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{
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{
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"created_at": "2022-09-04T14:46:17.528219Z",
"structure_string": "Rb2 Ni2 O4\n1.0\n0.000000 4.227996 4.227996\n4.227996 0.000000 4.227996\n4.227996 4.227996 0.000000\nRb Ni O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n0.125000 0.125000 0.125000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n",
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{
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"structure_string": "Sm2 Cd40 Ni4\n1.0\n0.000000 7.881918 7.881918\n7.881918 0.000000 7.881918\n7.881918 7.881918 0.000000\nSm Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.568765 0.301196 0.301196 Cd\n0.301196 0.568765 0.828844 Cd\n0.301196 0.828844 0.568765 Cd\n0.828844 0.301196 0.301196 Cd\n0.301196 0.301196 0.568765 Cd\n0.568765 0.828844 0.301196 Cd\n0.828844 0.568765 0.301196 Cd\n0.301196 0.301196 0.828844 Cd\n0.301196 0.568765 0.301196 Cd\n0.828844 0.301196 0.568765 Cd\n0.568765 0.301196 0.828844 Cd\n0.301196 0.828844 0.301196 Cd\n0.681235 0.948804 0.948804 Cd\n0.948804 0.681235 0.421156 Cd\n0.948804 0.421156 0.681235 Cd\n0.421156 0.948804 0.948804 Cd\n0.948804 0.948804 0.681235 Cd\n0.681235 0.421156 0.948804 Cd\n0.421156 0.681235 0.948804 Cd\n0.948804 0.948804 0.421156 Cd\n0.948804 0.681235 0.948804 Cd\n0.421156 0.948804 0.681235 Cd\n0.681235 0.948804 0.421156 Cd\n0.948804 0.421156 0.948804 Cd\n0.863514 0.863514 0.136486 Cd\n0.136486 0.136486 0.863514 Cd\n0.863514 0.136486 0.863514 Cd\n0.136486 0.863514 0.136486 Cd\n0.136486 0.863514 0.863514 Cd\n0.863514 0.136486 0.136486 Cd\n0.386486 0.386486 0.113514 Cd\n0.113514 0.113514 0.386486 Cd\n0.386486 0.113514 0.386486 Cd\n0.113514 0.386486 0.113514 Cd\n0.113514 0.386486 0.386486 Cd\n0.386486 0.113514 0.113514 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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{
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"structure_string": "Y8 Ni2\n1.0\n0.000000 5.355132 5.355132\n5.355132 0.000000 5.355132\n5.355132 5.355132 0.000000\nY Ni\n8 2\ndirect\n0.386786 0.386786 0.386786 Y\n0.386786 0.386786 0.839642 Y\n0.386786 0.839642 0.386786 Y\n0.863214 0.863214 0.410358 Y\n0.863214 0.863214 0.863214 Y\n0.839642 0.386786 0.386786 Y\n0.863214 0.410358 0.863214 Y\n0.410358 0.863214 0.863214 Y\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
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{
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},
{
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"created_at": "2022-09-04T14:46:20.121903Z",
"structure_string": "Y4 Pb4 O14\n1.0\n0.000000 5.398209 5.398209\n5.398209 0.000000 5.398209\n5.398209 5.398209 0.000000\nY Pb O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.125000 0.625000 0.125000 Pb\n0.776242 0.223758 0.223758 O\n0.026242 0.473758 0.473758 O\n0.223758 0.223758 0.776242 O\n0.776242 0.776242 0.223758 O\n0.500000 0.500000 0.500000 O\n0.776242 0.223758 0.776242 O\n0.223758 0.776242 0.223758 O\n0.473758 0.026242 0.473758 O\n0.026242 0.026242 0.473758 O\n0.473758 0.473758 0.026242 O\n0.750000 0.750000 0.750000 O\n0.026242 0.473758 0.026242 O\n0.223758 0.776242 0.776242 O\n0.473758 0.026242 0.026242 O\n",
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"elements": [
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"formula_full": "Y4 Pb4 O14",
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{
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"structure_string": "Ca4 Sb4 O14\n1.0\n0.000000 5.194327 5.194327\n5.194327 0.000000 5.194327\n5.194327 5.194327 0.000000\nCa Sb O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.125000 0.625000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.265103 0.734896 0.265103 O\n0.515103 0.984897 0.515104 O\n0.265103 0.265103 0.734897 O\n0.734897 0.265103 0.265103 O\n0.265104 0.734897 0.734897 O\n0.734897 0.734897 0.265103 O\n0.734897 0.265103 0.734897 O\n0.984896 0.515103 0.515104 O\n0.515103 0.984897 0.984896 O\n0.984896 0.515103 0.984897 O\n0.515103 0.515103 0.984896 O\n0.984897 0.984897 0.515104 O\n",
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"formula_full": "Ca4 Sb4 O14",
"formula_reduced": "Ca2Sb2O7",
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"energy_per_atom": -6.415627113181818,
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]
}