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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.105252 0.000000 0.000000\n0.134753 5.879946 0.000000\n1.824767 0.438658 9.567401\nLi Mn Co O\n9 2 5 16\ndirect\n0.501143 0.246869 0.999441 Li\n0.258368 0.496001 0.254994 Li\n0.507929 0.756637 0.004841 Li\n0.247514 0.004054 0.254389 Li\n0.750040 0.004669 0.746512 Li\n0.745919 0.491432 0.742965 Li\n0.991606 0.744132 0.496224 Li\n0.997169 0.251127 0.499889 Li\n0.744422 0.247903 0.252129 Li\n0.996487 0.005934 0.005628 Mn\n0.998193 0.501627 0.004953 Mn\n0.506616 0.493328 0.492911 Co\n0.254925 0.754079 0.748860 Co\n0.750984 0.748668 0.250722 Co\n0.501278 0.996981 0.494610 Co\n0.251102 0.254523 0.746908 Co\n0.345473 0.006812 0.876356 O\n0.117063 0.242751 0.110012 O\n0.355465 0.510298 0.872754 O\n0.103897 0.773257 0.131962 O\n0.608038 0.754899 0.615409 O\n0.615133 0.260051 0.623411 O\n0.857910 0.515676 0.366723 O\n0.834491 0.972467 0.369383 O\n0.656048 0.523740 0.130494 O\n0.402225 0.729798 0.364640 O\n0.654846 0.987158 0.125857 O\n0.377245 0.233499 0.388060 O\n0.880594 0.233901 0.880129 O\n0.896158 0.763325 0.889207 O\n0.152985 0.996054 0.627254 O\n0.138732 0.498349 0.632371 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Li2 Lu6\n1.0\n3.419662 -5.923029 0.000000\n3.419662 5.923029 0.000000\n0.000000 0.000000 5.413763\nLi Lu\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.832134 0.167866 0.750000 Lu\n0.335731 0.167866 0.750000 Lu\n0.832134 0.664269 0.750000 Lu\n0.167866 0.832134 0.250000 Lu\n0.664269 0.832134 0.250000 Lu\n0.167866 0.335731 0.250000 Lu\n",
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"formula_full": "Li2 Lu6",
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{
"id": "mp-975170",
"created_at": "2022-09-04T14:44:00.884897Z",
"structure_string": "Rb2 Hg6\n1.0\n3.821519 -6.619065 0.000000\n3.821519 6.619065 0.000000\n0.000000 0.000000 5.646818\nRb Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.144779 0.289557 0.250000 Hg\n0.710443 0.855221 0.250000 Hg\n0.144779 0.855221 0.250000 Hg\n0.855221 0.710443 0.750000 Hg\n0.289557 0.144779 0.750000 Hg\n0.855221 0.144779 0.750000 Hg\n",
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{
"id": "mp-760368",
"created_at": "2022-09-04T14:44:00.934563Z",
"structure_string": "Li1 Mn5 O5 F1\n1.0\n1.744044 -3.020773 0.000000\n1.744044 3.020773 0.000000\n0.000000 0.000000 15.969543\nLi Mn O F\n1 5 5 1\ndirect\n0.666667 0.333333 0.841039 Li\n0.333333 0.666667 0.329185 Mn\n0.333333 0.666667 0.992887 Mn\n0.333333 0.666667 0.664487 Mn\n0.666667 0.333333 0.497263 Mn\n0.666667 0.333333 0.160796 Mn\n0.333333 0.666667 0.464309 O\n0.333333 0.666667 0.127832 O\n0.666667 0.333333 0.295793 O\n0.666667 0.333333 0.959201 O\n0.666667 0.333333 0.632725 O\n0.333333 0.666667 0.797514 F\n",
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"volume": 168.2666358888455,
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"formula_full": "Li1 Mn5 O5 F1",
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{
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"structure_string": "Mg12 Al2 Co2\n1.0\n4.856529 0.000000 0.000000\n0.000000 6.015504 0.000000\n0.000000 0.000000 10.529396\nMg Al Co\n12 2 2\ndirect\n0.500000 0.250412 0.416772 Mg\n0.500000 0.749588 0.416772 Mg\n0.000000 0.740789 0.087392 Mg\n0.000000 0.259211 0.087392 Mg\n0.000000 0.000000 0.331278 Mg\n0.000000 0.500000 0.324658 Mg\n0.500000 0.750412 0.916772 Mg\n0.500000 0.249588 0.916772 Mg\n0.000000 0.240789 0.587392 Mg\n0.000000 0.759211 0.587392 Mg\n0.000000 0.500000 0.831278 Mg\n0.000000 0.000000 0.824658 Mg\n0.500000 0.000000 0.168276 Al\n0.500000 0.500000 0.668276 Al\n0.500000 0.500000 0.167455 Co\n0.500000 0.000000 0.667455 Co\n",
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{
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{
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{
"id": "mp-1235688",
"created_at": "2022-09-04T14:44:00.857177Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.495225 -3.013251 2.429796\n4.493792 -3.007574 -2.427442\n3.939290 -3.011868 6.014573\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.512910 0.962881 0.524522 Rb\n0.385319 0.344359 0.269960 Li\n0.006297 0.498420 0.994020 Cu\n0.508016 0.000133 0.994022 Cu\n0.754148 0.509864 0.735698 H\n0.202941 0.567701 0.229436 H\n0.584150 0.509077 0.907457 H\n0.090180 0.184560 0.725066 S\n0.913411 0.790526 0.295302 S\n0.785744 0.017606 0.790833 O\n0.190763 0.423298 0.790889 O\n0.221693 0.965171 0.227927 O\n0.806706 0.549835 0.227521 O\n0.691645 0.432666 0.875802 O\n0.300910 0.591163 0.107998 O\n0.191350 0.007264 0.801354 O\n0.811817 0.966511 0.221096 O\n0.185570 0.297535 0.517026 O\n0.824602 0.672350 0.501404 O\n",
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{
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"formula_anonymous": "AB2C3",
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"energy_per_atom": -6.041819481666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.25091689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0359906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.828000Z",
"spacegroup": 166
}
]
}