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{
"id": "jvasp-12521",
"created_at": "2022-09-04T14:37:06.060270Z",
"updated_at": "2022-09-04T14:37:06.060297Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n6.027899 0.000000 0.000000\n-3.013949 5.842823 -1.610186\n0.000000 0.044483 9.652417\nHg Cl O\n8 4 4\ndirect\n0.143076 0.895503 0.603756 Hg\n0.247572 0.104496 0.896244 Hg\n0.856924 0.104496 0.396244 Hg\n0.752427 0.895503 0.103756 Hg\n0.592991 -0.000000 0.750000 Hg\n0.407009 -0.000000 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.487238 0.389666 0.145673 Cl\n0.097572 0.610334 0.354327 Cl\n0.512761 0.610333 0.854327 Cl\n0.902427 0.389665 0.645673 Cl\n0.254095 0.156910 0.439734 O\n0.097184 0.843089 0.060265 O\n0.745905 0.843089 0.560265 O\n0.902816 0.156910 0.939734 O\n",
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{
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"updated_at": "2022-09-04T14:37:06.066326Z",
"structure_string": "Mg2 Hg1 Pb1\n1.0\n-11.457151 2.480397 -2.564892\n-8.349989 1.444979 1.078537\n-7.328116 4.335425 -0.691569\nMg Hg Pb\n2 1 1\ndirect\n0.715038 0.029439 0.029443 Mg\n0.284962 -0.029439 -0.029441 Mg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.000001 Pb\n",
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{
"id": "jvasp-22653",
"created_at": "2022-09-04T14:37:06.067577Z",
"updated_at": "2022-09-04T14:37:06.067597Z",
"structure_string": "Sr3 Bi1 N1\n1.0\n5.222332 -0.000000 0.000000\n-0.000000 5.222332 -0.000000\n0.000000 -0.000000 5.222332\nSr Bi N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"density_atomic": 0.03510561380430454,
"volume": 142.42736298166977,
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"formula_full": "Sr3 Bi1 N1",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-8374",
"created_at": "2022-09-04T14:37:06.076702Z",
"updated_at": "2022-09-04T14:37:06.076724Z",
"structure_string": "Al1 Fe1 F5\n1.0\n3.373168 -0.000000 1.240452\n1.384860 4.801419 1.440705\n0.002168 0.012462 5.200667\nAl Fe F\n1 1 5\ndirect\n0.500001 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.793830 0.206171 F\n0.500001 0.206170 0.793830 F\n0.741784 0.258217 0.258217 F\n0.258217 0.741783 0.741784 F\n0.000000 0.500000 0.500001 F\n",
"nsites": 7,
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"elements": [
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"Fe",
"F"
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"density_atomic": 0.08315721893634477,
"volume": 84.17789927965681,
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"formula_full": "Al1 Fe1 F5",
"formula_reduced": "AlFeF5",
"formula_anonymous": "ABC5",
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"spacegroup": 71
},
{
"id": "jvasp-15951",
"created_at": "2022-09-04T14:37:06.611982Z",
"updated_at": "2022-09-04T14:37:06.612014Z",
"structure_string": "Zn1 Co3 C1\n1.0\n3.738611 -0.000000 -0.000000\n0.000000 3.738611 0.000000\n-0.000000 0.000000 3.738611\nZn Co C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"spacegroup": 221
},
{
"id": "jvasp-43902",
"created_at": "2022-09-04T14:36:59.311250Z",
"updated_at": "2022-09-04T14:36:59.311269Z",
"structure_string": "Na4 Bi2 O6\n1.0\n2.977749 5.142733 0.003325\n-2.977749 5.142733 -0.003325\n-2.011288 0.000000 5.541928\nNa Bi O\n4 2 6\ndirect\n0.158519 0.158519 0.500000 Na\n0.841480 0.841481 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.667108 0.667108 0.000000 Bi\n0.332891 0.332891 0.000000 Bi\n0.279411 0.720589 0.770618 O\n0.076133 0.566217 0.225954 O\n0.433782 0.923867 0.225954 O\n0.923866 0.433782 0.774046 O\n0.566217 0.076133 0.774046 O\n0.720588 0.279411 0.229382 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 5.925333752045542,
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"volume": 169.8043842508027,
"volume_molar": 8.521549196862175,
"formula_full": "Na4 Bi2 O6",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-2628",
"created_at": "2022-09-04T14:36:58.997717Z",
"updated_at": "2022-09-04T14:36:58.997737Z",
"structure_string": "Sr3 Sb1 N1\n1.0\n5.181258 0.000000 0.000000\n0.000000 5.181258 0.000000\n0.000000 0.000000 5.181258\nSr Sb N\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 N\n",
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"Sb",
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"density": 4.7589355855724556,
"density_atomic": 0.03594714048757181,
"volume": 139.0931220726354,
"volume_molar": 16.752767197385467,
"formula_full": "Sr3 Sb1 N1",
"formula_reduced": "Sr3SbN",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.8622596559999998,
"spacegroup": 221
},
{
"id": "jvasp-2709",
"created_at": "2022-09-04T14:36:58.998667Z",
"updated_at": "2022-09-04T14:36:58.998692Z",
"structure_string": "K2 Pd1 F6\n1.0\n2.870988 -4.972696 0.000000\n2.870988 4.972696 0.000000\n0.000000 0.000000 4.616396\nK Pd F\n2 1 6\ndirect\n0.333333 0.666668 0.717162 K\n0.666668 0.333333 0.282838 K\n0.000000 0.000000 0.000000 Pd\n0.836067 0.672134 0.771858 F\n0.327867 0.163934 0.771858 F\n0.836067 0.163934 0.771858 F\n0.163934 0.327867 0.228143 F\n0.672134 0.836067 0.228143 F\n0.163934 0.836067 0.228143 F\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.761774609304459,
"density_atomic": 0.06827884570775272,
"volume": 131.8124216469889,
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"formula_full": "K2 Pd1 F6",
"formula_reduced": "K2PdF6",
"formula_anonymous": "AB2C6",
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"spacegroup": 164
},
{
"id": "jvasp-29312",
"created_at": "2022-09-04T14:36:59.001274Z",
"updated_at": "2022-09-04T14:36:59.001301Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.819208 0.000000 0.000000\n0.000000 7.593062 -0.088566\n0.000000 0.049356 7.593417\nPb Se O\n6 2 10\ndirect\n0.187437 0.882313 0.117686 Pb\n0.687437 0.117687 0.882314 Pb\n0.188634 0.360280 0.132358 Pb\n0.688634 0.639720 0.867642 Pb\n0.188634 0.867642 0.639719 Pb\n0.688634 0.132358 0.360281 Pb\n0.137726 0.373968 0.626033 Se\n0.637727 0.626033 0.373967 Se\n0.787447 0.440091 0.303387 O\n0.287447 0.559909 0.696613 O\n0.722271 0.779165 0.220835 O\n0.222271 0.220836 0.779165 O\n0.951702 0.131056 0.136327 O\n0.951702 0.863673 0.868944 O\n0.451702 0.868944 0.863673 O\n0.287447 0.303387 0.440091 O\n0.451702 0.136327 0.131056 O\n0.787447 0.696613 0.559908 O\n",
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"density": 7.72560882101153,
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"volume": 335.54517766494655,
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"formula_full": "Pb6 Se2 O10",
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"formula_anonymous": "AB3C5",
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"spacegroup": 36
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{
"id": "jvasp-104656",
"created_at": "2022-09-04T14:36:59.015105Z",
"updated_at": "2022-09-04T14:36:59.015120Z",
"structure_string": "Zr6 Ni1 Sb2\n1.0\n7.774332 -0.000000 0.000000\n-3.887165 6.732769 0.000000\n-0.000000 -0.000000 3.677137\nZr Ni Sb\n6 1 2\ndirect\n0.240708 0.000000 0.500000 Zr\n-0.000000 0.240708 0.500000 Zr\n0.759292 0.759292 0.500000 Zr\n0.598035 0.000000 -0.000000 Zr\n-0.000000 0.598036 -0.000000 Zr\n0.401964 0.401964 -0.000000 Zr\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.500000 Sb\n0.666666 0.333333 0.500000 Sb\n",
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],
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"density": 7.329514638687751,
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"volume": 192.47157848254102,
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"formula_full": "Zr6 Ni1 Sb2",
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"formula_anonymous": "AB2C6",
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"spacegroup": 189
},
{
"id": "jvasp-4041",
"created_at": "2022-09-04T14:36:59.023344Z",
"updated_at": "2022-09-04T14:36:59.023371Z",
"structure_string": "Ti1 Cu4 S4\n1.0\n4.962170 0.000000 -2.274248\n-1.042327 4.851463 -2.274248\n0.008206 0.010157 6.568496\nTi Cu S\n1 4 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.258627 0.258626 0.517253 Cu\n0.741374 0.741374 0.482747 Cu\n0.881522 0.881522 0.250635 S\n0.630887 0.118478 0.749365 S\n0.118478 0.630887 0.749365 S\n0.369113 0.369113 0.250635 S\n",
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},
{
"id": "jvasp-104660",
"created_at": "2022-09-04T14:36:59.028832Z",
"updated_at": "2022-09-04T14:36:59.028849Z",
"structure_string": "Sm2 Sb2 Pd2\n1.0\n4.640882 -0.000000 0.000000\n-2.320440 4.019122 0.000000\n-0.000000 -0.000000 7.566088\nSm Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.985004 Sm\n0.000000 0.000000 0.485004 Sm\n0.666666 0.333333 0.712511 Sb\n0.333333 0.666666 0.212511 Sb\n0.666666 0.333333 0.311486 Pd\n0.333333 0.666666 0.811486 Pd\n",
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]
}