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{
"id": "jvasp-85667",
"created_at": "2022-09-04T14:38:07.815167Z",
"updated_at": "2022-09-04T14:38:07.815193Z",
"structure_string": "Ba4 H4 I4 O4\n1.0\n8.009580 0.000000 0.000000\n0.000000 4.508944 0.000000\n0.000000 0.000000 11.115846\nBa H I O\n4 4 4 4\ndirect\n0.688894 0.250000 0.417053 Ba\n0.188894 0.250000 0.082947 Ba\n0.311106 0.749999 0.582947 Ba\n0.811106 0.749999 0.917053 Ba\n0.780477 0.250000 0.100056 H\n0.280477 0.250000 0.399944 H\n0.219523 0.749999 0.899944 H\n0.719523 0.749999 0.600057 H\n0.531783 0.749999 0.179810 I\n0.031783 0.749999 0.320190 I\n0.468217 0.250000 0.820190 I\n0.968217 0.250000 0.679810 I\n0.865274 0.250000 0.036757 O\n0.365274 0.250000 0.463243 O\n0.134726 0.749999 0.963243 O\n0.634726 0.749999 0.536757 O\n",
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{
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"structure_string": "Mn2 H4 Se2 O10\n1.0\n3.154400 4.132691 -1.635269\n-3.154400 4.132691 1.635269\n0.068154 0.000000 7.882406\nMn H Se O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.417713 0.160290 0.794193 H\n0.160289 0.417714 0.705808 H\n0.582286 0.839710 0.205807 H\n0.839710 0.582286 0.294193 H\n0.838070 0.838071 0.750000 Se\n0.161929 0.161929 0.250000 Se\n0.405155 0.159928 0.157535 O\n0.159928 0.405155 0.342465 O\n0.594844 0.840073 0.842465 O\n0.840072 0.594845 0.657536 O\n0.132801 0.768568 0.922049 O\n0.867198 0.231432 0.077952 O\n0.768567 0.132802 0.577952 O\n0.359639 0.359640 0.750000 O\n0.231432 0.867199 0.422049 O\n0.640360 0.640360 0.250000 O\n",
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"volume": 206.43379717704684,
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"formula_full": "Mn2 H4 Se2 O10",
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"spacegroup": 15
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{
"id": "jvasp-85669",
"created_at": "2022-09-04T14:36:00.608219Z",
"updated_at": "2022-09-04T14:36:00.608254Z",
"structure_string": "H12 N4\n1.0\n3.437565 0.000000 0.000000\n0.000000 5.912974 0.000000\n0.000000 0.000000 5.733466\nH N\n12 4\ndirect\n0.624866 0.707132 0.269881 H\n0.875131 0.292867 0.769882 H\n0.124867 0.792867 0.730119 H\n0.375132 0.207132 0.230119 H\n0.018620 0.844501 0.185602 H\n0.481379 0.155498 0.685602 H\n0.518619 0.655498 0.814399 H\n0.981379 0.344502 0.314398 H\n0.771196 0.935490 0.412238 H\n0.728801 0.064509 0.912239 H\n0.271197 0.564509 0.587762 H\n0.228802 0.435491 0.087762 H\n0.741177 0.866135 0.248173 N\n0.758821 0.133864 0.748173 N\n0.241177 0.633864 0.751828 N\n0.258822 0.366136 0.251827 N\n",
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"formula_full": "H12 N4",
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"spacegroup": 19
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{
"id": "jvasp-8567",
"created_at": "2022-09-04T14:37:06.301506Z",
"updated_at": "2022-09-04T14:37:06.301527Z",
"structure_string": "Li2 Fe1 Br4\n1.0\n3.777528 0.000000 0.000000\n0.000000 6.269085 -2.215650\n0.000000 -0.000361 6.649100\nLi Fe Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.239460 0.239460 Br\n0.500000 0.760541 0.760540 Br\n0.000000 0.242658 0.757342 Br\n0.000000 0.757343 0.242658 Br\n",
"nsites": 7,
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"elements": [
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"formula_full": "Li2 Fe1 Br4",
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"spacegroup": 65
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{
"id": "jvasp-85671",
"created_at": "2022-09-04T14:36:10.021168Z",
"updated_at": "2022-09-04T14:36:10.021195Z",
"structure_string": "Co2 H4 S2 O10\n1.0\n3.033659 3.837181 -1.628256\n-3.033659 3.837181 1.628256\n0.036055 0.000000 7.524113\nCo H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.421289 0.152835 0.796807 H\n0.152834 0.421290 0.703192 H\n0.578710 0.847165 0.203192 H\n0.847165 0.578711 0.296807 H\n0.842097 0.842098 0.749999 S\n0.157902 0.157902 0.250000 S\n0.376985 0.166236 0.157300 O\n0.166236 0.376985 0.342700 O\n0.623014 0.833765 0.842699 O\n0.833763 0.623015 0.657299 O\n0.122114 0.780450 0.906056 O\n0.877885 0.219551 0.093943 O\n0.780449 0.122115 0.593943 O\n0.362031 0.362032 0.749999 O\n0.219550 0.877885 0.406057 O\n0.637968 0.637969 0.250000 O\n",
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"volume": 175.6224014689437,
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"formula_full": "Co2 H4 S2 O10",
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{
"id": "jvasp-85672",
"created_at": "2022-09-04T14:36:19.385399Z",
"updated_at": "2022-09-04T14:36:19.385419Z",
"structure_string": "V1 H6 O3 F3\n1.0\n5.199402 3.335241 2.778697\n-4.780395 3.437892 0.851375\n0.823197 -6.547120 1.492183\nV H O F\n1 6 3 3\ndirect\n0.680632 0.821341 0.934852 V\n0.846663 0.112144 0.637532 H\n0.183794 0.959675 0.897091 H\n0.180573 0.777184 0.350697 H\n0.263067 0.715053 0.352476 H\n0.947056 0.294571 0.721037 H\n0.090027 0.807834 0.716045 H\n0.581266 0.644287 0.558600 O\n0.583138 0.407077 0.562380 O\n0.435031 0.707154 0.982879 O\n0.517578 0.503876 -0.009330 F\n0.004234 0.059194 0.239137 F\n0.701145 0.204820 0.070813 F\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.08080241064201094,
"volume": 160.8862891182236,
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"formula_full": "V1 H6 O3 F3",
"formula_reduced": "VH6(OF)3",
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{
"id": "jvasp-85675",
"created_at": "2022-09-04T14:35:45.521889Z",
"updated_at": "2022-09-04T14:35:45.521920Z",
"structure_string": "Na3 Mg1 P2 H1 O8\n1.0\n4.640182 0.000239 -2.395549\n-0.159184 6.833922 -0.186110\n0.022154 -0.001581 5.174204\nNa Mg P H O\n3 1 2 1 8\ndirect\n0.295007 0.785545 0.661641 Na\n0.704992 0.214455 0.338358 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mg\n0.355243 0.242700 0.660455 P\n0.644757 0.757300 0.339543 P\n0.500000 0.500000 -0.000000 H\n0.217454 0.097851 0.784073 O\n0.782546 0.902149 0.215926 O\n0.683143 0.211565 0.787427 O\n0.316856 0.788435 0.212571 O\n0.313081 0.456541 0.758365 O\n0.686919 0.543459 0.241634 O\n0.791309 0.772090 0.674316 O\n0.208691 0.227910 0.325683 O\n",
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{
"id": "jvasp-85676",
"created_at": "2022-09-04T14:35:49.599601Z",
"updated_at": "2022-09-04T14:35:49.599619Z",
"structure_string": "Rb6 Mn2 H10\n1.0\n-3.926057 3.926057 5.991838\n3.926057 -3.926057 5.991838\n3.926057 3.926057 -5.991838\nRb Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.181146 0.681146 0.862291 Rb\n0.818855 0.318854 0.137710 Rb\n0.681146 0.818855 0.500000 Rb\n0.318855 0.181146 0.500000 Rb\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.286898 0.534630 0.500000 H\n0.034630 0.786898 0.500000 H\n0.786898 0.286898 0.752269 H\n0.534630 0.034630 0.247732 H\n0.465370 0.965371 0.752269 H\n0.965371 0.213102 0.500000 H\n0.213102 0.713102 0.247732 H\n0.500000 0.500000 0.000000 H\n0.713102 0.465370 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"formula_full": "Rb6 Mn2 H10",
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{
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"created_at": "2022-09-04T14:35:55.556054Z",
"updated_at": "2022-09-04T14:35:55.556082Z",
"structure_string": "Li2 H4 I2 O2\n1.0\n6.301453 0.000448 0.000000\n-0.000188 5.561005 0.000000\n0.000000 0.000000 4.346521\nLi H I O\n2 4 2 2\ndirect\n0.253160 0.746941 0.500000 Li\n0.753168 0.746503 0.500000 Li\n0.003440 0.400757 0.320892 H\n0.003440 0.400757 0.679108 H\n0.503319 0.092622 0.320884 H\n0.503319 0.092622 0.679116 H\n0.003237 0.005899 0.000000 I\n0.503268 0.487513 0.000000 I\n0.003370 0.511687 0.500000 O\n0.503274 0.981703 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:11.375384Z",
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"structure_string": "Tb6 Fe1 Bi2\n1.0\n4.175514 -7.232203 -0.000000\n4.175514 7.232203 -0.000000\n0.000000 0.000000 4.120068\nTb Fe Bi\n6 1 2\ndirect\n0.229934 -0.000000 0.000000 Tb\n0.393494 0.393494 0.500000 Tb\n-0.000000 0.606505 0.500000 Tb\n-0.000000 0.229934 0.000000 Tb\n0.770066 0.770066 0.000000 Tb\n0.606505 -0.000000 0.500000 Tb\n0.000000 0.000000 0.500000 Fe\n0.666666 0.333333 0.000000 Bi\n0.333333 0.666666 0.000000 Bi\n",
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{
"id": "jvasp-85680",
"created_at": "2022-09-04T14:36:02.366698Z",
"updated_at": "2022-09-04T14:36:02.366730Z",
"structure_string": "Rb6 Mg2 H10\n1.0\n-3.921288 3.921288 6.136156\n3.921288 -3.921288 6.136156\n3.921288 3.921288 -6.136156\nRb Mg H\n6 2 10\ndirect\n0.179158 0.679158 0.858316 Rb\n0.820843 0.320843 0.141685 Rb\n0.679158 0.820843 0.500000 Rb\n0.320843 0.179158 0.500000 Rb\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.290198 0.525900 0.500000 H\n0.025900 0.790199 0.500000 H\n0.790199 0.290198 0.764299 H\n0.525900 0.025900 0.235702 H\n0.474100 0.974101 0.764299 H\n0.974101 0.209802 0.500000 H\n0.209802 0.709802 0.235702 H\n0.500000 0.500000 0.000000 H\n0.709802 0.474100 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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{
"id": "jvasp-85681",
"created_at": "2022-09-04T14:36:05.457303Z",
"updated_at": "2022-09-04T14:36:05.457322Z",
"structure_string": "Ba2 Mg2 H8\n1.0\n2.094609 6.849314 0.000000\n-2.094609 6.849314 0.000000\n0.000000 0.000000 5.685725\nBa Mg H\n2 2 8\ndirect\n0.363215 0.363215 0.250000 Ba\n0.636784 0.636784 0.750001 Ba\n0.096445 0.096445 0.250000 Mg\n0.903555 0.903555 0.750001 Mg\n0.189681 0.189681 0.492081 H\n0.810319 0.810319 0.507920 H\n0.189681 0.189681 0.007920 H\n0.810319 0.810319 0.992081 H\n0.583695 0.583695 0.250000 H\n0.416304 0.416304 0.750001 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"formula_anonymous": "ABC4",
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"spacegroup": 63
}
]
}