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{
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{
"id": "jvasp-31809",
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"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",
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{
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"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",
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{
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"updated_at": "2022-09-04T14:35:41.411853Z",
"structure_string": "Na2 Li2 Zn2 P4 O14\n1.0\n6.257908 0.000000 0.000000\n0.000000 6.515615 -3.359789\n-0.000000 -0.010910 7.330847\nNa Li Zn P O\n2 2 2 4 14\ndirect\n0.250000 0.254540 0.254541 Na\n0.750000 0.745459 0.745459 Na\n0.000000 0.212151 0.787849 Li\n0.500000 0.787848 0.212151 Li\n0.000000 0.785618 0.214381 Zn\n0.500000 0.214381 0.785619 Zn\n0.253836 0.576390 0.808400 P\n0.246164 0.808400 0.576390 P\n0.746165 0.191600 0.423610 P\n0.753836 0.423609 0.191600 P\n0.745718 0.657457 0.265349 O\n0.750000 0.409231 0.409232 O\n0.754283 0.265349 0.657458 O\n0.545762 0.319550 0.081732 O\n0.542906 0.078553 0.324710 O\n0.454238 0.918267 0.680450 O\n0.042905 0.921447 0.675290 O\n0.254283 0.734650 0.342542 O\n0.245718 0.342542 0.734651 O\n0.250000 0.590768 0.590768 O\n0.954239 0.081732 0.319550 O\n0.045762 0.680450 0.918268 O\n0.457095 0.675290 0.921447 O\n0.957095 0.324709 0.078553 O\n",
"nsites": 24,
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],
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{
"id": "jvasp-89948",
"created_at": "2022-09-04T14:35:42.011569Z",
"updated_at": "2022-09-04T14:35:42.011598Z",
"structure_string": "Sr2 Ti2 Sb2 O1 F2\n1.0\n4.110878 -0.000000 -0.000000\n-0.000000 4.110878 -0.000000\n-2.055438 -2.055438 10.524532\nSr Ti Sb O F\n2 2 2 1 2\ndirect\n0.316921 0.316921 0.633844 Sr\n0.683079 0.683079 0.366156 Sr\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.903620 0.903620 0.807239 Sb\n0.096380 0.096380 0.192761 Sb\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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"volume": 177.8574123417624,
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"formula_full": "Sr2 Ti2 Sb2 O1 F2",
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{
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"created_at": "2022-09-04T14:35:40.985622Z",
"updated_at": "2022-09-04T14:35:40.985645Z",
"structure_string": "Ca2 Cu1 B2 H12 O12\n1.0\n-5.666363 -0.029947 0.002197\n-0.048046 -5.675248 0.053410\n2.687787 0.930102 7.548789\nCa Cu B H O\n2 1 2 12 12\ndirect\n0.777064 0.502947 0.760496 Ca\n0.222936 0.497054 0.239504 Ca\n0.000000 0.000000 0.000000 Cu\n0.249112 0.280522 0.590742 B\n0.750888 0.719480 0.409259 B\n0.517240 0.011753 0.386642 H\n0.957762 0.959068 0.631484 H\n0.792620 0.775178 0.170836 H\n0.308638 0.707553 0.956998 H\n0.190138 0.639247 0.619436 H\n0.556472 0.941055 0.894184 H\n0.691361 0.292449 0.043003 H\n0.207380 0.224824 0.829165 H\n0.443528 0.058946 0.105817 H\n0.042238 0.040933 0.368516 H\n0.482759 -0.011752 0.613359 H\n0.809862 0.360754 0.380564 H\n0.901839 0.789076 0.596547 O\n0.678898 0.823318 0.946191 O\n0.149456 0.691154 0.978467 O\n0.324055 0.532897 0.604462 O\n0.675945 0.467105 0.395538 O\n0.098161 0.210925 0.403454 O\n0.321102 0.176684 0.053810 O\n0.096817 0.239809 0.704561 O\n0.489946 0.158538 0.649434 O\n0.903183 0.760192 0.295439 O\n0.850544 0.308847 0.021535 O\n0.510054 0.841464 0.350567 O\n",
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"formula_full": "Ca2 Cu1 B2 H12 O12",
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},
{
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"created_at": "2022-09-04T14:35:47.230071Z",
"updated_at": "2022-09-04T14:35:47.230096Z",
"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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"formula_full": "Sr2 Ti2 Bi2 O1 F2",
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},
{
"id": "jvasp-97604",
"created_at": "2022-09-04T14:35:44.224820Z",
"updated_at": "2022-09-04T14:35:44.224850Z",
"structure_string": "Ca2 Cu2 H8 C8 O16\n1.0\n6.449989 0.052914 0.000000\n-0.901024 7.249171 0.000000\n0.000000 0.000000 8.337046\nCa Cu H C O\n2 2 8 8 16\ndirect\n0.750000 -0.000000 0.136462 Ca\n0.250000 -0.000000 0.863538 Ca\n0.750000 0.499999 0.405196 Cu\n0.250000 0.500000 0.594805 Cu\n0.722825 0.847186 0.552689 H\n0.777176 0.152813 0.552689 H\n0.907134 0.433103 0.846414 H\n0.222825 0.847186 0.447311 H\n0.277176 0.152813 0.447311 H\n0.092867 0.566896 0.153586 H\n0.407134 0.433103 0.153586 H\n0.592867 0.566896 0.846414 H\n0.504018 0.318125 0.142765 C\n0.629767 0.191055 0.602437 C\n0.870234 0.808944 0.602437 C\n0.370234 0.808944 0.397564 C\n0.495983 0.681874 0.857235 C\n0.004018 0.318125 0.857235 C\n0.129767 0.191055 0.397564 C\n0.995983 0.681874 0.142765 C\n0.037505 0.805906 0.038919 O\n0.913899 0.644711 0.571321 O\n0.158739 0.314812 0.761702 O\n0.086101 0.355288 0.428680 O\n0.413899 0.644712 0.428680 O\n0.537505 0.805906 0.961081 O\n0.586101 0.355288 0.571321 O\n0.658739 0.314812 0.238298 O\n0.841261 0.685187 0.238298 O\n0.341261 0.685188 0.761702 O\n0.462496 0.194093 0.038919 O\n0.016766 0.075845 0.316090 O\n0.983235 0.924154 0.683910 O\n0.516766 0.075845 0.683910 O\n0.962496 0.194093 0.961081 O\n0.483235 0.924154 0.316090 O\n",
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{
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"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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"created_at": "2022-09-04T14:35:58.564642Z",
"updated_at": "2022-09-04T14:35:58.564657Z",
"structure_string": "Ca4 Be4 P4 O16 F4\n1.0\n4.752510 0.000000 -0.052319\n0.000000 7.713565 0.000000\n-0.089250 0.000000 9.788041\nCa Be P O F\n4 4 4 16 4\ndirect\n0.004209 0.888042 0.670276 Ca\n0.995791 0.111958 0.329724 Ca\n0.004209 0.611959 0.170276 Ca\n0.995791 0.388042 0.829724 Ca\n0.452840 0.914336 0.161513 Be\n0.547160 0.414335 0.338487 Be\n0.547160 0.085665 0.838487 Be\n0.452840 0.585665 0.661513 Be\n0.476142 0.228398 0.581222 P\n0.523858 0.728398 0.918778 P\n0.476142 0.271602 0.081222 P\n0.523858 0.771603 0.418778 P\n0.338065 0.109196 0.146510 O\n0.316554 0.845796 0.306665 O\n0.683446 0.154205 0.693335 O\n0.653359 0.217772 0.956814 O\n0.653359 0.282228 0.456814 O\n0.346641 0.782229 0.043186 O\n0.246879 0.099731 0.539141 O\n0.753121 0.599732 0.960859 O\n0.661935 0.609197 0.353490 O\n0.316554 0.654205 0.806665 O\n0.346641 0.717772 0.543186 O\n0.683445 0.345796 0.193335 O\n0.661935 0.890804 0.853490 O\n0.338065 0.390804 0.646510 O\n0.246879 0.400269 0.039141 O\n0.753121 0.900269 0.460859 O\n0.214473 0.407322 0.326184 F\n0.214473 0.092678 0.826184 F\n0.785527 0.592679 0.673816 F\n0.785527 0.907322 0.173816 F\n",
"nsites": 32,
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],
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"volume": 358.78176822873314,
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"formula_full": "Ca4 Be4 P4 O16 F4",
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},
{
"id": "jvasp-85793",
"created_at": "2022-09-04T14:35:59.729372Z",
"updated_at": "2022-09-04T14:35:59.729401Z",
"structure_string": "Tl2 Cu2 H2 Se2 O10\n1.0\n9.088021 0.000000 -0.707803\n0.000000 5.967415 0.000000\n-0.017089 0.000000 4.589825\nTl Cu H Se O\n2 2 2 2 10\ndirect\n0.611660 0.250000 0.884377 Tl\n0.388340 0.750001 0.115624 Tl\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.901373 0.250000 0.590654 H\n0.098627 0.750001 0.409347 H\n0.233582 0.250000 0.511951 Se\n0.766418 0.750001 0.488050 Se\n0.618556 0.750001 0.677496 O\n0.381444 0.250000 0.322505 O\n0.221572 0.016827 0.707784 O\n0.778427 0.516828 0.292218 O\n0.898346 0.250000 0.805195 O\n0.221572 0.483173 0.707784 O\n0.101653 0.750001 0.194807 O\n0.072806 0.250000 0.274775 O\n0.778427 0.983174 0.292218 O\n0.927193 0.750001 0.725227 O\n",
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"volume": 248.84317678099114,
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"formula_full": "Tl2 Cu2 H2 Se2 O10",
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},
{
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"created_at": "2022-09-04T14:35:56.904584Z",
"updated_at": "2022-09-04T14:35:56.904613Z",
"structure_string": "Nd2 P2 H10 C2 O14\n1.0\n6.657046 0.059954 -0.498951\n-0.283739 6.622919 -2.408308\n0.108833 0.045357 7.490502\nNd P H C O\n2 2 10 2 14\ndirect\n0.868497 0.772483 0.059272 Nd\n0.131503 0.227517 0.940728 Nd\n0.330717 0.748318 0.981460 P\n0.669283 0.251682 0.018540 P\n0.439536 0.836529 0.562134 H\n0.714612 0.667856 0.622766 H\n0.532564 0.758543 0.362790 H\n0.560464 0.163471 0.437866 H\n0.285388 0.332144 0.377234 H\n0.835111 0.480453 0.658921 H\n0.605748 0.281331 0.201219 H\n0.164889 0.519547 0.341079 H\n0.467436 0.241456 0.637209 H\n0.394252 0.718669 0.798781 H\n0.934640 0.089548 0.498239 C\n0.065359 0.910452 0.501761 C\n0.817711 0.426366 0.034344 O\n0.824811 0.067982 0.349305 O\n0.518510 0.761408 0.112208 O\n0.559144 0.774153 0.498298 O\n0.481490 0.238592 0.887792 O\n0.199779 0.376002 0.284377 O\n0.946784 0.244280 0.646263 O\n0.182289 0.573634 0.965656 O\n0.203183 0.940244 0.042672 O\n0.175189 0.932018 0.650694 O\n0.796817 0.059756 0.957327 O\n0.053216 0.755720 0.353737 O\n0.800221 0.623998 0.715623 O\n0.440856 0.225847 0.501702 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Nd",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Nd-O-P",
"density": 3.0486189943245976,
"density_atomic": 0.09051022641688407,
"volume": 331.4542586803617,
"volume_molar": 6.653547337581967,
"formula_full": "Nd2 P2 H10 C2 O14",
"formula_reduced": "NdPH5CO7",
"formula_anonymous": "ABCD5E7",
"energy_above_hull": 3.2295254333333334,
"spacegroup": 2
},
{
"id": "jvasp-91474",
"created_at": "2022-09-04T14:35:56.848785Z",
"updated_at": "2022-09-04T14:35:56.848811Z",
"structure_string": "K4 Hg4 S2 Cl8 O6\n1.0\n5.990227 0.000000 0.000000\n0.000000 8.973552 -3.349114\n0.000000 0.005078 10.212641\nK Hg S Cl O\n4 4 2 8 6\ndirect\n0.750000 0.603594 0.179949 K\n0.750000 0.129371 0.948901 K\n0.250000 0.396406 0.820051 K\n0.250000 0.870629 0.051100 K\n0.250000 0.417385 0.370728 Hg\n0.750000 0.114139 0.471220 Hg\n0.250000 0.885861 0.528780 Hg\n0.750000 0.582616 0.629272 Hg\n0.750000 0.688374 0.881989 S\n0.250000 0.311627 0.118011 S\n0.750000 0.276002 0.712568 Cl\n0.250000 0.723998 0.287432 Cl\n0.250000 0.588673 0.616892 Cl\n0.750000 0.980009 0.226265 Cl\n0.750000 0.833866 0.529117 Cl\n0.250000 0.019991 0.773735 Cl\n0.750000 0.411327 0.383109 Cl\n0.250000 0.166134 0.470884 Cl\n0.953890 0.636700 0.933819 O\n0.250000 0.149193 0.083412 O\n0.453890 0.363300 0.066181 O\n0.750000 0.850808 0.916588 O\n0.546111 0.636700 0.933819 O\n0.046110 0.363300 0.066181 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"Hg",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-K-O-S",
"density": 4.241571238882365,
"density_atomic": 0.043710414523760656,
"volume": 549.0682314841416,
"volume_molar": 13.777359070174018,
"formula_full": "K4 Hg4 S2 Cl8 O6",
"formula_reduced": "K2Hg2SCl4O3",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 0.3325759975,
"spacegroup": 11
}
]
}