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{
"id": "mp-1205043",
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"structure_string": "Rb14 Fe14 P16 H8 O72\n1.0\n8.331927 0.000000 0.000000\n0.000000 22.542219 0.000000\n-3.275132 0.000000 9.588628\nRb Fe P H O\n14 14 16 8 72\ndirect\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.368459 0.855250 0.233024 Rb\n0.631541 0.355250 0.266976 Rb\n0.631541 0.144750 0.766976 Rb\n0.368459 0.644750 0.733024 Rb\n0.072485 0.756913 0.398725 Rb\n0.927515 0.256913 0.101275 Rb\n0.927515 0.243087 0.601275 Rb\n0.072485 0.743087 0.898725 Rb\n0.877445 0.935431 0.391762 Rb\n0.122555 0.435431 0.108238 Rb\n0.122555 0.064569 0.608238 Rb\n0.877445 0.564569 0.891762 Rb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.603843 0.077882 0.384512 Fe\n0.396157 0.577882 0.115488 Fe\n0.396157 0.922118 0.615488 Fe\n0.603843 0.422118 0.884512 Fe\n0.484324 0.166450 0.078597 Fe\n0.515676 0.666450 0.421403 Fe\n0.515676 0.833550 0.921403 Fe\n0.484324 0.333550 0.578597 Fe\n0.220252 0.124389 0.216414 Fe\n0.779748 0.624389 0.283586 Fe\n0.779748 0.875611 0.783586 Fe\n0.220252 0.375611 0.716414 Fe\n0.501633 0.212334 0.375992 P\n0.498367 0.712334 0.124008 P\n0.498367 0.787666 0.624008 P\n0.501633 0.287666 0.875992 P\n0.156988 0.134155 0.926608 P\n0.843012 0.634155 0.573392 P\n0.843012 0.865845 0.073392 P\n0.156988 0.365845 0.426608 P\n0.841918 0.091444 0.188841 P\n0.158082 0.591444 0.311159 P\n0.158082 0.908556 0.811159 P\n0.841918 0.408556 0.688841 P\n0.307437 0.994943 0.318935 P\n0.692563 0.494943 0.181065 P\n0.692563 0.005057 0.681065 P\n0.307437 0.505057 0.818935 P\n0.253891 0.187042 0.491578 H\n0.746109 0.687042 0.008422 H\n0.746109 0.812958 0.508422 H\n0.253891 0.312958 0.991578 H\n0.284986 0.218924 0.631864 H\n0.715014 0.718924 0.868136 H\n0.715014 0.781076 0.368136 H\n0.284986 0.281076 0.131864 H\n0.610667 0.160873 0.463886 O\n0.389333 0.660873 0.036114 O\n0.389333 0.839127 0.536114 O\n0.610667 0.339127 0.963886 O\n0.308895 0.196425 0.338548 O\n0.691105 0.696425 0.161452 O\n0.691105 0.803575 0.661452 O\n0.308895 0.303575 0.838548 O\n0.548116 0.224087 0.240770 O\n0.451884 0.724087 0.259230 O\n0.451884 0.775913 0.759230 O\n0.548116 0.275913 0.740770 O\n0.457043 0.730152 0.537034 O\n0.542957 0.230152 0.962966 O\n0.542957 0.269848 0.462966 O\n0.457043 0.769848 0.037034 O\n0.109842 0.082011 0.012700 O\n0.890158 0.582011 0.487300 O\n0.890158 0.917989 0.987300 O\n0.109842 0.417989 0.512700 O\n0.011696 0.151586 0.799449 O\n0.988304 0.651586 0.700551 O\n0.988304 0.848414 0.200551 O\n0.011696 0.348414 0.299449 O\n0.212966 0.183559 0.045871 O\n0.787034 0.683559 0.454129 O\n0.787034 0.816441 0.954129 O\n0.212966 0.316441 0.545871 O\n0.327722 0.119867 0.900832 O\n0.672278 0.619867 0.599168 O\n0.672278 0.880133 0.099168 O\n0.327722 0.380133 0.400832 O\n0.881118 0.031682 0.131063 O\n0.118882 0.531682 0.368937 O\n0.118882 0.968318 0.868937 O\n0.881118 0.468318 0.631063 O\n0.688287 0.121341 0.078836 O\n0.311713 0.621341 0.421164 O\n0.311713 0.878659 0.921164 O\n0.688287 0.378659 0.578836 O\n0.803736 0.076173 0.326436 O\n0.196264 0.576173 0.173564 O\n0.196264 0.923827 0.673564 O\n0.803736 0.423827 0.826436 O\n0.989906 0.136732 0.224788 O\n0.010094 0.636732 0.275212 O\n0.010094 0.863268 0.775212 O\n0.989906 0.363268 0.724788 O\n0.726534 0.050996 0.578795 O\n0.273466 0.550996 0.921205 O\n0.273466 0.949004 0.421205 O\n0.726534 0.449004 0.078795 O\n0.257717 0.058239 0.356131 O\n0.742283 0.558239 0.143869 O\n0.742283 0.941761 0.643869 O\n0.257717 0.441761 0.856131 O\n0.501182 0.995519 0.336271 O\n0.498818 0.495519 0.163729 O\n0.498818 0.004481 0.663729 O\n0.501182 0.504481 0.836271 O\n0.204689 0.976771 0.168219 O\n0.795311 0.476771 0.331781 O\n0.795311 0.023229 0.831781 O\n0.204689 0.523229 0.668219 O\n0.446570 0.106477 0.207891 O\n0.553430 0.606477 0.292109 O\n0.553430 0.893523 0.792109 O\n0.446570 0.393523 0.707891 O\n0.240861 0.181659 0.584883 O\n0.759139 0.681659 0.915117 O\n0.759139 0.818341 0.415117 O\n0.240861 0.318341 0.084883 O\n",
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"spacegroup": 14
},
{
"id": "mp-1190061",
"created_at": "2022-09-04T14:47:23.380628Z",
"structure_string": "Eu10 Si6\n1.0\n-3.899757 3.899757 7.488436\n3.899757 -3.899757 7.488436\n3.899757 3.899757 -7.488436\nEu Si\n10 6\ndirect\n0.532887 0.032887 0.855477 Eu\n0.177411 0.677411 0.144523 Eu\n0.032887 0.177411 0.500000 Eu\n0.677411 0.532887 0.500000 Eu\n0.467113 0.967113 0.144523 Eu\n0.822589 0.322589 0.855477 Eu\n0.967113 0.822589 0.500000 Eu\n0.322589 0.467113 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Eu\n0.889557 0.389557 0.279114 Si\n0.110443 0.610443 0.720886 Si\n0.389557 0.110443 0.500000 Si\n0.610443 0.889557 0.500000 Si\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n",
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"density": 6.153676987643971,
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"formula_full": "Eu10 Si6",
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"energy": -142.84210681000002,
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},
{
"id": "mp-1208084",
"created_at": "2022-09-04T14:42:20.070392Z",
"structure_string": "Tm4 Fe34 C6\n1.0\n0.000000 0.000000 -8.327958\n-4.299602 -7.447128 0.000000\n-4.299602 7.447128 0.000000\nTm Fe C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Tm\n0.250000 0.333333 0.666667 Tm\n0.750000 0.000000 0.000000 Tm\n0.250000 0.000000 0.000000 Tm\n0.750000 0.622037 0.674182 Fe\n0.250000 0.377963 0.325818 Fe\n0.750000 0.052145 0.377963 Fe\n0.250000 0.947855 0.325818 Fe\n0.250000 0.947855 0.622037 Fe\n0.750000 0.052145 0.674182 Fe\n0.750000 0.325818 0.947855 Fe\n0.250000 0.674182 0.622037 Fe\n0.250000 0.674182 0.052145 Fe\n0.750000 0.325818 0.377963 Fe\n0.250000 0.377963 0.052145 Fe\n0.750000 0.622037 0.947855 Fe\n0.393213 0.666667 0.333333 Fe\n0.606787 0.333333 0.666667 Fe\n0.893213 0.333333 0.666667 Fe\n0.106787 0.666667 0.333333 Fe\n0.979995 0.832054 0.167946 Fe\n0.020005 0.167946 0.832054 Fe\n0.979995 0.335892 0.167946 Fe\n0.479995 0.167946 0.832054 Fe\n0.020005 0.664108 0.832054 Fe\n0.520005 0.832054 0.167946 Fe\n0.979995 0.832054 0.664108 Fe\n0.479995 0.664108 0.832054 Fe\n0.020005 0.167946 0.335892 Fe\n0.520005 0.335892 0.167946 Fe\n0.479995 0.167946 0.335892 Fe\n0.520005 0.832054 0.664108 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834549 0.165451 C\n0.250000 0.165451 0.834549 C\n0.750000 0.330903 0.165451 C\n0.250000 0.669097 0.834549 C\n0.750000 0.834549 0.669097 C\n0.250000 0.165451 0.330903 C\n",
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{
"id": "mp-23311",
"created_at": "2022-09-04T14:47:20.355770Z",
"structure_string": "Eu10 Br20\n1.0\n11.620542 0.000000 0.000000\n0.000000 11.620542 0.000000\n0.000000 0.000000 7.201288\nEu Br\n10 20\ndirect\n0.500000 0.000000 0.147789 Eu\n0.000000 0.500000 0.852211 Eu\n0.836630 0.852218 0.751553 Eu\n0.352218 0.663370 0.751553 Eu\n0.647782 0.336630 0.751553 Eu\n0.163370 0.147782 0.751553 Eu\n0.663370 0.647782 0.248447 Eu\n0.147782 0.836630 0.248447 Eu\n0.852218 0.163370 0.248447 Eu\n0.336630 0.352218 0.248447 Eu\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.707104 0.089439 0.902922 Br\n0.589439 0.792896 0.902922 Br\n0.410561 0.207104 0.902922 Br\n0.292896 0.910561 0.902922 Br\n0.792896 0.410561 0.097078 Br\n0.910561 0.707104 0.097078 Br\n0.209174 0.402309 0.622866 Br\n0.902309 0.290826 0.622866 Br\n0.097691 0.709174 0.622866 Br\n0.790826 0.597691 0.622866 Br\n0.290826 0.097691 0.377134 Br\n0.597691 0.209174 0.377134 Br\n0.402309 0.790826 0.377134 Br\n0.709174 0.902309 0.377134 Br\n0.207104 0.589439 0.097078 Br\n0.089439 0.292896 0.097078 Br\n",
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"volume": 972.4403015424302,
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"formula_full": "Eu10 Br20",
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{
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"structure_string": "Mn10 Cr8 O24\n1.0\n6.172223 0.000000 0.000000\n-0.028135 8.525053 0.000000\n-3.076305 -4.249233 9.203577\nMn Cr O\n10 8 24\ndirect\n0.415698 0.041468 0.333532 Mn\n0.085678 0.708367 0.667405 Mn\n0.749807 0.374523 0.001035 Mn\n0.914322 0.291633 0.332595 Mn\n0.584302 0.958532 0.666468 Mn\n0.250193 0.625477 0.998965 Mn\n0.837453 0.335232 0.669735 Mn\n0.500000 0.000000 0.000000 Mn\n0.162547 0.664768 0.330265 Mn\n0.500000 0.500000 0.500000 Mn\n0.167572 0.165758 0.833503 Cr\n0.832428 0.834242 0.166497 Cr\n0.669902 0.666246 0.834035 Cr\n0.330098 0.333754 0.165965 Cr\n0.000000 0.000000 0.500000 Cr\n0.334472 0.333428 0.667172 Cr\n0.000000 0.000000 0.000000 Cr\n0.665528 0.666572 0.332828 Cr\n0.631894 0.427457 0.335182 O\n0.303480 0.094309 0.666455 O\n0.969666 0.761923 0.001750 O\n0.356318 0.576350 0.179352 O\n0.023360 0.242951 0.513237 O\n0.688220 0.910271 0.847143 O\n0.493220 0.725875 0.481650 O\n0.165422 0.394158 0.815283 O\n0.831079 0.061797 0.148817 O\n0.175468 0.432687 0.321254 O\n0.862031 0.101526 0.666363 O\n0.527864 0.769260 0.999612 O\n0.696520 0.905691 0.333545 O\n0.368106 0.572543 0.664818 O\n0.030334 0.238077 0.998250 O\n0.976640 0.757049 0.486763 O\n0.643682 0.423650 0.820648 O\n0.311780 0.089729 0.152857 O\n0.834578 0.605842 0.184717 O\n0.506780 0.274125 0.518350 O\n0.168921 0.938203 0.851183 O\n0.137969 0.898474 0.333637 O\n0.824532 0.567313 0.678746 O\n0.472136 0.230740 0.000388 O\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.17026899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0004724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.035000Z",
"spacegroup": 1
}
]
}