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{
"id": "jvasp-32676",
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"updated_at": "2022-09-04T14:36:35.589610Z",
"structure_string": "As4 Pb8 S12 I2 Cl2\n1.0\n6.723105 0.000000 0.000000\n0.000000 9.505021 0.000000\n0.000000 0.000000 11.668810\nAs Pb S I Cl\n4 8 12 2 2\ndirect\n0.500000 0.951416 0.172848 As\n0.000000 0.451416 0.827152 As\n0.500000 0.521620 0.671820 As\n0.000000 0.021620 0.328180 As\n0.500000 0.177987 0.874240 Pb\n0.000000 0.272787 0.570737 Pb\n0.500000 0.717167 0.915363 Pb\n0.000000 0.791781 0.624607 Pb\n0.500000 0.772787 0.429263 Pb\n0.000000 0.677987 0.125760 Pb\n0.500000 0.291782 0.375393 Pb\n0.000000 0.217168 0.084637 Pb\n0.248759 0.905830 0.046284 S\n0.000000 0.784669 0.349659 S\n0.751142 0.070396 0.455991 S\n0.500000 0.284669 0.650341 S\n0.500000 0.189353 0.151361 S\n0.251241 0.405830 0.953716 S\n0.248859 0.070396 0.455991 S\n0.000000 0.689353 0.848639 S\n0.748859 0.570396 0.544009 S\n0.251141 0.570396 0.544009 S\n0.748759 0.405830 0.953716 S\n0.751242 0.905830 0.046284 S\n0.000000 0.083049 0.794799 I\n0.500000 0.583049 0.205201 I\n0.500000 0.876027 0.709066 Cl\n0.000000 0.376027 0.290934 Cl\n",
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{
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"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.874545 0.032141 -0.018617\n1.862644 7.374032 -0.064656\n0.235198 -0.026731 8.180973\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.118849 0.323469 0.348479 Li\n0.390777 0.150697 0.876761 Li\n0.600721 0.839471 0.119096 Li\n0.888180 0.681960 0.639138 Li\n0.007171 0.500955 0.993990 Cr\n0.495246 0.003175 0.496162 Cr\n0.630207 0.239535 0.155301 P\n0.875961 0.254001 0.670670 P\n0.116135 0.744037 0.326348 P\n0.377149 0.767721 0.838889 P\n0.965404 0.010901 0.008996 H\n0.444674 0.512211 0.431750 H\n0.526937 0.498664 0.660392 H\n0.656039 0.144917 0.694582 O\n0.852045 0.348344 0.179099 O\n0.707924 0.452043 0.597171 O\n0.630597 0.660667 0.938112 O\n0.485908 0.816264 0.669570 O\n0.757185 0.052527 0.061278 O\n0.354384 0.839295 0.306495 O\n0.995080 0.697203 0.166127 O\n0.513638 0.189936 0.320561 O\n0.388771 0.340304 0.047140 O\n0.238508 0.547922 0.413029 O\n0.175947 0.642036 0.806477 O\n0.005040 0.299880 0.828772 O\n0.101340 0.178036 0.538137 O\n0.243905 0.942270 0.937664 O\n0.885172 0.839653 0.449700 O\n",
"nsites": 29,
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"density_atomic": 0.0987738352779454,
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"volume_molar": 6.096898782004313,
"formula_full": "Li4 Cr2 P4 H3 O16",
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{
"id": "jvasp-98350",
"created_at": "2022-09-04T14:36:10.527135Z",
"updated_at": "2022-09-04T14:36:10.527145Z",
"structure_string": "Ba2 Nd1 Nb1 Cu2 O8\n1.0\n3.998430 -0.000000 -0.000000\n-0.000000 3.998430 0.000000\n0.000000 -0.000000 12.049001\nBa Nd Nb Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.804097 Ba\n0.500000 0.500000 0.195903 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.360564 Cu\n0.000000 0.000000 0.639436 Cu\n0.500000 0.000000 0.625590 O\n0.000000 0.500000 0.625590 O\n0.500000 0.000000 0.374410 O\n0.000000 0.500000 0.374410 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.165620 O\n0.000000 0.000000 0.834380 O\n",
"nsites": 14,
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"density_atomic": 0.07267716880506482,
"volume": 192.63271024702257,
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{
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"created_at": "2022-09-04T14:36:18.316694Z",
"updated_at": "2022-09-04T14:36:18.316727Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n0.000000 4.746533 0.008269\n8.246545 0.000000 0.000000\n0.000000 -1.900005 -7.311982\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.364842 0.637478 0.902635 Li\n0.635156 0.137478 0.097365 Li\n0.854205 0.861075 0.403191 Li\n0.145793 0.361075 0.596808 Li\n0.252270 -0.001019 0.746789 Mn\n0.747729 0.498981 0.253210 Mn\n0.880740 0.855086 0.005445 P\n0.119258 0.355086 0.994555 P\n0.377582 0.641966 0.510748 P\n0.622416 0.141965 0.489251 P\n0.771045 0.491343 0.759796 H\n0.228953 0.991343 0.240204 H\n0.882202 0.335286 0.102027 O\n0.117796 0.835286 0.897973 O\n0.992242 0.444407 0.806820 O\n0.866528 0.027089 0.598530 O\n0.741460 0.307647 0.455823 O\n0.007756 0.944407 0.193179 O\n0.612833 0.662613 0.399645 O\n0.258538 0.807647 0.544177 O\n0.761852 0.692261 0.045657 O\n0.638235 0.972535 0.903533 O\n0.498948 0.552334 0.693891 O\n0.387166 0.162613 0.600355 O\n0.238146 0.192261 0.954342 O\n0.361764 0.472535 0.096466 O\n0.501050 0.052334 0.306109 O\n0.133470 0.527089 0.401470 O\n",
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{
"id": "jvasp-99453",
"created_at": "2022-09-04T14:36:35.510422Z",
"updated_at": "2022-09-04T14:36:35.510443Z",
"structure_string": "Ba1 Sr1 Bi1 Sb1 O6\n1.0\n5.249682 -0.007112 2.898626\n1.707395 4.964274 2.898626\n-0.009981 -0.007112 5.996757\nBa Sr Bi Sb O\n1 1 1 1 6\ndirect\n0.749560 0.749561 0.749563 Ba\n0.261868 0.261868 0.261868 Sr\n0.000908 0.000908 0.000908 Bi\n0.500577 0.500577 0.500578 Sb\n0.812326 0.276491 0.646551 O\n0.276490 0.646550 0.812328 O\n0.646549 0.812326 0.276492 O\n0.206029 0.717078 0.328613 O\n0.717077 0.328611 0.206031 O\n0.328611 0.206030 0.717079 O\n",
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},
{
"id": "jvasp-59853",
"created_at": "2022-09-04T14:36:31.105382Z",
"updated_at": "2022-09-04T14:36:31.105411Z",
"structure_string": "Y2 Co6 Se4 Cl2 O16\n1.0\n6.273357 -0.000079 -0.006692\n-0.000032 6.898545 -0.001472\n0.009838 0.002461 9.386328\nY Co Se Cl O\n2 6 4 2 16\ndirect\n0.750001 0.736647 0.250000 Y\n0.250000 0.263354 0.750001 Y\n0.500000 -0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.794824 0.750004 Co\n0.750002 0.205176 0.249996 Co\n0.000000 -0.000000 0.500000 Co\n0.750013 0.409448 0.563034 Se\n0.249989 0.590552 0.436966 Se\n0.250002 0.590545 0.063052 Se\n0.749999 0.409456 0.936949 Se\n0.749930 0.859179 0.750059 Cl\n0.250071 0.140822 0.249941 Cl\n0.033817 0.746533 0.412904 O\n0.466376 0.746362 0.413097 O\n0.533811 0.253488 0.912898 O\n0.250000 -0.012567 0.610982 O\n0.750000 0.012566 0.389018 O\n0.966361 0.253628 0.913071 O\n0.033640 0.746373 0.086929 O\n0.750006 0.012574 0.110983 O\n0.966184 0.253467 0.587097 O\n0.533625 0.253639 0.586904 O\n0.466190 0.746513 0.087102 O\n0.249770 0.574613 0.621927 O\n0.749804 0.425389 0.121906 O\n0.250197 0.574611 0.878094 O\n0.249995 -0.012574 0.889018 O\n0.750231 0.425387 0.378074 O\n",
"nsites": 30,
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"formula_full": "Y2 Co6 Se4 Cl2 O16",
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{
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"created_at": "2022-09-04T14:36:34.814619Z",
"updated_at": "2022-09-04T14:36:34.814635Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.407662 -0.000000 0.000000\n-1.703831 2.951102 0.000006\n-0.000004 0.000040 35.176653\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333337 0.666674 0.709437 Te\n0.666646 0.333293 0.038554 Te\n0.666675 0.333351 0.145089 Te\n0.333326 0.666652 0.602285 Te\n0.333330 0.666659 0.091761 Mo\n0.333334 0.666669 0.466932 Mo\n0.666669 0.333339 0.288285 W\n0.666661 0.333324 0.655938 W\n0.333325 0.666647 0.335304 Se\n0.333361 0.666723 0.241266 Se\n0.666670 0.333340 0.424303 S\n0.666664 0.333329 0.509596 S\n",
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{
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"created_at": "2022-09-04T14:36:14.401498Z",
"updated_at": "2022-09-04T14:36:14.401524Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.762480 0.000000 0.000000\n0.000000 8.995440 0.000000\n0.000000 0.000000 11.620890\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.388466 0.585308 0.188267 Li\n0.388466 0.914692 0.688267 Li\n0.888466 0.085308 0.311733 Li\n0.888466 0.414692 0.811733 Li\n0.363488 0.043547 0.142297 Al\n0.863488 0.956453 0.857703 Al\n0.363488 0.456453 0.642297 Al\n0.863488 0.543547 0.357703 Al\n0.772732 0.879505 0.114177 Si\n0.272732 0.379505 0.385822 Si\n0.272732 0.120495 0.885822 Si\n0.772732 0.620495 0.614177 Si\n0.873581 0.646888 0.949919 H\n0.373581 0.353112 0.050081 H\n0.683633 0.510704 0.986986 H\n0.183633 0.010704 0.513014 H\n0.683633 0.989296 0.486986 H\n0.183633 0.489296 0.013014 H\n0.873581 0.853112 0.449919 H\n0.373581 0.146888 0.550081 H\n0.029121 0.526924 0.676023 O\n0.029121 0.973076 0.176023 O\n0.218909 0.221363 0.309226 O\n0.718909 0.721363 0.190774 O\n0.985725 0.866678 0.728884 O\n0.864863 0.535931 0.947734 O\n0.860381 0.837213 0.979977 O\n0.860381 0.662787 0.479977 O\n0.360381 0.337213 0.520023 O\n0.360381 0.162787 0.020023 O\n0.218909 0.278637 0.809226 O\n0.485725 0.133322 0.271116 O\n0.718909 0.778637 0.690774 O\n0.485725 0.366678 0.771116 O\n0.864863 0.964069 0.447734 O\n0.529121 0.473076 0.323977 O\n0.985725 0.633322 0.228884 O\n0.529121 0.026924 0.823977 O\n0.364863 0.035931 0.552266 O\n0.364863 0.464069 0.052266 O\n",
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"formula_full": "Li4 Al4 Si4 H8 O20",
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},
{
"id": "jvasp-99619",
"created_at": "2022-09-04T14:36:31.265080Z",
"updated_at": "2022-09-04T14:36:31.265108Z",
"structure_string": "La2 Mn1 Fe1 Se2 O3\n1.0\n4.075725 -0.000377 0.000129\n2.038142 8.999934 1.993034\n-0.000050 -0.000063 3.986068\nLa Mn Fe Se O\n2 1 1 2 3\ndirect\n0.680101 0.639749 0.680066 La\n0.319732 0.360274 0.319759 La\n0.000066 -0.000008 0.500063 Mn\n0.500055 -0.000005 0.000061 Fe\n0.091417 0.817248 0.091408 Se\n0.908641 0.182748 0.908651 Se\n0.500072 -0.000029 0.500068 O\n0.751575 0.496760 0.251589 O\n0.248335 0.503262 0.748334 O\n",
"nsites": 9,
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],
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"density_atomic": 0.06155211647260707,
"volume": 146.21755539479017,
"volume_molar": 9.783807779672486,
"formula_full": "La2 Mn1 Fe1 Se2 O3",
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},
{
"id": "jvasp-96827",
"created_at": "2022-09-04T14:36:22.384017Z",
"updated_at": "2022-09-04T14:36:22.384044Z",
"structure_string": "Sr4 Ni2 Se4 Cl4 O12\n1.0\n5.377904 0.000000 -0.267356\n0.000000 6.447730 0.000000\n-0.076511 0.000000 12.153205\nSr Ni Se Cl O\n4 2 4 4 12\ndirect\n0.485394 0.802718 0.265248 Sr\n0.514605 0.197282 0.734752 Sr\n0.014605 0.302718 0.234752 Sr\n0.985394 0.697282 0.765248 Sr\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.507818 0.261247 0.429821 Se\n0.007818 0.238753 0.929821 Se\n0.992181 0.761247 0.070179 Se\n0.492182 0.738753 0.570179 Se\n0.952544 0.676932 0.397511 Cl\n0.047456 0.323068 0.602489 Cl\n0.452544 0.823068 0.897512 Cl\n0.547455 0.176932 0.102488 Cl\n0.243186 0.874882 0.621829 O\n0.256814 0.374882 0.878171 O\n0.279110 0.073686 0.395657 O\n0.937950 0.068006 0.825926 O\n0.743186 0.625118 0.121829 O\n0.779110 0.426314 0.895657 O\n0.562049 0.568006 0.674074 O\n0.437950 0.431994 0.325926 O\n0.062050 0.931994 0.174074 O\n0.220890 0.573686 0.104343 O\n0.756813 0.125118 0.378171 O\n0.720890 0.926314 0.604343 O\n",
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{
"id": "jvasp-86626",
"created_at": "2022-09-04T14:36:18.444100Z",
"updated_at": "2022-09-04T14:36:18.444119Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.626055 0.004443 -0.028490\n-2.800996 4.923245 -2.129153\n-0.012480 -0.033934 7.320560\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637338 0.236744 0.317790 Cr\n0.362663 0.763257 0.682210 Cr\n0.000000 0.000000 0.500000 Ag\n0.240193 0.490953 0.955677 H\n0.702708 0.436454 0.800378 H\n0.759807 0.509048 0.044324 H\n0.297292 0.563547 0.199623 H\n0.167363 0.918448 0.742528 O\n0.779378 0.580335 0.938814 O\n0.220622 0.419666 0.061187 O\n0.608387 0.298043 0.548987 O\n0.832637 0.081553 0.257473 O\n0.677713 0.966965 0.828898 O\n0.322288 0.033036 0.171103 O\n0.211403 0.475646 0.712303 O\n0.788597 0.524355 0.287698 O\n0.391614 0.701958 0.451014 O\n",
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{
"id": "jvasp-95448",
"created_at": "2022-09-04T14:36:31.208809Z",
"updated_at": "2022-09-04T14:36:31.208834Z",
"structure_string": "Na4 Sr2 Al8 Si8 O32\n1.0\n7.750054 -0.000011 -3.357913\n-2.012492 8.569357 -4.644837\n0.018380 0.005247 10.665006\nNa Sr Al Si O\n4 2 8 8 32\ndirect\n0.364328 0.082991 0.808449 Na\n0.864327 0.225459 0.808448 Na\n0.944128 0.582996 0.808454 Na\n0.444129 0.725458 0.808456 Na\n0.654255 0.154263 0.308525 Sr\n0.154255 0.654264 0.308525 Sr\n0.633051 0.370056 0.126686 Al\n0.133051 0.256629 0.126686 Al\n0.533826 0.356347 0.621875 Al\n0.033827 0.765527 0.621875 Al\n0.493623 0.756631 0.126684 Al\n0.088050 0.265525 0.621874 Al\n0.993622 0.870054 0.126684 Al\n0.588050 0.856350 0.621874 Al\n0.322429 0.044608 0.491490 Si\n0.169065 0.446890 0.491495 Si\n0.669065 0.544606 0.491495 Si\n0.822430 0.946882 0.491490 Si\n0.261261 0.447487 0.996466 Si\n0.735201 0.548979 0.996468 Si\n0.761259 0.048980 0.996466 Si\n0.235201 0.947490 0.996468 Si\n0.473327 0.150903 0.493083 O\n0.642865 0.171730 0.059515 O\n0.787594 0.483064 0.119986 O\n0.258469 0.165817 0.620700 O\n0.362242 0.454888 0.620698 O\n0.418780 0.354151 0.992009 O\n0.573229 0.637860 0.992017 O\n0.160989 0.934670 0.315795 O\n0.519770 0.650905 0.493088 O\n0.916648 0.671729 0.059518 O\n0.689500 0.407379 0.816261 O\n0.189499 0.908883 0.816261 O\n0.918779 0.137857 0.992009 O\n0.655893 0.420319 0.550320 O\n0.142865 0.387786 0.059515 O\n0.894431 0.129992 0.550313 O\n0.073229 0.854157 0.992016 O\n0.126757 0.408882 0.816259 O\n0.416648 0.887789 0.059517 O\n0.862242 0.665810 0.620698 O\n0.660988 0.881127 0.315795 O\n0.154803 0.381133 0.315796 O\n0.654802 0.434663 0.315796 O\n0.758469 0.954884 0.620701 O\n0.019770 0.342183 0.493088 O\n0.332391 0.636919 0.119985 O\n0.973326 0.842181 0.493083 O\n0.626757 0.907378 0.816259 O\n0.155893 0.630001 0.550320 O\n0.394432 0.920321 0.550313 O\n0.287594 0.136922 0.119986 O\n0.832390 0.983067 0.119986 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si-Sr",
"density": 2.8564877199955516,
"density_atomic": 0.07615847457067962,
"volume": 709.0478151566018,
"volume_molar": 7.907381015636145,
"formula_full": "Na4 Sr2 Al8 Si8 O32",
"formula_reduced": "Na2SrAl4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy_above_hull": 2.538275404074074,
"spacegroup": 45
}
]
}