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{
"id": "jvasp-37601",
"created_at": "2022-09-04T14:38:29.600870Z",
"updated_at": "2022-09-04T14:38:29.600887Z",
"structure_string": "Sr1 Ca1 Hg2\n1.0\n-0.000000 3.861462 3.861462\n3.861462 0.000000 3.861462\n3.861462 3.861462 -0.000000\nSr Ca Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
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{
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"created_at": "2022-09-04T14:37:13.125521Z",
"updated_at": "2022-09-04T14:37:13.125548Z",
"structure_string": "Sr4 Ca4 Ge4\n1.0\n4.936890 -0.000000 0.000000\n0.000000 8.075966 0.000000\n0.000000 0.000000 9.086041\nSr Ca Ge\n4 4 4\ndirect\n0.250000 0.521517 0.179389 Sr\n0.250000 0.021517 0.320611 Sr\n0.750000 0.978483 0.679388 Sr\n0.750000 0.478483 0.820611 Sr\n0.750000 0.852051 0.074820 Ca\n0.250000 0.147949 0.925179 Ca\n0.750000 0.352051 0.425179 Ca\n0.250000 0.647950 0.574820 Ca\n0.750000 0.232565 0.104830 Ge\n0.250000 0.267435 0.604830 Ge\n0.250000 0.767435 0.895170 Ge\n0.750000 0.732566 0.395170 Ge\n",
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"volume": 362.26187014562083,
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{
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"created_at": "2022-09-04T14:36:53.171953Z",
"updated_at": "2022-09-04T14:36:53.171964Z",
"structure_string": "Sr1 Ca1 Cu2 O4\n1.0\n8.210021 -0.027883 0.000000\n-7.475219 3.395044 0.000000\n-0.000000 -0.000000 3.915878\nSr Ca Cu O\n1 1 2 4\ndirect\n0.670382 0.329618 0.500000 Sr\n0.331339 0.668660 -0.000000 Ca\n0.937065 0.062936 0.500000 Cu\n0.061797 0.938201 -0.000000 Cu\n0.054818 0.945179 0.500000 O\n0.940374 0.059627 -0.000000 O\n0.820323 0.179678 0.500000 O\n0.183900 0.816098 -0.000000 O\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ca-Cu-O-Sr",
"density": 4.886427498586668,
"density_atomic": 0.07384667212951289,
"volume": 108.3325730097835,
"volume_molar": 8.154925044473664,
"formula_full": "Sr1 Ca1 Cu2 O4",
"formula_reduced": "SrCa(CuO2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.88954770375,
"spacegroup": 38
},
{
"id": "jvasp-107031",
"created_at": "2022-09-04T14:36:56.685344Z",
"updated_at": "2022-09-04T14:36:56.685366Z",
"structure_string": "Sr1 Ca1 Cu2 O4\n1.0\n4.646997 -0.019302 -2.153144\n-1.903621 4.239243 -2.153144\n0.012548 0.019302 5.121567\nSr Ca Cu O\n1 1 2 4\ndirect\n0.500000 0.500000 0.000001 Sr\n0.000000 0.000000 0.000000 Ca\n0.250000 0.749999 0.500001 Cu\n0.750001 0.250000 0.500001 Cu\n0.500000 0.500000 0.500001 O\n0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000001 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ca-Cu-O-Sr",
"density": 5.236374710676414,
"density_atomic": 0.0791352877983841,
"volume": 101.09270115225836,
"volume_molar": 7.609930951843925,
"formula_full": "Sr1 Ca1 Cu2 O4",
"formula_reduced": "SrCa(CuO2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.88759395375,
"spacegroup": 139
},
{
"id": "jvasp-109146",
"created_at": "2022-09-04T14:38:26.972545Z",
"updated_at": "2022-09-04T14:38:26.972575Z",
"structure_string": "Sr1 Ca1 Cr2 O6\n1.0\n5.377570 -0.000000 0.000000\n0.000000 5.377570 0.000000\n-0.000000 -0.000000 3.791650\nSr Ca Cr O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Cr\n-0.000000 0.500000 -0.000000 Cr\n0.253318 0.253318 -0.000000 O\n0.746682 0.746682 -0.000000 O\n0.253318 0.746682 -0.000000 O\n0.746682 0.253318 -0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-Cr-O-Sr",
"density": 4.962578543383659,
"density_atomic": 0.09120100282141502,
"volume": 109.64791713509412,
"volume_molar": 6.603151910283526,
"formula_full": "Sr1 Ca1 Cr2 O6",
"formula_reduced": "SrCaCr2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 123
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{
"id": "jvasp-104693",
"created_at": "2022-09-04T14:36:53.403454Z",
"updated_at": "2022-09-04T14:36:53.403485Z",
"structure_string": "Sr1 Ca1 Cr2 O6\n1.0\n3.803405 -0.000000 0.000000\n0.000000 3.803405 0.000000\n-0.000000 -0.000000 7.577759\nSr Ca Cr O\n1 1 2 6\ndirect\n0.499999 0.499999 -0.000000 Sr\n0.499999 0.499999 0.500000 Ca\n0.000000 0.000000 0.253389 Cr\n0.000000 0.000000 0.746611 Cr\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.499999 0.000000 0.743336 O\n0.499999 0.000000 0.256664 O\n-0.000000 0.499999 0.256664 O\n-0.000000 0.499999 0.743336 O\n",
"nsites": 10,
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"elements": [
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"density": 4.963886520455705,
"density_atomic": 0.0912250404904605,
"volume": 109.6190250641293,
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"formula_full": "Sr1 Ca1 Cr2 O6",
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"spacegroup": 123
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{
"id": "jvasp-57518",
"created_at": "2022-09-04T14:37:28.803373Z",
"updated_at": "2022-09-04T14:37:28.803389Z",
"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.290251 0.000000 0.000000\n0.000000 6.432407 0.000000\n0.000000 0.000000 7.315047\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.112407 0.255679 Sr\n0.000000 0.887594 0.755680 Sr\n0.500000 0.482120 0.549420 Ca\n0.500000 0.517880 0.049420 Ca\n0.500000 0.962269 0.076696 C\n0.500000 0.037731 0.576696 C\n0.000000 0.587619 0.338053 C\n0.000000 0.412381 0.838053 C\n0.000000 0.241114 0.924481 O\n0.210757 0.506912 0.795769 O\n0.500000 0.151979 0.134371 O\n0.711475 0.137319 0.551882 O\n0.711475 0.862681 0.051882 O\n0.288524 0.862681 0.051882 O\n0.210757 0.493088 0.295768 O\n0.789242 0.506912 0.795769 O\n0.500000 0.848021 0.634371 O\n0.789242 0.493088 0.295768 O\n0.000000 0.758886 0.424480 O\n0.288524 0.137319 0.551882 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "C-Ca-O-Sr",
"density": 3.304957555880137,
"density_atomic": 0.0803457817959685,
"volume": 248.92408229704395,
"volume_molar": 7.495279310733113,
"formula_full": "Sr2 Ca2 C4 O12",
"formula_reduced": "SrCa(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 26
},
{
"id": "jvasp-70987",
"created_at": "2022-09-04T14:36:12.779179Z",
"updated_at": "2022-09-04T14:36:12.779195Z",
"structure_string": "Sr1 Ca1 Be2\n1.0\n5.145759 -0.000000 -0.000000\n0.000000 5.145759 -0.000000\n-0.000000 0.000000 3.611368\nSr Ca Be\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n",
"nsites": 4,
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"elements": [
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"density": 2.530490291309522,
"density_atomic": 0.04183014415370207,
"volume": 95.62481987397096,
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"formula_full": "Sr1 Ca1 Be2",
"formula_reduced": "SrCaBe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7713022325,
"spacegroup": 123
},
{
"id": "jvasp-69935",
"created_at": "2022-09-04T14:36:04.576470Z",
"updated_at": "2022-09-04T14:36:04.576493Z",
"structure_string": "Sr1 Ca1 Be1\n1.0\n2.103508 -3.643383 -0.000000\n2.103508 3.643383 -0.000000\n-0.000000 0.000000 7.051701\nSr Ca Be\n1 1 1\ndirect\n0.333334 0.666667 0.741947 Sr\n0.666667 0.333334 0.244071 Ca\n0.000000 -0.000000 0.013981 Be\n",
"nsites": 3,
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"volume": 108.08685509240071,
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"formula_full": "Sr1 Ca1 Be1",
"formula_reduced": "SrCaBe",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
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"created_at": "2022-09-04T14:36:55.523982Z",
"updated_at": "2022-09-04T14:36:55.524003Z",
"structure_string": "Sr1 Ca1 Al4\n1.0\n4.999904 -0.000000 2.886696\n1.666635 4.713955 2.886696\n0.000000 -0.000000 5.773392\nSr Ca Al\n1 1 4\ndirect\n0.499999 0.499999 0.500001 Sr\n0.749999 0.749999 0.750002 Ca\n0.625603 0.124799 0.124800 Al\n0.124799 0.625603 0.124800 Al\n0.124799 0.124799 0.625604 Al\n0.124799 0.124799 0.124799 Al\n",
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"elements": [
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],
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"density": 2.875350302710523,
"density_atomic": 0.04409335105895748,
"volume": 136.07493773783182,
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"formula_full": "Sr1 Ca1 Al4",
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"spacegroup": 216
},
{
"id": "jvasp-80871",
"created_at": "2022-09-04T14:37:09.543886Z",
"updated_at": "2022-09-04T14:37:09.543913Z",
"structure_string": "Sr1 Ca1 Ag2\n1.0\n-12.452187 2.380669 -3.301667\n-9.252249 0.244247 0.417955\n-7.704697 4.621401 -2.262495\nSr Ca Ag\n1 1 2\ndirect\n0.500001 -0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.749487 0.000249 0.000248 Ag\n0.250514 -0.000250 -0.000249 Ag\n",
"nsites": 4,
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"elements": [
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"density": 5.261310440559481,
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"volume": 108.3924327327257,
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"formula_full": "Sr1 Ca1 Ag2",
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},
{
"id": "jvasp-114181",
"created_at": "2022-09-04T14:38:40.811755Z",
"updated_at": "2022-09-04T14:38:40.811777Z",
"structure_string": "Sr1 Ca3 S1\n1.0\n5.665762 0.000000 -0.000000\n-0.000000 5.665762 0.000000\n-0.000000 0.000000 5.665762\nSr Ca S\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.499999 0.000000 0.499999 Ca\n0.000000 0.499999 0.499999 Ca\n0.499999 0.499999 0.000000 Ca\n0.499999 0.499999 0.499999 S\n",
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],
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"formula_full": "Sr1 Ca3 S1",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
}
]
}