558954 S\n0.281916 0.787841 0.806736 S\n0.039772 0.568595 0.058954 S\n",
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{
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"created_at": "2022-09-04T14:37:06.363829Z",
"updated_at": "2022-09-04T14:37:06.363850Z",
"structure_string": "Cr8 Te12\n1.0\n3.435563 -5.950571 -0.000000\n3.435563 5.950571 -0.000000\n0.000000 0.000000 12.287873\nCr Te\n8 12\ndirect\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.006554 Cr\n0.666667 0.333333 0.493446 Cr\n0.333333 0.666667 0.993446 Cr\n0.333333 0.666667 0.506554 Cr\n0.667343 0.669940 0.123621 Te\n0.002597 0.669940 0.376379 Te\n0.330059 0.332656 0.376379 Te\n0.667343 0.997402 0.376379 Te\n0.997402 0.667343 0.876379 Te\n0.669940 0.667343 0.623621 Te\n0.332656 0.330059 0.876379 Te\n0.997402 0.330059 0.623621 Te\n0.330059 0.997402 0.123621 Te\n0.332657 0.002597 0.623621 Te\n0.669940 0.002597 0.876379 Te\n0.002597 0.332657 0.123621 Te\n",
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"structure_string": "Te2 Au2 Cl14\n1.0\n7.542840 0.171897 0.252868\n0.144380 7.512658 -0.075042\n-0.558678 -1.784864 8.868093\nTe Au Cl\n2 2 14\ndirect\n0.319498 0.224903 0.775220 Te\n0.680501 0.775099 0.224780 Te\n0.074355 0.781971 0.553420 Au\n0.925644 0.218030 0.446580 Au\n0.796876 0.675973 -0.017672 Cl\n0.203124 0.324028 0.017673 Cl\n0.101794 0.907097 0.809024 Cl\n0.898205 0.092904 0.190976 Cl\n0.777519 0.732442 0.576021 Cl\n0.222481 0.267560 0.423979 Cl\n0.951674 0.337085 0.703476 Cl\n0.579123 0.484691 0.231346 Cl\n0.371166 0.837582 0.533405 Cl\n0.628834 0.162419 0.466595 Cl\n0.408511 0.880684 0.131408 Cl\n0.591488 0.119318 0.868592 Cl\n0.048326 0.662916 0.296524 Cl\n0.420876 0.515311 0.768654 Cl\n",
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},
{
"id": "jvasp-56606",
"created_at": "2022-09-04T14:38:34.457335Z",
"updated_at": "2022-09-04T14:38:34.457358Z",
"structure_string": "Pr6 Os2 I6\n1.0\n0.000000 9.235202 0.014071\n4.337523 0.000000 0.000000\n0.000000 -0.689885 -12.537551\nPr Os I\n6 2 6\ndirect\n0.686938 0.750000 0.879559 Pr\n0.882201 0.250000 0.662872 Pr\n0.313062 0.250000 0.120441 Pr\n0.901021 0.250000 0.112055 Pr\n0.117800 0.750000 0.337128 Pr\n0.098979 0.750000 0.887945 Pr\n0.888837 0.250000 0.878651 Os\n0.111163 0.750000 0.121350 Os\n0.394229 0.250000 0.863921 I\n0.140309 0.750000 0.617345 I\n0.605772 0.750000 0.136079 I\n0.374954 0.250000 0.379797 I\n0.625047 0.750000 0.620203 I\n0.859692 0.250000 0.382656 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pr",
"Os",
"I"
],
"chemical_system": "I-Os-Pr",
"density": 6.571358942686,
"density_atomic": 0.027878123986919485,
"volume": 502.18587185310065,
"volume_molar": 21.60167148559067,
"formula_full": "Pr6 Os2 I6",
"formula_reduced": "Pr3OsI3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.497057625,
"spacegroup": 11
}
]
}