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{
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"structure_string": "Cd1 H10 C7 O4\n1.0\n3.689188 -0.456763 0.648971\n-0.409665 4.278471 0.169833\n1.104005 -0.057279 11.968882\nCd H C O\n1 10 7 4\ndirect\n0.359469 0.015358 0.796530 Cd\n0.943801 0.717012 0.430782 H\n-0.034898 0.734455 0.209723 H\n0.459244 0.789815 0.177511 H\n0.375099 0.259069 0.289110 H\n0.884479 0.213956 0.323248 H\n0.933057 0.223659 0.110378 H\n0.421365 0.272058 0.079572 H\n0.813233 0.174474 0.535819 H\n0.289739 0.176958 0.498138 H\n0.433598 0.742913 0.399585 H\n0.138115 0.464889 0.630432 C\n0.091635 0.337847 0.517908 C\n0.159788 0.573629 0.413743 C\n0.151476 0.395774 0.305581 C\n0.194885 0.605989 0.196440 C\n0.197814 0.406042 0.093012 C\n0.241693 0.593167 0.980568 C\n0.078844 0.825315 0.982724 O\n-0.019371 0.269248 0.722670 O\n0.340781 0.736415 0.631567 O\n0.444680 0.525172 0.884842 O\n",
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"structure_string": "Bi4 B4 O14\n1.0\n5.842142 0.042648 -0.043767\n2.081771 6.077719 0.049015\n2.267166 2.100690 7.567451\nBi B O\n4 4 14\ndirect\n0.302910 0.251953 0.876969 Bi\n0.774818 0.545287 0.674774 Bi\n0.225182 0.454713 0.325226 Bi\n0.697090 0.748048 0.123031 Bi\n0.257506 0.755950 0.891001 B\n0.876670 0.998898 0.710616 B\n0.123329 0.001103 0.289384 B\n0.742494 0.244051 0.108999 B\n0.616880 0.372716 0.245615 O\n0.152014 0.132565 0.380143 O\n0.294045 0.783363 0.309501 O\n0.968815 0.068048 0.168892 O\n0.828642 0.622803 0.391107 O\n0.171358 0.377197 0.608893 O\n0.383120 0.627285 0.754385 O\n0.705955 0.216638 0.690499 O\n0.847986 0.867435 0.619857 O\n0.158713 0.582125 0.053503 O\n0.841287 0.417875 0.946497 O\n0.419493 0.859603 0.922844 O\n0.031185 0.931953 0.831108 O\n0.580507 0.140398 0.077156 O\n",
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{
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"created_at": "2022-09-04T14:37:03.828343Z",
"updated_at": "2022-09-04T14:37:03.828358Z",
"structure_string": "Ta6 Se2 I14\n1.0\n3.807010 -6.593936 -0.000000\n3.807010 6.593936 -0.000000\n-0.000000 0.000000 13.744315\nTa Se I\n6 2 14\ndirect\n0.129530 0.870469 0.750260 Ta\n0.259062 0.129531 0.250260 Ta\n0.870469 0.740937 0.250260 Ta\n0.129531 0.259062 0.750260 Ta\n0.740937 0.870469 0.750260 Ta\n0.870469 0.129530 0.250260 Ta\n0.000000 0.000000 0.888515 Se\n0.000000 0.000000 0.388515 Se\n0.830925 0.661851 0.614310 I\n0.169075 0.338149 0.114310 I\n0.661851 0.830925 0.114310 I\n0.830926 0.169074 0.614310 I\n0.666667 0.333333 0.144112 I\n0.333333 0.666667 0.644112 I\n0.994687 0.497343 0.863389 I\n0.005313 0.502657 0.363389 I\n0.497343 0.502656 0.363389 I\n0.338149 0.169075 0.614310 I\n0.502657 0.005313 0.863389 I\n0.497343 0.994687 0.363389 I\n0.502656 0.497343 0.863389 I\n0.169074 0.830926 0.114310 I\n",
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{
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"created_at": "2022-09-04T14:37:03.458105Z",
"updated_at": "2022-09-04T14:37:03.458129Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n6.433146 -0.006981 0.000000\n-2.062736 6.260652 0.000000\n0.000000 0.000000 11.197836\nAg Sn P\n6 2 14\ndirect\n0.072372 0.325342 0.750000 Ag\n0.927628 0.674658 0.250000 Ag\n0.690244 0.316852 0.897694 Ag\n0.309756 0.683148 0.397693 Ag\n0.309756 0.683148 0.102307 Ag\n0.690244 0.316852 0.602307 Ag\n0.691882 0.959708 0.750000 Sn\n0.308118 0.040292 0.250000 Sn\n0.803110 0.715896 0.590221 P\n0.196890 0.284104 0.090222 P\n0.196890 0.284104 0.409779 P\n0.803110 0.715896 0.909779 P\n0.278627 0.195624 0.589977 P\n0.721373 0.804376 0.089977 P\n0.833415 0.159596 0.080251 P\n0.278627 0.195624 0.910024 P\n0.166584 0.840404 0.580251 P\n0.269347 0.723424 0.750000 P\n0.833415 0.159596 0.419749 P\n0.166584 0.840404 0.919750 P\n0.721373 0.804376 0.410023 P\n0.730653 0.276576 0.250000 P\n",
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{
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"created_at": "2022-09-04T14:37:03.333687Z",
"updated_at": "2022-09-04T14:37:03.333699Z",
"structure_string": "H8 C12 S2\n1.0\n3.953421 0.005556 0.598814\n0.139636 6.237265 0.388710\n-0.077077 0.020574 9.806654\nH C S\n8 12 2\ndirect\n0.317535 0.269624 0.150915 H\n0.688483 0.812180 0.030319 H\n0.241647 0.671392 0.605041 H\n0.159346 0.862554 0.836453 H\n0.254072 0.799966 0.083091 H\n0.831403 0.673626 0.484442 H\n0.778039 0.839313 0.256632 H\n0.385078 0.098472 0.380877 H\n0.476852 0.259593 0.351936 C\n0.440588 0.356642 0.222249 C\n0.609190 0.373260 0.450276 C\n0.544673 0.567320 0.186156 C\n0.720604 0.582340 0.412289 C\n0.691603 0.675787 0.282433 C\n0.439953 0.596922 0.925586 C\n0.481408 0.697233 0.056678 C\n0.523876 0.415509 0.702959 C\n0.336452 0.606860 0.697884 C\n0.289275 0.707938 0.822956 C\n0.638345 0.280995 0.591577 C\n0.628520 0.359066 0.869381 S\n0.817648 0.041679 0.618071 S\n",
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{
"id": "jvasp-49186",
"created_at": "2022-09-04T14:37:04.515349Z",
"updated_at": "2022-09-04T14:37:04.515382Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.363478 0.007016 0.036530\n-0.518990 7.313214 -0.013344\n-0.368040 -1.676956 7.434417\nBa Zn P O\n2 2 4 14\ndirect\n0.794336 0.725869 0.570759 Ba\n0.205665 0.274131 0.429242 Ba\n0.793861 0.888406 0.107544 Zn\n0.206139 0.111593 0.892457 Zn\n0.705589 0.316034 0.099313 P\n0.294411 0.683965 0.900688 P\n0.292379 0.769405 0.288506 P\n0.707621 0.230594 0.711495 P\n0.061254 0.885438 0.299575 O\n0.938747 0.114561 0.700426 O\n0.535343 0.896265 0.299600 O\n0.464658 0.103735 0.700401 O\n0.268951 0.625801 0.093268 O\n0.731049 0.374199 0.906733 O\n0.567092 0.765300 0.897904 O\n0.291958 0.652829 0.430360 O\n0.432908 0.234700 0.102097 O\n0.111271 0.841282 0.904034 O\n0.218055 0.513206 0.756526 O\n0.781946 0.486794 0.243475 O\n0.708042 0.347171 0.569641 O\n0.888730 0.158718 0.095967 O\n",
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{
"id": "jvasp-103919",
"created_at": "2022-09-04T14:37:03.540404Z",
"updated_at": "2022-09-04T14:37:03.540436Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.894466 -0.249180 -0.520560\n-1.490020 4.498564 -0.001907\n-0.393737 0.143565 10.778183\nZn H C O\n1 10 7 4\ndirect\n0.156046 0.121790 0.186327 Zn\n0.440591 0.244354 0.553004 H\n0.374722 0.305380 0.788915 H\n0.833180 0.321954 0.839432 H\n0.071985 0.777161 0.707503 H\n0.614810 0.758085 0.656397 H\n0.573358 0.844550 0.879616 H\n0.019864 0.851149 0.932476 H\n0.704362 0.700805 0.426657 H\n0.160602 0.719157 0.484198 H\n0.889821 0.248876 0.610018 H\n0.827044 0.352036 0.353053 C\n0.869515 0.562636 0.462410 C\n0.733926 0.396253 0.578665 C\n0.779964 0.617204 0.686846 C\n0.667575 0.461247 0.807632 C\n0.727759 0.695951 0.911830 C\n0.605429 0.576943 0.034763 C\n0.717811 0.753113 0.132918 O\n0.081928 0.431143 0.286288 O\n0.537991 0.106048 0.330325 O\n0.373857 0.302588 0.034975 O\n",
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{
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"updated_at": "2022-09-04T14:36:58.992706Z",
"structure_string": "K12 Cd2 Te8\n1.0\n5.553539 -9.619012 0.000000\n5.553539 9.619012 -0.000000\n0.000000 0.000000 8.161563\nK Cd Te\n12 2 8\ndirect\n0.042276 0.521138 0.022458 K\n0.849966 0.699934 0.212431 K\n0.150034 0.849966 0.712431 K\n0.849966 0.150034 0.212431 K\n0.300067 0.150034 0.212431 K\n0.150034 0.300067 0.712431 K\n0.699934 0.849966 0.712431 K\n0.478862 0.521138 0.022458 K\n0.478862 0.957724 0.022458 K\n0.521138 0.042276 0.522458 K\n0.521138 0.478862 0.522458 K\n0.957724 0.478862 0.522458 K\n0.333333 0.666667 0.398012 Cd\n0.666667 0.333333 0.898012 Cd\n0.333333 0.666667 0.753421 Te\n0.189761 0.379523 0.292793 Te\n0.379523 0.189761 0.792793 Te\n0.810239 0.189761 0.792793 Te\n0.189761 0.810239 0.292793 Te\n0.620478 0.810239 0.292793 Te\n0.810239 0.620478 0.792793 Te\n0.666667 0.333333 0.253421 Te\n",
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{
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"structure_string": "Tl12 S2 Br8\n1.0\n8.756514 0.000000 0.000000\n0.000000 8.756514 0.000000\n0.000000 0.000000 9.393152\nTl S Br\n12 2 8\ndirect\n0.679708 0.886143 0.500000 Tl\n0.500000 0.500000 0.304836 Tl\n0.500000 0.500000 0.695164 Tl\n0.000000 0.000000 0.804836 Tl\n0.386143 0.179708 0.000000 Tl\n0.820291 0.386143 0.000000 Tl\n0.000000 0.000000 0.195164 Tl\n0.886143 0.320291 0.500000 Tl\n0.113857 0.679708 0.500000 Tl\n0.613857 0.820291 0.000000 Tl\n0.320291 0.113857 0.500000 Tl\n0.179708 0.613857 0.000000 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.663234 0.163234 0.250000 Br\n0.163234 0.336766 0.750000 Br\n0.663234 0.163234 0.750000 Br\n0.336766 0.836766 0.750000 Br\n0.836766 0.663234 0.750000 Br\n0.836766 0.663234 0.250000 Br\n0.336766 0.836766 0.250000 Br\n0.163234 0.336766 0.250000 Br\n",
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"updated_at": "2022-09-04T14:36:50.726996Z",
"structure_string": "Ti4 Bi4 O14\n1.0\n6.366262 0.000000 3.675562\n2.122087 6.002169 3.675562\n0.000000 0.000000 7.351126\nTi Bi O\n4 4 14\ndirect\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 -0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.926386 0.323614 0.926386 O\n0.323614 0.926386 0.926386 O\n0.073614 0.676386 0.073613 O\n0.926386 0.926386 0.323613 O\n0.926386 0.323614 0.323614 O\n0.676386 0.073614 0.073614 O\n0.375000 0.375000 0.375000 O\n0.676386 0.073614 0.676386 O\n0.323614 0.323614 0.926386 O\n0.323614 0.926386 0.323613 O\n0.073614 0.676386 0.676386 O\n0.676386 0.676386 0.073613 O\n0.073614 0.073614 0.676386 O\n0.625000 0.625000 0.625000 O\n",
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"structure_string": "Bi4 Pt4 O14\n1.0\n6.433538 0.000000 3.714405\n2.144512 6.065597 3.714405\n-0.000000 -0.000000 7.428810\nBi Pt O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.500000 0.500000 -0.000001 Bi\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 -0.000000 -0.000000 Pt\n-0.000000 0.500000 -0.000000 Pt\n0.082316 0.667684 0.082315 O\n0.667684 0.082316 0.667684 O\n0.667684 0.082316 0.082315 O\n0.625000 0.625000 0.624999 O\n0.917684 0.332316 0.332315 O\n0.332315 0.917685 0.332315 O\n0.332316 0.332316 0.917684 O\n0.917684 0.917685 0.332315 O\n0.917684 0.332316 0.917683 O\n0.082316 0.667684 0.667684 O\n0.332315 0.917685 0.917683 O\n0.375000 0.375000 0.374999 O\n0.667684 0.667684 0.082315 O\n0.082316 0.082316 0.667684 O\n",
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"created_at": "2022-09-04T14:37:03.007395Z",
"updated_at": "2022-09-04T14:37:03.007420Z",
"structure_string": "Li4 Ti4 Co2 O12\n1.0\n5.161769 -0.045473 0.000000\n2.528481 4.394316 -0.000000\n0.000000 -0.000000 10.277608\nLi Ti Co O\n4 4 2 12\ndirect\n0.500000 0.169323 0.750000 Li\n0.500000 0.330678 0.250000 Li\n0.499999 0.669324 0.750000 Li\n0.499999 0.830678 0.250000 Li\n0.323729 0.338136 0.000000 Ti\n0.323729 0.838136 0.500000 Ti\n0.676270 0.161865 0.500000 Ti\n0.676270 0.661866 0.000000 Ti\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.632275 0.363145 0.890286 O\n0.632275 0.004580 0.109714 O\n0.367724 0.636856 0.109714 O\n0.367724 0.495421 0.609714 O\n0.367725 0.136856 0.390286 O\n-0.000000 0.158628 0.598746 O\n0.367724 0.995422 0.890286 O\n-0.000000 0.658628 0.901255 O\n-0.000000 0.341373 0.098745 O\n0.632275 0.504580 0.390286 O\n-0.000001 0.841373 0.401255 O\n0.632274 0.863146 0.609714 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 3.749745954119515,
"density_atomic": 0.09389552584886962,
"volume": 234.3029638644369,
"volume_molar": 6.413661040349239,
"formula_full": "Li4 Ti4 Co2 O12",
"formula_reduced": "Li2Ti2CoO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.7214462333333334,
"spacegroup": 64
}
]
}