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{
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{
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{
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"created_at": "2022-09-04T14:43:17.703527Z",
"structure_string": "La2 Al3 Cu7\n1.0\n4.192941 0.000000 0.000000\n0.000000 5.265381 0.000000\n0.000000 0.093640 9.074821\nLa Al Cu\n2 3 7\ndirect\n0.000000 0.250327 0.749170 La\n0.000000 0.749673 0.250830 La\n0.500000 0.744942 0.744581 Al\n0.500000 0.255058 0.255419 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.251299 0.083058 Cu\n0.000000 0.750161 0.582660 Cu\n0.000000 0.748701 0.916942 Cu\n0.000000 0.249839 0.417340 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n",
"nsites": 12,
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"spacegroup": 10
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{
"id": "mp-1199083",
"created_at": "2022-09-04T14:43:17.706163Z",
"structure_string": "C16 N36 O12\n1.0\n6.807281 0.000000 0.000000\n0.000000 11.662617 0.000000\n0.000000 0.000000 12.893499\nC N O\n16 36 12\ndirect\n0.147805 0.630364 0.734418 C\n0.647805 0.369636 0.265582 C\n0.647805 0.130364 0.765582 C\n0.147805 0.869636 0.234418 C\n0.323226 0.560215 0.596913 C\n0.823226 0.439785 0.403087 C\n0.823226 0.060215 0.903087 C\n0.323226 0.939785 0.096913 C\n0.438896 0.534011 0.761446 C\n0.938896 0.465989 0.238554 C\n0.938896 0.034011 0.738554 C\n0.438896 0.965989 0.261446 C\n0.945165 0.707285 0.869467 C\n0.445165 0.292715 0.130533 C\n0.445165 0.207285 0.630533 C\n0.945165 0.792715 0.369467 C\n0.162957 0.619723 0.629653 N\n0.662957 0.380277 0.370347 N\n0.662957 0.119723 0.870347 N\n0.162957 0.880277 0.129653 N\n0.463914 0.513427 0.658526 N\n0.963914 0.486573 0.341474 N\n0.963914 0.013427 0.841474 N\n0.463914 0.986573 0.158526 N\n0.282866 0.590660 0.803556 N\n0.782866 0.409340 0.196444 N\n0.782866 0.090660 0.696444 N\n0.282866 0.909340 0.303556 N\n0.345049 0.547545 0.492809 N\n0.845049 0.452455 0.507191 N\n0.845049 0.047545 0.007191 N\n0.345049 0.952455 0.992809 N\n0.581139 0.494140 0.825649 N\n0.081139 0.505860 0.174351 N\n0.081139 0.994140 0.674351 N\n0.581139 0.005860 0.325649 N\n0.982278 0.685511 0.765902 N\n0.482278 0.314489 0.234098 N\n0.482278 0.185511 0.734098 N\n0.982278 0.814489 0.265902 N\n0.767644 0.759365 0.882042 N\n0.267644 0.240635 0.117958 N\n0.267644 0.259365 0.617958 N\n0.767644 0.740635 0.382042 N\n0.067103 0.683038 0.947426 N\n0.567103 0.316962 0.052574 N\n0.567103 0.183038 0.552574 N\n0.067103 0.816962 0.447426 N\n0.550095 0.842662 0.626757 N\n0.050095 0.157338 0.373243 N\n0.050095 0.342662 0.873243 N\n0.550095 0.657338 0.126757 N\n0.467216 0.893662 0.553987 O\n0.967216 0.106338 0.446013 O\n0.967216 0.393662 0.946013 O\n0.467216 0.606338 0.053987 O\n0.490216 0.855389 0.718659 O\n0.990216 0.144611 0.281341 O\n0.990216 0.355389 0.781341 O\n0.490216 0.644611 0.218659 O\n0.694631 0.777686 0.609689 O\n0.194631 0.222314 0.390311 O\n0.194631 0.277686 0.890311 O\n0.694631 0.722314 0.109689 O\n",
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"density_atomic": 0.06252295432804952,
"volume": 1023.6240543625086,
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"formula_full": "C16 N36 O12",
"formula_reduced": "C4(N3O)3",
"formula_anonymous": "A3B4C9",
"energy": -466.15804521,
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"spacegroup": 33
},
{
"id": "mp-1219525",
"created_at": "2022-09-04T14:43:17.706028Z",
"structure_string": "Re2 B2 Mo2\n1.0\n2.794114 -2.794114 -2.347763\n-2.746487 -2.746487 2.347763\n-2.746487 -2.746487 -2.347763\nRe B Mo\n2 2 2\ndirect\n0.162178 0.831089 0.668911 Re\n0.837822 0.168911 0.331089 Re\n0.000000 0.250000 0.750000 B\n0.000000 0.750000 0.250000 B\n0.500000 0.332424 0.832424 Mo\n0.500000 0.667576 0.167576 Mo\n",
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{
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"structure_string": "Al2 Hg1 Se4\n1.0\n-2.940321 2.940321 5.461965\n2.940321 -2.940321 5.461965\n2.940321 2.940321 -5.461965\nAl Hg Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.865511 0.408139 0.997393 Se\n0.410746 0.868118 0.002607 Se\n0.591861 0.589254 0.457372 Se\n0.131882 0.134489 0.542628 Se\n",
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"volume": 188.88540234601814,
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"formula_full": "Al2 Hg1 Se4",
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{
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"structure_string": "Sr2 Zr2 N4\n1.0\n4.087260 0.000000 0.000000\n0.000000 4.087260 0.000000\n0.000000 0.000000 8.340649\nSr Zr N\n2 2 4\ndirect\n0.000000 0.500000 0.141461 Sr\n0.500000 0.000000 0.858539 Sr\n0.000000 0.500000 0.594711 Zr\n0.500000 0.000000 0.405289 Zr\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.838158 N\n0.500000 0.000000 0.161842 N\n",
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{
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"structure_string": "Y6 Si6 Ir12\n1.0\n2.790792 -4.833794 0.000000\n2.790792 4.833794 0.000000\n0.000000 0.000000 15.196176\nY Si Ir\n6 6 12\ndirect\n0.333333 0.666667 0.539101 Y\n0.666667 0.333333 0.460899 Y\n0.666667 0.333333 0.039101 Y\n0.333333 0.666667 0.960899 Y\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.000000 0.000000 0.250000 Si\n0.000000 0.000000 0.750000 Si\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.167456 0.334912 0.130523 Ir\n0.832544 0.665088 0.869477 Ir\n0.665088 0.832544 0.130523 Ir\n0.832544 0.665088 0.630523 Ir\n0.334912 0.167456 0.869477 Ir\n0.167456 0.334912 0.369477 Ir\n0.167456 0.832544 0.130523 Ir\n0.334912 0.167456 0.630523 Ir\n0.832544 0.167456 0.869477 Ir\n0.665088 0.832544 0.369477 Ir\n0.832544 0.167456 0.630523 Ir\n0.167456 0.832544 0.369477 Ir\n",
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{
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"structure_string": "Ti1 Pb9 O11\n1.0\n9.176480 0.000000 0.000000\n0.000000 9.176480 0.000000\n0.000000 0.000000 4.734389\nTi Pb O\n1 9 11\ndirect\n0.500000 0.500000 0.007636 Ti\n0.302044 0.901495 0.758466 Pb\n0.400155 0.201622 0.254623 Pb\n0.098505 0.302044 0.758466 Pb\n0.201622 0.599845 0.254623 Pb\n0.901495 0.697956 0.758466 Pb\n0.000000 0.000000 0.242440 Pb\n0.697956 0.098505 0.758466 Pb\n0.798378 0.400155 0.254623 Pb\n0.599845 0.798378 0.254623 Pb\n0.404616 0.695027 0.978560 O\n0.197662 0.106750 0.002851 O\n0.304973 0.404616 0.978560 O\n0.000000 0.500000 0.011532 O\n0.106750 0.802338 0.002851 O\n0.802338 0.893250 0.002851 O\n0.893250 0.197662 0.002851 O\n0.595384 0.304973 0.978560 O\n0.500000 0.500000 0.379326 O\n0.695027 0.595384 0.978560 O\n0.500000 0.000000 0.011532 O\n",
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{
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],
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"formula_full": "Sr4 U8 I8 O52",
"formula_reduced": "SrU2I2O13",
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"energy_uncorrected": -492.26737164,
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"updated_at": "2021-11-28T01:36:15.364000Z",
"spacegroup": 14
},
{
"id": "mp-1185945",
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"structure_string": "Mg1 Pt5\n1.0\n1.405019 -7.206094 0.000000\n1.405019 7.206094 0.000000\n0.000000 0.000000 4.670215\nMg Pt\n1 5\ndirect\n0.784262 0.215738 0.500000 Mg\n0.991202 0.008798 0.000000 Pt\n0.326562 0.673438 0.000000 Pt\n0.659145 0.340855 0.000000 Pt\n0.448158 0.551842 0.500000 Pt\n0.123911 0.876089 0.500000 Pt\n",
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"updated_at": "2021-11-28T01:36:08.251000Z",
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},
{
"id": "mp-1180385",
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"structure_string": "Mo4 P4 Ru4\n1.0\n12.677717 0.000000 0.000000\n0.000000 5.704738 0.000000\n0.000000 0.000000 6.105199\nMo P Ru\n4 4 4\ndirect\n0.750000 0.071769 0.157612 Mo\n0.250000 0.928231 0.842388 Mo\n0.750000 0.571769 0.342388 Mo\n0.250000 0.428231 0.657612 Mo\n0.250000 0.295303 0.020991 P\n0.750000 0.704697 0.979009 P\n0.250000 0.795303 0.479009 P\n0.750000 0.204697 0.520991 P\n0.250000 0.667751 0.129914 Ru\n0.750000 0.332249 0.870086 Ru\n0.250000 0.167751 0.370086 Ru\n0.750000 0.832249 0.629914 Ru\n",
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]
}