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{
"id": "jvasp-9918",
"created_at": "2022-09-04T14:38:08.032412Z",
"updated_at": "2022-09-04T14:38:08.032430Z",
"structure_string": "Zn2 Sb4 O8\n1.0\n3.379191 -0.000000 -0.000000\n-1.689595 5.041301 -0.000000\n0.000000 0.000000 14.585931\nZn Sb O\n2 4 8\ndirect\n0.417395 0.834792 0.750000 Zn\n0.582603 0.165208 0.250000 Zn\n0.862783 0.725569 0.062703 Sb\n0.137215 0.274431 0.937297 Sb\n0.862783 0.725569 0.437297 Sb\n0.137215 0.274431 0.562703 Sb\n0.220476 0.440953 0.434028 O\n0.779522 0.559047 0.565972 O\n0.779522 0.559047 0.934028 O\n0.220476 0.440953 0.065972 O\n0.034708 0.069417 0.250000 O\n-0.034708 -0.069417 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Pr2 Fe17\n1.0\n6.287186 0.030224 0.787971\n0.699108 6.248270 0.787971\n0.033631 0.030224 6.336283\nPr Fe\n2 17\ndirect\n0.344923 0.344922 0.344923 Pr\n0.655078 0.655076 0.655076 Pr\n0.849062 0.334426 0.334427 Fe\n0.150939 0.665572 0.665573 Fe\n0.665574 0.665572 0.150938 Fe\n0.665573 0.150938 0.665573 Fe\n0.285332 -0.000001 0.714668 Fe\n0.000000 0.714668 0.285332 Fe\n0.714669 0.285332 -0.000000 Fe\n0.334427 0.334426 0.849061 Fe\n0.285332 0.714668 -0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.909006 0.909004 0.909004 Fe\n0.090995 0.090995 0.090995 Fe\n0.334427 0.849061 0.334427 Fe\n0.000000 0.285332 0.714668 Fe\n0.714668 -0.000001 0.285332 Fe\n",
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{
"id": "jvasp-87115",
"created_at": "2022-09-04T14:36:10.251329Z",
"updated_at": "2022-09-04T14:36:10.251356Z",
"structure_string": "Pr2 Fe17\n1.0\n6.287299 0.030509 0.788304\n0.699403 6.248352 0.788304\n0.033948 0.030509 6.336435\nPr Fe\n2 17\ndirect\n0.344903 0.344903 0.344903 Pr\n0.655097 0.655097 0.655095 Pr\n0.849037 0.334440 0.334439 Fe\n0.150963 0.665560 0.665559 Fe\n0.665559 0.665560 0.150963 Fe\n0.665560 0.150964 0.665559 Fe\n0.285321 1.000000 0.714677 Fe\n-0.000000 0.714679 0.285321 Fe\n0.714679 0.285321 -0.000001 Fe\n0.334441 0.334440 0.849035 Fe\n0.285321 0.714679 0.999999 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.909004 0.909004 0.909002 Fe\n0.090996 0.090996 0.090996 Fe\n0.334440 0.849036 0.334439 Fe\n1.000000 0.285321 0.714677 Fe\n0.714679 0.000000 0.285320 Fe\n",
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{
"id": "jvasp-13367",
"created_at": "2022-09-04T14:36:59.793448Z",
"updated_at": "2022-09-04T14:36:59.793475Z",
"structure_string": "Ca6 Si2 O10\n1.0\n3.615073 -6.261491 -0.000000\n3.615073 6.261491 0.000000\n-0.000000 -0.000000 5.489152\nCa Si O\n6 2 10\ndirect\n0.151207 0.848792 0.231556 Ca\n0.697586 0.848792 0.231556 Ca\n0.848792 0.697586 0.731556 Ca\n0.151207 0.302413 0.231556 Ca\n0.302413 0.151207 0.731556 Ca\n0.848792 0.151207 0.731556 Ca\n0.333333 0.666667 0.765643 Si\n0.666667 0.333333 0.265644 Si\n0.666667 0.333333 0.570471 O\n0.791040 0.582080 0.165681 O\n0.208959 0.417919 0.665680 O\n0.333333 0.666667 0.070471 O\n0.208959 0.791040 0.665680 O\n0.000000 0.000000 0.973516 O\n0.000000 0.000000 0.473516 O\n0.417919 0.208959 0.165681 O\n0.582080 0.791040 0.665680 O\n0.791040 0.208959 0.165681 O\n",
"nsites": 18,
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"elements": [
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{
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"updated_at": "2022-09-04T14:36:06.333674Z",
"structure_string": "Ba4 Sr1 W1\n1.0\n0.000000 4.990071 4.990071\n4.990071 0.000000 4.990071\n4.990071 4.990071 -0.000000\nBa Sr W\n4 1 1\ndirect\n0.117986 0.627338 0.627338 Ba\n0.627338 0.627338 0.627338 Ba\n0.627338 0.117986 0.627338 Ba\n0.627338 0.627338 0.117986 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 W\n",
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"formula_full": "Ba4 Sr1 W1",
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{
"id": "jvasp-38633",
"created_at": "2022-09-04T14:38:07.566449Z",
"updated_at": "2022-09-04T14:38:07.566475Z",
"structure_string": "Pm6 Sc2\n1.0\n3.562847 -6.171033 0.000000\n3.562847 6.171033 -0.000000\n0.000000 -0.000000 5.651640\nPm Sc\n6 2\ndirect\n0.170078 0.340155 0.250000 Pm\n0.829922 0.170079 0.750000 Pm\n0.340155 0.170078 0.750000 Pm\n0.659845 0.829922 0.250000 Pm\n0.170079 0.829922 0.250000 Pm\n0.829922 0.659845 0.750000 Pm\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.750000 Sc\n",
"nsites": 8,
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"elements": [
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"density": 6.413881195705932,
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"formula_full": "Pm6 Sc2",
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{
"id": "jvasp-64419",
"created_at": "2022-09-04T14:36:19.248406Z",
"updated_at": "2022-09-04T14:36:19.248434Z",
"structure_string": "Ba4 Zr1 Se1\n1.0\n0.000000 4.990188 4.990188\n4.990188 0.000000 4.990188\n4.990188 4.990188 -0.000000\nBa Zr Se\n4 1 1\ndirect\n0.126272 0.624576 0.624576 Ba\n0.624576 0.624576 0.624576 Ba\n0.624576 0.126272 0.624576 Ba\n0.624576 0.624576 0.126272 Ba\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Se\n",
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"volume": 248.5310863710126,
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"formula_full": "Ba4 Zr1 Se1",
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"spacegroup": 216
},
{
"id": "jvasp-87262",
"created_at": "2022-09-04T14:36:15.645038Z",
"updated_at": "2022-09-04T14:36:15.645059Z",
"structure_string": "Li3 Al1 Mo2 As2 O14\n1.0\n5.088432 -0.078471 -1.081414\n-1.669379 5.173451 -0.572711\n0.046023 0.002218 9.478133\nLi Al Mo As O\n3 1 2 2 14\ndirect\n0.183795 0.384005 0.818398 Li\n0.816204 0.615996 0.181602 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Al\n0.497018 0.837241 0.354634 Mo\n0.502981 0.162760 0.645366 Mo\n0.155295 0.226582 0.176752 As\n0.844704 0.773418 0.823249 As\n0.720210 0.667833 0.410477 O\n0.441232 0.136959 0.823474 O\n0.844995 0.497366 0.709295 O\n0.279789 0.332167 0.589523 O\n0.867494 0.026037 0.729807 O\n0.155004 0.502634 0.290705 O\n0.446046 0.296244 0.108451 O\n0.558767 0.863042 0.176526 O\n0.322035 0.835253 0.538909 O\n0.677964 0.164747 0.461092 O\n0.124582 0.805012 0.963379 O\n0.553953 0.703757 0.891549 O\n0.875417 0.194989 0.036621 O\n0.132505 0.973963 0.270193 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:15.609700Z",
"updated_at": "2022-09-04T14:36:15.609724Z",
"structure_string": "Ba4 Te1 Pb1\n1.0\n-0.000000 4.990417 4.990417\n4.990417 -0.000000 4.990417\n4.990417 4.990417 0.000000\nBa Te Pb\n4 1 1\ndirect\n0.124139 0.625287 0.625287 Ba\n0.625287 0.625287 0.625287 Ba\n0.625287 0.124139 0.625287 Ba\n0.625287 0.625287 0.124139 Ba\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Pb\n",
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:37:44.621084Z",
"updated_at": "2022-09-04T14:37:44.621106Z",
"structure_string": "Li2 Mo2 I2 O12\n1.0\n0.000000 5.455142 -0.010305\n5.312516 0.000000 0.000000\n0.000000 -2.634330 -8.572233\nLi Mo I O\n2 2 2 12\ndirect\n0.992366 0.685480 0.582446 Li\n0.007634 0.185480 0.417554 Li\n0.235843 0.386389 0.965417 Mo\n0.764157 0.886389 0.034583 Mo\n0.372094 0.621178 0.337311 I\n0.627905 0.121177 0.662689 I\n0.112265 0.534646 0.416420 O\n0.512358 0.677628 0.045101 O\n0.648006 0.515825 0.495749 O\n0.643852 0.836174 0.785937 O\n0.021699 0.667018 0.047415 O\n0.356147 0.336174 0.214063 O\n0.887735 0.034646 0.583580 O\n0.487641 0.177627 0.954899 O\n0.142797 0.519546 0.781018 O\n0.351994 0.015824 0.504252 O\n0.978300 0.167018 0.952585 O\n0.857202 0.019546 0.218983 O\n",
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{
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"structure_string": "Y6 Lu2\n1.0\n7.173144 0.000000 0.000000\n-3.586572 6.212125 0.000000\n0.000000 -0.000000 5.578607\nY Lu\n6 2\ndirect\n0.167863 0.335725 0.250000 Y\n0.664274 0.832136 0.250000 Y\n0.167863 0.832136 0.250000 Y\n0.832136 0.664274 0.750000 Y\n0.335726 0.167863 0.750000 Y\n0.832136 0.167863 0.750000 Y\n0.333333 0.666666 0.750000 Lu\n0.666666 0.333333 0.250000 Lu\n",
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{
"id": "jvasp-3288",
"created_at": "2022-09-04T14:35:48.430471Z",
"updated_at": "2022-09-04T14:35:48.430493Z",
"structure_string": "Al2 Ag2 Te4\n1.0\n5.782959 0.000000 -2.716912\n-1.276442 5.640329 -2.716912\n0.032484 0.040657 7.582126\nAl Ag Te\n2 2 4\ndirect\n0.750000 0.250000 0.500001 Al\n0.500000 0.500000 0.000000 Al\n0.250000 0.750000 0.500001 Ag\n0.000000 0.000000 0.000000 Ag\n0.394586 0.375000 0.250000 Te\n0.125000 0.605414 0.750001 Te\n0.625000 0.144587 0.750001 Te\n0.855414 0.875000 0.250001 Te\n",
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"formula_full": "Al2 Ag2 Te4",
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"spacegroup": 122
}
]
}