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{
"id": "jvasp-91443",
"created_at": "2022-09-04T14:35:55.484685Z",
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"structure_string": "Cr2 Hg10 S4 O10\n1.0\n6.997311 -0.090348 1.190284\n2.761220 7.781214 0.961021\n0.039141 -0.051124 9.441239\nCr Hg S O\n2 10 4 10\ndirect\n0.411399 0.626473 0.703428 Cr\n0.588601 0.373527 0.296571 Cr\n0.856510 0.436388 0.914684 Hg\n0.143490 0.563612 0.085316 Hg\n0.624153 0.718549 0.029789 Hg\n0.375847 0.281451 0.970211 Hg\n0.000000 0.000000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.197125 0.824971 0.352220 Hg\n0.802875 0.175028 0.647780 Hg\n0.670595 0.887588 0.351921 Hg\n0.329405 0.112411 0.648079 Hg\n0.095200 0.199516 0.473925 S\n0.904800 0.800484 0.526075 S\n0.421175 0.954799 0.191153 S\n0.578824 0.045201 0.808847 S\n0.393746 0.779821 0.570075 O\n0.259324 0.515804 0.695030 O\n0.740676 0.484196 0.304969 O\n0.651601 0.491162 0.692855 O\n0.348398 0.508838 0.307144 O\n0.350153 0.718312 0.860877 O\n0.649846 0.281687 0.139123 O\n0.022742 0.183046 0.842978 O\n0.977258 0.816954 0.157021 O\n0.606254 0.220178 0.429925 O\n",
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{
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"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.659803 -8.071016 -0.000000\n4.659803 8.071016 0.000000\n0.000000 -0.000000 6.863360\nNd S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.287961 Nd\n0.402403 0.201202 0.251646 Nd\n0.201202 0.798798 0.751646 Nd\n0.597596 0.798798 0.751646 Nd\n0.798798 0.597596 0.251646 Nd\n0.666667 0.333333 0.787961 Nd\n0.798798 0.201202 0.251646 Nd\n0.201202 0.402403 0.751646 Nd\n0.937089 0.468544 0.531774 S\n0.531455 0.468544 0.531774 S\n0.468544 0.937089 0.031774 S\n0.531455 0.062911 0.531774 S\n0.468544 0.531455 0.031774 S\n0.062911 0.531455 0.031774 S\n0.333333 0.666667 0.631443 N\n0.666667 0.333333 0.131443 N\n0.869889 0.130111 0.860915 Cl\n0.869888 0.739778 0.860915 Cl\n0.130111 0.260221 0.360915 Cl\n0.739778 0.869888 0.360915 Cl\n0.130111 0.869889 0.360915 Cl\n0.260221 0.130111 0.860915 Cl\n",
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{
"id": "jvasp-91251",
"created_at": "2022-09-04T14:36:03.004423Z",
"updated_at": "2022-09-04T14:36:03.004447Z",
"structure_string": "Tm8 Si8 O28\n1.0\n6.575453 -0.019649 -0.152593\n-0.258638 6.569166 -0.507235\n-0.048226 -0.011895 11.962471\nTm Si O\n8 8 28\ndirect\n0.454356 0.172243 0.885817 Tm\n0.820484 0.327173 0.111988 Tm\n0.179515 0.672828 0.888012 Tm\n0.871364 0.709185 0.634926 Tm\n0.545642 0.827758 0.114183 Tm\n0.616555 0.591574 0.356913 Tm\n0.383443 0.408427 0.643086 Tm\n0.128635 0.290816 0.365074 Tm\n0.639662 0.124732 0.377173 Si\n0.121545 0.779938 0.405412 Si\n0.878454 0.220063 0.594588 Si\n0.360336 0.875269 0.622827 Si\n0.988780 0.163540 0.826492 Si\n0.658885 0.647796 0.885784 Si\n0.341113 0.352205 0.114215 Si\n0.011218 0.836461 0.173507 Si\n0.274216 0.599464 0.375803 O\n0.725782 0.400537 0.624196 O\n0.912164 0.673244 0.449204 O\n0.087835 0.326757 0.550796 O\n0.098454 0.942441 0.305675 O\n0.901544 0.057560 0.694324 O\n0.502145 0.483156 0.813749 O\n0.885881 0.636077 0.215319 O\n0.497853 0.516845 0.186251 O\n0.502533 0.835350 0.917688 O\n0.497466 0.164652 0.082311 O\n0.856604 0.708768 0.816209 O\n0.143394 0.291234 0.183790 O\n0.728245 0.582727 0.008804 O\n0.271753 0.417274 0.991196 O\n0.569425 0.911808 0.306752 O\n0.799367 0.205903 0.908463 O\n0.430573 0.088193 0.693248 O\n0.542174 0.725516 0.580247 O\n0.787140 0.284604 0.311078 O\n0.212859 0.715397 0.688922 O\n0.781208 0.069184 0.487477 O\n0.218791 0.930817 0.512523 O\n0.151351 0.011752 0.876786 O\n0.848648 0.988249 0.123214 O\n0.114117 0.363924 0.784681 O\n0.457824 0.274485 0.419753 O\n0.200631 0.794098 0.091537 O\n",
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"formula_full": "Tm8 Si8 O28",
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{
"id": "jvasp-49222",
"created_at": "2022-09-04T14:38:35.823030Z",
"updated_at": "2022-09-04T14:38:35.823061Z",
"structure_string": "Sm8 Se12\n1.0\n4.109688 -0.000000 0.000000\n-0.000000 11.072796 0.000000\n0.000000 0.000000 11.358939\nSm Se\n8 12\ndirect\n0.250000 0.998073 0.694034 Sm\n0.750000 0.001928 0.305966 Sm\n0.750000 0.498072 0.805966 Sm\n0.250000 0.501928 0.194034 Sm\n0.250000 0.312918 0.512478 Sm\n0.750000 0.687083 0.487522 Sm\n0.750000 0.812918 0.987522 Sm\n0.250000 0.187083 0.012478 Sm\n0.750000 0.698907 0.227661 Se\n0.250000 0.301093 0.772339 Se\n0.250000 0.625195 0.955059 Se\n0.750000 0.374806 0.044941 Se\n0.750000 0.125194 0.544941 Se\n0.250000 0.943731 0.119858 Se\n0.750000 0.443731 0.380142 Se\n0.250000 0.556269 0.619858 Se\n0.750000 0.801094 0.727661 Se\n0.750000 0.056269 0.880143 Se\n0.250000 0.874806 0.455059 Se\n0.250000 0.198907 0.272339 Se\n",
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"volume": 516.896889002486,
"volume_molar": 15.564129119895332,
"formula_full": "Sm8 Se12",
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{
"id": "jvasp-38172",
"created_at": "2022-09-04T14:37:40.163041Z",
"updated_at": "2022-09-04T14:37:40.163060Z",
"structure_string": "Rb6 Pr2\n1.0\n4.494814 -7.785246 -0.000000\n4.494814 7.785246 0.000000\n0.000000 0.000000 7.385742\nRb Pr\n6 2\ndirect\n0.172188 0.827812 0.750000 Rb\n0.655623 0.827811 0.750000 Rb\n0.172188 0.344376 0.750000 Rb\n0.827812 0.172188 0.250000 Rb\n0.344376 0.172188 0.250000 Rb\n0.827811 0.655623 0.250000 Rb\n0.333333 0.666667 0.250000 Pr\n0.666667 0.333333 0.750000 Pr\n",
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{
"id": "jvasp-111698",
"created_at": "2022-09-04T14:38:40.717262Z",
"updated_at": "2022-09-04T14:38:40.717284Z",
"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
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{
"id": "jvasp-10152",
"created_at": "2022-09-04T14:37:15.620717Z",
"updated_at": "2022-09-04T14:37:15.620739Z",
"structure_string": "K6 Si2 Te6\n1.0\n8.042167 0.007927 -2.192684\n-3.470627 7.254741 -2.192684\n0.011874 0.018864 8.850473\nK Si Te\n6 2 6\ndirect\n0.793136 0.793136 0.325027 K\n0.500000 0.000000 0.000000 K\n0.656249 0.343751 0.500000 K\n0.343751 0.656248 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.206863 0.206863 0.674974 K\n0.891457 0.891457 0.859846 Si\n0.108542 0.108542 0.140155 Si\n0.366466 0.366466 0.121575 Te\n0.633533 0.633533 0.878426 Te\n0.945493 0.251606 0.300140 Te\n0.748394 0.054507 0.699861 Te\n0.054506 0.748394 0.699860 Te\n0.251605 0.945493 0.300140 Te\n",
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"formula_full": "K6 Si2 Te6",
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{
"id": "jvasp-119516",
"created_at": "2022-09-04T14:38:34.639035Z",
"updated_at": "2022-09-04T14:38:34.639062Z",
"structure_string": "Bi8 Te6 N4\n1.0\n7.666064 -0.000000 0.000000\n0.000000 16.397955 0.000000\n0.000000 0.000000 4.115547\nBi Te N\n8 6 4\ndirect\n0.691233 0.937428 0.500000 Bi\n0.308766 0.062571 0.500000 Bi\n0.191234 0.562571 -0.000000 Bi\n0.808766 0.437428 -0.000000 Bi\n0.792122 0.642141 0.500000 Bi\n0.207877 0.357859 0.500000 Bi\n0.292123 0.857859 -0.000000 Bi\n0.707877 0.142141 -0.000000 Bi\n0.656573 0.780573 -0.000000 Te\n0.343427 0.219427 -0.000000 Te\n0.156573 0.719427 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.843427 0.280573 0.500000 Te\n0.110246 0.426272 -0.000000 N\n0.610246 0.073728 0.500000 N\n0.389753 0.926272 0.500000 N\n0.889753 0.573728 -0.000000 N\n",
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{
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"created_at": "2022-09-04T14:36:21.768027Z",
"updated_at": "2022-09-04T14:36:21.768054Z",
"structure_string": "Nd8 Mo4 O24\n1.0\n5.620588 -0.000000 -0.991042\n-0.174743 5.617870 -0.991042\n-0.005610 -0.005787 16.401992\nNd Mo O\n8 4 24\ndirect\n0.961879 0.211878 0.423757 Nd\n0.211879 0.961878 0.923757 Nd\n0.461879 0.711878 0.423757 Nd\n0.288122 0.538122 0.076243 Nd\n0.711879 0.461878 0.923757 Nd\n0.788122 0.038122 0.076243 Nd\n0.538122 0.288121 0.576243 Nd\n0.038122 0.788121 0.576243 Nd\n0.875001 0.625000 0.250000 Mo\n0.625001 0.875000 0.750000 Mo\n0.375000 0.125000 0.250000 Mo\n0.125000 0.375000 0.750000 Mo\n0.508439 0.261282 0.177857 O\n0.583426 0.991561 0.322143 O\n0.008439 0.416575 0.177857 O\n0.669419 0.761282 0.177857 O\n0.261282 0.508439 0.677857 O\n0.083425 0.830582 0.322143 O\n0.750001 0.993949 0.500000 O\n0.416576 0.008439 0.677857 O\n0.006051 0.250000 0.000000 O\n0.493949 0.750000 0.000000 O\n0.250000 0.506051 0.500000 O\n0.250000 0.006051 0.500000 O\n0.993950 0.750000 0.000000 O\n0.506052 0.250000 0.000000 O\n0.761283 0.669418 0.677857 O\n0.750001 0.493949 0.500000 O\n0.491562 0.738718 0.822143 O\n0.830583 0.083424 0.822143 O\n0.238719 0.330582 0.322143 O\n0.738719 0.491561 0.322143 O\n0.330582 0.238718 0.822143 O\n0.991562 0.583424 0.822143 O\n0.916576 0.169418 0.677857 O\n0.169419 0.916575 0.177857 O\n",
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{
"id": "jvasp-122100",
"created_at": "2022-09-04T14:38:54.850681Z",
"updated_at": "2022-09-04T14:38:54.850712Z",
"structure_string": "Sm6 Co16 Sn8\n1.0\n7.507943 0.000000 0.000000\n0.000000 7.728889 -4.462276\n-0.000000 0.000000 8.924552\nSm Co Sn\n6 16 8\ndirect\n0.784348 0.471006 0.942011 Sm\n0.784348 0.471006 0.528994 Sm\n0.284349 0.528994 0.057988 Sm\n0.784348 0.057989 0.528994 Sm\n0.284349 0.528994 0.471006 Sm\n0.284349 0.942012 0.471006 Sm\n0.506661 0.000000 -0.000000 Co\n0.006662 0.000000 -0.000000 Co\n0.451375 0.684864 0.842432 Co\n0.451375 0.157568 0.842432 Co\n0.951375 0.315136 0.157567 Co\n0.451375 0.157568 0.315136 Co\n0.951375 0.842433 0.157567 Co\n0.951375 0.842433 0.684863 Co\n0.261318 0.903839 0.096161 Co\n0.761317 0.807677 0.903838 Co\n0.261318 0.903839 0.807677 Co\n0.761317 0.096161 0.903838 Co\n0.761317 0.096161 0.192323 Co\n0.074508 0.333333 0.666666 Co\n0.574508 0.666667 0.333333 Co\n0.261318 0.192323 0.096161 Co\n0.080593 0.170230 0.829770 Sn\n0.951022 0.666667 0.333333 Sn\n0.451023 0.333333 0.666666 Sn\n0.580593 0.829770 0.659538 Sn\n0.580593 0.829770 0.170230 Sn\n0.080593 0.170230 0.340461 Sn\n0.580593 0.340461 0.170230 Sn\n0.080593 0.659539 0.829769 Sn\n",
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{
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"created_at": "2022-09-04T14:36:20.404025Z",
"updated_at": "2022-09-04T14:36:20.404051Z",
"structure_string": "P6 H22 N8 O18\n1.0\n7.945088 0.085809 -1.688498\n0.139327 7.708887 -2.070497\n0.023084 -0.013818 8.457747\nP H N O\n6 22 8 18\ndirect\n0.711991 0.164311 0.463008 P\n0.288009 0.835689 0.536991 P\n0.996140 0.689140 0.296956 P\n0.003860 0.310861 0.703044 P\n0.811751 0.965484 0.148319 P\n0.188249 0.034517 0.851680 P\n0.484857 0.248267 0.946062 H\n0.581867 0.240245 0.787247 H\n0.418133 0.759755 0.212752 H\n0.339245 0.505339 0.901416 H\n0.660755 0.494661 0.098584 H\n0.234722 0.703639 0.932500 H\n0.765278 0.296361 0.067500 H\n0.226581 0.570472 0.057532 H\n0.773419 0.429529 0.942468 H\n0.243626 0.361139 0.521856 H\n0.515143 0.751733 0.053938 H\n0.584397 0.661234 0.581942 H\n0.415603 0.338766 0.418058 H\n0.771024 0.558010 0.654202 H\n0.228977 0.441991 0.345797 H\n0.914672 0.817078 0.736619 H\n0.085328 0.182922 0.263380 H\n0.739206 0.839210 0.821658 H\n0.260794 0.160791 0.178342 H\n0.263113 0.073232 0.348501 H\n0.756375 0.638861 0.478144 H\n0.736888 0.926768 0.651498 H\n0.454829 0.678921 0.108188 N\n0.304076 0.611555 0.990806 N\n0.695925 0.388445 0.009193 N\n0.545172 0.321079 0.891812 N\n0.718727 0.657387 0.595454 N\n0.781845 0.819628 0.705569 N\n0.218155 0.180372 0.294431 N\n0.281273 0.342614 0.404546 N\n0.884172 0.129531 0.140580 O\n0.115829 0.870469 0.859420 O\n0.882412 0.442992 0.782176 O\n0.117588 0.557009 0.217824 O\n0.168936 0.367721 0.687484 O\n0.831064 0.632279 0.312516 O\n0.337017 0.902997 0.403988 O\n0.662983 0.097003 0.596012 O\n0.386988 0.686648 0.590222 O\n0.028221 0.157246 0.798884 O\n0.971779 0.842754 0.201115 O\n0.282431 -0.000338 0.694874 O\n0.717569 0.000338 0.305126 O\n0.088414 0.788671 0.483762 O\n0.911586 0.211330 0.516237 O\n0.694161 0.864294 -0.000173 O\n0.613013 0.313353 0.409778 O\n0.305840 0.135707 0.000172 O\n",
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"elements": [
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],
"chemical_system": "H-N-O-P",
"density": 1.949281850765382,
"density_atomic": 0.10424922360712384,
"volume": 517.9894691926504,
"volume_molar": 5.77667684384412,
"formula_full": "P6 H22 N8 O18",
"formula_reduced": "P3H11N4O9",
"formula_anonymous": "A3B4C9D11",
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"spacegroup": 2
},
{
"id": "jvasp-107868",
"created_at": "2022-09-04T14:36:51.543820Z",
"updated_at": "2022-09-04T14:36:51.543837Z",
"structure_string": "Rb3 Sb1 I6\n1.0\n7.806917 -0.000000 4.507325\n2.602306 7.360432 4.507325\n-0.000000 -0.000000 9.014651\nRb Sb I\n3 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.763840 0.236160 0.236161 I\n0.236160 0.236160 0.763840 I\n0.236161 0.763840 0.763840 I\n0.236161 0.763840 0.236161 I\n0.763840 0.236160 0.763840 I\n0.763841 0.763840 0.236161 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"I"
],
"chemical_system": "I-Rb-Sb",
"density": 3.6531375616578297,
"density_atomic": 0.019304929292521707,
"volume": 518.0024152626021,
"volume_molar": 31.194834587313622,
"formula_full": "Rb3 Sb1 I6",
"formula_reduced": "Rb3SbI6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}