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{
"id": "mp-1280283",
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"structure_string": "Fe1 Re1 Pb2 O6\n1.0\n-5.684591 -0.007681 0.000200\n0.007668 5.688109 -0.000663\n-2.838336 2.840693 -4.029065\nFe Re Pb O\n1 1 2 6\ndirect\n0.510083 0.509815 0.979968 Fe\n0.004278 0.004428 0.991336 Re\n0.277154 0.777854 0.445342 Pb\n0.777889 0.276958 0.445178 Pb\n0.250923 0.229104 0.009666 O\n0.739186 0.761161 0.009952 O\n0.761079 0.250564 0.010208 O\n0.228748 0.739376 0.009868 O\n0.758662 0.758560 0.483615 O\n0.243998 0.244179 0.510866 O\n",
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{
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"formula_full": "Ru1 N6 Cl2",
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{
"id": "mp-570290",
"created_at": "2022-09-04T14:45:12.240430Z",
"structure_string": "Mn1 Tl1 Cl3\n1.0\n5.069273 0.000000 0.000000\n0.000000 5.069273 0.000000\n0.000000 0.000000 5.069273\nMn Tl Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n",
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"volume": 130.26778865164184,
"volume_molar": 15.689819195082357,
"formula_full": "Mn1 Tl1 Cl3",
"formula_reduced": "MnTlCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "mp-635469",
"created_at": "2022-09-04T14:42:39.564369Z",
"structure_string": "Ce2 Cu2 S2 O2\n1.0\n3.909742 0.000000 0.000000\n0.000000 3.909742 0.000000\n0.000000 0.000000 8.521973\nCe Cu S O\n2 2 2 2\ndirect\n0.500000 0.000000 0.850553 Ce\n0.000000 0.500000 0.149447 Ce\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.334324 S\n0.000000 0.500000 0.665676 S\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Ce2 Cu2 S2 O2",
"formula_reduced": "CeCuSO",
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"energy": -56.24368272,
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"updated_at": "2021-11-28T01:35:54.370000Z",
"spacegroup": 129
},
{
"id": "mp-1518811",
"created_at": "2022-09-04T14:42:24.085038Z",
"structure_string": "K1 La1 Zn1 W1 O6\n1.0\n0.000000 -4.023448 -4.023448\n4.023448 0.000000 -4.023448\n4.023448 -4.023448 0.000000\nK La Zn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741334 0.258666 0.258666 O\n0.258666 0.741334 0.741334 O\n0.741334 0.258666 0.741334 O\n0.258666 0.741334 0.258666 O\n0.741334 0.741334 0.258666 O\n0.258666 0.258666 0.741334 O\n",
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"elements": [
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"density": 6.670101943838546,
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"volume": 130.264229192725,
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"formula_full": "K1 La1 Zn1 W1 O6",
"formula_reduced": "KLaZnWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:49.007000Z",
"spacegroup": 216
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{
"id": "mp-1078782",
"created_at": "2022-09-04T14:41:26.627583Z",
"structure_string": "Y2 Co2 Si4\n1.0\n2.021454 -8.018868 0.000000\n2.021454 8.018868 0.000000\n0.000000 0.000000 4.018065\nY Co Si\n2 2 4\ndirect\n0.894036 0.105964 0.750000 Y\n0.105964 0.894036 0.250000 Y\n0.680927 0.319073 0.750000 Co\n0.319073 0.680927 0.250000 Co\n0.542534 0.457466 0.750000 Si\n0.457466 0.542534 0.250000 Si\n0.250763 0.749237 0.750000 Si\n0.749237 0.250763 0.250000 Si\n",
"nsites": 8,
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],
"chemical_system": "Co-Si-Y",
"density": 5.201238439570075,
"density_atomic": 0.061413819148440775,
"volume": 130.2638414436258,
"volume_molar": 9.805839863897951,
"formula_full": "Y2 Co2 Si4",
"formula_reduced": "YCoSi2",
"formula_anonymous": "ABC2",
"energy": -54.80661302,
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"updated_at": "2021-11-28T01:35:21.784000Z",
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{
"id": "mp-1521091",
"created_at": "2022-09-04T14:40:01.886213Z",
"structure_string": "Na1 Sr1 Dy1 Se1 O6\n1.0\n0.000000 -4.023419 -4.023419\n4.023419 0.000000 -4.023419\n4.023419 -4.023419 0.000000\nNa Sr Dy Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Se\n0.726326 0.273674 0.273674 O\n0.273674 0.726326 0.726326 O\n0.726326 0.273674 0.726326 O\n0.273674 0.726326 0.273674 O\n0.726326 0.726326 0.273674 O\n0.273674 0.273674 0.726326 O\n",
"nsites": 10,
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],
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"density_atomic": 0.07676870540390099,
"volume": 130.2614124777445,
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"formula_full": "Na1 Sr1 Dy1 Se1 O6",
"formula_reduced": "NaSrDySeO6",
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"updated_at": "2021-11-28T01:34:46.855000Z",
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{
"id": "mp-1517289",
"created_at": "2022-09-04T14:39:39.918769Z",
"structure_string": "Sr1 Ca1 Nd1 Fe1 O6\n1.0\n0.000000 -4.023372 -4.023372\n4.023372 0.000000 -4.023372\n4.023372 -4.023372 0.000000\nSr Ca Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Fe\n0.730346 0.269654 0.269654 O\n0.269654 0.730346 0.730346 O\n0.730346 0.269654 0.730346 O\n0.269654 0.730346 0.269654 O\n0.730346 0.730346 0.269654 O\n0.269654 0.269654 0.730346 O\n",
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],
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"formula_full": "Sr1 Ca1 Nd1 Fe1 O6",
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{
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"created_at": "2022-09-04T14:43:44.051220Z",
"structure_string": "Eu2 Zn1 W1 O6\n1.0\n0.000000 -4.023282 -4.023282\n4.023282 -0.000000 -4.023282\n4.023282 -4.023282 -0.000000\nEu Zn W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 W\n0.741876 0.258124 0.258124 O\n0.258124 0.741876 0.741876 O\n0.741876 0.258124 0.741876 O\n0.258124 0.741876 0.258124 O\n0.741876 0.741876 0.258124 O\n0.258124 0.258124 0.741876 O\n",
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{
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"structure_string": "Nb1 Ga1 Pb2 O6\n1.0\n0.000000 4.023272 4.023272\n4.023272 0.000000 4.023272\n4.023272 4.023272 0.000000\nNb Ga Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.749302 0.250698 0.250698 O\n0.250698 0.749302 0.749302 O\n0.250698 0.749302 0.250698 O\n0.749302 0.250698 0.749302 O\n0.250698 0.250698 0.749302 O\n0.749302 0.749302 0.250698 O\n",
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"formula_full": "Nb1 Ga1 Pb2 O6",
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{
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"created_at": "2022-09-04T14:48:22.101469Z",
"structure_string": "Sr2 Zn1 Mo1 O6\n1.0\n0.000000 4.023242 4.023242\n4.023242 0.000000 4.023242\n4.023242 4.023242 0.000000\nSr Zn Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.758982 0.241018 0.758982 O\n0.241018 0.241018 0.758982 O\n0.758982 0.758982 0.241018 O\n0.758982 0.241018 0.241018 O\n0.241018 0.758982 0.241018 O\n0.241018 0.758982 0.758982 O\n",
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"volume": 130.24422168375415,
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{
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"structure_string": "Hg4 Pt1\n1.0\n-3.193207 3.193207 3.193207\n3.193207 -3.193207 3.193207\n3.193207 3.193207 -3.193207\nHg Pt\n4 1\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pt\n",
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]
}