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{
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{
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{
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{
"id": "mp-31287",
"created_at": "2022-09-04T14:42:38.391637Z",
"structure_string": "Tl24 Pd8 Br40\n1.0\n8.145960 0.000000 0.000000\n0.000000 17.336088 0.000000\n0.000000 0.000000 17.457996\nTl Pd Br\n24 8 40\ndirect\n0.617316 0.065267 0.303673 Tl\n0.117316 0.434733 0.696327 Tl\n0.382684 0.565267 0.196327 Tl\n0.882684 0.934733 0.803673 Tl\n0.382684 0.934733 0.696327 Tl\n0.882684 0.565267 0.303673 Tl\n0.617316 0.434733 0.803673 Tl\n0.117316 0.065267 0.196327 Tl\n0.419133 0.200282 0.647053 Tl\n0.919133 0.299718 0.352947 Tl\n0.580867 0.700282 0.852947 Tl\n0.080867 0.799718 0.147053 Tl\n0.580867 0.799718 0.352947 Tl\n0.080867 0.700282 0.647053 Tl\n0.419133 0.299718 0.147053 Tl\n0.919133 0.200282 0.852947 Tl\n0.895261 0.094019 0.587244 Tl\n0.395261 0.405981 0.412756 Tl\n0.104739 0.594019 0.912756 Tl\n0.604739 0.905981 0.087244 Tl\n0.104739 0.905981 0.412756 Tl\n0.604739 0.594019 0.587244 Tl\n0.895261 0.405981 0.087244 Tl\n0.395261 0.094019 0.912756 Tl\n0.308613 0.143498 0.427565 Pd\n0.808613 0.356502 0.572435 Pd\n0.691387 0.643498 0.072435 Pd\n0.191387 0.856502 0.927565 Pd\n0.691387 0.856502 0.572435 Pd\n0.191387 0.643498 0.427565 Pd\n0.308613 0.356502 0.927565 Pd\n0.808613 0.143498 0.072435 Pd\n0.572221 0.197967 0.473692 Br\n0.072221 0.302033 0.526308 Br\n0.427779 0.697967 0.026308 Br\n0.927779 0.802033 0.973692 Br\n0.427779 0.802033 0.526308 Br\n0.927779 0.697967 0.473692 Br\n0.572221 0.302033 0.973692 Br\n0.072221 0.197967 0.026308 Br\n0.291906 0.054716 0.538128 Br\n0.791906 0.445284 0.461872 Br\n0.708094 0.554716 0.961872 Br\n0.208094 0.945284 0.038128 Br\n0.708094 0.945284 0.461872 Br\n0.208094 0.554716 0.538128 Br\n0.291906 0.445284 0.038128 Br\n0.791906 0.054716 0.961872 Br\n0.316338 0.230553 0.316309 Br\n0.816338 0.269447 0.683691 Br\n0.683662 0.730553 0.183691 Br\n0.183662 0.769447 0.816309 Br\n0.683662 0.769447 0.683691 Br\n0.183662 0.730553 0.316309 Br\n0.316338 0.269447 0.816309 Br\n0.816338 0.230553 0.183691 Br\n0.038544 0.094960 0.382833 Br\n0.538544 0.405040 0.617167 Br\n0.961456 0.594960 0.117167 Br\n0.461456 0.905040 0.882833 Br\n0.961456 0.905040 0.617167 Br\n0.461456 0.594960 0.382833 Br\n0.038544 0.405040 0.882833 Br\n0.538544 0.094960 0.117167 Br\n0.368630 0.931997 0.262581 Br\n0.868630 0.568003 0.737419 Br\n0.631370 0.431997 0.237419 Br\n0.131370 0.068003 0.762581 Br\n0.631370 0.068003 0.737419 Br\n0.131370 0.431997 0.262581 Br\n0.368630 0.568003 0.762581 Br\n0.868630 0.931997 0.237419 Br\n",
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{
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"structure_string": "Li8 U8 F40\n1.0\n-7.489451 7.489451 3.312306\n7.489451 -7.489451 3.312306\n7.489451 7.489451 -3.312306\nLi U F\n8 8 40\ndirect\n0.689023 0.175008 0.653426 Li\n0.285597 0.439023 0.014015 Li\n0.425008 0.271582 0.985985 Li\n0.521582 0.035597 0.346574 Li\n0.560977 0.574992 0.846574 Li\n0.964403 0.310977 0.485985 Li\n0.824992 0.478418 0.514015 Li\n0.728418 0.714403 0.153426 Li\n0.323180 0.691511 0.756445 U\n0.816735 0.073180 0.131670 U\n0.941511 0.685066 0.868330 U\n0.935066 0.566735 0.243555 U\n0.926820 0.058489 0.743555 U\n0.433265 0.676820 0.368330 U\n0.308489 0.064934 0.631670 U\n0.314934 0.183265 0.256445 U\n0.944375 0.780951 0.233862 F\n0.960513 0.694375 0.663424 F\n0.030951 0.297089 0.336576 F\n0.547089 0.710513 0.766138 F\n0.305625 0.969049 0.266138 F\n0.289487 0.055625 0.836576 F\n0.219049 0.452911 0.163424 F\n0.702911 0.039487 0.733862 F\n0.697459 0.831448 0.284378 F\n0.663081 0.447459 0.366011 F\n0.081448 0.297070 0.633989 F\n0.547070 0.413081 0.715622 F\n0.552541 0.918552 0.215622 F\n0.586919 0.302541 0.133989 F\n0.168552 0.452930 0.866011 F\n0.702930 0.336919 0.784378 F\n0.015657 0.056589 0.176297 F\n0.089360 0.765657 0.459068 F\n0.306589 0.630292 0.540932 F\n0.880292 0.839360 0.823703 F\n0.234343 0.693411 0.323703 F\n0.160640 0.984343 0.040932 F\n0.943411 0.119708 0.959068 F\n0.369708 0.910640 0.676297 F\n0.391810 0.440640 0.362647 F\n0.279163 0.141810 0.451170 F\n0.690640 0.827993 0.548830 F\n0.077993 0.029163 0.637353 F\n0.858190 0.309360 0.137353 F\n0.970837 0.608190 0.048830 F\n0.559360 0.922007 0.951170 F\n0.172007 0.720837 0.862647 F\n0.437144 0.402275 0.131828 F\n0.555316 0.187144 0.534869 F\n0.652275 0.020447 0.465131 F\n0.270447 0.305316 0.868172 F\n0.812856 0.347725 0.368172 F\n0.694684 0.562856 0.965131 F\n0.597725 0.729553 0.034869 F\n0.979553 0.444684 0.631828 F\n",
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{
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"structure_string": "Ba2 Li1 Y2 Fe4 O10\n1.0\n3.872239 0.000000 0.000000\n0.000000 8.864830 0.174021\n0.000000 0.181444 8.120220\nBa Li Y Fe O\n2 1 2 4 10\ndirect\n0.000000 0.987299 0.551488 Ba\n0.000000 0.104918 0.009131 Ba\n0.500000 0.862789 0.977196 Li\n0.000000 0.515898 0.021260 Y\n0.000000 0.525055 0.501726 Y\n0.499999 0.741360 0.254740 Fe\n0.499999 0.309472 0.736138 Fe\n0.499999 0.316656 0.267534 Fe\n0.499999 0.704446 0.749305 Fe\n0.499999 0.729296 0.491583 O\n0.499999 0.398652 0.493676 O\n0.499999 0.659078 0.019702 O\n0.499999 0.338741 0.990666 O\n0.000000 0.622204 0.754162 O\n0.000000 0.314687 0.246603 O\n0.000000 0.652729 0.255773 O\n0.000000 0.263218 0.715388 O\n0.499999 0.948738 0.185059 O\n0.499999 0.946430 0.770537 O\n",
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{
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O\n0.164049 0.020028 0.536102 O\n0.520028 0.872053 0.036102 O\n0.016074 0.372053 0.036102 O\n0.127947 0.479972 0.463898 O\n0.835951 0.979972 0.463898 O\n0.479972 0.127947 0.963898 O\n0.983926 0.627947 0.963898 O\n0.323382 0.854967 0.488645 O\n0.665263 0.354967 0.488645 O\n0.133678 0.165263 0.988645 O\n0.354967 0.665263 0.988645 O\n0.676618 0.145033 0.511355 O\n0.334737 0.645033 0.511355 O\n0.866322 0.834737 0.011355 O\n0.645033 0.334737 0.011355 O\n0.823382 0.633678 0.488645 O\n0.165263 0.133678 0.488645 O\n0.633678 0.823382 0.988645 O\n0.854967 0.323382 0.988645 O\n0.176618 0.366322 0.511355 O\n0.834737 0.866322 0.511355 O\n0.366322 0.176618 0.011355 O\n0.145033 0.676618 0.011355 O\n0.347454 0.781150 0.281432 O\n0.433978 0.281150 0.281432 O\n0.000282 0.933978 0.781432 O\n0.281150 0.433978 0.781432 O\n0.652546 0.218850 0.718568 O\n0.566022 0.718850 0.718568 O\n0.999718 0.066022 0.218568 O\n0.718850 0.566022 0.218568 O\n0.847454 0.500282 0.281432 O\n0.933978 0.000282 0.281432 O\n0.500282 0.847454 0.781432 O\n0.781150 0.347454 0.781432 O\n0.152546 0.499718 0.718568 O\n0.066022 0.999718 0.718568 O\n0.499718 0.152546 0.218568 O\n0.218850 0.652546 0.218568 O\n0.750000 0.703716 -0.000000 O\n0.750000 0.203716 -0.000000 O\n0.796284 0.250000 0.500000 O\n0.203716 0.750000 0.500000 O\n0.250000 0.296284 0.000000 O\n0.250000 0.796284 -0.000000 O\n0.296284 0.250000 0.500000 O\n0.703716 0.750000 0.500000 O\n0.606695 0.554514 0.942148 O\n0.835454 0.054514 0.942148 O\n0.887634 0.335454 0.442148 O\n0.054514 0.835454 0.442148 O\n0.393305 0.445486 0.057852 O\n0.164546 0.945486 0.057852 O\n0.112366 0.664546 0.557852 O\n0.945486 0.164546 0.557852 O\n0.106695 0.387634 0.942148 O\n0.335454 0.887634 0.942148 O\n0.387634 0.106695 0.442148 O\n0.554514 0.606695 0.442148 O\n0.893305 0.612366 0.057852 O\n0.664546 0.112366 0.057852 O\n0.612366 0.893305 0.557852 O\n0.445486 0.393305 0.557852 O\n0.784710 0.656679 0.153208 O\n0.868498 0.156679 0.153208 O\n0.996529 0.368498 0.653208 O\n0.156679 0.868498 0.653208 O\n0.215290 0.343321 0.846792 O\n0.131502 0.843321 0.846792 O\n0.003471 0.631502 0.346792 O\n0.843321 0.131502 0.346792 O\n0.284710 0.496529 0.153208 O\n0.368498 0.996529 0.153208 O\n0.496529 0.284710 0.653208 O\n0.656679 0.784710 0.653208 O\n0.715290 0.503471 0.846792 O\n0.631502 0.003471 0.846792 O\n0.503471 0.715290 0.346792 O\n0.343321 0.215290 0.346792 O\n0.750000 0.457661 -0.000000 O\n0.750000 0.957661 -0.000000 O\n0.042339 0.250000 0.500000 O\n0.957661 0.750000 0.500000 O\n0.250000 0.542339 0.000000 O\n0.250000 0.042339 0.000000 O\n0.542339 0.250000 0.500000 O\n0.457661 0.750000 0.500000 O\n0.545235 0.620519 0.189672 O\n0.144437 0.120519 0.189672 O\n0.069153 0.644437 0.689672 O\n0.120519 0.144437 0.689672 O\n0.454765 0.379481 0.810328 O\n0.855563 0.879481 0.810328 O\n0.930847 0.355563 0.310328 O\n0.879481 0.855563 0.310328 O\n0.045235 0.569153 0.189672 O\n0.644437 0.069153 0.189672 O\n0.569153 0.045235 0.689672 O\n0.620519 0.545235 0.689672 O\n0.954765 0.430847 0.810328 O\n0.355563 0.930847 0.810328 O\n0.430847 0.954765 0.310328 O\n0.379481 0.454765 0.310328 O\n",
"nsites": 296,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-O",
"density": 1.6060721979901942,
"density_atomic": 0.10551336108484624,
"volume": 2805.331921537199,
"volume_molar": 5.707467469600773,
"formula_full": "Al8 H128 C48 O112",
"formula_reduced": "AlH16(C3O7)2",
"formula_anonymous": "AB6C14D16",
"energy": -1858.79841181,
"energy_per_atom": -6.279724364222973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1781.8544118100003,
"band_gap": 3.3858,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.877000Z",
"spacegroup": 142
}
]
}