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{
"id": "oqmd-1724926",
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"updated_at": "2022-09-04T16:03:16.731384Z",
"structure_string": "Cu2 Ru2 O6\n1.0\n2.567268 1.482213 4.459154\n-2.567268 1.482213 4.459154\n0.000000 -2.964426 4.459154\nCu O Ru\n2 6 2\ndirect\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.382019 0.117981 O\n0.617981 0.882019 0.250000 O\n0.117981 0.750000 0.382019 O\n0.882019 0.250000 0.617981 O\n0.382019 0.117981 0.750000 O\n0.250000 0.617981 0.882019 O\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
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{
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"structure_string": "Mg1 Hg2 S1 O6\n1.0\n0.000000 3.727240 3.727240\n3.727240 0.000000 3.727240\n3.727240 3.727240 0.000000\nHg Mg O S\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.000000 0.000000 0.000000 Mg\n0.274447 0.725553 0.274447 O\n0.725553 0.274447 0.274447 O\n0.725553 0.725553 0.274447 O\n0.274447 0.274447 0.725553 O\n0.725553 0.274447 0.725553 O\n0.274447 0.725553 0.725553 O\n0.500000 0.500000 0.500000 S\n",
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{
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"created_at": "2022-09-04T16:03:16.727984Z",
"updated_at": "2022-09-04T16:03:16.728010Z",
"structure_string": "Ti1 Pb2 S1 O6\n1.0\n0.000000 3.913822 3.913822\n3.913822 0.000000 3.913822\n3.913822 3.913822 0.000000\nO Pb S Ti\n6 2 1 1\ndirect\n0.752377 0.247623 0.247623 O\n0.247623 0.752377 0.247623 O\n0.752377 0.752377 0.247623 O\n0.247623 0.247623 0.752377 O\n0.752377 0.247623 0.752377 O\n0.247623 0.752377 0.752377 O\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Ti\n",
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"elements": [
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"density": 8.175410501098328,
"density_atomic": 0.08340014274327698,
"volume": 119.90387151712778,
"volume_molar": 7.220779919450982,
"formula_full": "Ti1 Pb2 S1 O6",
"formula_reduced": "TiPb2SO6",
"formula_anonymous": "ABC2D6",
"formation_energy": -1.5890448723072148,
"spacegroup": 225
},
{
"id": "oqmd-1755148",
"created_at": "2022-09-04T16:03:16.727892Z",
"updated_at": "2022-09-04T16:03:16.727912Z",
"structure_string": "Fe2 Pd2 O6\n1.0\n2.580982 1.490131 4.677690\n-2.580982 1.490131 4.677690\n0.000000 -2.980262 4.677690\nFe O Pd\n2 6 2\ndirect\n0.358192 0.358192 0.358192 Fe\n0.641808 0.641808 0.641808 Fe\n0.443663 0.743113 0.054079 O\n0.945921 0.556337 0.256887 O\n0.743113 0.054079 0.443663 O\n0.256887 0.945921 0.556337 O\n0.054079 0.443663 0.743113 O\n0.556337 0.256887 0.945921 O\n0.154799 0.154799 0.154799 Pd\n0.845201 0.845201 0.845201 Pd\n",
"nsites": 10,
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"elements": [
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"density": 6.469195118105283,
"density_atomic": 0.0926419925564674,
"volume": 107.9424106072068,
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"formula_full": "Fe2 Pd2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
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{
"id": "oqmd-1723527",
"created_at": "2022-09-04T16:03:16.719908Z",
"updated_at": "2022-09-04T16:03:16.719938Z",
"structure_string": "Co2 Mo1 F8\n1.0\n-2.371156 2.371156 5.165578\n2.371156 -2.371156 5.165578\n2.371156 2.371156 -5.165578\nCo F Mo\n2 8 1\ndirect\n0.320746 0.320746 0.000000 Co\n0.679254 0.679254 0.000000 Co\n0.008664 0.385632 0.062632 F\n0.711494 0.252366 0.097090 F\n0.053968 0.991336 0.376968 F\n0.747634 0.844724 0.459128 F\n0.385596 0.288506 0.540872 F\n0.614368 0.677000 0.623032 F\n0.155276 0.614404 0.902910 F\n0.323000 0.946032 0.937368 F\n0.000000 0.000000 0.000000 Mo\n",
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"density": 5.228607586285348,
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"volume": 116.17138578345664,
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"formula_full": "Co2 Mo1 F8",
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{
"id": "oqmd-1737930",
"created_at": "2022-09-04T16:03:16.710836Z",
"updated_at": "2022-09-04T16:03:16.710869Z",
"structure_string": "Ge2 Mo2 O8\n1.0\n-2.405013 2.405013 5.083153\n2.405013 -2.405013 5.083153\n2.405013 2.405013 -5.083153\nGe Mo O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.500000 0.500000 0.000000 Mo\n0.250000 0.750000 0.500000 Mo\n0.463523 0.896467 0.047240 O\n0.166284 0.713523 0.067057 O\n0.583716 0.536477 0.432943 O\n0.286477 0.353533 0.452760 O\n0.900773 0.833716 0.547240 O\n0.103533 0.150773 0.567057 O\n0.646467 0.099227 0.932943 O\n0.849227 0.416284 0.952760 O\n",
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"density": 6.5677853113268805,
"density_atomic": 0.10203595094266843,
"volume": 117.60560752496455,
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"formula_full": "Ge2 Mo2 O8",
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"spacegroup": 88
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{
"id": "oqmd-1714921",
"created_at": "2022-09-04T16:03:16.704820Z",
"updated_at": "2022-09-04T16:03:16.704847Z",
"structure_string": "Ni1 Pb2 S1 O6\n1.0\n2.703246 1.560720 4.385826\n-2.703246 1.560720 4.385826\n0.000000 -3.121440 4.385826\nNi O Pb S\n1 6 2 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.721878 0.294036 0.259222 O\n0.705964 0.740778 0.278122 O\n0.259222 0.721878 0.294036 O\n0.740778 0.278122 0.705964 O\n0.294036 0.259222 0.721878 O\n0.278122 0.705964 0.740778 O\n0.250459 0.250459 0.250459 Pb\n0.749541 0.749541 0.749541 Pb\n0.500000 0.500000 0.500000 S\n",
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"elements": [
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"chemical_system": "Ni-O-Pb-S",
"density": 8.991294104979863,
"density_atomic": 0.0900713738515586,
"volume": 111.02306506926851,
"volume_molar": 6.685965254537741,
"formula_full": "Ni1 Pb2 S1 O6",
"formula_reduced": "NiPb2SO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
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{
"id": "oqmd-1719808",
"created_at": "2022-09-04T16:03:16.703918Z",
"updated_at": "2022-09-04T16:03:16.703937Z",
"structure_string": "Mg2 Pb2 O6\n1.0\n2.786314 1.608679 4.736460\n-2.786314 1.608679 4.736460\n0.000000 -3.217358 4.736460\nMg O Pb\n2 6 2\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.750000 0.402317 0.097683 O\n0.597683 0.902317 0.250000 O\n0.097683 0.750000 0.402317 O\n0.902317 0.250000 0.597683 O\n0.402317 0.097683 0.750000 O\n0.250000 0.597683 0.902317 O\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n",
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"volume": 127.3809765286587,
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"formula_full": "Mg2 Pb2 O6",
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{
"id": "oqmd-1719836",
"created_at": "2022-09-04T16:03:16.701186Z",
"updated_at": "2022-09-04T16:03:16.701207Z",
"structure_string": "Zr2 Pd2 O6\n1.0\n2.787258 1.609224 4.734307\n-2.787258 1.609224 4.734307\n0.000000 -3.218448 4.734307\nO Pd Zr\n6 2 2\ndirect\n0.750000 0.373793 0.126207 O\n0.626207 0.873793 0.250000 O\n0.126207 0.750000 0.373793 O\n0.873793 0.250000 0.626207 O\n0.373793 0.126207 0.750000 O\n0.250000 0.626207 0.873793 O\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n",
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"volume": 127.40936133914965,
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"formula_full": "Zr2 Pd2 O6",
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{
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"created_at": "2022-09-04T16:03:16.696301Z",
"updated_at": "2022-09-04T16:03:16.696330Z",
"structure_string": "Zn2 Se2 O6\n1.0\n2.616494 1.510634 4.892170\n-2.616494 1.510634 4.892170\n0.000000 -3.021267 4.892170\nO Se Zn\n6 2 2\ndirect\n0.750000 0.397389 0.102611 O\n0.602611 0.897389 0.250000 O\n0.102611 0.750000 0.397389 O\n0.897389 0.250000 0.602611 O\n0.397389 0.102611 0.750000 O\n0.250000 0.602611 0.897389 O\n0.250000 0.250000 0.250000 Se\n0.750000 0.750000 0.750000 Se\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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"volume": 116.01968794272322,
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"formula_full": "Zn2 Se2 O6",
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{
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"created_at": "2022-09-04T16:03:16.696119Z",
"updated_at": "2022-09-04T16:03:16.696149Z",
"structure_string": "V4 Sn2 Sb4\n1.0\n4.423471 0.000000 0.000000\n0.000000 4.423471 0.000000\n0.000000 0.000000 11.986572\nSb Sn V\n4 2 4\ndirect\n0.500000 0.000000 0.133405 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.866595 Sb\n0.000000 0.500000 0.211437 Sn\n0.500000 0.000000 0.788563 Sn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.360563 V\n0.000000 0.500000 0.639437 V\n",
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{
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"created_at": "2022-09-04T16:03:16.685787Z",
"updated_at": "2022-09-04T16:03:16.685808Z",
"structure_string": "Tb2 Cd2 O6\n1.0\n2.949146 1.702691 4.922404\n-2.949146 1.702691 4.922404\n0.000000 -3.405381 4.922404\nCd O Tb\n2 6 2\ndirect\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.750000 0.386642 0.113358 O\n0.613358 0.886642 0.250000 O\n0.113358 0.750000 0.386642 O\n0.886642 0.250000 0.613358 O\n0.386642 0.113358 0.750000 O\n0.250000 0.613358 0.886642 O\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n",
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}
]
}