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{
"id": "jvasp-97446",
"created_at": "2022-09-04T14:36:10.762021Z",
"updated_at": "2022-09-04T14:36:10.762047Z",
"structure_string": "Si6 Ag18 O21\n1.0\n7.903286 0.025612 1.781428\n1.784183 7.699303 1.781428\n-0.061802 -0.049281 10.661588\nSi Ag O\n6 18 21\ndirect\n0.894917 0.894916 0.126490 Si\n0.105083 0.105083 0.873510 Si\n0.800950 0.800949 0.611960 Si\n0.344677 0.344676 0.875782 Si\n0.199050 0.199050 0.388041 Si\n0.655324 0.655323 0.124218 Si\n0.995250 0.636478 0.866479 Ag\n0.147272 0.840824 0.341642 Ag\n0.450593 0.098911 0.627180 Ag\n0.276211 0.559128 0.144689 Ag\n0.461310 0.461310 0.370259 Ag\n0.004751 0.363521 0.133521 Ag\n0.723790 0.440871 0.855311 Ag\n0.901089 0.549407 0.372821 Ag\n0.840825 0.147271 0.341642 Ag\n0.363522 0.004751 0.133521 Ag\n0.852729 0.159175 0.658359 Ag\n0.559129 0.276211 0.144689 Ag\n0.098911 0.450592 0.627180 Ag\n0.440872 0.723789 0.855311 Ag\n0.636479 0.995249 0.866479 Ag\n0.549408 0.901088 0.372821 Ag\n0.159176 0.852728 0.658359 Ag\n0.538690 0.538690 0.629741 Ag\n0.000000 0.000000 0.000000 O\n0.248336 0.527370 0.931271 O\n0.026338 0.752696 0.214963 O\n0.373489 0.373489 0.715674 O\n0.210104 0.210104 0.935273 O\n0.754173 0.754172 0.774854 O\n0.702034 0.702033 0.540632 O\n0.789896 0.789895 0.064728 O\n0.261885 0.986913 0.435909 O\n0.752697 0.026338 0.214962 O\n0.297967 0.297966 0.459368 O\n0.973663 0.247303 0.785038 O\n0.472630 0.751664 0.068730 O\n0.013087 0.738115 0.564092 O\n0.751664 0.472630 0.068730 O\n0.626511 0.626511 0.284327 O\n0.527370 0.248336 0.931271 O\n0.245827 0.245827 0.225146 O\n0.738115 0.013087 0.564092 O\n0.247304 0.973662 0.785038 O\n0.986914 0.261885 0.435909 O\n",
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{
"id": "jvasp-21545",
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"updated_at": "2022-09-04T14:38:10.726329Z",
"structure_string": "K12 Ge4 O14\n1.0\n0.000000 6.547650 -0.013762\n9.141026 0.000000 0.000000\n0.000000 -6.256322 -9.220140\nK Ge O\n12 4 14\ndirect\n0.407124 0.540371 0.785094 K\n0.596888 0.040282 0.722428 K\n0.954630 0.899585 0.077824 K\n0.954630 0.100415 0.577824 K\n0.797059 0.725115 0.551676 K\n0.797059 0.274886 0.051676 K\n0.206712 0.774804 0.455805 K\n0.206713 0.225196 0.955805 K\n0.049309 0.600387 0.929758 K\n0.049309 0.399614 0.429758 K\n0.596888 0.959719 0.222428 K\n0.407124 0.459629 0.285094 K\n0.689732 0.606921 0.137908 Ge\n0.314261 0.106942 0.369604 Ge\n0.689732 0.393079 0.637908 Ge\n0.314261 0.893058 0.869604 Ge\n0.751612 0.337727 0.807434 O\n0.751612 0.662273 0.307434 O\n0.492583 0.547757 0.569042 O\n0.502646 0.750092 0.003714 O\n0.502647 0.249909 0.503714 O\n0.510984 0.047929 0.938303 O\n0.510984 0.952071 0.438303 O\n0.042912 0.910929 0.868741 O\n0.042912 0.089072 0.368741 O\n0.252011 0.837849 0.699959 O\n0.252011 0.162151 0.199959 O\n0.492583 0.452243 0.069042 O\n0.961337 0.411381 0.639110 O\n0.961336 0.588620 0.139110 O\n",
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{
"id": "jvasp-21521",
"created_at": "2022-09-04T14:35:53.285271Z",
"updated_at": "2022-09-04T14:35:53.285298Z",
"structure_string": "Na12 Sn4 S14\n1.0\n7.030024 -0.019923 -1.239172\n-1.190804 6.928465 -1.239172\n-0.002974 -0.003519 15.201025\nNa Sn S\n12 4 14\ndirect\n0.256840 0.040844 0.423931 Na\n0.459156 0.243160 0.076069 Na\n0.743160 0.959156 0.576070 Na\n0.540845 0.756840 0.923931 Na\n0.545641 0.506242 0.637201 Na\n-0.006242 0.954359 0.862800 Na\n0.931123 0.568877 0.250000 Na\n0.068877 0.431123 0.750000 Na\n0.000000 0.500000 0.000000 Na\n0.000001 0.500000 0.500000 Na\n0.454360 0.493757 0.362800 Na\n0.006243 0.045640 0.137200 Na\n0.748318 0.070299 0.364812 Sn\n0.429701 0.751681 0.135188 Sn\n0.251682 0.929701 0.635189 Sn\n0.570299 0.248319 0.864812 Sn\n0.359684 0.733791 0.513834 S\n0.233792 0.859683 0.013834 S\n0.640317 0.266208 0.486167 S\n0.015411 0.244716 0.320124 S\n0.255284 0.484589 0.179876 S\n0.984589 0.755284 0.679876 S\n0.744716 0.515411 0.820125 S\n0.451345 0.048655 0.250000 S\n0.548655 0.951345 0.750000 S\n0.732847 0.687452 0.102509 S\n0.267153 0.312548 0.897492 S\n0.812548 0.767152 0.397492 S\n0.187452 0.232847 0.602509 S\n0.766208 0.140317 0.986167 S\n",
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{
"id": "jvasp-98363",
"created_at": "2022-09-04T14:35:56.427443Z",
"updated_at": "2022-09-04T14:35:56.427474Z",
"structure_string": "Rb12 Si4 O14\n1.0\n6.732922 0.000000 -0.127831\n0.000000 9.238938 0.000000\n-0.000197 0.000000 9.218361\nRb Si O\n12 4 14\ndirect\n0.607009 0.852700 0.091097 Rb\n0.612826 0.723005 0.723514 Rb\n0.112826 0.776995 0.223514 Rb\n0.387173 0.276995 0.276486 Rb\n0.246442 0.524689 0.952764 Rb\n0.253557 0.024689 0.547236 Rb\n0.753557 0.475311 0.047236 Rb\n0.746442 0.975311 0.452764 Rb\n0.107009 0.647300 0.591097 Rb\n0.392990 0.147300 0.908903 Rb\n0.892990 0.352700 0.408903 Rb\n0.887173 0.223005 0.776486 Rb\n0.957689 0.131738 0.124764 Si\n0.457689 0.368262 0.624764 Si\n0.042310 0.868262 0.875236 Si\n0.542310 0.631738 0.375236 Si\n0.053102 0.077634 0.280918 O\n0.446897 0.577634 0.219082 O\n0.284884 0.844706 0.868588 O\n0.215115 0.344706 0.631412 O\n0.715115 0.155295 0.131412 O\n0.784884 0.655295 0.368588 O\n0.570955 0.222341 0.565807 O\n0.929044 0.722341 0.934193 O\n0.429045 0.777659 0.434193 O\n0.946897 0.922366 0.719082 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.553102 0.422366 0.780918 O\n0.070955 0.277659 0.065807 O\n",
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{
"id": "jvasp-21052",
"created_at": "2022-09-04T14:38:34.073713Z",
"updated_at": "2022-09-04T14:38:34.073734Z",
"structure_string": "Li12 Zr4 O14\n1.0\n5.996919 0.000000 0.000000\n-2.998460 5.144317 -0.929815\n0.000000 0.010409 10.250793\nLi Zr O\n12 4 14\ndirect\n0.415107 0.117200 0.583422 Li\n0.297908 0.882801 0.916578 Li\n0.584893 0.882801 0.416578 Li\n0.830306 0.864480 0.899331 Li\n0.165774 0.587873 0.103647 Li\n0.577902 0.412127 0.396353 Li\n0.834227 0.412127 0.896353 Li\n0.422099 0.587873 0.603647 Li\n0.034174 0.864480 0.399331 Li\n0.169695 0.135520 0.100670 Li\n0.965826 0.135521 0.600669 Li\n0.702093 0.117200 0.083423 Li\n0.938740 0.633816 0.636016 Zr\n0.304924 0.366185 0.863984 Zr\n0.061260 0.366185 0.363984 Zr\n0.695076 0.633816 0.136016 Zr\n0.645365 0.514189 0.759772 O\n0.833229 0.000000 0.250000 O\n0.166771 0.000000 0.750000 O\n0.762359 0.264953 0.502821 O\n0.497408 0.735048 0.997179 O\n0.237641 0.735048 0.497179 O\n0.502593 0.264952 0.002822 O\n0.002721 0.758592 0.022046 O\n0.244130 0.241409 0.477955 O\n0.997279 0.241409 0.977955 O\n0.755871 0.758592 0.522046 O\n0.354636 0.485812 0.240229 O\n0.868824 0.514189 0.259772 O\n0.131176 0.485812 0.740229 O\n",
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{
"id": "jvasp-23037",
"created_at": "2022-09-04T14:38:29.124133Z",
"updated_at": "2022-09-04T14:38:29.124156Z",
"structure_string": "Na12 Ge4 Se14\n1.0\n7.146832 -0.022423 -1.183403\n-1.275444 7.032138 -1.183403\n0.024758 0.029559 15.814210\nNa Ge Se\n12 4 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500001 0.500000 Na\n0.737297 0.026056 0.924835 Na\n0.973945 0.262703 0.575165 Na\n0.262703 0.973945 0.075165 Na\n0.026056 0.737298 0.424835 Na\n0.419821 0.580181 0.750000 Na\n0.580180 0.419820 0.250000 Na\n0.495164 0.048808 0.640426 Na\n0.951193 0.504837 0.859574 Na\n0.504837 0.951193 0.359574 Na\n0.048808 0.495164 0.140426 Na\n0.075561 0.241379 0.362280 Ge\n0.758622 0.924440 0.137720 Ge\n0.241379 0.075561 0.862280 Ge\n0.924440 0.758622 0.637721 Ge\n0.958508 0.041493 0.750000 Se\n0.505819 0.249451 0.820463 Se\n0.750550 0.494182 0.679537 Se\n0.494181 0.750550 0.179537 Se\n0.249451 0.505819 0.320463 Se\n0.129154 0.264494 0.974931 Se\n0.735507 0.870847 0.525069 Se\n0.870846 0.735507 0.025069 Se\n0.264494 0.129154 0.474931 Se\n0.313108 0.786040 0.897395 Se\n0.213961 0.686893 0.602605 Se\n0.686893 0.213961 0.102605 Se\n0.786040 0.313108 0.397395 Se\n0.041493 0.958508 0.250000 Se\n",
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{
"id": "jvasp-12943",
"created_at": "2022-09-04T14:36:58.496349Z",
"updated_at": "2022-09-04T14:36:58.496368Z",
"structure_string": "Si2 Hg6 O7\n1.0\n5.865643 -0.018407 1.884829\n1.372094 6.319115 2.917438\n0.010528 0.071985 7.093659\nSi Hg O\n2 6 7\ndirect\n0.102248 0.353223 0.353224 Si\n0.897751 0.646776 0.646777 Si\n0.415982 0.876734 0.355155 Hg\n0.584017 0.644845 0.123266 Hg\n0.584018 0.123265 0.644846 Hg\n0.415982 0.355154 0.876735 Hg\n0.048208 0.885212 0.885213 Hg\n0.951791 0.114787 0.114788 Hg\n-0.000000 0.500000 0.500000 O\n0.260929 0.128708 0.485627 O\n0.739070 0.514373 0.871293 O\n0.739070 0.871292 0.514374 O\n0.260929 0.485627 0.128708 O\n0.121252 0.693276 0.693276 O\n0.878747 0.306724 0.306725 O\n",
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{
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"structure_string": "H12 C14 O4\n1.0\n5.914565 -0.027223 2.308017\n0.687643 4.969047 3.361943\n0.249072 -0.184402 8.924809\nH C O\n12 14 4\ndirect\n0.128906 0.964201 0.553590 H\n0.406866 0.254453 0.864424 H\n0.406865 0.754453 0.364424 H\n0.684250 0.275099 0.517120 H\n0.960650 0.576149 0.817321 H\n0.960651 0.076149 0.317321 H\n0.684248 0.775100 0.017120 H\n0.068680 0.920594 0.819329 H\n0.038288 0.118641 0.922661 H\n0.038288 0.618640 0.422661 H\n0.128906 0.464199 0.053590 H\n0.068681 0.420593 0.319328 H\n0.698502 0.898353 0.334623 C\n0.465392 0.370235 0.897575 C\n0.465393 0.870235 0.397574 C\n0.311083 0.487893 0.003783 C\n0.311082 0.987895 0.503783 C\n0.698503 0.398353 0.834623 C\n0.392705 0.629193 0.048451 C\n0.625316 0.164288 0.480218 C\n0.778306 0.550947 0.871187 C\n0.778306 0.050946 0.371187 C\n0.625316 0.664289 0.980217 C\n0.051839 0.622347 0.295434 C\n0.051843 0.122347 0.795434 C\n0.392705 0.129193 0.548451 C\n0.847840 0.764553 0.237760 O\n0.252092 0.243536 0.659835 O\n0.252092 0.743537 0.159834 O\n0.847840 0.264553 0.737760 O\n",
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{
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"structure_string": "H6 C7 S2\n1.0\n5.169999 0.402934 3.807790\n1.177418 5.392730 2.630097\n1.060611 0.789641 6.982210\nH C S\n6 7 2\ndirect\n0.884219 0.223498 0.047783 H\n0.146066 0.717394 0.764888 H\n0.828331 0.805715 0.168740 H\n0.663831 0.853034 0.607492 H\n0.375191 0.466538 0.614986 H\n0.699164 0.547361 0.041275 H\n0.905492 0.663643 0.295612 C\n0.813308 0.688270 0.532366 C\n0.935514 0.478605 0.663497 C\n0.098455 0.433670 0.244718 C\n0.177795 0.505600 0.812569 C\n0.903514 0.433124 0.911545 C\n0.232345 0.338286 0.031604 C\n0.162809 0.249520 0.496722 S\n0.432072 0.043138 0.025521 S\n",
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{
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"created_at": "2022-09-04T14:37:16.275688Z",
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"structure_string": "Na12 Ge4 S14\n1.0\n6.833827 -0.012987 -1.171823\n-1.182726 6.730716 -1.171823\n0.020151 0.023955 15.049671\nNa Ge S\n12 4 14\ndirect\n0.239719 0.028602 0.423933 Na\n0.760280 0.971398 0.576067 Na\n0.528602 0.739719 0.923933 Na\n0.450858 0.505305 0.361416 Na\n0.994695 0.049141 0.138584 Na\n0.549141 0.494695 0.638584 Na\n0.005304 0.950858 0.861416 Na\n0.921878 0.578121 0.250000 Na\n0.078121 0.421878 0.750000 Na\n-0.000000 0.500000 0.000000 Na\n-0.000000 0.500000 0.500000 Na\n0.471398 0.260281 0.076067 Na\n0.260366 0.925041 0.638172 Ge\n0.574959 0.239633 0.861829 Ge\n0.739634 0.074959 0.361829 Ge\n0.425041 0.760367 0.138172 Ge\n0.810901 0.791135 0.395875 S\n0.539926 0.960073 0.750000 S\n0.460074 0.039926 0.250000 S\n0.744324 0.496556 0.820516 S\n0.708864 0.689099 0.104125 S\n0.003443 0.755676 0.679484 S\n0.996557 0.244324 0.320516 S\n0.291135 0.310901 0.895875 S\n0.633439 0.261070 0.474439 S\n0.238929 0.866561 0.025561 S\n0.366561 0.738930 0.525561 S\n0.189098 0.208864 0.604125 S\n0.255676 0.503444 0.179484 S\n0.761070 0.133438 0.974439 S\n",
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"chemical_system": "Ge-Na-S",
"density": 2.4350920665239917,
"density_atomic": 0.04332843013791135,
"volume": 692.3860362471502,
"volume_molar": 13.898820568462668,
"formula_full": "Na12 Ge4 S14",
"formula_reduced": "Na6Ge2S7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 0.81121906,
"spacegroup": 15
},
{
"id": "jvasp-54971",
"created_at": "2022-09-04T14:38:32.454700Z",
"updated_at": "2022-09-04T14:38:32.454722Z",
"structure_string": "Ag2 Hg7 P8 Br6\n1.0\n8.143216 0.007057 1.193149\n1.062277 8.357875 1.366722\n0.019183 0.004692 8.535223\nAg Hg P Br\n2 7 8 6\ndirect\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 -0.000000 Ag\n0.236957 0.733313 0.369286 Hg\n0.129820 0.272267 0.272267 Hg\n0.236957 0.369287 0.733312 Hg\n0.763043 0.266688 0.630713 Hg\n0.000000 0.000000 0.000000 Hg\n0.870181 0.727734 0.727733 Hg\n0.763044 0.630714 0.266687 Hg\n0.931584 0.436738 0.436737 P\n0.425899 0.925101 0.238594 P\n0.574102 0.074900 0.761405 P\n0.255247 0.085853 0.085853 P\n0.068416 0.563263 0.563262 P\n0.744754 0.914148 0.914147 P\n0.574102 0.761406 0.074899 P\n0.425899 0.238595 0.925100 P\n0.849815 0.954504 0.364339 Br\n0.150186 0.635661 0.045497 Br\n0.460310 0.354778 0.354777 Br\n0.539690 0.645223 0.645222 Br\n0.150185 0.045497 0.635660 Br\n0.849815 0.364340 0.954503 Br\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"Br"
],
"chemical_system": "Ag-Br-Hg-P",
"density": 6.712676981972326,
"density_atomic": 0.039613799873007956,
"volume": 580.6057503630632,
"volume_molar": 15.202128498920814,
"formula_full": "Ag2 Hg7 P8 Br6",
"formula_reduced": "Ag2Hg7(P4Br3)2",
"formula_anonymous": "A2B6C7D8",
"energy_above_hull": 0.5999650152173912,
"spacegroup": 12
},
{
"id": "jvasp-53292",
"created_at": "2022-09-04T14:38:34.804381Z",
"updated_at": "2022-09-04T14:38:34.804402Z",
"structure_string": "Ag2 Hg7 P8 I6\n1.0\n8.403794 0.003253 1.383295\n1.196005 8.474076 1.507388\n0.017036 0.000602 8.689782\nAg Hg P I\n2 7 8 6\ndirect\n0.500000 -0.000000 0.500000 Ag\n0.500000 0.500000 -0.000000 Ag\n0.235012 0.730640 0.366275 Hg\n0.869263 0.728879 0.728878 Hg\n0.764989 0.269360 0.633724 Hg\n0.130737 0.271121 0.271121 Hg\n0.764989 0.633724 0.269360 Hg\n0.000000 0.000000 0.000000 Hg\n0.235012 0.366276 0.730639 Hg\n0.741378 0.915239 0.915238 P\n0.577890 0.078273 0.761549 P\n0.422111 0.238450 0.921726 P\n0.577890 0.761550 0.078273 P\n0.065596 0.562140 0.562139 P\n0.934404 0.437860 0.437860 P\n0.422111 0.921727 0.238450 P\n0.258622 0.084761 0.084761 P\n0.150767 0.034763 0.639181 I\n0.849234 0.360818 0.965236 I\n0.533756 0.646466 0.646466 I\n0.150767 0.639182 0.034763 I\n0.849234 0.965237 0.360818 I\n0.466245 0.353534 0.353534 I\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"I"
],
"chemical_system": "Ag-Hg-I-P",
"density": 7.057409413708405,
"density_atomic": 0.03718088319475432,
"volume": 618.5974625596027,
"volume_molar": 16.19687388396851,
"formula_full": "Ag2 Hg7 P8 I6",
"formula_reduced": "Ag2Hg7(P4I3)2",
"formula_anonymous": "A2B6C7D8",
"energy_above_hull": 0.5252338421739131,
"spacegroup": 12
}
]
}