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{
"id": "mp-567855",
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"structure_string": "Rb4 Ge4 I12\n1.0\n4.599129 0.000000 0.000000\n0.000000 10.413646 0.000000\n0.000000 0.000000 17.190980\nRb Ge I\n4 4 12\ndirect\n0.994713 0.670111 0.169991 Rb\n0.005287 0.170111 0.330009 Rb\n0.505287 0.329889 0.669991 Rb\n0.494713 0.829889 0.830009 Rb\n0.034011 0.408819 0.937349 Ge\n0.465989 0.591181 0.437349 Ge\n0.534011 0.091181 0.062651 Ge\n0.965989 0.908819 0.562651 Ge\n0.011767 0.771652 0.389163 I\n0.982862 0.920141 0.000117 I\n0.017138 0.420141 0.499883 I\n0.511767 0.728348 0.610837 I\n0.517138 0.079859 0.500117 I\n0.992007 0.040167 0.708526 I\n0.488233 0.228348 0.889163 I\n0.007993 0.540167 0.791474 I\n0.988233 0.271652 0.110837 I\n0.482862 0.579859 0.999883 I\n0.507993 0.959833 0.208526 I\n0.492007 0.459833 0.291474 I\n",
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{
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"formula_full": "Sc2 Ir1 Os1",
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{
"id": "mp-1194684",
"created_at": "2022-09-04T14:45:12.375021Z",
"structure_string": "K4 Cu10 Te2 S6 O38\n1.0\n12.019810 0.000000 0.000000\n0.000000 7.853076 0.000000\n0.000000 3.675393 8.722674\nK Cu Te S O\n4 10 2 6 38\ndirect\n0.250000 0.978735 0.482046 K\n0.750000 0.021265 0.517954 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.374998 0.468016 0.270245 Cu\n0.874998 0.531984 0.729755 Cu\n0.625002 0.531984 0.729755 Cu\n0.125002 0.468016 0.270245 Cu\n0.367731 0.503618 0.726155 Cu\n0.867731 0.496382 0.273845 Cu\n0.632269 0.496382 0.273845 Cu\n0.132269 0.503618 0.726155 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.250000 0.771261 0.923393 Te\n0.750000 0.228739 0.076607 Te\n0.468833 0.213044 0.597220 S\n0.968833 0.786956 0.402780 S\n0.531167 0.786956 0.402780 S\n0.031167 0.213044 0.597220 S\n0.250000 0.202157 0.068117 S\n0.750000 0.797843 0.931883 S\n0.250000 0.571314 0.305931 O\n0.750000 0.428686 0.694069 O\n0.489185 0.603417 0.788611 O\n0.989185 0.396583 0.211389 O\n0.510815 0.396583 0.211389 O\n0.010815 0.603417 0.788611 O\n0.250000 0.432368 0.647038 O\n0.750000 0.567632 0.352962 O\n0.250000 0.660542 0.770380 O\n0.750000 0.339458 0.229620 O\n0.375405 0.642512 0.047464 O\n0.875405 0.357488 0.952536 O\n0.624595 0.357488 0.952536 O\n0.124595 0.642512 0.047464 O\n0.475167 0.346581 0.680642 O\n0.975167 0.653419 0.319358 O\n0.524833 0.653419 0.319358 O\n0.024833 0.346581 0.680642 O\n0.352768 0.283244 0.975424 O\n0.852768 0.716756 0.024576 O\n0.647232 0.716756 0.024576 O\n0.147232 0.283244 0.975424 O\n0.377760 0.274909 0.477298 O\n0.877760 0.725091 0.522702 O\n0.622240 0.725091 0.522702 O\n0.122240 0.274909 0.477298 O\n0.250000 0.248110 0.207268 O\n0.750000 0.751890 0.792732 O\n0.436875 0.028538 0.707967 O\n0.936875 0.971462 0.292033 O\n0.563125 0.971462 0.292033 O\n0.063125 0.028538 0.707967 O\n0.421087 0.778802 0.470715 O\n0.921087 0.221198 0.529285 O\n0.578913 0.221198 0.529285 O\n0.078913 0.778802 0.470715 O\n0.250000 0.998061 0.112103 O\n0.750000 0.001939 0.887897 O\n",
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"elements": [
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],
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"density_atomic": 0.07287259006903893,
"volume": 823.3548436134419,
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"formula_full": "K4 Cu10 Te2 S6 O38",
"formula_reduced": "K2Cu5TeS3O19",
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"spacegroup": 11
},
{
"id": "mp-1212237",
"created_at": "2022-09-04T14:46:52.975826Z",
"structure_string": "Hg12 S8 Br4 Cl4\n1.0\n4.794173 9.047683 0.000000\n-4.794173 9.047683 0.000000\n0.000000 0.054456 9.490999\nHg S Br Cl\n12 8 4 4\ndirect\n0.355902 0.893196 0.299067 Hg\n0.644098 0.106804 0.700933 Hg\n0.106804 0.644098 0.700933 Hg\n0.893196 0.355902 0.299067 Hg\n0.478130 0.478130 0.283259 Hg\n0.521870 0.521870 0.716741 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.771130 0.771130 0.289041 Hg\n0.228870 0.228870 0.710959 Hg\n0.754762 0.245238 0.000000 Hg\n0.245238 0.754762 0.000000 Hg\n0.507876 0.010308 0.257682 S\n0.492124 0.989692 0.742318 S\n0.989692 0.492124 0.742318 S\n0.010308 0.507876 0.257682 S\n0.743890 0.237165 0.256713 S\n0.256110 0.762835 0.743287 S\n0.762835 0.256110 0.743287 S\n0.237165 0.743890 0.256713 S\n0.124972 0.124972 0.022304 Br\n0.875028 0.875028 0.977696 Br\n0.625172 0.625172 0.006377 Br\n0.374828 0.374828 0.993623 Br\n0.616291 0.616291 0.472096 Cl\n0.383709 0.383709 0.527904 Cl\n0.871815 0.871815 0.518991 Cl\n0.128185 0.128185 0.481009 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Hg-S",
"density": 6.302458714371153,
"density_atomic": 0.03400674229812154,
"volume": 823.366135883785,
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"formula_full": "Hg12 S8 Br4 Cl4",
"formula_reduced": "Hg3S2BrCl",
"formula_anonymous": "ABC2D3",
"energy": -69.09182566,
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"spacegroup": 12
},
{
"id": "mp-1197121",
"created_at": "2022-09-04T14:39:10.713100Z",
"structure_string": "Sb4 S4 O8 F28\n1.0\n5.218788 0.000000 0.000000\n0.000000 8.289378 0.000000\n-0.174976 0.000000 19.033436\nSb S O F\n4 4 8 28\ndirect\n0.898688 0.596338 0.863159 Sb\n0.101312 0.096338 0.636841 Sb\n0.101312 0.403662 0.136841 Sb\n0.898688 0.903662 0.363159 Sb\n0.486147 0.636178 0.622247 S\n0.513853 0.136178 0.877753 S\n0.513853 0.363822 0.377753 S\n0.486147 0.863822 0.122247 S\n0.450899 0.668104 0.549882 O\n0.549101 0.168104 0.950118 O\n0.549101 0.331896 0.450118 O\n0.450899 0.831896 0.049882 O\n0.387582 0.502039 0.659263 O\n0.612418 0.002039 0.840737 O\n0.612418 0.497961 0.340737 O\n0.387582 0.997961 0.159263 O\n0.099410 0.493255 0.793879 F\n0.900590 0.993255 0.706121 F\n0.900590 0.506745 0.206121 F\n0.099410 0.006745 0.293879 F\n0.618433 0.620608 0.924563 F\n0.381567 0.120608 0.575437 F\n0.381567 0.379392 0.075437 F\n0.618433 0.879392 0.424563 F\n0.039171 0.447826 0.928496 F\n0.960829 0.947826 0.571504 F\n0.960829 0.552174 0.071504 F\n0.039171 0.052174 0.428496 F\n0.598968 0.295143 0.835526 F\n0.401032 0.795143 0.664474 F\n0.401032 0.704857 0.164474 F\n0.598968 0.204857 0.335526 F\n0.675663 0.657404 0.788853 F\n0.324337 0.157404 0.711147 F\n0.324337 0.342596 0.211147 F\n0.675663 0.842596 0.288853 F\n0.088141 0.784386 0.880127 F\n0.911859 0.284386 0.619873 F\n0.911859 0.215614 0.119873 F\n0.088141 0.715614 0.380127 F\n0.778953 0.653764 0.640674 F\n0.221047 0.153764 0.859326 F\n0.221047 0.346236 0.359326 F\n0.778953 0.846236 0.140674 F\n",
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"formula_full": "Sb4 S4 O8 F28",
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"spacegroup": 14
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{
"id": "mp-1258129",
"created_at": "2022-09-04T14:39:45.726266Z",
"structure_string": "Mg12 Mn8 Si12 O48\n1.0\n9.598760 -0.243452 -3.542757\n-4.869659 8.434496 -3.145202\n-0.140557 0.243452 10.230716\nMg Mn Si O\n12 8 12 48\ndirect\n0.377628 0.750000 0.127628 Mg\n0.122372 0.250000 0.372372 Mg\n0.377628 0.127628 0.250000 Mg\n0.122372 0.372372 0.750000 Mg\n0.877628 0.750000 0.627628 Mg\n0.750000 0.125000 0.375000 Mg\n0.750000 0.625000 0.875000 Mg\n0.622372 0.250000 0.872372 Mg\n0.250000 0.875000 0.625000 Mg\n0.877628 0.627628 0.250000 Mg\n0.622372 0.872372 0.750000 Mg\n0.250000 0.375000 0.125000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.377086 0.250000 0.627086 Si\n0.622914 0.372914 0.250000 Si\n0.122914 0.750000 0.872914 Si\n0.877086 0.127086 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.377086 0.627086 0.750000 Si\n0.122914 0.872914 0.250000 Si\n0.877086 0.250000 0.127086 Si\n0.622914 0.750000 0.372914 Si\n0.250000 0.625000 0.375000 Si\n0.293122 0.485665 0.384186 O\n0.028435 0.304040 0.896492 O\n0.126156 0.605679 0.917091 O\n0.206878 0.591063 0.192543 O\n0.206878 0.115814 0.014335 O\n0.592452 0.195960 0.224396 O\n0.601479 0.192543 0.485665 O\n0.188587 0.209064 0.582909 O\n0.898521 0.384186 0.591063 O\n0.311413 0.917091 0.290936 O\n0.907548 0.275604 0.304040 O\n0.028435 0.224396 0.131943 O\n0.188587 0.479523 0.605679 O\n0.592452 0.896492 0.368057 O\n0.126156 0.020477 0.209064 O\n0.471565 0.603508 0.195960 O\n0.373844 0.582909 0.894321 O\n0.898521 0.014335 0.307457 O\n0.601479 0.908937 0.115814 O\n0.101479 0.615814 0.408937 O\n0.907548 0.131943 0.603508 O\n0.373844 0.290936 0.479523 O\n0.311413 0.894321 0.020477 O\n0.293122 0.307457 0.908937 O\n0.706878 0.514335 0.615814 O\n0.971565 0.695960 0.103508 O\n0.873844 0.394321 0.082909 O\n0.793122 0.408937 0.807457 O\n0.793122 0.884186 0.985665 O\n0.407548 0.804040 0.775604 O\n0.398521 0.807457 0.514335 O\n0.811413 0.790936 0.417091 O\n0.706878 0.692543 0.091063 O\n0.688587 0.105679 0.979523 O\n0.626156 0.709064 0.520477 O\n0.528435 0.631943 0.724396 O\n0.092452 0.868057 0.396492 O\n0.398521 0.091063 0.884186 O\n0.101479 0.985665 0.692543 O\n0.626156 0.417091 0.105679 O\n0.528435 0.396492 0.804040 O\n0.873844 0.979523 0.790936 O\n0.407548 0.103508 0.631943 O\n0.811413 0.520477 0.394321 O\n0.971565 0.775604 0.868057 O\n0.092452 0.724396 0.695960 O\n0.688587 0.082909 0.709064 O\n0.471565 0.368057 0.275604 O\n",
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"volume": 823.3993580398868,
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"formula_full": "Mg12 Mn8 Si12 O48",
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{
"id": "mp-21584",
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"structure_string": "Ta22 Co4 Se16\n1.0\n3.437778 0.000000 0.000000\n0.000000 12.194713 0.000000\n0.000000 0.000000 19.641195\nTa Co Se\n22 4 16\ndirect\n0.500000 0.820052 0.053388 Ta\n0.500000 0.179948 0.946612 Ta\n0.000000 0.679948 0.553388 Ta\n0.000000 0.320052 0.446612 Ta\n0.500000 0.446143 0.742285 Ta\n0.500000 0.553857 0.257715 Ta\n0.000000 0.946143 0.757715 Ta\n0.000000 0.053857 0.242285 Ta\n0.500000 0.060706 0.115792 Ta\n0.500000 0.939294 0.884208 Ta\n0.000000 0.560706 0.384208 Ta\n0.000000 0.439294 0.615792 Ta\n0.500000 0.174036 0.353176 Ta\n0.500000 0.825964 0.646824 Ta\n0.000000 0.674036 0.146824 Ta\n0.000000 0.325964 0.853176 Ta\n0.500000 0.152595 0.788409 Ta\n0.500000 0.847405 0.211591 Ta\n0.000000 0.652595 0.711591 Ta\n0.000000 0.347405 0.288409 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.093421 0.871583 Co\n0.000000 0.906579 0.128417 Co\n0.500000 0.593421 0.628417 Co\n0.500000 0.406579 0.371583 Co\n0.500000 0.295607 0.554756 Se\n0.500000 0.704393 0.445244 Se\n0.000000 0.795607 0.945244 Se\n0.000000 0.204393 0.054756 Se\n0.500000 0.040323 0.674384 Se\n0.500000 0.959677 0.325616 Se\n0.000000 0.540323 0.825616 Se\n0.000000 0.459677 0.174384 Se\n0.500000 0.390053 0.945740 Se\n0.500000 0.609947 0.054260 Se\n0.000000 0.890053 0.554260 Se\n0.000000 0.109947 0.445740 Se\n0.000000 0.283723 0.714299 Se\n0.000000 0.716277 0.285701 Se\n0.500000 0.783723 0.785701 Se\n0.500000 0.216277 0.214299 Se\n",
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{
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