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{
"id": "jvasp-54742",
"created_at": "2022-09-04T14:38:18.847690Z",
"updated_at": "2022-09-04T14:38:18.847717Z",
"structure_string": "Be4 H8 O8\n1.0\n4.807069 0.000000 0.000000\n0.000000 4.806342 0.000000\n0.000000 0.000000 5.851816\nBe H O\n4 8 8\ndirect\n0.080637 0.669151 0.874996 Be\n0.580637 0.830848 0.125005 Be\n0.419363 0.330848 0.374995 Be\n0.919363 0.169151 0.625005 Be\n0.825322 0.742623 0.553274 H\n0.325322 0.757376 0.446727 H\n0.174678 0.242624 0.946727 H\n0.674678 0.257376 0.053274 H\n0.492812 0.075835 0.696785 H\n0.507189 0.575835 0.803217 H\n0.007188 0.924165 0.196784 H\n-0.007188 0.424165 0.303216 H\n0.474199 0.668938 0.356627 O\n0.918598 0.775430 0.106613 O\n0.418597 0.724569 0.893388 O\n0.581403 0.224570 0.606614 O\n0.081403 0.275430 0.393387 O\n0.025801 0.331062 0.856628 O\n0.525801 0.168938 0.143373 O\n0.974199 0.831062 0.643374 O\n",
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{
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"updated_at": "2022-09-04T14:38:18.847033Z",
"structure_string": "Mn4 Sn2 O8\n1.0\n6.310792 -0.070759 0.000840\n3.094117 5.359167 0.000000\n3.135656 1.762406 5.185816\nMn Sn O\n4 2 8\ndirect\n0.016557 0.983444 0.016556 Mn\n0.233444 0.266557 0.233444 Mn\n0.625000 0.125000 0.625001 Mn\n0.625000 0.625001 0.625001 Mn\n0.125000 0.625001 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.377010 0.392598 0.377010 O\n0.377010 0.853383 0.377010 O\n0.373588 0.392889 0.840636 O\n0.840635 0.392889 0.373588 O\n0.409365 0.857112 0.876413 O\n0.876412 0.857112 0.409365 O\n0.872990 0.396618 0.872991 O\n0.872990 0.857403 0.872991 O\n",
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{
"id": "jvasp-15850",
"created_at": "2022-09-04T14:38:18.841661Z",
"updated_at": "2022-09-04T14:38:18.841683Z",
"structure_string": "Ru1 C1\n1.0\n1.465048 -2.537536 -0.000000\n1.465048 2.537536 0.000000\n0.000000 0.000000 2.686350\nRu C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ru\n0.666668 0.333334 0.500000 C\n",
"nsites": 2,
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],
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"volume": 19.973614216592022,
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"formula_full": "Ru1 C1",
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"formula_anonymous": "AB",
"energy_above_hull": 3.81427025,
"spacegroup": 187
},
{
"id": "jvasp-34422",
"created_at": "2022-09-04T14:38:18.835865Z",
"updated_at": "2022-09-04T14:38:18.835883Z",
"structure_string": "Rb2 K1 Bi1 F6\n1.0\n5.834021 -0.000000 3.368274\n1.944674 5.500369 3.368274\n-0.000000 -0.000000 6.736547\nRb K Bi F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.762324 0.762325 0.237675 F\n0.762324 0.237676 0.237675 F\n0.237675 0.762325 0.762324 F\n0.237675 0.237676 0.762325 F\n0.762324 0.237676 0.762324 F\n0.237675 0.762325 0.237675 F\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.04625970320335987,
"volume": 216.17086378698804,
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"formula_full": "Rb2 K1 Bi1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-59884",
"created_at": "2022-09-04T14:38:18.835415Z",
"updated_at": "2022-09-04T14:38:18.835450Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.868027 0.000521 0.000757\n2.933606 5.159890 -0.000676\n2.933257 1.595586 4.907124\nMg Ti O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.500000 -0.000000 Ti\n0.000001 0.500001 0.499999 Ti\n0.000000 0.000001 0.500000 Ti\n0.500001 0.500001 0.500000 Ti\n0.771006 0.252665 0.252663 O\n0.756614 0.746911 0.239862 O\n0.223667 0.252665 0.252662 O\n0.243387 0.760137 0.253092 O\n0.776335 0.747336 0.747337 O\n0.243388 0.253090 0.760137 O\n0.756615 0.239864 0.746907 O\n0.228996 0.747336 0.747336 O\n",
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],
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"volume": 148.57064913270955,
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"formula_full": "Mg2 Ti4 O8",
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"spacegroup": 74
},
{
"id": "jvasp-109315",
"created_at": "2022-09-04T14:38:18.829014Z",
"updated_at": "2022-09-04T14:38:18.829040Z",
"structure_string": "Y2 Mg1 Tl1\n1.0\n4.603930 -0.000000 2.658080\n1.534643 4.340627 2.658080\n-0.000000 -0.000000 5.316160\nY Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.749999 0.750001 0.750000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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"elements": [
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"Tl"
],
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"density_atomic": 0.0376513687282344,
"volume": 106.23783769646701,
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"formula_full": "Y2 Mg1 Tl1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-16345",
"created_at": "2022-09-04T14:38:18.823654Z",
"updated_at": "2022-09-04T14:38:18.823670Z",
"structure_string": "Zn1 Cu2 Ge1 Se4\n1.0\n5.144800 -0.000000 -2.329874\n-1.055107 5.035446 -2.329874\n0.033641 0.041421 6.919565\nZn Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500001 Cu\n0.249999 0.750001 0.500001 Cu\n0.500000 0.500000 0.000001 Ge\n0.383381 0.383382 0.259669 Se\n0.123712 0.616619 0.740332 Se\n0.616618 0.123713 0.740332 Se\n0.876287 0.876288 0.259670 Se\n",
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"density": 5.352130477426826,
"density_atomic": 0.04438187563736341,
"volume": 180.25376091282416,
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"formula_full": "Zn1 Cu2 Ge1 Se4",
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{
"id": "jvasp-27504",
"created_at": "2022-09-04T14:38:18.812722Z",
"updated_at": "2022-09-04T14:38:18.812745Z",
"structure_string": "Na2 Y6 Si2 S14\n1.0\n4.966997 -8.603091 0.000000\n4.966997 8.603091 -0.000000\n0.000000 0.000000 5.734027\nNa Y Si S\n2 6 2 14\ndirect\n0.000000 0.000000 0.965141 Na\n0.000000 0.000000 0.465140 Na\n0.362176 0.231227 0.245848 Y\n0.231227 0.869051 0.745849 Y\n0.869051 0.637824 0.245848 Y\n0.768773 0.130949 0.245848 Y\n0.130949 0.362176 0.745849 Y\n0.637824 0.768773 0.745849 Y\n0.333333 0.666667 0.331361 Si\n0.666667 0.333333 0.831361 Si\n0.477795 0.893075 0.483122 S\n0.893075 0.415281 0.983122 S\n0.584719 0.477795 0.983122 S\n0.522206 0.106926 0.983122 S\n0.333333 0.666667 0.961629 S\n0.666667 0.333333 0.461629 S\n0.834541 0.096879 0.712521 S\n0.106926 0.584719 0.483122 S\n0.737663 0.834542 0.212521 S\n0.096879 0.262338 0.212521 S\n0.415281 0.522206 0.483122 S\n0.262338 0.165459 0.712521 S\n0.903121 0.737663 0.712521 S\n0.165459 0.903121 0.212521 S\n",
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],
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"density_atomic": 0.048974848143805774,
"volume": 490.0474612913213,
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"formula_full": "Na2 Y6 Si2 S14",
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{
"id": "jvasp-108866",
"created_at": "2022-09-04T14:38:18.809543Z",
"updated_at": "2022-09-04T14:38:18.809554Z",
"structure_string": "Li2 Co2 S4\n1.0\n3.412499 -0.000000 0.000000\n0.000000 5.636967 0.001163\n0.000000 -0.001350 5.910657\nLi Co S\n2 2 4\ndirect\n0.249880 0.500000 0.750000 Li\n0.750120 0.500000 0.250000 Li\n0.750024 -0.000000 0.250000 Co\n0.249976 -0.000000 0.750000 Co\n0.250017 0.206479 0.083343 S\n0.749983 0.206479 0.583343 S\n0.749983 0.793522 0.916657 S\n0.250017 0.793522 0.416657 S\n",
"nsites": 8,
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"volume": 113.69825602521668,
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"formula_full": "Li2 Co2 S4",
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},
{
"id": "jvasp-46717",
"created_at": "2022-09-04T14:38:18.809071Z",
"updated_at": "2022-09-04T14:38:18.809101Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 8.513021 0.082096\n4.970491 0.000000 0.000000\n0.000000 -5.624257 -8.243491\nLi Mn P O\n2 4 4 16\ndirect\n0.503079 0.569014 0.994655 Li\n0.503079 0.430986 0.494655 Li\n0.494885 0.091642 0.765448 Mn\n0.000557 0.447926 0.230131 Mn\n0.000556 0.552074 0.730131 Mn\n0.494885 0.908358 0.265448 Mn\n0.747409 0.429873 0.364269 P\n0.248515 0.055767 0.885893 P\n0.747409 0.570127 0.864269 P\n0.248515 0.944232 0.385893 P\n0.936533 0.512715 0.391869 O\n0.742327 0.517526 0.512351 O\n0.715144 0.125176 0.333167 O\n0.276404 0.005105 0.049945 O\n0.572651 0.581281 0.213000 O\n0.260206 0.360540 0.852791 O\n0.276403 -0.005105 0.549945 O\n0.572651 0.418719 0.713000 O\n0.742327 0.482473 0.012352 O\n0.057617 0.057874 0.243075 O\n0.422186 0.919007 0.895259 O\n0.936533 0.487285 0.891869 O\n0.260206 0.639460 0.352791 O\n0.715143 0.874824 0.833167 O\n0.057617 0.942126 0.743075 O\n0.422186 0.080993 0.395259 O\n",
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"formula_full": "Li2 Mn4 P4 O16",
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{
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"created_at": "2022-09-04T14:38:18.807941Z",
"updated_at": "2022-09-04T14:38:18.807963Z",
"structure_string": "Sb8 O12\n1.0\n3.356036 -0.000000 0.000000\n0.000000 7.739900 0.000000\n0.000000 0.000000 13.271029\nSb O\n8 12\ndirect\n0.749948 0.331186 0.615833 Sb\n0.250053 0.668814 0.384167 Sb\n0.250053 0.168814 0.115833 Sb\n0.750054 0.331186 0.884167 Sb\n0.750054 0.831186 0.615833 Sb\n0.749948 0.831186 0.884167 Sb\n0.249948 0.168814 0.384167 Sb\n0.249948 0.668814 0.115833 Sb\n0.750001 0.209094 0.750000 O\n0.749963 0.310141 0.426830 O\n0.750039 0.810141 0.426830 O\n0.750001 0.709094 0.750000 O\n0.250000 0.790906 0.250000 O\n0.749963 0.810141 0.073170 O\n0.250000 0.290906 0.250000 O\n0.750039 0.310141 0.073170 O\n0.250038 0.689859 0.573170 O\n0.250038 0.189859 0.926831 O\n0.249963 0.689859 0.926831 O\n0.249963 0.189859 0.573170 O\n",
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"volume": 344.7200615621725,
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"formula_full": "Sb8 O12",
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},
{
"id": "jvasp-109371",
"created_at": "2022-09-04T14:38:18.805922Z",
"updated_at": "2022-09-04T14:38:18.805951Z",
"structure_string": "Pr2 Cd2 In2\n1.0\n4.939034 0.000000 0.000000\n-2.469517 4.277329 0.000000\n-0.000000 -0.000000 7.783786\nPr Cd In\n2 2 2\ndirect\n0.000000 0.000000 0.261184 Pr\n0.000000 0.000000 0.738816 Pr\n0.333333 0.666667 0.476952 Cd\n0.666666 0.333333 0.523049 Cd\n0.666666 0.333333 0.947379 In\n0.333333 0.666667 0.052621 In\n",
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],
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}
]
}