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{
"id": "jvasp-111756",
"created_at": "2022-09-04T14:38:41.284919Z",
"updated_at": "2022-09-04T14:38:41.284944Z",
"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n6.414800 -0.000000 3.703587\n2.138267 6.047932 3.703587\n-0.000000 -0.000000 7.407173\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.631116 0.122961 0.122961 Cr\n0.122961 0.631115 0.122961 Cr\n0.122961 0.122961 0.631115 Cr\n0.122961 0.122961 0.122961 Cr\n0.750000 0.750000 0.750000 Cu\n0.351570 0.882810 0.882810 Se\n0.882810 0.351569 0.882810 Se\n0.882811 0.882810 0.351570 Se\n0.882811 0.882810 0.882810 Se\n0.905039 0.364987 0.364987 Se\n0.364987 0.905039 0.364987 Se\n0.364987 0.364987 0.905039 Se\n0.364987 0.364987 0.364987 Se\n",
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{
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"structure_string": "Ti2 Cr2 Cu2 Se8\n1.0\n6.484385 0.003509 -3.597087\n-2.130689 5.999020 -3.802397\n0.004950 -0.003509 7.415273\nTi Cr Cu Se\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Cr\n0.623847 0.873846 0.749999 Cu\n0.376154 0.126153 0.250000 Cu\n0.233519 0.743279 0.490239 Se\n0.753039 0.743279 0.009760 Se\n0.755313 0.739422 0.484108 Se\n0.755313 0.271204 0.015891 Se\n0.766482 0.256721 0.509760 Se\n0.246961 0.256721 0.990239 Se\n0.244688 0.260578 0.515891 Se\n0.244687 0.728796 0.984108 Se\n",
"nsites": 14,
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"volume": 288.5025666212094,
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"formula_full": "Ti2 Cr2 Cu2 Se8",
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},
{
"id": "jvasp-113056",
"created_at": "2022-09-04T14:38:46.409790Z",
"updated_at": "2022-09-04T14:38:46.409808Z",
"structure_string": "Sr4 Mn1 Ru1 O8\n1.0\n3.801052 -0.000000 0.000000\n0.000000 3.801052 0.000000\n-0.000000 -0.000000 12.832861\nSr Mn Ru O\n4 1 1 8\ndirect\n0.500000 0.500000 0.141505 Sr\n0.000000 0.000000 0.653193 Sr\n0.000000 0.000000 0.346807 Sr\n0.500000 0.500000 0.858495 Sr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.336429 O\n0.000000 0.000000 0.842905 O\n0.000000 0.000000 0.157095 O\n0.500000 0.500000 0.663570 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.07550868787267828,
"volume": 185.4091283324458,
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"formula_anonymous": "ABC4D8",
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"spacegroup": 123
},
{
"id": "jvasp-119538",
"created_at": "2022-09-04T14:38:48.623059Z",
"updated_at": "2022-09-04T14:38:48.623076Z",
"structure_string": "Li2 Mg1 Mn3 O8\n1.0\n5.014795 0.004081 3.052660\n1.717556 4.711488 3.052669\n0.005875 0.004104 5.870840\nLi Mg Mn O\n2 1 3 8\ndirect\n0.116894 0.116895 0.116895 Li\n0.883106 0.883105 0.883105 Li\n0.500001 0.500000 0.499999 Mg\n0.500001 0.499999 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.499999 0.500001 Mn\n0.262609 0.262609 0.262610 O\n0.710338 0.252745 0.252743 O\n0.252745 0.710338 0.252744 O\n0.252745 0.252744 0.710338 O\n0.747257 0.747256 0.289662 O\n0.747255 0.289663 0.747256 O\n0.289663 0.747255 0.747256 O\n0.737391 0.737390 0.737391 O\n",
"nsites": 14,
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{
"id": "jvasp-116808",
"created_at": "2022-09-04T14:38:45.451401Z",
"updated_at": "2022-09-04T14:38:45.451416Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.657554 0.049959 0.537219\n1.016494 5.790771 2.552548\n-0.431153 -0.173825 7.206505\nMo H O\n2 4 8\ndirect\n0.229099 0.148256 0.791079 Mo\n0.785999 0.839530 0.206431 Mo\n0.482243 0.230551 0.317820 H\n0.532832 0.757225 0.679679 H\n0.227423 0.662654 0.836681 H\n0.787617 0.325128 0.160806 H\n0.255055 0.240082 0.537315 O\n0.760053 0.747732 0.460195 O\n0.261249 0.930359 0.130889 O\n0.753841 0.057402 0.866630 O\n0.117943 0.398158 0.837635 O\n0.897130 0.589606 0.159910 O\n0.375470 0.782563 0.790684 O\n0.639568 0.205220 0.206803 O\n",
"nsites": 14,
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"spacegroup": 2
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{
"id": "jvasp-20917",
"created_at": "2022-09-04T14:38:35.612263Z",
"updated_at": "2022-09-04T14:38:35.612284Z",
"structure_string": "Li4 Ce4 Ge6\n1.0\n4.289425 0.000000 -1.019552\n0.000000 6.839396 -0.000000\n0.000802 0.000000 9.536317\nLi Ce Ge\n4 4 6\ndirect\n0.691477 0.063172 0.382953 Li\n0.308523 0.936828 0.617047 Li\n0.308523 0.563173 0.617047 Li\n0.691477 0.436828 0.382953 Li\n0.156310 0.750000 0.312619 Ce\n0.843691 0.250000 0.687381 Ce\n0.949718 0.750000 0.899436 Ce\n0.050282 0.250000 0.100564 Ce\n0.220528 0.250000 0.441056 Ge\n0.779472 0.750000 0.558945 Ge\n0.564087 0.561906 0.128172 Ge\n0.435914 0.438094 0.871828 Ge\n0.435914 0.061906 0.871828 Ge\n0.564087 0.938095 0.128172 Ge\n",
"nsites": 14,
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"density_atomic": 0.05004052374234441,
"volume": 279.77325081738036,
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"formula_full": "Li4 Ce4 Ge6",
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"spacegroup": 63
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{
"id": "jvasp-113184",
"created_at": "2022-09-04T14:38:46.190741Z",
"updated_at": "2022-09-04T14:38:46.190758Z",
"structure_string": "Sr4 Mn2 Cl2 O6\n1.0\n3.896024 0.000318 0.000000\n-0.000306 3.896024 -0.000002\n-0.000007 0.000001 14.507037\nSr Mn Cl O\n4 2 2 6\ndirect\n0.250000 0.250000 0.094243 Sr\n0.749998 0.749999 0.905757 Sr\n0.250000 0.250000 0.344117 Sr\n0.749997 0.749999 0.655884 Sr\n0.749999 0.750000 0.210432 Mn\n0.249999 0.249999 0.789566 Mn\n0.749998 0.750000 0.426064 Cl\n0.249998 0.249999 0.573936 Cl\n0.749999 0.250000 0.229842 O\n0.249999 0.750000 0.229842 O\n0.249998 0.749999 0.770159 O\n0.749998 0.250000 0.770158 O\n0.749998 0.750000 0.075355 O\n0.249999 0.249999 0.924647 O\n",
"nsites": 14,
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"formula_full": "Sr4 Mn2 Cl2 O6",
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{
"id": "jvasp-54982",
"created_at": "2022-09-04T14:38:35.167740Z",
"updated_at": "2022-09-04T14:38:35.167770Z",
"structure_string": "Ti8 Ni2 Bi4\n1.0\n4.561276 0.000000 1.471161\n2.280639 7.549631 0.735582\n-0.036809 0.000000 7.920730\nTi Ni Bi\n8 2 4\ndirect\n0.080761 0.115544 0.722934 Ti\n0.803696 0.277066 0.115544 Ti\n0.303695 0.115544 0.277065 Ti\n0.580761 0.722934 0.115544 Ti\n0.196305 0.722934 0.884456 Ti\n0.919240 0.884456 0.277065 Ti\n0.419240 0.277066 0.884456 Ti\n0.696306 0.884456 0.722934 Ti\n0.750001 -0.000000 -0.000000 Ni\n0.250000 -0.000000 -0.000000 Ni\n0.359221 0.781560 0.500000 Bi\n0.640780 0.218440 0.500000 Bi\n0.140780 0.500000 0.218440 Bi\n0.859221 0.500000 0.781560 Bi\n",
"nsites": 14,
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{
"id": "jvasp-117055",
"created_at": "2022-09-04T14:38:46.209753Z",
"updated_at": "2022-09-04T14:38:46.209767Z",
"structure_string": "Lu3 Mg2 Cr1 S8\n1.0\n6.620200 -0.000299 3.824167\n2.205939 6.150397 3.822787\n-0.000876 -0.000506 7.645484\nLu Mg Cr S\n3 2 1 8\ndirect\n0.500014 0.499992 0.499993 Lu\n0.500008 0.500000 -0.000000 Lu\n-0.000002 0.500007 0.500013 Lu\n0.874724 0.875857 0.874714 Mg\n0.125283 0.124139 0.125289 Mg\n0.499983 0.000000 0.499996 Cr\n0.731903 0.763823 0.731905 S\n0.268013 0.236256 0.727626 S\n0.255658 0.733157 0.255642 S\n0.727620 0.236242 0.268020 S\n0.744352 0.266840 0.744359 S\n0.272384 0.763728 0.731982 S\n0.268069 0.236214 0.268090 S\n0.731994 0.763737 0.272376 S\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T14:38:54.208658Z",
"updated_at": "2022-09-04T14:38:54.208687Z",
"structure_string": "Pr6 Pd8\n1.0\n7.459435 0.003524 -3.398524\n-5.284024 5.265194 -3.398524\n0.001455 0.003524 8.197142\nPr Pd\n6 8\ndirect\n0.404648 0.027587 0.279478 Pr\n0.027587 0.279478 0.404649 Pr\n0.279478 0.404648 0.027587 Pr\n0.595350 0.972411 0.720521 Pr\n0.972411 0.720520 0.595351 Pr\n0.720521 0.595349 0.972412 Pr\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.500000 Pd\n0.223167 0.059438 0.554517 Pd\n0.059438 0.554516 0.223168 Pd\n0.554516 0.223167 0.059438 Pd\n0.776831 0.940560 0.445483 Pd\n0.940561 0.445481 0.776832 Pd\n0.445482 0.776831 0.940561 Pd\n",
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{
"id": "jvasp-116618",
"created_at": "2022-09-04T14:38:42.692324Z",
"updated_at": "2022-09-04T14:38:42.692353Z",
"structure_string": "Hg6 Se4 F4\n1.0\n6.919968 -0.000000 -2.446578\n-3.459984 5.992868 -2.446578\n-0.000000 -0.000000 7.339735\nHg Se F\n6 4 4\ndirect\n0.167928 0.917927 0.250000 Hg\n0.332074 0.582073 0.750000 Hg\n0.917927 0.250000 0.167927 Hg\n0.582074 0.750000 0.332073 Hg\n0.250000 0.167927 0.917926 Hg\n0.750000 0.332073 0.582073 Hg\n0.909654 0.909653 0.909652 Se\n0.590347 0.500000 -0.000000 Se\n0.000000 0.590347 0.500000 Se\n0.500000 0.000000 0.590346 Se\n0.452016 0.452016 0.452016 F\n0.047984 0.500000 0.000000 F\n0.000000 0.047984 0.500000 F\n0.500000 0.000000 0.047984 F\n",
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"formula_full": "Hg6 Se4 F4",
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},
{
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"created_at": "2022-09-04T14:38:42.691762Z",
"updated_at": "2022-09-04T14:38:42.691796Z",
"structure_string": "Fe2 Cu1 Rh3 S8\n1.0\n5.913781 -0.019310 3.342214\n1.941192 5.586139 3.342214\n-0.027248 -0.019310 6.792825\nFe Cu Rh S\n2 1 3 8\ndirect\n0.381317 0.381318 0.381318 Fe\n0.751161 0.751162 0.751161 Fe\n0.997355 0.997356 0.997356 Cu\n0.377793 0.377794 0.868536 Rh\n0.868535 0.377794 0.377794 Rh\n0.377793 0.868536 0.377794 Rh\n0.132876 0.132877 0.132876 S\n0.141953 0.141954 0.592496 S\n0.592496 0.141954 0.141953 S\n0.141953 0.592496 0.141953 S\n0.623507 0.623507 0.623507 S\n0.617115 0.617116 0.129025 S\n0.129025 0.617116 0.617116 S\n0.617115 0.129026 0.617116 S\n",
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],
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}
]
}