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{
"id": "jvasp-120706",
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"structure_string": "Ba6 Re2 N6 O1\n1.0\n6.832577 -0.022753 3.057743\n1.972662 6.541653 3.057743\n-0.030733 -0.022753 7.485516\nBa Re N O\n6 2 6 1\ndirect\n0.335313 0.181685 0.737042 Ba\n0.181685 0.737042 0.335313 Ba\n0.737042 0.335313 0.181684 Ba\n0.664687 0.818315 0.262957 Ba\n0.818316 0.262958 0.664687 Ba\n0.262958 0.664687 0.818315 Ba\n0.249488 0.249488 0.249488 Re\n0.750512 0.750512 0.750511 Re\n0.244824 0.030678 0.478939 N\n0.030677 0.478939 0.244824 N\n0.478939 0.244824 0.030677 N\n0.755177 0.969323 0.521060 N\n0.969323 0.521062 0.755176 N\n0.521061 0.755177 0.969322 N\n0.500000 0.500000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:37:47.521155Z",
"structure_string": "Ba6 Pr2\n1.0\n8.370566 -0.000000 0.000000\n-4.185283 7.249123 0.000000\n-0.000000 -0.000000 6.671152\nBa Pr\n6 2\ndirect\n0.171535 0.343069 0.250000 Ba\n0.656931 0.828465 0.250000 Ba\n0.171535 0.828465 0.250000 Ba\n0.828466 0.656931 0.750000 Ba\n0.343069 0.171535 0.750000 Ba\n0.828466 0.171535 0.750000 Ba\n0.333334 0.666666 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
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{
"id": "jvasp-111249",
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"updated_at": "2022-09-04T14:38:43.748222Z",
"structure_string": "Ba6 Pm2\n1.0\n8.329187 -0.000000 0.000000\n-4.164593 7.213288 0.000000\n-0.000000 -0.000000 6.650628\nBa Pm\n6 2\ndirect\n0.828415 0.171585 0.750000 Ba\n0.343171 0.171585 0.750000 Ba\n0.828415 0.656830 0.750000 Ba\n0.171586 0.828415 0.250000 Ba\n0.656830 0.828415 0.250000 Ba\n0.171586 0.343171 0.250000 Ba\n0.666667 0.333333 0.250000 Pm\n0.333334 0.666667 0.750000 Pm\n",
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{
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"updated_at": "2022-09-04T14:35:41.379980Z",
"structure_string": "Ba6 Pb10\n1.0\n7.273578 0.013468 0.000000\n-1.483169 7.120768 -0.000000\n-0.000000 0.000000 11.458990\nBa Pb\n6 10\ndirect\n0.865035 0.865035 0.750000 Ba\n0.706882 0.293118 0.500000 Ba\n0.293118 0.706882 0.500000 Ba\n0.293118 0.706882 0.000000 Ba\n0.134966 0.134966 0.250000 Ba\n0.706882 0.293118 0.000000 Ba\n0.416335 0.013059 0.750000 Pb\n0.986941 0.583666 0.250000 Pb\n0.196630 0.196630 0.553978 Pb\n0.196630 0.196630 0.946022 Pb\n0.536790 0.536790 0.250000 Pb\n0.803371 0.803371 0.446022 Pb\n0.463210 0.463211 0.750000 Pb\n0.583665 0.986942 0.250000 Pb\n0.013059 0.416335 0.750000 Pb\n0.803371 0.803371 0.053978 Pb\n",
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{
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"created_at": "2022-09-04T14:36:32.293819Z",
"updated_at": "2022-09-04T14:36:32.293844Z",
"structure_string": "Ba6 P8 O26\n1.0\n7.374414 0.019055 -1.916945\n-2.612844 7.797392 -2.763352\n-0.019515 -0.069899 10.645928\nBa P O\n6 8 26\ndirect\n0.500000 -0.000000 -0.000000 Ba\n0.153668 0.233855 0.233464 Ba\n0.846331 0.766144 0.766536 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.368749 0.780907 0.269000 Ba\n0.631250 0.219092 0.730999 Ba\n0.157424 0.179659 0.857185 P\n0.842575 0.820340 0.142815 P\n0.678185 0.210717 0.368589 P\n0.321814 0.789282 0.631411 P\n0.337848 0.454341 0.634776 P\n0.849624 0.480773 0.135346 P\n0.150375 0.519226 0.864654 P\n0.662151 0.545658 0.365223 P\n0.462703 0.482249 0.260187 O\n0.059739 0.501997 0.176859 O\n0.940260 0.498002 0.823141 O\n0.184183 0.452588 0.714303 O\n0.815816 0.547411 0.285697 O\n0.537296 0.517750 0.739813 O\n0.296362 0.159107 0.777249 O\n0.715509 0.305640 0.032001 O\n0.703636 0.840892 0.222750 O\n0.947060 0.102403 0.757897 O\n0.052939 0.897596 0.242102 O\n0.188178 0.115808 0.976210 O\n0.811821 0.884191 0.023790 O\n0.200397 0.388064 0.933213 O\n0.799602 0.611935 0.066787 O\n0.722527 0.722733 0.481231 O\n0.710534 0.151878 0.490503 O\n0.829382 0.208935 0.299400 O\n0.170617 0.791064 0.700600 O\n0.472139 0.119107 0.262421 O\n0.527860 0.880892 0.737579 O\n0.694631 0.418164 0.443267 O\n0.305368 0.581835 0.556732 O\n0.284490 0.694359 0.967999 O\n0.289465 0.848121 0.509497 O\n0.277471 0.277266 0.518769 O\n",
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"formula_full": "Ba6 P8 O26",
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{
"id": "jvasp-11176",
"created_at": "2022-09-04T14:36:53.482217Z",
"updated_at": "2022-09-04T14:36:53.482247Z",
"structure_string": "Ba6 P8\n1.0\n5.894250 -0.000000 1.987806\n2.947125 7.485325 0.993903\n0.020207 -0.000000 9.672811\nBa P\n6 8\ndirect\n0.594657 0.990183 0.337507 Ba\n0.922346 0.009817 0.662493 Ba\n0.334840 0.509817 0.837507 Ba\n0.682163 0.490183 0.162493 Ba\n0.002009 0.500000 0.500000 Ba\n0.252008 0.000000 0.000000 Ba\n0.419035 0.658531 0.493715 P\n0.571280 0.341469 0.506285 P\n0.827566 0.841468 0.993715 P\n0.662749 0.158531 0.006285 P\n0.346259 0.190932 0.654589 P\n0.191780 0.809068 0.345410 P\n0.750850 0.690931 0.845411 P\n0.287191 0.309068 0.154589 P\n",
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"volume": 426.4673993117547,
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"formula_full": "Ba6 P8",
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{
"id": "jvasp-116920",
"created_at": "2022-09-04T14:38:47.176863Z",
"updated_at": "2022-09-04T14:38:47.176890Z",
"structure_string": "Ba6 P12\n1.0\n12.226817 0.000000 0.000000\n-0.000000 5.159178 3.843983\n0.000000 0.002049 7.775897\nBa P\n6 12\ndirect\n0.838886 0.227336 0.667182 Ba\n0.338886 0.772665 0.832818 Ba\n0.161114 0.772665 0.332818 Ba\n0.661115 0.227336 0.167181 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.203888 0.323427 0.846492 P\n0.703888 0.676574 0.653508 P\n0.625975 0.819132 0.034899 P\n0.125975 0.180869 0.465100 P\n0.374025 0.180869 0.965100 P\n0.393482 0.065249 0.303915 P\n0.893482 0.934752 0.196085 P\n0.296112 0.323427 0.346492 P\n0.106518 0.065249 0.803915 P\n0.606518 0.934752 0.696085 P\n0.874025 0.819132 0.534900 P\n0.796112 0.676574 0.153508 P\n",
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{
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"updated_at": "2022-09-04T14:38:33.066331Z",
"structure_string": "Ba6 Ni5 O15\n1.0\n7.189962 -0.000645 0.259260\n0.250056 7.185612 0.259260\n-0.000668 -0.000645 7.194635\nBa Ni O\n6 5 15\ndirect\n0.334554 0.665446 0.000000 Ba\n-0.000000 0.334554 0.665447 Ba\n0.665446 0.000001 0.334554 Ba\n0.148158 0.851842 0.500000 Ba\n0.500000 0.148159 0.851843 Ba\n0.851842 0.500000 0.148158 Ba\n0.500000 0.500000 0.500000 Ni\n0.710525 0.710525 0.710525 Ni\n0.289475 0.289475 0.289475 Ni\n0.905057 0.905058 0.905058 Ni\n0.094942 0.094943 0.094943 Ni\n0.766158 0.628484 0.472486 O\n0.233842 0.527515 0.371517 O\n0.527514 0.371517 0.233842 O\n0.371517 0.233842 0.527515 O\n0.000000 0.854021 0.145979 O\n0.854021 0.145980 0.000000 O\n0.331675 0.036564 0.193376 O\n0.963436 0.668326 0.806625 O\n0.668325 0.806625 0.963437 O\n0.806625 0.963437 0.668325 O\n0.193375 0.331675 0.036564 O\n0.472486 0.766159 0.628484 O\n0.036564 0.193376 0.331676 O\n0.145979 0.000001 0.854021 O\n0.628483 0.472486 0.766159 O\n",
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"structure_string": "Ba6 Ni2 Sb4 O18\n1.0\n2.937946 -5.088672 0.000000\n2.937946 5.088672 -0.000000\n0.000000 0.000000 14.526091\nBa Ni Sb O\n6 2 4 18\ndirect\n0.333334 0.666668 0.587230 Ba\n0.666668 0.333334 0.087230 Ba\n0.666668 0.333334 0.412770 Ba\n0.333334 0.666668 0.912770 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333334 0.666668 0.349586 Sb\n0.666668 0.333334 0.849586 Sb\n0.333334 0.666668 0.150414 Sb\n0.666668 0.333334 0.650414 Sb\n0.032552 0.516276 0.250000 O\n0.967450 0.483725 0.750000 O\n0.516276 0.483725 0.750000 O\n0.483725 0.967450 0.250000 O\n0.165919 0.331838 0.418904 O\n0.834081 0.165920 0.918904 O\n0.331838 0.165919 0.918904 O\n0.668163 0.834082 0.418904 O\n0.668163 0.834082 0.081096 O\n0.834082 0.668163 0.581096 O\n0.834081 0.165920 0.581096 O\n0.834082 0.668163 0.918904 O\n0.331838 0.165919 0.581096 O\n0.483725 0.516276 0.250000 O\n0.165919 0.331838 0.081096 O\n0.165920 0.834081 0.081096 O\n0.165920 0.834081 0.418904 O\n0.516276 0.032552 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:36:12.419091Z",
"updated_at": "2022-09-04T14:36:12.419114Z",
"structure_string": "Ba6 Ni2 O8\n1.0\n6.609160 0.018335 2.859363\n1.885403 6.334555 2.859363\n0.024516 0.018335 7.201136\nBa Ni O\n6 2 8\ndirect\n0.750000 0.335577 0.164425 Ba\n0.164425 0.750001 0.335575 Ba\n0.250000 0.664426 0.835574 Ba\n0.664425 0.835576 0.249999 Ba\n0.835575 0.250002 0.664424 Ba\n0.335576 0.164425 0.750000 Ba\n0.750000 0.750001 0.749999 Ni\n0.250000 0.250000 0.249999 Ni\n0.750000 0.982988 0.517013 O\n0.482986 0.250000 0.017015 O\n0.000000 0.000000 0.000000 O\n0.499999 0.500001 0.500000 O\n0.017014 0.482985 0.250000 O\n0.517015 0.750001 0.982985 O\n0.250000 0.017015 0.482985 O\n0.982985 0.517016 0.749999 O\n",
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{
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"created_at": "2022-09-04T14:37:12.602216Z",
"updated_at": "2022-09-04T14:37:12.602238Z",
"structure_string": "Ba6 Ni2 Ir4 O18\n1.0\n2.892361 -5.009717 0.000000\n2.892361 5.009717 0.000000\n0.000000 -0.000000 14.329685\nBa Ni Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.085277 Ba\n0.666667 0.333333 0.585278 Ba\n0.666667 0.333333 0.914723 Ba\n0.333333 0.666667 0.414723 Ba\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.656429 Ir\n0.666667 0.333333 0.156429 Ir\n0.666667 0.333333 0.343571 Ir\n0.333333 0.666667 0.843571 Ir\n0.664217 0.832108 0.918226 O\n0.335783 0.167892 0.418225 O\n0.832108 0.167892 0.081775 O\n0.832108 0.664217 0.418225 O\n0.832108 0.167892 0.418225 O\n0.167892 0.335783 0.581775 O\n0.664217 0.832108 0.581775 O\n0.335783 0.167892 0.081775 O\n0.975777 0.487889 0.250000 O\n0.167892 0.832108 0.581775 O\n0.512111 0.487889 0.250000 O\n0.487889 0.975777 0.750000 O\n0.024222 0.512111 0.750000 O\n0.167892 0.832108 0.918226 O\n0.512111 0.024222 0.250000 O\n0.487889 0.512111 0.750000 O\n0.832108 0.664217 0.081775 O\n0.167892 0.335783 0.918226 O\n",
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"volume": 415.2716940155032,
"volume_molar": 8.336081983350034,
"formula_full": "Ba6 Ni2 Ir4 O18",
"formula_reduced": "Ba3NiIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.4678836006666667,
"spacegroup": 194
}
]
}