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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.095191 0.000000 0.000000\n-0.058113 5.875597 0.000000\n-2.412078 -1.650049 7.138135\nLi Mn Co O\n7 2 3 12\ndirect\n0.499191 0.251269 0.000351 Li\n0.493055 0.406009 0.662749 Li\n0.495524 0.749725 0.998644 Li\n0.502169 0.924319 0.661326 Li\n0.506678 0.083585 0.337636 Li\n0.503767 0.580633 0.335618 Li\n0.000250 0.166370 0.667539 Li\n0.997618 0.003605 0.997305 Mn\n0.996674 0.670076 0.666196 Mn\n0.000137 0.328997 0.339087 Co\n0.999844 0.498855 0.997420 Co\n0.005829 0.843902 0.343612 Co\n0.771306 0.036663 0.164020 O\n0.778852 0.212736 0.857857 O\n0.787445 0.545142 0.168261 O\n0.765396 0.730270 0.827112 O\n0.769387 0.855454 0.504060 O\n0.774364 0.389402 0.499380 O\n0.212900 0.476188 0.829644 O\n0.230975 0.625258 0.508746 O\n0.219281 0.948360 0.834147 O\n0.241678 0.112117 0.487311 O\n0.234924 0.271638 0.166936 O\n0.212754 0.789428 0.145041 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0970660852762935,
"density_atomic": 0.1123088590497766,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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{
"id": "mp-1041633",
"created_at": "2022-09-04T14:42:29.552341Z",
"structure_string": "Ca6 Ta12 Cu6 O42\n1.0\n8.988141 0.000000 0.000000\n0.000000 10.833602 0.000000\n0.000000 0.726883 10.902377\nCa Ta Cu O\n6 12 6 42\ndirect\n0.442548 0.573598 0.840043 Ca\n0.945817 0.750000 0.500000 Ca\n0.442548 0.926402 0.159957 Ca\n0.054183 0.250000 0.500000 Ca\n0.557452 0.426402 0.159957 Ca\n0.557452 0.073598 0.840043 Ca\n0.197723 0.290181 0.831712 Ta\n0.751375 0.381667 0.838815 Ta\n0.248625 0.881667 0.838815 Ta\n0.802277 0.790181 0.831712 Ta\n0.304657 0.966219 0.524830 Ta\n0.751375 0.118333 0.161185 Ta\n0.695343 0.466219 0.524830 Ta\n0.248625 0.618333 0.161185 Ta\n0.304657 0.533781 0.475170 Ta\n0.695343 0.033781 0.475170 Ta\n0.802277 0.709819 0.168288 Ta\n0.197723 0.209819 0.168288 Ta\n0.925061 0.410732 0.199513 Cu\n0.074939 0.589268 0.800487 Cu\n0.428366 0.250000 0.500000 Cu\n0.925061 0.089268 0.800487 Cu\n0.571634 0.750000 0.500000 Cu\n0.074939 0.910732 0.199513 Cu\n0.770886 0.961283 0.798917 O\n0.770322 0.290670 0.163778 O\n0.855669 0.750000 0.000000 O\n0.873779 0.106103 0.488868 O\n0.382823 0.570685 0.047026 O\n0.936930 0.714760 0.727965 O\n0.355935 0.943110 0.696711 O\n0.126221 0.606103 0.488868 O\n0.728629 0.867985 0.528397 O\n0.382823 0.929315 0.952974 O\n0.728629 0.632015 0.471603 O\n0.443609 0.884444 0.430649 O\n0.929921 0.036348 0.154154 O\n0.063070 0.214760 0.727965 O\n0.644065 0.056890 0.303289 O\n0.355935 0.556890 0.303289 O\n0.936930 0.785240 0.272035 O\n0.617177 0.429315 0.952974 O\n0.229114 0.461283 0.798917 O\n0.556391 0.115556 0.569351 O\n0.378750 0.278531 0.187233 O\n0.271371 0.132015 0.471603 O\n0.070079 0.536348 0.154154 O\n0.271371 0.367985 0.528397 O\n0.873779 0.393897 0.511132 O\n0.556391 0.384444 0.430649 O\n0.126221 0.893897 0.511132 O\n0.621250 0.778531 0.187233 O\n0.621250 0.721469 0.812767 O\n0.070079 0.963652 0.845846 O\n0.063070 0.285240 0.272035 O\n0.770886 0.538717 0.201083 O\n0.144331 0.250000 0.000000 O\n0.229678 0.790670 0.163778 O\n0.617177 0.070685 0.047026 O\n0.929921 0.463652 0.845846 O\n0.229114 0.038717 0.201083 O\n0.770322 0.209330 0.836222 O\n0.443609 0.615556 0.569351 O\n0.644065 0.443110 0.696711 O\n0.229678 0.709330 0.836222 O\n0.378750 0.221469 0.812767 O\n",
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"volume": 1061.607429082194,
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"formula_full": "Ca6 Ta12 Cu6 O42",
"formula_reduced": "CaTa2CuO7",
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"energy_uncorrected": -546.6492086,
"band_gap": 0.2957000000000001,
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"updated_at": "2021-11-28T01:35:50.168000Z",
"spacegroup": 13
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{
"id": "mp-1217028",
"created_at": "2022-09-04T14:42:39.444770Z",
"structure_string": "Ti1 B2 Mo1\n1.0\n1.589974 -4.227824 0.000000\n1.589974 4.227824 0.000000\n0.000000 0.000000 3.087708\nTi B Mo\n1 2 1\ndirect\n0.853034 0.146966 0.000000 Ti\n0.441699 0.558301 0.500000 B\n0.559434 0.440566 0.000000 B\n0.145833 0.854167 0.500000 Mo\n",
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],
"chemical_system": "B-Mo-Ti",
"density": 6.617403257746276,
"density_atomic": 0.09635779433497697,
"volume": 41.51195061703522,
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"formula_full": "Ti1 B2 Mo1",
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"updated_at": "2021-11-28T01:35:52.070000Z",
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]
}