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{
"id": "jvasp-91269",
"created_at": "2022-09-04T14:36:15.075311Z",
"updated_at": "2022-09-04T14:36:15.075341Z",
"structure_string": "Er4 Mn4 O12\n1.0\n5.229926 0.000000 0.000000\n-0.000000 5.644356 0.000000\n0.000000 0.000000 7.520106\nEr Mn O\n4 4 12\ndirect\n0.979401 0.077183 0.250000 Er\n0.520600 0.577183 0.250000 Er\n0.020599 0.922818 0.750000 Er\n0.479401 0.422818 0.750000 Er\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.884646 0.539036 0.750000 O\n0.384645 0.960965 0.250000 O\n0.693945 0.311329 0.442452 O\n0.693945 0.311329 0.057549 O\n0.193945 0.188672 0.942452 O\n0.806056 0.811329 0.442452 O\n0.306055 0.688672 0.557549 O\n0.306055 0.688672 0.942452 O\n0.806056 0.811329 0.057549 O\n0.193945 0.188672 0.557549 O\n0.115355 0.460965 0.250000 O\n0.615355 0.039036 0.750000 O\n",
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{
"id": "jvasp-44621",
"created_at": "2022-09-04T14:36:10.081145Z",
"updated_at": "2022-09-04T14:36:10.081162Z",
"structure_string": "Li5 Mn3 Nb2 O10\n1.0\n5.311830 0.069730 0.035580\n1.032521 5.121436 0.000193\n2.608117 2.102202 7.251939\nLi Mn Nb O\n5 3 2 10\ndirect\n0.528490 0.780376 0.399617 Li\n0.506277 0.602252 0.786374 Li\n0.000000 0.500000 0.500000 Li\n0.493724 0.397748 0.213626 Li\n0.471511 0.219624 0.600382 Li\n0.500000 -0.000000 -0.000000 Mn\n0.989403 0.306937 0.899043 Mn\n0.010598 0.693063 0.100957 Mn\n0.993071 0.092952 0.323151 Nb\n0.006930 0.907048 0.676849 Nb\n0.248852 0.336166 0.058269 O\n0.233062 0.952985 0.846363 O\n0.751148 0.663835 0.941731 O\n0.747433 0.837740 0.548848 O\n0.257885 0.775445 0.243052 O\n0.230010 0.561284 0.654859 O\n0.769991 0.438717 0.345140 O\n0.742116 0.224555 0.756948 O\n0.252567 0.162260 0.451152 O\n0.766939 0.047015 0.153636 O\n",
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"formula_full": "Li5 Mn3 Nb2 O10",
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{
"id": "jvasp-29496",
"created_at": "2022-09-04T14:38:04.333633Z",
"updated_at": "2022-09-04T14:38:04.333654Z",
"structure_string": "Ag2 Pb8 Cl2 O8\n1.0\n6.345376 0.000000 -0.000000\n-0.000000 8.285338 0.000002\n0.000000 -0.000002 8.285338\nAg Pb Cl O\n2 8 2 8\ndirect\n0.914311 0.750000 0.750000 Ag\n0.085690 0.250000 0.250000 Ag\n0.234295 0.602955 0.062221 Pb\n0.765706 0.937779 0.102955 Pb\n0.765706 0.562221 0.397045 Pb\n0.765706 0.397045 0.937779 Pb\n0.234295 0.062221 0.897045 Pb\n0.234295 0.437779 0.602955 Pb\n0.234295 0.897045 0.437779 Pb\n0.765706 0.102955 0.562221 Pb\n0.488862 0.250000 0.250000 Cl\n0.511139 0.750000 0.750000 Cl\n0.919714 0.993507 0.340774 O\n0.080286 0.840774 0.006493 O\n0.080286 0.006493 0.659226 O\n0.080286 0.659226 0.493507 O\n0.080286 0.493507 0.840774 O\n0.919714 0.506493 0.159226 O\n0.919714 0.340774 0.506493 O\n0.919714 0.159226 0.993507 O\n",
"nsites": 20,
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"density_atomic": 0.04591474468884653,
"volume": 435.5899207440946,
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{
"id": "jvasp-19366",
"created_at": "2022-09-04T14:38:11.968294Z",
"updated_at": "2022-09-04T14:38:11.968324Z",
"structure_string": "Ca4 Bi2 Sb2 O12\n1.0\n0.000000 5.751204 0.007590\n8.187316 0.000000 0.000000\n0.000000 -0.052250 -5.962891\nCa Bi Sb O\n4 2 2 12\ndirect\n0.492037 0.250000 0.556681 Ca\n0.507962 0.750000 0.443319 Ca\n0.007363 0.250000 0.053788 Ca\n0.992636 0.750000 0.946212 Ca\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.289788 0.438697 0.335084 O\n0.641785 0.250000 0.922314 O\n0.710211 0.938697 0.664916 O\n0.117196 0.750000 0.557028 O\n0.158436 0.059206 0.788502 O\n0.841564 0.940794 0.211498 O\n0.158436 0.440794 0.788502 O\n0.289788 0.061303 0.335084 O\n0.882803 0.250000 0.442972 O\n0.710211 0.561303 0.664916 O\n0.841564 0.559206 0.211498 O\n0.358214 0.750000 0.077686 O\n",
"nsites": 20,
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"density_atomic": 0.07123244013395486,
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"spacegroup": 11
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{
"id": "jvasp-55711",
"created_at": "2022-09-04T14:38:11.487150Z",
"updated_at": "2022-09-04T14:38:11.487171Z",
"structure_string": "K6 Al2 H12\n1.0\n0.000000 6.014527 0.007093\n5.966172 0.000000 0.000000\n0.000000 -5.920619 -8.478631\nK Al H\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.756791 0.977766 0.252377 K\n0.243209 0.477767 0.247623 K\n0.243209 0.022233 0.747623 K\n0.756791 0.522233 0.752377 K\n-0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.267433 0.488150 0.704630 H\n0.732568 0.988150 0.795370 H\n0.198234 0.679219 0.466476 H\n0.801766 0.179219 0.033524 H\n0.801766 0.320780 0.533524 H\n0.139085 0.237653 0.966075 H\n0.860915 0.762347 0.033925 H\n0.139085 0.262347 0.466075 H\n0.267433 0.011849 0.204630 H\n0.860915 0.737653 0.533925 H\n0.198234 0.820780 0.966476 H\n0.732568 0.511849 0.295370 H\n",
"nsites": 20,
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"spacegroup": 14
},
{
"id": "jvasp-44917",
"created_at": "2022-09-04T14:38:07.928839Z",
"updated_at": "2022-09-04T14:38:07.928856Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
"nsites": 20,
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{
"id": "jvasp-27535",
"created_at": "2022-09-04T14:38:05.260915Z",
"updated_at": "2022-09-04T14:38:05.260934Z",
"structure_string": "Cd4 S4 O12\n1.0\n0.000000 4.478879 0.096286\n8.761206 0.000000 0.000000\n0.000000 -0.287057 -7.234933\nCd S O\n4 4 12\ndirect\n0.766704 0.707038 0.516109 Cd\n0.233295 0.207038 0.983890 Cd\n0.233295 0.292963 0.483890 Cd\n0.766704 0.792963 0.016109 Cd\n0.261123 0.575227 0.790220 S\n0.738877 0.075227 0.709779 S\n0.738877 0.424774 0.209779 S\n0.261123 0.924774 0.290221 S\n0.711389 0.367484 0.412032 O\n0.288610 0.867484 0.087967 O\n0.926510 0.896063 0.315391 O\n0.073490 0.396063 0.184608 O\n0.073489 0.103937 0.684608 O\n0.292534 0.400422 0.769831 O\n0.707465 0.599579 0.230168 O\n0.292534 0.099579 0.269831 O\n0.711389 0.132516 0.912032 O\n0.707465 0.900422 0.730168 O\n0.926510 0.603938 0.815391 O\n0.288610 0.632517 0.587967 O\n",
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],
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"formula_full": "Cd4 S4 O12",
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{
"id": "jvasp-44129",
"created_at": "2022-09-04T14:38:18.350828Z",
"updated_at": "2022-09-04T14:38:18.350840Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.875181 4.433899 0.125863\n-4.875181 4.433899 -0.125863\n-0.453923 0.000000 5.657498\nLi Mn F\n4 4 12\ndirect\n0.334026 0.665974 0.910056 Li\n0.330188 0.330188 0.500000 Li\n0.669813 0.669812 0.500000 Li\n0.665975 0.334026 0.089944 Li\n0.233191 0.766810 0.337147 Mn\n0.187870 0.187870 0.000000 Mn\n0.812131 0.812131 0.000000 Mn\n0.766810 0.233190 0.662854 Mn\n0.921791 0.718146 0.338240 F\n0.281855 0.078209 0.338240 F\n0.474364 0.228045 0.848795 F\n0.771955 0.525637 0.848795 F\n0.228045 0.474363 0.151206 F\n0.379008 0.620992 0.606172 F\n0.078210 0.281854 0.661761 F\n0.718146 0.921791 0.661761 F\n0.620993 0.379008 0.393828 F\n0.140438 0.859562 0.946681 F\n0.525637 0.771955 0.151206 F\n0.859563 0.140438 0.053320 F\n",
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"volume": 245.09227026995708,
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"formula_full": "Li4 Mn4 F12",
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{
"id": "jvasp-45285",
"created_at": "2022-09-04T14:38:11.083120Z",
"updated_at": "2022-09-04T14:38:11.083147Z",
"structure_string": "Ba3 Ti3 B2 O12\n1.0\n4.427434 -7.668541 -0.000000\n4.427434 7.668541 -0.000000\n0.000000 0.000000 3.846216\nBa Ti B O\n3 3 2 12\ndirect\n0.595967 0.595967 0.500001 Ba\n-0.000000 0.404032 0.500001 Ba\n0.404032 -0.000000 0.500001 Ba\n0.235065 0.235065 0.000000 Ti\n-0.000000 0.764934 0.000000 Ti\n0.764934 -0.000000 0.000000 Ti\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.185379 -0.000000 0.000000 O\n0.263971 0.263971 0.500001 O\n-0.000000 0.736029 0.500001 O\n0.736029 -0.000000 0.500001 O\n0.185213 0.680008 0.000000 O\n0.814786 0.494794 0.000000 O\n0.505205 0.319991 0.000000 O\n0.680008 0.185213 0.000000 O\n-0.000000 0.185379 0.000000 O\n0.494794 0.814786 0.000000 O\n0.319991 0.505205 0.000000 O\n0.814621 0.814621 0.000000 O\n",
"nsites": 20,
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"formula_full": "Ba3 Ti3 B2 O12",
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},
{
"id": "jvasp-54973",
"created_at": "2022-09-04T14:38:10.600161Z",
"updated_at": "2022-09-04T14:38:10.600184Z",
"structure_string": "Na2 B2 C8 N8\n1.0\n7.213470 0.000000 4.164699\n2.404490 6.800925 4.164699\n-0.000000 -0.000000 8.329398\nNa B C N\n2 2 8 8\ndirect\n0.625000 0.625000 0.625000 Na\n0.375000 0.375000 0.375000 Na\n0.875000 0.874999 0.875001 B\n0.125000 0.125000 0.125000 B\n0.108188 0.797270 0.797271 C\n0.797271 0.797270 0.797271 C\n0.797271 0.108187 0.797271 C\n0.202729 0.202729 0.202729 C\n0.202729 0.891812 0.202729 C\n0.202729 0.202729 0.891813 C\n0.797271 0.797270 0.108188 C\n0.891813 0.202729 0.202729 C\n0.740444 0.278667 0.740444 N\n0.259556 0.721332 0.259557 N\n0.259556 0.259556 0.259556 N\n0.278668 0.740443 0.740444 N\n0.740444 0.740443 0.740444 N\n0.721332 0.259556 0.259556 N\n0.740444 0.740443 0.278668 N\n0.259556 0.259556 0.721333 N\n",
"nsites": 20,
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{
"id": "jvasp-31341",
"created_at": "2022-09-04T14:38:11.455636Z",
"updated_at": "2022-09-04T14:38:11.455664Z",
"structure_string": "Sc7 C1 Br12\n1.0\n8.060415 -0.001727 -2.555278\n-3.490198 7.265591 -2.555278\n-0.001086 -0.001727 8.455751\nSc C Br\n7 1 12\ndirect\n0.103941 0.299079 0.037673 Sc\n0.299079 0.037673 0.103941 Sc\n0.908790 0.708502 0.976398 Sc\n0.708501 0.976398 0.908791 Sc\n0.976397 0.908791 0.708502 Sc\n0.482957 0.482957 0.482957 Sc\n0.037673 0.103941 0.299079 Sc\n0.000561 0.000561 0.000561 C\n0.389151 0.148131 0.469301 Br\n0.148131 0.469301 0.389152 Br\n0.078431 0.231952 0.691840 Br\n0.776190 0.314173 0.924475 Br\n0.314173 0.924475 0.776190 Br\n0.541041 0.616745 0.844856 Br\n0.616744 0.844857 0.541041 Br\n0.844856 0.541041 0.616744 Br\n0.231951 0.691841 0.078431 Br\n0.691840 0.078431 0.231951 Br\n0.924475 0.776190 0.314173 Br\n0.469301 0.389152 0.148131 Br\n",
"nsites": 20,
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"formula_full": "Sc7 C1 Br12",
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{
"id": "jvasp-45255",
"created_at": "2022-09-04T14:38:06.255099Z",
"updated_at": "2022-09-04T14:38:06.255124Z",
"structure_string": "Na4 Sn2 Te2 O12\n1.0\n0.000000 5.459253 0.001028\n5.544474 0.000000 0.000000\n0.000000 -5.459594 -7.785571\nNa Sn Te O\n4 2 2 12\ndirect\n0.240649 0.956288 0.250408 Na\n0.759351 0.456289 0.249592 Na\n0.240649 0.543711 0.750408 Na\n0.759351 0.043711 0.749592 Na\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.663225 0.029550 0.258786 O\n0.336775 0.529549 0.241213 O\n0.138952 0.789359 0.949387 O\n0.861049 0.289359 0.550613 O\n0.861048 0.210641 0.050613 O\n0.756751 0.694344 0.048126 O\n0.243249 0.305655 0.951873 O\n0.756751 0.805655 0.548126 O\n0.663225 0.470450 0.758786 O\n0.243249 0.194344 0.451874 O\n0.138951 0.710640 0.449387 O\n0.336775 0.970450 0.741213 O\n",
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"spacegroup": 14
}
]
}