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{
"id": "jvasp-90402",
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"structure_string": "Sr2 Ti2 Bi2 O1 F2\n1.0\n4.122653 -0.000000 0.000000\n-0.000000 4.122653 0.000000\n-2.061327 -2.061327 10.847176\nSr Ti Bi O F\n2 2 2 1 2\ndirect\n0.314797 0.314797 0.629596 Sr\n0.685202 0.685202 0.370405 Sr\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.901766 0.901766 0.803535 Bi\n0.098233 0.098233 0.196465 Bi\n0.500000 0.500000 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
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{
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"structure_string": "Ba2 Ca1 Cu2 Hg1 O6\n1.0\n3.894191 0.000000 0.000000\n-0.000000 3.894191 0.000000\n0.000000 0.000000 12.926970\nBa Ca Cu Hg O\n2 1 2 1 6\ndirect\n0.500000 0.500000 0.229064 Ba\n0.500000 0.500000 0.770936 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.385581 Cu\n0.000000 0.000000 0.614419 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.844619 O\n0.000000 0.000000 0.155381 O\n0.500000 0.000000 0.620824 O\n0.000000 0.500000 0.620824 O\n0.500000 0.000000 0.379176 O\n0.000000 0.500000 0.379176 O\n",
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"formula_full": "Ba2 Ca1 Cu2 Hg1 O6",
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{
"id": "jvasp-31809",
"created_at": "2022-09-04T14:35:41.521665Z",
"updated_at": "2022-09-04T14:35:41.521682Z",
"structure_string": "Co1 Si1 H12 O6 F6\n1.0\n6.184532 -0.025242 -0.667587\n-0.740832 6.140053 -0.667587\n-0.022471 -0.025242 6.220419\nCo Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Si\n0.583756 0.810684 0.936693 H\n0.936693 0.583756 0.810682 H\n0.810683 0.936694 0.583755 H\n0.063307 0.416245 0.189317 H\n0.189319 0.063308 0.416244 H\n0.313834 0.221824 0.821316 H\n0.178686 0.686166 0.778176 H\n0.778177 0.178686 0.686166 H\n0.686167 0.778177 0.178684 H\n0.821316 0.313833 0.221822 H\n0.221824 0.821316 0.313834 H\n0.416245 0.189318 0.063306 H\n0.308694 0.126763 0.937692 O\n0.062308 0.691306 0.873238 O\n0.691307 0.873238 0.062307 O\n0.937693 0.308694 0.126762 O\n0.873238 0.062308 0.691306 O\n0.126763 0.937693 0.308693 O\n0.712757 0.668933 0.431027 F\n0.668934 0.431029 0.712757 F\n0.431028 0.712756 0.668932 F\n0.287244 0.331068 0.568972 F\n0.568971 0.287243 0.331066 F\n0.331067 0.568972 0.287243 F\n",
"nsites": 26,
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"elements": [
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"Si",
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{
"id": "jvasp-98431",
"created_at": "2022-09-04T14:35:41.150969Z",
"updated_at": "2022-09-04T14:35:41.150983Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n6.849101 -0.168503 -1.610811\n1.248682 12.220507 -0.770913\n-0.018250 0.065668 6.968172\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.828641 0.775511 0.929695 Zn\n0.171359 0.224489 0.070306 Zn\n0.964702 0.188182 0.628798 H\n0.054627 0.118474 0.435736 H\n0.945372 0.881527 0.564264 H\n0.830419 0.042113 0.165629 H\n0.169580 0.957887 0.834371 H\n0.587654 0.038288 0.181653 H\n0.412345 0.961712 0.818347 H\n0.475676 0.124267 0.440319 H\n0.524324 0.875734 0.559682 H\n0.640059 0.180917 0.640112 H\n0.359940 0.819084 0.359888 H\n0.035298 0.811819 0.371202 H\n0.845443 0.335224 0.346016 H\n0.974230 0.485285 0.252289 H\n0.025769 0.514716 0.747711 H\n0.175010 0.392576 0.800009 H\n0.490628 0.611092 0.186217 H\n0.824989 0.607424 0.199991 H\n0.394681 0.496609 0.258752 H\n0.605318 0.503392 0.741248 H\n0.597059 0.340168 0.350286 H\n0.402940 0.659832 0.649714 H\n0.509371 0.388909 0.813784 H\n0.154557 0.664777 0.653985 H\n0.688173 0.480052 0.266968 C\n0.311827 0.519949 0.733033 C\n0.240499 0.882644 0.586595 C\n0.759501 0.117356 0.413405 C\n0.726287 0.057089 0.245507 N\n0.273712 0.942912 0.754493 N\n0.939586 0.147347 0.494950 N\n0.610803 0.150941 0.498005 N\n0.060413 0.852654 0.505051 N\n0.389197 0.849060 0.501995 N\n0.160927 0.473505 0.771855 N\n0.714976 0.379316 0.338135 N\n0.488880 0.466057 0.762765 N\n0.511119 0.533943 0.237236 N\n0.839072 0.526496 0.228146 N\n0.285024 0.620684 0.661865 N\n0.623996 0.781021 0.138941 Cl\n0.768014 0.652656 0.667646 Cl\n0.231985 0.347345 0.332354 Cl\n0.132562 0.719583 0.105820 Cl\n0.867438 0.280417 0.894180 Cl\n0.786249 0.948049 0.804259 Cl\n0.213750 0.051951 0.195742 Cl\n0.376004 0.218980 0.861060 Cl\n",
"nsites": 50,
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"elements": [
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"C",
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"Cl"
],
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"density_atomic": 0.08553564876713345,
"volume": 584.551595979853,
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"formula_full": "Zn2 H24 C4 N12 Cl8",
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"spacegroup": 2
},
{
"id": "jvasp-88588",
"created_at": "2022-09-04T14:35:43.890199Z",
"updated_at": "2022-09-04T14:35:43.890219Z",
"structure_string": "K6 Sb2 N6 O18 F6\n1.0\n7.163234 0.000000 -0.000000\n-0.000000 8.805638 -1.694284\n0.000000 -0.029555 8.967105\nK Sb N O F\n6 2 6 18 6\ndirect\n0.777069 0.029561 0.383429 K\n0.277070 0.970439 0.616572 K\n0.277070 0.383429 0.029561 K\n-0.011187 0.398198 0.601802 K\n0.488813 0.601802 0.398199 K\n0.777069 0.616571 0.970440 K\n0.843082 0.129053 0.870947 Sb\n0.343082 0.870947 0.129054 Sb\n0.979203 0.694449 0.305552 N\n0.479204 0.305551 0.694449 N\n0.757460 0.316975 0.207919 N\n0.257460 0.683024 0.792082 N\n0.757460 0.792081 0.683025 N\n0.257460 0.207919 0.316976 N\n0.751545 0.650333 0.639973 O\n0.808160 0.719465 0.280535 O\n0.064068 0.779881 0.412924 O\n0.154402 0.625275 0.879183 O\n0.751545 0.360027 0.349667 O\n0.251545 0.639973 0.650334 O\n0.308160 0.280534 0.719466 O\n0.871913 0.848324 0.790736 O\n0.564068 0.412923 0.779882 O\n0.871913 0.209265 0.151676 O\n0.654402 0.374724 0.120818 O\n0.654402 0.879183 0.625276 O\n0.371914 0.151676 0.209265 O\n0.154402 0.120817 0.374724 O\n0.251545 0.349667 0.360028 O\n0.371914 0.790735 0.848324 O\n0.564068 0.220119 0.587077 O\n0.064068 0.587076 0.220119 O\n0.445787 0.658327 0.110170 F\n0.098647 0.074647 0.925353 F\n0.598646 0.925353 0.074648 F\n0.945787 0.341673 0.889831 F\n0.445787 0.889830 0.341674 F\n0.945787 0.110169 0.658327 F\n",
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],
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{
"id": "jvasp-86093",
"created_at": "2022-09-04T14:35:40.779406Z",
"updated_at": "2022-09-04T14:35:40.779433Z",
"structure_string": "Rb1 La1 Si1 C4 N8\n1.0\n5.935384 0.000037 3.361248\n2.967867 5.977004 1.680417\n0.022499 -0.000249 6.881829\nRb La Si C N\n1 1 1 4 8\ndirect\n0.000011 -0.000001 0.000000 Rb\n0.750002 0.500001 0.500000 La\n0.249997 0.500002 0.499996 Si\n0.558462 0.082515 0.544098 C\n0.897439 0.544090 0.917496 C\n0.359024 0.455908 0.082507 C\n0.185076 0.917486 0.455904 C\n0.517059 0.389767 0.898106 N\n0.994564 0.469745 0.722513 N\n0.282906 0.722516 0.530278 N\n0.535702 0.277482 0.469717 N\n0.093197 0.101866 0.389735 N\n0.584799 0.898135 0.610268 N\n0.186820 0.530261 0.277494 N\n0.804944 0.610226 0.101893 N\n",
"nsites": 15,
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"elements": [
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],
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{
"id": "jvasp-97313",
"created_at": "2022-09-04T14:35:45.109304Z",
"updated_at": "2022-09-04T14:35:45.109319Z",
"structure_string": "Y16 Al4 Si4 N4 O32\n1.0\n7.186791 0.000000 -2.505644\n0.000000 10.433638 0.000000\n-0.050460 0.000000 10.894393\nY Al Si N O\n16 4 4 4 32\ndirect\n0.824714 0.381094 0.929269 Y\n0.019103 0.400433 0.280473 Y\n0.980897 0.900433 0.219528 Y\n0.980897 0.599567 0.719528 Y\n0.019103 0.099567 0.780472 Y\n0.531509 0.409256 0.309256 Y\n0.468491 0.590745 0.690744 Y\n0.531509 0.090745 0.809256 Y\n0.468491 0.909256 0.190744 Y\n0.655085 0.627426 0.080517 Y\n0.655085 0.872574 0.580517 Y\n0.344915 0.372574 0.919483 Y\n0.824714 0.118906 0.429269 Y\n0.175285 0.618906 0.070731 Y\n0.175285 0.881094 0.570731 Y\n0.344915 0.127426 0.419483 Y\n0.737890 0.313762 0.631416 Al\n0.262110 0.813762 0.868584 Al\n0.262110 0.686238 0.368584 Al\n0.737890 0.186238 0.131416 Al\n0.156431 0.182621 0.113517 Si\n0.843569 0.682621 0.386483 Si\n0.843569 0.817379 0.886483 Si\n0.156431 0.317379 0.613517 Si\n0.952715 0.255126 0.612475 N\n0.047285 0.755126 0.887525 N\n0.047285 0.744874 0.387525 N\n0.952715 0.244874 0.112475 N\n0.421104 0.767964 0.019917 O\n0.421104 0.732036 0.519917 O\n0.578896 0.232036 0.980083 O\n0.180413 0.295745 0.470062 O\n0.819587 0.795745 0.029938 O\n0.819587 0.704255 0.529938 O\n0.566534 0.506007 0.893239 O\n0.433466 0.006007 0.606761 O\n0.578896 0.267964 0.480083 O\n0.566534 0.993994 0.393239 O\n0.433466 0.493993 0.106761 O\n0.924387 0.975797 0.601473 O\n0.075613 0.475797 0.898527 O\n0.180413 0.204255 0.970062 O\n0.315307 0.258664 0.234611 O\n0.282370 0.973495 0.821740 O\n0.684693 0.741337 0.765389 O\n0.315307 0.241336 0.734611 O\n0.747203 0.277067 0.272778 O\n0.252797 0.777067 0.227222 O\n0.252797 0.722933 0.727222 O\n0.747203 0.222933 0.772778 O\n0.194245 0.029911 0.160724 O\n0.805754 0.529911 0.339276 O\n0.805754 0.970089 0.839276 O\n0.194245 0.470089 0.660724 O\n0.717629 0.026505 0.178260 O\n0.282370 0.526505 0.321740 O\n0.075613 0.024203 0.398527 O\n0.717629 0.473495 0.678260 O\n0.684693 0.758664 0.265389 O\n0.924387 0.524203 0.101473 O\n",
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],
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"formula_full": "Y16 Al4 Si4 N4 O32",
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},
{
"id": "jvasp-98433",
"created_at": "2022-09-04T14:35:45.972517Z",
"updated_at": "2022-09-04T14:35:45.972539Z",
"structure_string": "K8 Te2 P8 H20 O40\n1.0\n4.782786 5.686005 -0.763279\n-4.782786 5.686005 0.763279\n0.087978 -0.000000 16.919907\nK Te P H O\n8 2 8 20 40\ndirect\n0.076500 0.076500 0.250000 K\n0.923501 0.923501 0.750000 K\n0.204906 0.547647 0.930816 K\n0.547647 0.204906 0.569184 K\n0.795095 0.452354 0.069184 K\n0.452354 0.795095 0.430816 K\n0.290060 0.290059 0.750000 K\n0.709941 0.709941 0.250000 K\n0.000000 -0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.645054 0.233624 0.263902 P\n0.233624 0.645054 0.236098 P\n0.354947 0.766377 0.736098 P\n0.766377 0.354947 0.763902 P\n0.348401 0.365211 0.133326 P\n0.365211 0.348401 0.366674 P\n0.651600 0.634790 0.866674 P\n0.634790 0.651600 0.633326 P\n0.790233 0.569773 0.475449 H\n0.569773 0.790232 0.024551 H\n0.209768 0.430227 0.524552 H\n0.430228 0.209768 0.975449 H\n0.896175 0.450581 0.419113 H\n0.450581 0.896175 0.080887 H\n0.103826 0.549420 0.580887 H\n0.549420 0.103826 0.919113 H\n0.001885 0.735037 0.424080 H\n0.735037 0.001885 0.075920 H\n0.187959 0.130011 0.097302 H\n0.264964 0.998115 0.924080 H\n0.734083 0.024087 0.401862 H\n0.024087 0.734083 0.098138 H\n0.265918 0.975914 0.598138 H\n0.975914 0.265918 0.901862 H\n0.869989 0.812042 0.597302 H\n0.812042 0.869989 0.902698 H\n0.130012 0.187959 0.402698 H\n0.998116 0.264964 0.575920 H\n0.842803 0.676048 0.869666 O\n0.323953 0.157198 0.369666 O\n0.157198 0.323953 0.130334 O\n0.442353 0.365224 0.059618 O\n0.557648 0.634777 0.940382 O\n0.365224 0.442353 0.440382 O\n0.676048 0.842803 0.630334 O\n0.634777 0.557648 0.559618 O\n0.956903 0.279153 0.802348 O\n0.653750 0.233938 0.724067 O\n0.043098 0.720848 0.197652 O\n0.720848 0.043098 0.302348 O\n0.233939 0.653750 0.775933 O\n0.766062 0.346251 0.224067 O\n0.346251 0.766062 0.275933 O\n0.421457 0.157699 0.923911 O\n0.157699 0.421457 0.576089 O\n0.279153 0.956903 0.697652 O\n0.443578 0.643502 0.669993 O\n0.207378 0.003216 0.079698 O\n0.556423 0.356498 0.330007 O\n0.578544 0.842302 0.076089 O\n0.003216 0.207378 0.420302 O\n0.792623 0.996785 0.920302 O\n0.996785 0.792623 0.579698 O\n0.994249 0.257868 0.962164 O\n0.257868 0.994249 0.537836 O\n0.005752 0.742133 0.037836 O\n0.742133 0.005752 0.462164 O\n0.165840 0.921728 0.922253 O\n0.921728 0.165840 0.577748 O\n0.834161 0.078273 0.077748 O\n0.078273 0.834161 0.422253 O\n0.466818 0.215874 0.203948 O\n0.215874 0.466818 0.296052 O\n0.533183 0.784127 0.796052 O\n0.784127 0.533183 0.703948 O\n0.356499 0.556423 0.169993 O\n0.643502 0.443578 0.830008 O\n0.842302 0.578544 0.423911 O\n",
"nsites": 78,
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"elements": [
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],
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"volume_molar": 7.1110328656355275,
"formula_full": "K8 Te2 P8 H20 O40",
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{
"id": "jvasp-97428",
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