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{
"id": "jvasp-111683",
"created_at": "2022-09-04T14:38:40.496964Z",
"updated_at": "2022-09-04T14:38:40.496996Z",
"structure_string": "K4 Se4 O14\n1.0\n7.449099 0.020215 0.400359\n3.631452 6.504001 0.400359\n0.039573 0.023301 7.505451\nK Se O\n4 4 14\ndirect\n0.791472 0.496461 0.632762 K\n0.503539 0.208527 0.867238 K\n0.208528 0.503538 0.367238 K\n0.496461 0.791472 0.132762 K\n0.285912 0.929200 0.625510 Se\n0.070799 0.714088 0.874491 Se\n0.714088 0.070799 0.374491 Se\n0.929201 0.285911 0.125510 Se\n0.166780 0.183525 0.045906 O\n0.816475 0.833219 0.454094 O\n0.833220 0.816474 0.954094 O\n0.183525 0.166780 0.545906 O\n0.866180 0.466437 0.270803 O\n0.533562 0.133820 0.229197 O\n0.639110 0.250360 0.523251 O\n0.466438 0.866179 0.770803 O\n0.749640 0.360889 0.976749 O\n0.060058 0.939942 0.750000 O\n0.250360 0.639110 0.023251 O\n0.360890 0.749639 0.476749 O\n0.133820 0.533562 0.729197 O\n0.939942 0.060057 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:36:32.918891Z",
"structure_string": "Rb2 Tl1 Hg1 Br6\n1.0\n6.933829 0.000000 4.003248\n2.311276 6.537277 4.003248\n0.000000 0.000000 8.006497\nRb Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746004 0.253997 0.253997 Br\n0.253997 0.253997 0.746004 Br\n0.253997 0.746004 0.746004 Br\n0.253997 0.746004 0.253997 Br\n0.746004 0.253997 0.746004 Br\n0.746004 0.746004 0.253997 Br\n",
"nsites": 10,
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"formula_full": "Rb2 Tl1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-28457",
"created_at": "2022-09-04T14:36:53.668078Z",
"updated_at": "2022-09-04T14:36:53.668097Z",
"structure_string": "Te6 Mo3\n1.0\n3.569956 0.000000 -0.000000\n-1.784977 3.091672 0.000000\n0.000000 -0.000000 32.879654\nTe Mo\n6 3\ndirect\n0.333333 0.666667 0.293408 Te\n0.666667 0.333333 0.061279 Te\n0.666667 0.333333 0.525788 Te\n0.666667 0.333333 0.171365 Te\n0.666667 0.333333 0.635873 Te\n0.333333 0.666667 0.403744 Te\n0.333333 0.666667 0.116193 Mo\n0.333333 0.666667 0.580960 Mo\n0.666667 0.333333 0.348576 Mo\n",
"nsites": 9,
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"volume": 362.89711440346395,
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{
"id": "jvasp-108842",
"created_at": "2022-09-04T14:38:27.703641Z",
"updated_at": "2022-09-04T14:38:27.703661Z",
"structure_string": "K3 Sc1 Br6\n1.0\n6.933637 -0.000000 4.003137\n2.311212 6.537096 4.003137\n-0.000000 -0.000000 8.006274\nK Sc Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.767398 0.232602 0.232602 Br\n0.232602 0.232602 0.767398 Br\n0.232601 0.767399 0.767398 Br\n0.232601 0.767399 0.232602 Br\n0.767398 0.232602 0.767398 Br\n0.767398 0.767399 0.232602 Br\n",
"nsites": 10,
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"volume": 362.8911799724962,
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{
"id": "jvasp-57298",
"created_at": "2022-09-04T14:38:12.566793Z",
"updated_at": "2022-09-04T14:38:12.566811Z",
"structure_string": "K4 Fe2 C8 O8\n1.0\n5.453307 0.000000 1.305504\n2.726654 5.677403 0.652752\n0.072382 0.000000 11.737301\nK Fe C O\n4 2 8 8\ndirect\n0.447070 0.749998 0.105901 K\n0.802931 0.749998 0.394098 K\n0.197068 0.250002 0.605901 K\n0.552930 0.250002 0.894098 K\n0.125005 0.749989 0.750000 Fe\n0.874995 0.250010 0.250000 Fe\n0.795385 0.100033 0.159237 C\n0.104582 0.100033 0.340763 C\n0.445370 0.600012 0.659257 C\n0.045383 0.399987 0.159257 C\n0.204615 0.899966 0.840763 C\n0.895418 0.899966 0.659237 C\n0.554629 0.399987 0.340743 C\n0.954617 0.600012 0.840743 C\n0.667106 0.509545 0.597240 O\n0.264334 0.009557 0.402769 O\n0.176650 0.490455 0.097241 O\n0.735666 0.990442 0.597230 O\n0.273890 0.990442 0.902769 O\n0.823349 0.509545 0.902759 O\n0.726110 0.009557 0.097230 O\n0.332894 0.490455 0.402759 O\n",
"nsites": 22,
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"density_atomic": 0.06062983688808569,
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{
"id": "jvasp-26394",
"created_at": "2022-09-04T14:37:26.980348Z",
"updated_at": "2022-09-04T14:37:26.980375Z",
"structure_string": "Ba4 I4 O2\n1.0\n6.873704 -0.000007 0.000135\n-0.000086 7.540426 0.000000\n-3.436538 -3.769851 7.000398\nBa I O\n4 4 2\ndirect\n0.594762 0.418484 0.189562 Ba\n0.405237 0.581516 0.810437 Ba\n0.905237 0.228931 0.810437 Ba\n0.094762 0.771069 0.189563 Ba\n0.649528 0.992377 0.299095 I\n0.149529 0.306714 0.299099 I\n0.850469 0.693286 0.700901 I\n0.350470 0.007623 0.700905 I\n0.750000 0.500001 0.000001 O\n0.249998 0.499999 -0.000002 O\n",
"nsites": 10,
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"volume": 362.83872139577767,
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"formula_full": "Ba4 I4 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 72
},
{
"id": "jvasp-47250",
"created_at": "2022-09-04T14:38:09.411293Z",
"updated_at": "2022-09-04T14:38:09.411311Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n7.132307 0.000000 0.000000\n-0.000000 7.132307 -0.000000\n0.000000 0.000000 7.132307\nLi Fe P O\n4 4 4 16\ndirect\n0.194242 0.694243 0.805758 Li\n0.305758 0.305758 0.305758 Li\n0.694243 0.805758 0.194242 Li\n0.805758 0.194242 0.694243 Li\n0.249676 0.750324 0.250324 Fe\n0.250324 0.249676 0.750324 Fe\n0.749677 0.749677 0.749677 Fe\n0.750324 0.250324 0.249676 Fe\n0.536387 0.463613 0.963613 P\n0.463613 0.963613 0.536387 P\n0.963613 0.536387 0.463613 P\n0.036387 0.036387 0.036387 P\n0.828395 0.032160 0.109035 O\n0.890965 0.328395 0.467840 O\n0.609035 0.671606 0.967840 O\n0.671606 0.967840 0.609035 O\n0.657940 0.342061 0.842061 O\n0.467840 0.890965 0.328395 O\n0.532160 0.390965 0.171606 O\n0.157940 0.157940 0.157940 O\n0.328395 0.467840 0.890965 O\n0.390965 0.171606 0.532160 O\n0.109035 0.828395 0.032160 O\n0.171606 0.532160 0.390965 O\n0.842061 0.657940 0.342061 O\n0.967840 0.609035 0.671606 O\n0.342061 0.842061 0.657940 O\n0.032160 0.109035 0.828395 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 198
},
{
"id": "jvasp-13304",
"created_at": "2022-09-04T14:36:47.311024Z",
"updated_at": "2022-09-04T14:36:47.311046Z",
"structure_string": "Pr4 Cd2 Se8\n1.0\n7.784414 0.195757 0.000000\n-2.410244 7.404468 0.000000\n-2.687085 -3.800113 6.242927\nPr Cd Se\n4 2 8\ndirect\n0.118203 0.750001 0.868203 Pr\n0.250000 0.618203 0.368203 Pr\n0.381797 0.250001 0.631798 Pr\n0.750000 0.881798 0.131798 Pr\n0.625000 0.375001 0.250000 Cd\n0.875000 0.125001 0.750000 Cd\n0.004721 0.878715 0.513595 Se\n0.495279 0.008875 0.873994 Se\n0.121286 0.134880 0.126007 Se\n0.378714 0.504721 0.013594 Se\n0.634880 0.621287 0.626007 Se\n0.508874 0.995280 0.373994 Se\n0.865119 0.491127 0.986406 Se\n0.991126 0.365121 0.486406 Se\n",
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{
"id": "jvasp-120726",
"created_at": "2022-09-04T14:38:53.117043Z",
"updated_at": "2022-09-04T14:38:53.117072Z",
"structure_string": "Pr2 In4 Cu18\n1.0\n8.502148 -0.000000 0.000000\n0.000000 8.502148 0.000000\n0.000000 0.000000 5.018386\nPr In Cu\n2 4 18\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 -0.000000 Pr\n0.123897 0.623897 -0.000000 In\n0.876103 0.376103 -0.000000 In\n0.623897 0.876103 -0.000000 In\n0.376103 0.123897 -0.000000 In\n0.675975 0.175975 0.752660 Cu\n0.175975 0.324026 0.752660 Cu\n0.175975 0.324026 0.247341 Cu\n0.324026 0.824026 0.247341 Cu\n0.324026 0.824026 0.752660 Cu\n0.675975 0.175975 0.247341 Cu\n0.435433 0.294563 0.500000 Cu\n0.564567 0.705437 0.500000 Cu\n0.705437 0.435433 0.500000 Cu\n0.935433 0.205437 0.500000 Cu\n0.824026 0.675975 0.752660 Cu\n0.064567 0.794563 0.500000 Cu\n0.794563 0.935433 0.500000 Cu\n0.205437 0.064567 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.294563 0.564567 0.500000 Cu\n0.824026 0.675975 0.247341 Cu\n",
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{
"id": "jvasp-108849",
"created_at": "2022-09-04T14:38:09.486316Z",
"updated_at": "2022-09-04T14:38:09.486329Z",
"structure_string": "K2 Tl1 Hg1 Br6\n1.0\n6.932639 -0.000000 4.002561\n2.310880 6.536154 4.002561\n-0.000000 -0.000000 8.005122\nK Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746317 0.253683 0.253683 Br\n0.253683 0.253683 0.746317 Br\n0.253683 0.746316 0.746317 Br\n0.253683 0.746316 0.253683 Br\n0.746317 0.253683 0.746317 Br\n0.746317 0.746316 0.253683 Br\n",
"nsites": 10,
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},
{
"id": "jvasp-99381",
"created_at": "2022-09-04T14:36:14.431412Z",
"updated_at": "2022-09-04T14:36:14.431451Z",
"structure_string": "Rb2 Nd1 Ag1 Br6\n1.0\n6.932557 -0.000000 4.002514\n2.310852 6.536077 4.002514\n-0.000000 -0.000000 8.005027\nRb Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.752279 0.247722 0.247721 Br\n0.247721 0.247722 0.752279 Br\n0.247721 0.752279 0.752278 Br\n0.247721 0.752279 0.247721 Br\n0.752279 0.247722 0.752278 Br\n0.752279 0.752279 0.247721 Br\n",
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{
"id": "jvasp-116576",
"created_at": "2022-09-04T14:38:52.687600Z",
"updated_at": "2022-09-04T14:38:52.687633Z",
"structure_string": "K2 Zn4 P4 O16\n1.0\n4.987811 -0.213422 -1.033397\n-2.954170 8.080975 -0.185662\n-0.102669 1.034670 9.058944\nK Zn P O\n2 4 4 16\ndirect\n0.530902 0.821707 0.687977 K\n0.469097 0.178293 0.312023 K\n0.714435 0.863143 0.141072 Zn\n0.285564 0.136857 0.858928 Zn\n0.235911 0.527636 0.283689 Zn\n0.764088 0.472364 0.716310 Zn\n0.099191 0.755353 0.970503 P\n0.900809 0.244647 0.029497 P\n0.102513 0.306512 0.582788 P\n0.897486 0.693488 0.417212 P\n0.187285 0.230313 0.015549 O\n0.075181 0.129949 0.650947 O\n0.924818 0.870051 0.349053 O\n0.350979 0.441060 0.685241 O\n0.649020 0.558939 0.314758 O\n0.812714 0.769687 0.984450 O\n0.850423 0.687859 0.579817 O\n0.813375 0.330968 0.574663 O\n0.049889 0.597457 0.883701 O\n0.950111 0.402543 0.116298 O\n0.186624 0.669031 0.425337 O\n0.734033 0.094912 0.121258 O\n0.708316 0.249112 0.871944 O\n0.291683 0.750888 0.128055 O\n0.149576 0.312141 0.420182 O\n0.265966 0.905087 0.878741 O\n",
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}
]
}