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{
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{
"id": "mp-30991",
"created_at": "2022-09-04T14:40:08.204977Z",
"structure_string": "Ba2 I4 O12\n1.0\n4.188203 6.320903 0.000000\n-4.188203 6.320903 0.000000\n0.000000 5.269723 6.695620\nBa I O\n2 4 12\ndirect\n0.644811 0.355189 0.750000 Ba\n0.355189 0.644811 0.250000 Ba\n0.155996 0.208047 0.306825 I\n0.791953 0.844004 0.193175 I\n0.844004 0.791953 0.693175 I\n0.208047 0.155996 0.806825 I\n0.240703 0.926638 0.423894 O\n0.073362 0.759297 0.076106 O\n0.759297 0.073362 0.576106 O\n0.926638 0.240703 0.923894 O\n0.406259 0.302251 0.149253 O\n0.697749 0.593741 0.350747 O\n0.283655 0.084744 0.008297 O\n0.915256 0.716345 0.491703 O\n0.716345 0.915256 0.991703 O\n0.084744 0.283655 0.508297 O\n0.302251 0.406259 0.649253 O\n0.593741 0.697749 0.850747 O\n",
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{
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"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n4.882102 -8.250138 0.000947\n4.882543 8.250398 0.002081\n2.606004 0.000528 6.661054\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.068143 0.431400 0.324083 Li\n0.318034 0.181304 0.676453 Li\n0.569060 0.932163 0.322973 Li\n0.818438 0.681536 0.676458 Li\n0.756838 0.756234 0.271450 V\n0.494032 0.993255 0.728555 V\n0.257802 0.257067 0.267945 Fe\n0.992467 0.491835 0.732109 Fe\n0.348166 0.528686 0.522037 P\n0.849490 0.029859 0.521200 P\n0.671398 0.454930 0.085459 P\n0.171254 0.955220 0.085669 P\n0.294902 0.578231 0.914727 P\n0.795059 0.078964 0.914183 P\n0.220176 0.901328 0.478382 P\n0.721180 0.401077 0.478330 P\n0.190547 0.124072 0.084287 O\n0.015248 0.193429 0.394116 O\n0.207861 0.053230 0.491959 O\n0.279058 0.472908 0.116140 O\n0.488807 0.313068 0.146459 O\n0.333609 0.371459 0.482301 O\n0.197040 0.542450 0.507906 O\n0.698463 0.042250 0.505778 O\n0.556831 0.235102 0.605088 O\n0.056751 0.735534 0.605703 O\n0.625924 0.059942 0.917306 O\n0.125969 0.558772 0.916926 O\n0.344142 0.497066 0.753806 O\n0.752838 0.405718 0.246294 O\n0.252833 0.906007 0.246544 O\n0.690717 0.624047 0.081400 O\n0.514055 0.692972 0.395040 O\n0.707502 0.551242 0.494350 O\n0.878729 0.415796 0.517764 O\n0.378284 0.916746 0.517699 O\n0.937121 0.262056 0.852293 O\n0.437688 0.760462 0.852865 O\n0.274706 0.971023 0.884712 O\n0.777244 0.470964 0.884101 O\n0.779354 0.975252 0.114914 O\n0.988638 0.812100 0.148524 O\n0.833795 0.871520 0.482377 O\n0.844229 0.997305 0.753335 O\n",
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"formula_full": "Li4 V2 Fe2 P8 O28",
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"spacegroup": 1
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{
"id": "mp-29709",
"created_at": "2022-09-04T14:40:08.209963Z",
"structure_string": "Hg12 P4 O16\n1.0\n5.145749 0.000000 0.000000\n0.000000 9.007088 0.000000\n0.000000 7.846493 12.236846\nHg P O\n12 4 16\ndirect\n0.152255 0.443679 0.375635 Hg\n0.361031 0.735478 0.950845 Hg\n0.138969 0.735478 0.450845 Hg\n0.638969 0.264522 0.049155 Hg\n0.861031 0.264522 0.549155 Hg\n0.652255 0.556321 0.124365 Hg\n0.847745 0.556321 0.624365 Hg\n0.347745 0.443679 0.875635 Hg\n0.369866 0.952729 0.588828 Hg\n0.869866 0.047271 0.911172 Hg\n0.630134 0.047271 0.411172 Hg\n0.130134 0.952729 0.088828 Hg\n0.113172 0.235807 0.226694 P\n0.886828 0.764193 0.773306 P\n0.613172 0.764193 0.273306 P\n0.386828 0.235807 0.726694 P\n0.495436 0.405716 0.719255 O\n0.995436 0.594284 0.780745 O\n0.504564 0.594284 0.280745 O\n0.004564 0.405716 0.219255 O\n0.084609 0.239432 0.729431 O\n0.584609 0.760568 0.770569 O\n0.915391 0.760568 0.270569 O\n0.415391 0.239432 0.229431 O\n0.484146 0.069196 0.835766 O\n0.026698 0.229556 0.126217 O\n0.515854 0.930804 0.164234 O\n0.015854 0.069196 0.335766 O\n0.473302 0.229556 0.626217 O\n0.973302 0.770444 0.873783 O\n0.526698 0.770444 0.373783 O\n0.984146 0.930804 0.664234 O\n",
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"formula_full": "Hg12 P4 O16",
"formula_reduced": "Hg3PO4",
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"energy": -152.63010812,
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"spacegroup": 14
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{
"id": "mp-1210888",
"created_at": "2022-09-04T14:40:08.211880Z",
"structure_string": "Lu4 B16 Rh4\n1.0\n0.000000 0.000000 3.529036\n5.918514 0.000000 0.000000\n0.000000 11.470679 0.000000\nLu B Rh\n4 16 4\ndirect\n0.500000 0.370424 0.149056 Lu\n0.500000 0.629576 0.850944 Lu\n0.500000 0.129576 0.649056 Lu\n0.500000 0.870424 0.350944 Lu\n0.000000 0.113941 0.047504 B\n0.000000 0.886059 0.952496 B\n0.000000 0.386059 0.547504 B\n0.000000 0.613941 0.452496 B\n0.000000 0.135018 0.469498 B\n0.000000 0.864982 0.530502 B\n0.000000 0.364982 0.969498 B\n0.000000 0.635018 0.030502 B\n0.000000 0.024292 0.193595 B\n0.000000 0.975708 0.806405 B\n0.000000 0.475708 0.693595 B\n0.000000 0.524292 0.306405 B\n0.000000 0.210473 0.311984 B\n0.000000 0.789527 0.688016 B\n0.000000 0.289527 0.811984 B\n0.000000 0.710473 0.188016 B\n0.500000 0.357812 0.404909 Rh\n0.500000 0.642188 0.595091 Rh\n0.500000 0.142188 0.904909 Rh\n0.500000 0.857812 0.095091 Rh\n",
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"density_atomic": 0.10017361517100436,
"volume": 239.58404574927323,
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"formula_full": "Lu4 B16 Rh4",
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"updated_at": "2021-11-28T01:34:46.893000Z",
"spacegroup": 55
},
{
"id": "mp-1077866",
"created_at": "2022-09-04T14:40:08.213979Z",
"structure_string": "Ba1 Zn1 B1 O3 F1\n1.0\n2.563619 -4.440319 0.000000\n2.563619 4.440319 0.000000\n0.000000 0.000000 4.363803\nBa Zn B O F\n1 1 1 3 1\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 B\n0.384475 0.308995 0.000000 O\n0.691005 0.075479 0.000000 O\n0.924521 0.615525 0.000000 O\n0.333333 0.666667 0.500000 F\n",
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"formula_full": "Ba1 Zn1 B1 O3 F1",
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{
"id": "mp-1222192",
"created_at": "2022-09-04T14:40:08.214821Z",
"structure_string": "Mg2 Al1 O6\n1.0\n5.373890 0.000000 0.000000\n-2.346532 -4.837958 0.000000\n-2.427316 1.062194 -10.077723\nMg Al O\n2 1 6\ndirect\n0.329527 0.170029 0.499978 Mg\n0.670473 0.829971 0.500022 Mg\n0.000000 0.500000 0.500000 Al\n0.371059 0.550161 0.586370 O\n0.754641 0.227108 0.583806 O\n0.078713 0.842314 0.586637 O\n0.628941 0.449839 0.413630 O\n0.921287 0.157686 0.413363 O\n0.245359 0.772892 0.416194 O\n",
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{
"id": "mp-510708",
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"structure_string": "Li2 Fe2 Si4 O12\n1.0\n4.401064 4.919865 0.000000\n-4.401064 4.919865 0.000000\n0.000000 1.904507 5.013167\nLi Fe Si O\n2 2 4 12\ndirect\n0.748087 0.251913 0.250000 Li\n0.251913 0.748087 0.750000 Li\n0.103004 0.896996 0.250000 Fe\n0.896996 0.103004 0.750000 Fe\n0.614920 0.793252 0.268695 Si\n0.385080 0.206748 0.731305 Si\n0.793252 0.614920 0.768695 Si\n0.206748 0.385080 0.231305 Si\n0.969381 0.798841 0.650080 O\n0.350094 0.357353 0.940021 O\n0.642647 0.649906 0.559979 O\n0.649906 0.642647 0.059979 O\n0.357353 0.350094 0.440021 O\n0.625032 0.112430 0.671474 O\n0.030619 0.201159 0.349920 O\n0.798841 0.969381 0.150080 O\n0.887570 0.374968 0.828526 O\n0.374968 0.887570 0.328526 O\n0.112430 0.625032 0.171474 O\n0.201159 0.030619 0.849920 O\n",
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{
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"structure_string": "K4 Ni1 P6 O25\n1.0\n0.000000 6.365301 11.182115\n3.839296 0.000000 11.182115\n3.839296 6.365301 0.000000\nK Ni P O\n4 1 6 25\ndirect\n0.521485 0.978515 0.521485 K\n0.021485 0.478515 0.021485 K\n0.701185 0.509504 0.490496 K\n0.490496 0.298815 0.701185 K\n0.002975 0.997025 0.002975 Ni\n0.492260 0.955753 0.044247 P\n0.044247 0.507740 0.492260 P\n0.637697 0.596139 0.012632 P\n0.012632 0.753532 0.637697 P\n0.403861 0.362303 0.246468 P\n0.246468 0.987368 0.403861 P\n0.597122 0.756598 0.915425 O\n0.915425 0.730855 0.597122 O\n0.243402 0.402878 0.269145 O\n0.269145 0.084575 0.243402 O\n0.422287 0.756115 0.243885 O\n0.243885 0.577713 0.422287 O\n0.433894 0.090238 0.909762 O\n0.909762 0.566106 0.433894 O\n0.625743 0.872269 0.127731 O\n0.127731 0.374257 0.625743 O\n0.646029 0.505482 0.878111 O\n0.878111 0.970379 0.646029 O\n0.494518 0.353971 0.029622 O\n0.029622 0.121889 0.494518 O\n0.821571 0.444598 0.050227 O\n0.050227 0.683604 0.821571 O\n0.555402 0.178429 0.316396 O\n0.316396 0.949773 0.555402 O\n0.101957 0.061361 0.938639 O\n0.938639 0.898043 0.101957 O\n0.282524 0.717476 0.890849 O\n0.890849 0.109151 0.282524 O\n0.104551 0.895449 0.727623 O\n0.727623 0.272377 0.104551 O\n0.486155 0.513845 0.486155 O\n",
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{
"id": "mp-1178334",
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"structure_string": "Fe6 O4 F8\n1.0\n3.309725 3.296363 0.000000\n-3.309725 3.296363 0.000000\n0.000000 0.012458 9.376294\nFe O F\n6 4 8\ndirect\n0.018782 0.043943 0.677506 Fe\n0.956057 0.981218 0.322494 Fe\n0.979162 0.020838 0.000000 Fe\n0.493850 0.506150 0.500000 Fe\n0.514079 0.479990 0.825897 Fe\n0.520010 0.485921 0.174103 Fe\n0.793318 0.203397 0.171952 O\n0.796603 0.206682 0.828048 O\n0.684937 0.678956 0.329859 O\n0.321044 0.315063 0.670141 O\n0.809062 0.190938 0.500000 F\n0.717662 0.709831 0.672072 F\n0.693201 0.685213 0.996628 F\n0.290169 0.282338 0.327928 F\n0.314787 0.306799 0.003372 F\n0.179011 0.820989 0.500000 F\n0.212709 0.794444 0.830944 F\n0.205556 0.787291 0.169056 F\n",
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{
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{
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"spacegroup": 97
},
{
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"created_at": "2022-09-04T14:40:09.789129Z",
"structure_string": "Al1 Cr4 Cu1 S8\n1.0\n0.000000 4.990331 4.990331\n4.990331 0.000000 4.990331\n4.990331 4.990331 0.000000\nAl Cr Cu S\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.635805 0.121398 0.121398 Cr\n0.121398 0.635805 0.121398 Cr\n0.121398 0.121398 0.635805 Cr\n0.121398 0.121398 0.121398 Cr\n0.750000 0.750000 0.750000 Cu\n0.348860 0.883713 0.883713 S\n0.883713 0.348860 0.883713 S\n0.883713 0.883713 0.348860 S\n0.883713 0.883713 0.883713 S\n0.898676 0.367108 0.367108 S\n0.367108 0.898676 0.367108 S\n0.367108 0.367108 0.898676 S\n0.367108 0.367108 0.367108 S\n",
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"formula_full": "Al1 Cr4 Cu1 S8",
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]
}