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{
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{
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"structure_string": "Si12 Pb44 O68\n1.0\n7.473892 0.000000 0.000000\n-0.574100 13.297803 0.000000\n-3.712444 -4.336702 22.246201\nSi Pb O\n12 44 68\ndirect\n0.104602 0.115458 0.149107 Si\n0.895398 0.884542 0.850893 Si\n0.311664 0.902083 0.144503 Si\n0.688336 0.097917 0.855497 Si\n0.203448 0.886320 0.413672 Si\n0.796552 0.113680 0.586328 Si\n0.262867 0.603836 0.581393 Si\n0.737133 0.396164 0.418607 Si\n0.402758 0.387443 0.852687 Si\n0.597242 0.612557 0.147313 Si\n0.181013 0.598425 0.847503 Si\n0.818987 0.401575 0.152497 Si\n0.258891 0.003010 0.005132 Pb\n0.741109 0.996989 0.994868 Pb\n0.006125 0.254339 0.012306 Pb\n0.993875 0.745661 0.987694 Pb\n0.245526 0.495055 0.995827 Pb\n0.754474 0.504945 0.004173 Pb\n0.500362 0.751594 0.005034 Pb\n0.499638 0.248406 0.994966 Pb\n0.296353 0.373467 0.140634 Pb\n0.703647 0.626533 0.859366 Pb\n0.112149 0.639954 0.135815 Pb\n0.887851 0.360046 0.864185 Pb\n0.161397 0.016624 0.287005 Pb\n0.838603 0.983376 0.712995 Pb\n0.426268 0.261399 0.283833 Pb\n0.573732 0.738601 0.716167 Pb\n0.143828 0.512553 0.280789 Pb\n0.856172 0.487447 0.719211 Pb\n0.394088 0.766522 0.277913 Pb\n0.605912 0.233478 0.722087 Pb\n0.013354 0.131197 0.443088 Pb\n0.986646 0.868803 0.556912 Pb\n0.229986 0.413834 0.423709 Pb\n0.770014 0.586166 0.576291 Pb\n0.031580 0.662389 0.431505 Pb\n0.968420 0.337611 0.568495 Pb\n0.290159 0.113733 0.591675 Pb\n0.709841 0.886267 0.408325 Pb\n0.498242 0.348212 0.563961 Pb\n0.501758 0.651788 0.436039 Pb\n0.497182 0.859521 0.581117 Pb\n0.502818 0.140479 0.418883 Pb\n0.106416 0.242623 0.726528 Pb\n0.893584 0.757377 0.273472 Pb\n0.361166 0.468464 0.704095 Pb\n0.638834 0.531536 0.295905 Pb\n0.062549 0.742229 0.704188 Pb\n0.937451 0.257771 0.295812 Pb\n0.339829 0.986962 0.722948 Pb\n0.660171 0.013038 0.277052 Pb\n0.207334 0.134769 0.865112 Pb\n0.792666 0.865231 0.134888 Pb\n0.380333 0.853475 0.859954 Pb\n0.619667 0.146525 0.140046 Pb\n0.278496 0.351391 0.041960 O\n0.721504 0.648609 0.958040 O\n0.033433 0.600362 0.036929 O\n0.966567 0.399638 0.963071 O\n0.209366 0.008098 0.133519 O\n0.790634 0.991902 0.866481 O\n0.200487 0.198635 0.116223 O\n0.799513 0.801365 0.883777 O\n0.387088 0.577784 0.111645 O\n0.612912 0.422216 0.888355 O\n0.149112 0.808091 0.124258 O\n0.850888 0.191909 0.875742 O\n0.471631 0.891323 0.102348 O\n0.528369 0.108677 0.897652 O\n0.135338 0.152005 0.223331 O\n0.864662 0.847995 0.776669 O\n0.399349 0.917098 0.216400 O\n0.600651 0.082902 0.783600 O\n0.435435 0.103599 0.313659 O\n0.564565 0.896401 0.686341 O\n0.203978 0.355421 0.317812 O\n0.796022 0.644579 0.682188 O\n0.097997 0.150925 0.356290 O\n0.902003 0.849075 0.643710 O\n0.232757 0.561726 0.387807 O\n0.767243 0.438274 0.612193 O\n0.000838 0.838239 0.373604 O\n0.999162 0.161761 0.626396 O\n0.349121 0.911582 0.369651 O\n0.650879 0.088418 0.630349 O\n0.273395 0.795937 0.451761 O\n0.726605 0.204063 0.548239 O\n0.167598 0.992258 0.458631 O\n0.832402 0.007742 0.541369 O\n0.213076 0.589612 0.508460 O\n0.786924 0.410388 0.491540 O\n0.361905 0.503809 0.601799 O\n0.638095 0.496191 0.398201 O\n0.077512 0.616553 0.613485 O\n0.922488 0.383447 0.386515 O\n0.404070 0.708135 0.612229 O\n0.595930 0.291865 0.387771 O\n0.255287 0.949233 0.607799 O\n0.744713 0.050767 0.392201 O\n0.336252 0.141492 0.694761 O\n0.663748 0.858508 0.305239 O\n0.453058 0.320467 0.653758 O\n0.546942 0.679533 0.346242 O\n0.082545 0.388855 0.686956 O\n0.917455 0.611145 0.313044 O\n0.404317 0.335436 0.781553 O\n0.595683 0.664564 0.218447 O\n0.102081 0.600483 0.776557 O\n0.897919 0.399517 0.223443 O\n0.289082 0.491728 0.851485 O\n0.710918 0.508272 0.148515 O\n0.291136 0.312494 0.886989 O\n0.708864 0.687506 0.113011 O\n0.015483 0.595193 0.887422 O\n0.984517 0.404807 0.112578 O\n0.337990 0.693318 0.877876 O\n0.662010 0.306682 0.122124 O\n0.111390 0.914582 0.880819 O\n0.888610 0.085418 0.119181 O\n0.220880 0.152726 0.963071 O\n0.779120 0.847274 0.036929 O\n0.467632 0.900046 0.959092 O\n0.532368 0.099954 0.040908 O\n",
"nsites": 124,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-Pb-Si",
"density": 7.917365433455052,
"density_atomic": 0.0560840174302984,
"volume": 2210.9685732500893,
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"formula_full": "Si12 Pb44 O68",
"formula_reduced": "Si3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -813.76885609,
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"band_gap": 2.0447,
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"updated_at": "2021-11-28T01:38:37.883000Z",
"spacegroup": 2
},
{
"id": "mp-1215951",
"created_at": "2022-09-04T14:48:13.539179Z",
"structure_string": "Yb2 B6 Rh9\n1.0\n2.813387 -4.872929 0.000000\n2.813387 4.872929 0.000000\n0.000000 0.000000 8.523461\nYb B Rh\n2 6 9\ndirect\n0.000000 0.000000 0.703562 Yb\n0.000000 0.000000 0.296438 Yb\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.667626 B\n0.333333 0.666667 0.667626 B\n0.333333 0.666667 0.332374 B\n0.666667 0.333333 0.332374 B\n0.500000 0.500000 0.835137 Rh\n0.500000 0.000000 0.835137 Rh\n0.000000 0.500000 0.835137 Rh\n0.500000 0.500000 0.164863 Rh\n0.500000 0.000000 0.164863 Rh\n0.000000 0.500000 0.164863 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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"elements": [
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],
"chemical_system": "B-Rh-Yb",
"density": 9.500489682978529,
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"volume": 233.70367082267774,
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"formula_full": "Yb2 B6 Rh9",
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"spacegroup": 191
},
{
"id": "mp-1211419",
"created_at": "2022-09-04T14:48:13.569640Z",
"structure_string": "K4 Zn4 H4 Cl12\n1.0\n6.665984 0.000000 0.000000\n0.000000 8.987596 0.000000\n0.000000 0.000000 11.820897\nK Zn H Cl\n4 4 4 12\ndirect\n0.189202 0.013487 0.006578 K\n0.310798 0.986513 0.506578 K\n0.810798 0.513487 0.493422 K\n0.689202 0.486513 0.993422 K\n0.266840 0.390866 0.244399 Zn\n0.233160 0.609134 0.744399 Zn\n0.733160 0.890866 0.255601 Zn\n0.766840 0.109134 0.755601 Zn\n0.174141 0.566633 0.273939 H\n0.325859 0.433367 0.773939 H\n0.825859 0.066633 0.226061 H\n0.674141 0.933367 0.726061 H\n0.098676 0.080714 0.746075 Cl\n0.401324 0.919286 0.246075 Cl\n0.901324 0.580714 0.753925 Cl\n0.598676 0.419286 0.253925 Cl\n0.149935 0.364872 0.066874 Cl\n0.350065 0.635128 0.566874 Cl\n0.850065 0.864872 0.433126 Cl\n0.649935 0.135128 0.933126 Cl\n0.107492 0.272660 0.383751 Cl\n0.392508 0.727340 0.883751 Cl\n0.892508 0.772660 0.116249 Cl\n0.607492 0.227340 0.616249 Cl\n",
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],
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"volume": 708.2037831298721,
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"formula_full": "K4 Zn4 H4 Cl12",
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},
{
"id": "mp-771498",
"created_at": "2022-09-04T14:48:13.577875Z",
"structure_string": "Li4 Ti3 Fe5 O16\n1.0\n5.863295 -0.043644 0.017855\n-2.968898 5.105544 -0.001048\n0.030517 0.015712 9.607924\nLi Ti Fe O\n4 3 5 16\ndirect\n0.338626 0.665308 0.891685 Li\n0.986777 0.994421 0.996469 Li\n0.990770 0.991012 0.496478 Li\n0.669836 0.335347 0.396899 Li\n0.173271 0.833168 0.214734 Ti\n0.173838 0.341014 0.216776 Ti\n0.340785 0.178276 0.714739 Ti\n0.338652 0.676115 0.492532 Fe\n0.657842 0.829716 0.212373 Fe\n0.676551 0.340936 0.992105 Fe\n0.830810 0.657985 0.713031 Fe\n0.830951 0.168274 0.713986 Fe\n0.164937 0.840912 0.602021 O\n0.038082 0.519731 0.334715 O\n0.324261 0.662175 0.102352 O\n0.998289 0.999069 0.309686 O\n0.004508 0.993183 0.811211 O\n0.157950 0.323778 0.601791 O\n0.481080 0.963940 0.336252 O\n0.479460 0.517651 0.336849 O\n0.327735 0.163487 0.100592 O\n0.672485 0.830667 0.604259 O\n0.516720 0.476476 0.837266 O\n0.527396 0.038768 0.835007 O\n0.659052 0.332903 0.602379 O\n0.837766 0.675619 0.103716 O\n0.963858 0.486873 0.834449 O\n0.837713 0.163495 0.103484 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.097194748422301,
"density_atomic": 0.0977763801727931,
"volume": 286.3677296144287,
"volume_molar": 6.159095631641822,
"formula_full": "Li4 Ti3 Fe5 O16",
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"updated_at": "2021-11-28T01:38:37.300000Z",
"spacegroup": 1
}
]
}