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{
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{
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"structure_string": "Rb8 Ni8 O12\n1.0\n6.153855 0.000000 0.000000\n0.000000 7.968987 0.000000\n0.000000 0.000000 11.710836\nRb Ni O\n8 8 12\ndirect\n0.250000 0.371436 0.562690 Rb\n0.750000 0.006049 0.624614 Rb\n0.250000 0.506049 0.875386 Rb\n0.750000 0.871436 0.937310 Rb\n0.250000 0.128564 0.062690 Rb\n0.750000 0.493951 0.124614 Rb\n0.250000 0.993951 0.375386 Rb\n0.750000 0.628564 0.437310 Rb\n0.250000 0.784157 0.647523 Ni\n0.750000 0.590038 0.725929 Ni\n0.250000 0.090038 0.774071 Ni\n0.750000 0.284157 0.852477 Ni\n0.250000 0.715843 0.147523 Ni\n0.750000 0.909962 0.225929 Ni\n0.250000 0.409962 0.274071 Ni\n0.750000 0.215843 0.352477 Ni\n0.250000 0.015094 0.622881 O\n0.999516 0.656481 0.648734 O\n0.500484 0.656481 0.648734 O\n0.000484 0.156481 0.851266 O\n0.499516 0.156481 0.851266 O\n0.750000 0.515094 0.877119 O\n0.250000 0.484906 0.122881 O\n0.999516 0.843519 0.148734 O\n0.500484 0.843519 0.148734 O\n0.499516 0.343519 0.351266 O\n0.000484 0.343519 0.351266 O\n0.750000 0.984906 0.377119 O\n",
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{
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{
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"structure_string": "Ba1 Ca1 Mg6 O8\n1.0\n9.234802 0.000000 0.000000\n-0.000000 4.681180 0.000000\n0.000000 0.000000 4.681180\nBa Ca Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 -0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.238312 0.000000 0.500000 Mg\n0.761688 0.000000 0.500000 Mg\n0.238312 0.500000 -0.000000 Mg\n0.761688 0.500000 0.000000 Mg\n0.232398 0.000000 -0.000000 O\n0.767602 0.000000 0.000000 O\n0.244682 0.500000 0.500000 O\n0.755318 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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{
"id": "mp-1201549",
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"structure_string": "Fe2 Sb12 Pb8 Se28\n1.0\n20.154961 0.000000 0.000000\n0.000000 4.146023 0.000000\n0.000000 0.574606 16.831752\nFe Sb Pb Se\n2 12 8 28\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.549354 0.095209 0.102848 Sb\n0.049354 0.904791 0.397152 Sb\n0.450646 0.904791 0.897152 Sb\n0.950646 0.095209 0.602848 Sb\n0.934231 0.934646 0.180962 Sb\n0.434231 0.065354 0.319038 Sb\n0.065769 0.065354 0.819038 Sb\n0.565769 0.934646 0.680962 Sb\n0.660071 0.091266 0.866622 Sb\n0.160071 0.908734 0.633378 Sb\n0.339929 0.908734 0.133378 Sb\n0.839929 0.091266 0.366622 Sb\n0.736525 0.547731 0.064481 Pb\n0.236525 0.452269 0.435519 Pb\n0.263475 0.452269 0.935519 Pb\n0.763475 0.547731 0.564481 Pb\n0.634629 0.527900 0.310229 Pb\n0.134629 0.472100 0.189771 Pb\n0.365371 0.472100 0.689771 Pb\n0.865371 0.527900 0.810229 Pb\n0.662525 0.043631 0.181139 Se\n0.162525 0.956369 0.318861 Se\n0.337475 0.956369 0.818861 Se\n0.837475 0.043631 0.681139 Se\n0.895014 0.486772 0.077968 Se\n0.395014 0.513228 0.422032 Se\n0.104986 0.513228 0.922032 Se\n0.604986 0.486772 0.577968 Se\n0.543265 0.020896 0.407105 Se\n0.043265 0.979104 0.092895 Se\n0.456735 0.979104 0.592895 Se\n0.956735 0.020896 0.907105 Se\n0.773061 0.062930 0.943729 Se\n0.273061 0.937070 0.556271 Se\n0.226939 0.937070 0.056271 Se\n0.726939 0.062930 0.443729 Se\n0.598598 0.554402 0.994470 Se\n0.098598 0.445598 0.505530 Se\n0.401402 0.445598 0.005530 Se\n0.901402 0.554402 0.494470 Se\n0.503353 0.528709 0.215361 Se\n0.003353 0.471291 0.284639 Se\n0.496647 0.471291 0.784639 Se\n0.996647 0.528709 0.715361 Se\n0.797135 0.586861 0.271942 Se\n0.297135 0.413139 0.228058 Se\n0.202865 0.413139 0.728058 Se\n0.702865 0.586861 0.771942 Se\n",
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"formula_full": "Fe2 Sb12 Pb8 Se28",
"formula_reduced": "FeSb6(Pb2Se7)2",
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{
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"created_at": "2022-09-04T14:40:38.522889Z",
"structure_string": "H2 Pb4 I2 O4\n1.0\n0.000000 -4.282362 0.000000\n-7.867718 2.141181 0.000000\n3.250661 0.000000 -9.425581\nH Pb I O\n2 4 2 4\ndirect\n0.692376 0.384751 0.859825 H\n0.307624 0.615249 0.140175 H\n0.666314 0.332629 0.549688 Pb\n0.333686 0.667371 0.450312 Pb\n0.675138 0.350277 0.153120 Pb\n0.324862 0.649723 0.846880 Pb\n0.488677 0.977354 0.229256 I\n0.511323 0.022646 0.770744 I\n0.750627 0.501254 0.392108 O\n0.249373 0.498746 0.607892 O\n0.747575 0.495150 0.834193 O\n0.252425 0.504850 0.165807 O\n",
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"elements": [
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],
"chemical_system": "H-I-O-Pb",
"density": 6.0060106044095685,
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"volume": 317.570601653997,
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"formula_full": "H2 Pb4 I2 O4",
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{
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"structure_string": "Al2 Fe1 Rh1\n1.0\n-4.809789 4.864242 6.818252\n4.809789 -4.864242 6.818252\n4.809789 4.864242 -6.818252\nAl Fe Rh\n2 1 1\ndirect\n0.000000 0.257465 0.257465 Al\n0.000000 0.742535 0.742535 Al\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Rh\n",
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]
}