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{
"id": "mp-11738",
"created_at": "2022-09-04T14:40:31.467000Z",
"structure_string": "Na6 P2 S6 O2\n1.0\n4.812589 -5.848538 0.000000\n4.812589 5.848538 0.000000\n0.000000 0.000000 5.971021\nNa P S O\n6 2 6 2\ndirect\n0.915458 0.681636 0.253291 Na\n0.630894 0.369106 0.705189 Na\n0.369106 0.630894 0.205189 Na\n0.318364 0.084542 0.253291 Na\n0.084542 0.318364 0.753291 Na\n0.681636 0.915458 0.753291 Na\n0.794250 0.205750 0.145570 P\n0.205750 0.794250 0.645570 P\n0.045025 0.310752 0.271162 S\n0.620909 0.379091 0.231218 S\n0.379091 0.620909 0.731218 S\n0.954975 0.689248 0.771162 S\n0.689248 0.954975 0.271162 S\n0.310752 0.045025 0.771162 S\n0.803046 0.196954 0.887216 O\n0.196954 0.803046 0.387215 O\n",
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{
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"nsites": 22,
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"formula_full": "Sb2 S2 Cl18",
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"updated_at": "2021-11-28T01:34:51.505000Z",
"spacegroup": 166
},
{
"id": "mp-29496",
"created_at": "2022-09-04T14:40:31.471288Z",
"structure_string": "Pd1 Se2 Br6\n1.0\n5.041842 0.000000 0.000000\n-0.227175 7.391962 0.000000\n-0.948161 -2.686099 8.924578\nPd Se Br\n1 2 6\ndirect\n0.000000 0.500000 0.500000 Pd\n0.687532 0.285489 0.304842 Se\n0.312468 0.714511 0.695158 Se\n0.308642 0.621617 0.354988 Br\n0.691358 0.378383 0.645012 Br\n0.746716 0.326010 0.068198 Br\n0.082577 0.996942 0.712705 Br\n0.917423 0.003058 0.287295 Br\n0.253284 0.673990 0.931802 Br\n",
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"formula_full": "Pd1 Se2 Br6",
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"formula_anonymous": "AB2C6",
"energy": -27.29035615,
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},
{
"id": "mp-1034098",
"created_at": "2022-09-04T14:40:31.476357Z",
"structure_string": "K1 Rb1 Mg14 O15\n1.0\n4.264764 0.000000 0.000000\n0.000000 8.588588 0.000000\n0.000000 0.000000 9.614442\nK Rb Mg O\n1 1 14 15\ndirect\n0.000000 0.000000 0.034163 K\n0.000000 0.500000 0.596128 Rb\n0.000000 0.500000 0.031032 Mg\n0.000000 0.000000 0.501300 Mg\n0.500000 0.758572 0.995766 Mg\n0.500000 0.241428 0.995766 Mg\n0.500000 0.736197 0.504652 Mg\n0.500000 0.263803 0.504652 Mg\n0.500000 0.000000 0.729677 Mg\n0.500000 0.500000 0.809894 Mg\n0.500000 0.000000 0.288866 Mg\n0.500000 0.500000 0.248445 Mg\n0.000000 0.779381 0.747898 Mg\n0.000000 0.220619 0.747898 Mg\n0.000000 0.743641 0.285490 Mg\n0.000000 0.256359 0.285490 Mg\n0.000000 0.000000 0.716831 O\n0.000000 0.000000 0.288425 O\n0.000000 0.500000 0.234338 O\n0.500000 0.716010 0.727105 O\n0.500000 0.283990 0.727105 O\n0.500000 0.763875 0.228273 O\n0.500000 0.236125 0.228273 O\n0.500000 0.000000 0.935025 O\n0.500000 0.500000 0.012137 O\n0.500000 0.000000 0.507278 O\n0.500000 0.500000 0.455712 O\n0.000000 0.709026 0.943083 O\n0.000000 0.290974 0.943083 O\n0.000000 0.765907 0.498107 O\n0.000000 0.234093 0.498107 O\n",
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"formula_full": "K1 Rb1 Mg14 O15",
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"updated_at": "2021-11-28T01:35:02.891000Z",
"spacegroup": 25
},
{
"id": "mp-1179690",
"created_at": "2022-09-04T14:40:31.713051Z",
"structure_string": "Rh8 O12\n1.0\n3.062495 0.000000 0.000000\n0.000000 7.744365 0.000000\n0.000000 0.000000 9.206702\nRh O\n8 12\ndirect\n0.250000 0.484215 0.339008 Rh\n0.250000 0.984215 0.160992 Rh\n0.750000 0.515785 0.660992 Rh\n0.750000 0.015785 0.839008 Rh\n0.250000 0.325363 0.966492 Rh\n0.250000 0.825363 0.533508 Rh\n0.750000 0.674637 0.033508 Rh\n0.750000 0.174637 0.466492 Rh\n0.250000 0.535560 0.118592 O\n0.250000 0.035560 0.381408 O\n0.750000 0.464440 0.881408 O\n0.750000 0.964440 0.618592 O\n0.250000 0.358141 0.541823 O\n0.250000 0.858141 0.958177 O\n0.750000 0.641859 0.458177 O\n0.750000 0.141859 0.041823 O\n0.250000 0.169926 0.794233 O\n0.250000 0.669926 0.705767 O\n0.750000 0.830074 0.205767 O\n0.750000 0.330074 0.294233 O\n",
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"density": 7.720601927473621,
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"formula_full": "Rh8 O12",
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{
"id": "mp-571015",
"created_at": "2022-09-04T14:40:31.785346Z",
"structure_string": "Cu4 P16 Se16 I4\n1.0\n6.403750 -7.464846 0.000000\n6.403750 7.464846 0.000000\n0.000000 0.000000 12.609005\nCu P Se I\n4 16 16 4\ndirect\n0.099147 0.900853 0.500000 Cu\n0.400853 0.599147 0.000000 Cu\n0.599147 0.400853 0.000000 Cu\n0.900853 0.099147 0.500000 Cu\n0.721489 0.356049 0.145373 P\n0.221489 0.856049 0.354627 P\n0.856049 0.221489 0.354627 P\n0.253971 0.035903 0.245058 P\n0.143951 0.778511 0.645373 P\n0.964097 0.746029 0.754942 P\n0.278511 0.643951 0.854627 P\n0.643951 0.278511 0.854627 P\n0.746029 0.964097 0.754942 P\n0.246029 0.464097 0.745058 P\n0.356049 0.721489 0.145373 P\n0.464097 0.246029 0.745058 P\n0.753971 0.535903 0.254942 P\n0.035903 0.253971 0.245058 P\n0.535902 0.753971 0.254942 P\n0.778511 0.143951 0.645373 P\n0.333392 0.833392 0.750000 Se\n0.166608 0.666608 0.250000 Se\n0.470288 0.470288 0.691131 Se\n0.053814 0.648016 0.900082 Se\n0.648016 0.053814 0.900082 Se\n0.529712 0.529712 0.308869 Se\n0.833392 0.333392 0.750000 Se\n0.666608 0.166608 0.250000 Se\n0.970288 0.970288 0.808869 Se\n0.851984 0.446186 0.400082 Se\n0.351984 0.946186 0.099918 Se\n0.553814 0.148016 0.599918 Se\n0.029712 0.029712 0.191131 Se\n0.946186 0.351984 0.099918 Se\n0.148016 0.553814 0.599918 Se\n0.446186 0.851984 0.400082 Se\n0.829844 0.829844 0.475909 I\n0.170156 0.170156 0.524091 I\n0.329844 0.329844 0.024091 I\n0.670156 0.670156 0.975909 I\n",
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{
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{
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{
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"structure_string": "Lu1 U4 S5 O4\n1.0\n-1.895179 1.895179 17.270843\n1.895179 -1.895179 17.270843\n1.895179 1.895179 -17.270843\nLu U S O\n1 4 5 4\ndirect\n0.500000 0.500000 0.000000 Lu\n0.307648 0.307648 0.000000 U\n0.692352 0.692352 0.000000 U\n0.114170 0.114170 0.000000 U\n0.885830 0.885830 0.000000 U\n0.776989 0.776989 0.000000 S\n0.422949 0.422949 0.000000 S\n0.223011 0.223011 0.000000 S\n0.577051 0.577051 0.000000 S\n0.000000 0.000000 0.000000 S\n0.651036 0.151036 0.500000 O\n0.151036 0.651036 0.500000 O\n0.348964 0.848964 0.500000 O\n0.848964 0.348964 0.500000 O\n",
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],
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"formula_full": "Lu1 U4 S5 O4",
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{
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"structure_string": "Ba12 Co4 Sb8 O36\n1.0\n5.944713 0.001166 0.000937\n2.973759 -5.162435 14.702977\n-0.002013 -10.289969 0.012695\nBa Co Sb O\n12 4 8 36\ndirect\n0.374720 0.250436 0.374792 Ba\n0.874656 0.250662 0.874551 Ba\n0.124959 0.750081 0.125011 Ba\n0.625673 0.748815 0.625649 Ba\n0.956300 0.087336 0.289100 Ba\n0.456506 0.086983 0.790272 Ba\n0.793252 0.413294 0.126062 Ba\n0.293651 0.413566 0.626807 Ba\n0.206353 0.586430 0.873218 Ba\n0.706747 0.586704 0.373912 Ba\n0.043702 0.912661 0.710832 Ba\n0.543490 0.913025 0.209788 Ba\n0.249972 0.500064 0.249988 Co\n0.500038 0.999922 0.500047 Co\n0.750027 0.499945 0.750001 Co\n0.999965 0.000069 0.999941 Co\n0.326036 0.347855 0.992700 Sb\n0.825900 0.348132 0.492479 Sb\n0.674107 0.651859 0.007591 Sb\n0.173959 0.652151 0.507231 Sb\n0.575948 0.848024 0.909442 Sb\n0.075904 0.848191 0.409414 Sb\n0.424124 0.151868 0.090549 Sb\n0.924019 0.151917 0.590588 Sb\n0.625165 0.749673 0.106913 O\n0.125292 0.749685 0.606872 O\n0.374793 0.250239 0.893110 O\n0.874743 0.250405 0.393086 O\n0.847208 0.749930 0.884365 O\n0.347134 0.750076 0.384191 O\n0.152796 0.249959 0.115721 O\n0.652851 0.250038 0.615730 O\n0.597343 0.249869 0.115785 O\n0.097054 0.250044 0.615776 O\n0.402861 0.749945 0.884314 O\n0.902743 0.750144 0.384132 O\n0.707901 0.584042 0.877231 O\n0.207925 0.584276 0.377323 O\n0.457932 0.084140 0.288897 O\n0.957996 0.083931 0.789258 O\n0.788368 0.915690 0.957596 O\n0.288357 0.915907 0.457456 O\n0.704209 0.084247 0.042401 O\n0.204038 0.084228 0.542494 O\n0.461716 0.583878 0.123535 O\n0.962187 0.584039 0.623535 O\n0.295861 0.915704 0.957634 O\n0.795890 0.915825 0.457486 O\n0.211612 0.084260 0.042450 O\n0.711670 0.084145 0.542506 O\n0.292104 0.415689 0.122697 O\n0.792088 0.415991 0.622751 O\n0.537800 0.415957 0.876470 O\n0.038287 0.416127 0.376469 O\n0.954511 0.583850 0.123577 O\n0.454487 0.583955 0.623718 O\n0.045521 0.416043 0.876277 O\n0.545482 0.416152 0.376435 O\n0.542058 0.915862 0.711110 O\n0.042013 0.916068 0.210735 O\n",
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"elements": [
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"formula_full": "Ba12 Co4 Sb8 O36",
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"updated_at": "2021-11-28T01:35:02.084000Z",
"spacegroup": 194
},
{
"id": "mp-1026762",
"created_at": "2022-09-04T14:40:29.983191Z",
"structure_string": "La1 Mg14 Ga1\n1.0\n6.581977 0.124286 0.000000\n-3.183353 5.513729 0.000000\n0.000000 0.000000 10.353472\nLa Mg Ga\n1 14 1\ndirect\n0.144247 0.322123 0.125000 La\n0.166239 0.333119 0.625000 Mg\n0.159536 0.829767 0.625000 Mg\n0.640302 0.312685 0.125000 Mg\n0.666658 0.339158 0.625000 Mg\n0.640302 0.827615 0.125000 Mg\n0.666658 0.827498 0.625000 Mg\n0.339297 0.166133 0.382850 Mg\n0.339297 0.166133 0.867150 Mg\n0.339297 0.673165 0.382850 Mg\n0.339297 0.673165 0.867150 Mg\n0.828103 0.164052 0.387981 Mg\n0.828103 0.164052 0.862019 Mg\n0.849159 0.674580 0.356112 Mg\n0.849159 0.674580 0.893888 Mg\n0.204348 0.852174 0.125000 Ga\n",
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"elements": [
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],
"chemical_system": "Ga-La-Mg",
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"formula_full": "La1 Mg14 Ga1",
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"updated_at": "2021-11-28T01:34:49.557000Z",
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}
]
}