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{
"id": "mp-1520811",
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"structure_string": "K1 La1 Fe1 Sb1 O6\n1.0\n-0.000000 -4.002352 -4.002352\n4.002352 0.000000 -4.002352\n4.002352 -4.002352 -0.000000\nK La Fe Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Sb\n0.748525 0.251475 0.251475 O\n0.251475 0.748525 0.748525 O\n0.748525 0.251475 0.748525 O\n0.251475 0.748525 0.251475 O\n0.748525 0.748525 0.251475 O\n0.251475 0.251475 0.748525 O\n",
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{
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{
"id": "mp-10098",
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"structure_string": "Y2 Ge2 Au2\n1.0\n2.241061 -3.881631 0.000000\n2.241061 3.881631 0.000000\n0.000000 0.000000 7.369559\nY Ge Au\n2 2 2\ndirect\n0.000000 0.000000 0.534213 Y\n0.000000 0.000000 0.034213 Y\n0.666667 0.333333 0.327405 Ge\n0.333333 0.666667 0.827405 Ge\n0.333333 0.666667 0.247482 Au\n0.666667 0.333333 0.747482 Au\n",
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"formula_full": "Y2 Ge2 Au2",
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"updated_at": "2021-11-28T01:35:59.769000Z",
"spacegroup": 186
},
{
"id": "mp-1519250",
"created_at": "2022-09-04T14:44:22.149624Z",
"structure_string": "Sr1 Ca1 Nb1 Fe1 O6\n1.0\n0.000000 -4.002216 -4.002216\n4.002216 0.000000 -4.002216\n4.002216 -4.002216 0.000000\nSr Ca Nb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.749683 0.250317 0.250317 O\n0.250317 0.749683 0.749683 O\n0.749683 0.250317 0.749683 O\n0.250317 0.749683 0.250317 O\n0.749683 0.749683 0.250317 O\n0.250317 0.250317 0.749683 O\n",
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"density_atomic": 0.07799529998414824,
"volume": 128.212853877508,
"volume_molar": 7.721158532916649,
"formula_full": "Sr1 Ca1 Nb1 Fe1 O6",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-1094592",
"created_at": "2022-09-04T14:48:22.488341Z",
"structure_string": "Li3 Mg3\n1.0\n1.575568 -2.728963 0.000000\n1.575568 2.728963 0.000000\n0.000000 0.000000 14.908744\nLi Mg\n3 3\ndirect\n0.333333 0.666667 0.832494 Li\n0.000000 0.000000 0.666772 Li\n0.333333 0.666667 0.167290 Li\n0.000000 0.000000 0.000108 Mg\n0.333333 0.666667 0.501867 Mg\n0.000000 0.000000 0.331468 Mg\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Li-Mg",
"density": 1.2141124942411203,
"density_atomic": 0.04679995097818238,
"volume": 128.2052624969016,
"volume_molar": 12.867835615484843,
"formula_full": "Li3 Mg3",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:39:17.531000Z",
"spacegroup": 156
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{
"id": "mp-760513",
"created_at": "2022-09-04T14:47:16.184966Z",
"structure_string": "La2 U1 O6\n1.0\n-1.988140 2.798953 5.759487\n1.988140 -2.798953 5.759487\n1.988140 2.798953 -5.759487\nLa U O\n2 1 6\ndirect\n0.663615 0.663615 0.000000 La\n0.336385 0.336385 0.000000 La\n0.000000 0.000000 0.000000 U\n0.916292 0.149066 0.767227 O\n0.778400 0.500000 0.278400 O\n0.381839 0.149066 0.232773 O\n0.618161 0.850934 0.767227 O\n0.221600 0.500000 0.721600 O\n0.083708 0.850934 0.232773 O\n",
"nsites": 9,
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"O"
],
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"density": 7.924975700583816,
"density_atomic": 0.07020307686000851,
"volume": 128.19950923158027,
"volume_molar": 8.57817211061662,
"formula_full": "La2 U1 O6",
"formula_reduced": "La2UO6",
"formula_anonymous": "AB2C6",
"energy": -85.88146226,
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"updated_at": "2021-11-28T01:38:02.489000Z",
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{
"id": "mp-1183179",
"created_at": "2022-09-04T14:40:09.582790Z",
"structure_string": "Ac1 Nd1 Mg2\n1.0\n0.000000 4.002017 4.002017\n4.002017 0.000000 4.002017\n4.002017 4.002017 0.000000\nAc Nd Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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],
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"density": 5.43849258512513,
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"volume": 128.19372965534754,
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{
"id": "mp-1070844",
"created_at": "2022-09-04T14:41:13.195732Z",
"structure_string": "Th2 Pt4\n1.0\n-2.100743 2.100743 7.262006\n2.100743 -2.100743 7.262006\n2.100743 2.100743 -7.262006\nTh Pt\n2 4\ndirect\n0.655958 0.655958 0.000000 Th\n0.344042 0.344042 0.000000 Th\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.863355 0.863355 0.000000 Pt\n0.136645 0.136645 0.000000 Pt\n",
"nsites": 6,
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"elements": [
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"density": 16.119474696671197,
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"volume": 128.192449139627,
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"formula_full": "Th2 Pt4",
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"updated_at": "2021-11-28T01:35:18.393000Z",
"spacegroup": 139
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{
"id": "mp-23501",
"created_at": "2022-09-04T14:48:30.027534Z",
"structure_string": "Fe2 Bi2 O6\n1.0\n-2.807861 -4.863267 -0.000345\n5.615629 0.000054 0.000336\n2.808110 1.621277 4.694103\nFe Bi O\n2 2 6\ndirect\n0.219028 0.780969 0.657065 Fe\n0.719032 0.280970 0.157070 Fe\n0.498595 0.501425 0.495716 Bi\n0.998575 0.001404 0.995717 Bi\n0.436045 0.111857 0.359395 O\n0.035218 0.563986 0.359413 O\n0.888122 0.964774 0.359409 O\n0.388142 0.063955 0.859394 O\n0.535228 0.611880 0.859409 O\n0.936013 0.464780 0.859414 O\n",
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"formula_full": "Fe2 Bi2 O6",
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{
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"structure_string": "Ta1 Zn2 W1 O6\n1.0\n-2.792671 2.848866 4.028080\n2.792671 -2.848866 4.028080\n2.792671 2.848866 -4.028080\nTa Zn W O\n1 2 1 6\ndirect\n0.000000 0.014257 0.014257 Ta\n0.750694 0.217497 0.466802 Zn\n0.249306 0.716108 0.466802 Zn\n0.500000 0.517045 0.017045 W\n0.753355 0.788334 0.034979 O\n0.246645 0.281624 0.034979 O\n0.756983 0.280653 0.037636 O\n0.243017 0.280653 0.523670 O\n0.750196 0.774881 0.525077 O\n0.249804 0.774881 0.024685 O\n",
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{
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"structure_string": "Sr2 Cu1 Sb1 O6\n1.0\n0.000000 -4.001923 -4.001923\n4.001923 -0.000000 -4.001923\n4.001923 -4.001923 0.000000\nSr Cu Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Sb\n0.750491 0.249509 0.249509 O\n0.249509 0.750491 0.750491 O\n0.750491 0.249509 0.750491 O\n0.249509 0.750491 0.249509 O\n0.750491 0.750491 0.249509 O\n0.249509 0.249509 0.750491 O\n",
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"density": 5.914173141525652,
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"volume": 128.1846967645182,
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"formula_full": "Sr2 Cu1 Sb1 O6",
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{
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"structure_string": "Na2 Ti2 As2 O1\n1.0\n-2.034885 2.034885 7.738685\n2.034885 -2.034885 7.738685\n2.034885 2.034885 -7.738685\nNa Ti As O\n2 2 2 1\ndirect\n0.181965 0.181965 0.000000 Na\n0.818035 0.818035 0.000000 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.382538 0.382538 0.000000 As\n0.617462 0.617462 0.000000 As\n0.000000 0.000000 0.000000 O\n",
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]
}