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{
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{
"id": "mp-1096547",
"created_at": "2022-09-04T14:45:03.712328Z",
"structure_string": "Co4 Ni2 O8\n1.0\n5.055303 -2.858936 0.000000\n5.055303 2.858936 0.000000\n3.438484 0.000000 4.680431\nCo Ni O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.625152 0.625152 0.625152 Ni\n0.374848 0.374848 0.374848 Ni\n0.233311 0.233311 0.233311 O\n0.235388 0.791569 0.235388 O\n0.791569 0.235388 0.235388 O\n0.235388 0.235388 0.791569 O\n0.766689 0.766689 0.766689 O\n0.764612 0.208431 0.764612 O\n0.208431 0.764612 0.764612 O\n0.764612 0.764612 0.208431 O\n",
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{
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"formula_full": "Mg4 Zr10 O24",
"formula_reduced": "Mg2Zr5O12",
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"spacegroup": 2
},
{
"id": "mp-571499",
"created_at": "2022-09-04T14:45:03.812721Z",
"structure_string": "Ta6 Ir6\n1.0\n2.880524 0.000000 0.000000\n0.000000 4.864434 0.000000\n0.000000 0.000000 13.851607\nTa Ir\n6 6\ndirect\n0.000000 0.948795 0.750000 Ta\n0.000000 0.325439 0.914472 Ta\n0.000000 0.674561 0.414472 Ta\n0.000000 0.674561 0.085528 Ta\n0.000000 0.051205 0.250000 Ta\n0.000000 0.325439 0.585528 Ta\n0.500000 0.458628 0.750000 Ir\n0.500000 0.541372 0.250000 Ir\n0.500000 0.823329 0.918037 Ir\n0.500000 0.823329 0.581963 Ir\n0.500000 0.176671 0.081963 Ir\n0.500000 0.176671 0.418037 Ir\n",
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"volume": 194.09036401035723,
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"formula_full": "Ta6 Ir6",
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"energy": -131.3740942,
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},
{
"id": "mp-504699",
"created_at": "2022-09-04T14:45:03.905581Z",
"structure_string": "Ba2 U1 Fe1 O6\n1.0\n0.000000 4.225926 4.225926\n4.225926 0.000000 4.225926\n4.225926 4.225926 0.000000\nBa U Fe O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Fe\n0.244864 0.244864 0.755136 O\n0.244864 0.755136 0.755136 O\n0.755136 0.244864 0.244864 O\n0.244864 0.755136 0.244864 O\n0.755136 0.244864 0.755136 O\n0.755136 0.755136 0.244864 O\n",
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"volume": 150.93698106110466,
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"formula_full": "Ba2 U1 Fe1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -84.38482202,
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"spacegroup": 225
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{
"id": "mp-1038732",
"created_at": "2022-09-04T14:45:03.560299Z",
"structure_string": "Cs1 Mg30 Sb1 O32\n1.0\n8.727786 0.000000 0.000000\n0.000000 8.727786 0.000000\n0.000000 0.000000 8.720234\nCs Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247506 0.247506 0.000000 Mg\n0.752494 0.247506 0.000000 Mg\n0.247506 0.752494 0.000000 Mg\n0.752494 0.752494 0.000000 Mg\n0.248911 0.248911 0.500000 Mg\n0.751089 0.248911 0.500000 Mg\n0.248911 0.751089 0.500000 Mg\n0.751089 0.751089 0.500000 Mg\n0.253483 0.000000 0.255127 Mg\n0.746517 0.000000 0.255127 Mg\n0.243068 0.500000 0.256228 Mg\n0.756932 0.500000 0.256228 Mg\n0.253483 0.000000 0.744873 Mg\n0.746517 0.000000 0.744873 Mg\n0.243068 0.500000 0.743772 Mg\n0.756932 0.500000 0.743772 Mg\n0.000000 0.253483 0.255127 Mg\n0.500000 0.243068 0.256228 Mg\n0.000000 0.746517 0.255127 Mg\n0.500000 0.756932 0.256228 Mg\n0.000000 0.253483 0.744873 Mg\n0.500000 0.243068 0.743772 Mg\n0.000000 0.746517 0.744873 Mg\n0.500000 0.756932 0.743772 Mg\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.285134 O\n0.500000 0.000000 0.258697 O\n0.000000 0.500000 0.258697 O\n0.500000 0.500000 0.262663 O\n0.000000 0.000000 0.714866 O\n0.500000 0.000000 0.741303 O\n0.000000 0.500000 0.741303 O\n0.500000 0.500000 0.737337 O\n0.250560 0.250560 0.248649 O\n0.749440 0.250560 0.248649 O\n0.250560 0.749440 0.248649 O\n0.749440 0.749440 0.248649 O\n0.250560 0.250560 0.751351 O\n0.749440 0.250560 0.751351 O\n0.250560 0.749440 0.751351 O\n0.749440 0.749440 0.751351 O\n0.284431 0.000000 0.000000 O\n0.715569 0.000000 0.000000 O\n0.243423 0.500000 0.000000 O\n0.756577 0.500000 0.000000 O\n0.257449 0.000000 0.500000 O\n0.742551 0.000000 0.500000 O\n0.250653 0.500000 0.500000 O\n0.749347 0.500000 0.500000 O\n0.000000 0.284431 0.000000 O\n0.500000 0.243423 0.000000 O\n0.000000 0.715569 0.000000 O\n0.500000 0.756577 0.000000 O\n0.000000 0.257449 0.500000 O\n0.500000 0.250653 0.500000 O\n0.000000 0.742551 0.500000 O\n0.500000 0.749347 0.500000 O\n",
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"elements": [
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"density": 3.7392561873875647,
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"volume": 664.2572713610011,
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"formula_full": "Cs1 Mg30 Sb1 O32",
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"energy": -391.4295658,
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"spacegroup": 123
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{
"id": "mp-1105302",
"created_at": "2022-09-04T14:45:03.573321Z",
"structure_string": "Sr6 P12\n1.0\n11.912296 0.000000 0.000000\n0.000000 6.173998 0.000000\n0.000000 4.477816 6.029462\nSr P\n6 12\ndirect\n0.833479 0.212154 0.684913 Sr\n0.333479 0.787846 0.815087 Sr\n0.166521 0.787846 0.315087 Sr\n0.666521 0.212154 0.184913 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.599740 0.932449 0.711980 P\n0.099740 0.067551 0.788020 P\n0.400260 0.067551 0.288020 P\n0.900260 0.932449 0.211980 P\n0.870877 0.798648 0.560630 P\n0.370877 0.201352 0.939370 P\n0.129123 0.201352 0.439370 P\n0.629123 0.798648 0.060630 P\n0.695259 0.662166 0.666248 P\n0.195259 0.337834 0.833752 P\n0.304741 0.337834 0.333752 P\n0.804741 0.662166 0.166248 P\n",
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"density": 3.3604476084655808,
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{
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"created_at": "2022-09-04T14:45:03.712272Z",
"structure_string": "Ga1 Cu1 Sn1 Se4\n1.0\n-2.839577 2.839577 5.654585\n2.839577 -2.839577 5.654585\n2.839577 2.839577 -5.654585\nGa Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.640616 0.644896 0.538360 Se\n0.106536 0.102256 0.461640 Se\n0.897744 0.359384 0.004280 Se\n0.355104 0.893464 0.995720 Se\n",
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{
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{
"id": "mp-1033608",
"created_at": "2022-09-04T14:45:03.902643Z",
"structure_string": "Rb1 Mg6 Bi1 O8\n1.0\n9.308814 0.000000 0.000000\n0.000000 4.681370 0.000000\n0.000000 0.000000 4.681370\nRb Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.227853 0.000000 0.500000 Mg\n0.772147 0.000000 0.500000 Mg\n0.227853 0.500000 0.000000 Mg\n0.772147 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Bi\n0.260332 0.000000 0.000000 O\n0.739668 0.000000 0.000000 O\n0.248125 0.500000 0.500000 O\n0.751875 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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}