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{
"id": "jvasp-112193",
"created_at": "2022-09-04T14:38:45.423499Z",
"updated_at": "2022-09-04T14:38:45.423526Z",
"structure_string": "H36 C24\n1.0\n7.272993 0.013657 2.108200\n1.063728 7.254429 2.819860\n0.007841 0.008439 8.099359\nH C\n36 24\ndirect\n0.482321 0.417797 0.140903 H\n0.499775 0.362070 0.518438 H\n0.500225 0.637930 0.481562 H\n0.454899 0.221621 0.747397 H\n0.545101 0.778380 0.252603 H\n0.144046 0.858088 0.620091 H\n0.855954 0.141912 0.379909 H\n0.307378 0.663944 0.698515 H\n0.692622 0.336056 0.301485 H\n0.019008 0.870094 0.932315 H\n0.162544 0.657726 0.010429 H\n0.837455 0.342274 0.989571 H\n0.261796 0.033059 0.930169 H\n0.738204 0.966942 0.069831 H\n0.414093 0.822386 0.980691 H\n0.585907 0.177614 0.019308 H\n0.863020 0.612536 0.210422 H\n0.136980 0.387465 0.789578 H\n0.980991 0.129907 0.067685 H\n0.172588 0.511954 0.554571 H\n0.827412 0.488046 0.445429 H\n0.517679 0.582204 0.859097 H\n0.285493 0.457118 0.308317 H\n0.714507 0.542882 0.691683 H\n0.707941 0.689976 -0.007872 H\n0.092552 0.357375 0.171582 H\n0.907448 0.642626 0.828418 H\n0.292059 0.310024 0.007871 H\n0.658181 0.009129 0.788781 H\n0.150455 0.044149 0.377254 H\n0.849545 0.955852 0.622746 H\n0.057439 0.267768 0.506958 H\n0.942561 0.732233 0.493042 H\n0.046255 0.134370 0.736856 H\n0.341818 0.990872 0.211219 H\n0.953744 0.865631 0.263144 H\n0.803804 0.625124 0.346277 C\n0.400217 0.278276 0.623573 C\n0.599783 0.721725 0.376427 C\n0.385491 0.927792 0.688677 C\n0.758174 0.200226 0.289587 C\n0.241826 0.799774 0.710413 C\n0.160638 0.795510 0.909575 C\n0.196196 0.374877 0.653723 C\n0.839362 0.204491 0.090425 C\n0.614509 0.072209 0.311323 C\n0.867548 0.779620 0.382895 C\n0.638605 0.642116 0.762986 C\n0.659080 0.870573 0.431785 C\n0.340920 0.129428 0.568215 C\n0.724712 0.906369 0.719823 C\n0.275288 0.093632 0.280177 C\n0.761268 0.706470 0.847249 C\n0.238732 0.293531 0.152751 C\n0.361394 0.357884 0.237014 C\n0.592221 0.846095 0.637119 C\n0.407778 0.153906 0.362881 C\n0.313139 0.904175 0.897082 C\n0.132451 0.220381 0.617105 C\n0.686861 0.095825 0.102918 C\n",
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{
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"created_at": "2022-09-04T14:38:45.451401Z",
"updated_at": "2022-09-04T14:38:45.451416Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.657554 0.049959 0.537219\n1.016494 5.790771 2.552548\n-0.431153 -0.173825 7.206505\nMo H O\n2 4 8\ndirect\n0.229099 0.148256 0.791079 Mo\n0.785999 0.839530 0.206431 Mo\n0.482243 0.230551 0.317820 H\n0.532832 0.757225 0.679679 H\n0.227423 0.662654 0.836681 H\n0.787617 0.325128 0.160806 H\n0.255055 0.240082 0.537315 O\n0.760053 0.747732 0.460195 O\n0.261249 0.930359 0.130889 O\n0.753841 0.057402 0.866630 O\n0.117943 0.398158 0.837635 O\n0.897130 0.589606 0.159910 O\n0.375470 0.782563 0.790684 O\n0.639568 0.205220 0.206803 O\n",
"nsites": 14,
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"density_atomic": 0.09027456471979882,
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{
"id": "jvasp-112202",
"created_at": "2022-09-04T14:38:45.572543Z",
"updated_at": "2022-09-04T14:38:45.572572Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.493628 0.122147 1.562128\n0.488003 5.774428 2.247119\n0.124896 -0.029411 6.539599\nSn H C F\n2 8 4 4\ndirect\n0.698331 0.496390 0.463159 Sn\n0.936795 -0.002703 0.937927 Sn\n0.012761 0.652294 0.766593 H\n0.622271 0.841327 0.634590 H\n0.503083 0.586728 0.862281 H\n0.131952 0.906874 0.538872 H\n0.539630 0.145695 0.400048 H\n0.115722 0.091047 0.230283 H\n0.095442 0.347949 0.001121 H\n0.519322 0.402586 0.170879 H\n0.479502 0.701507 0.695933 C\n0.155551 0.792107 0.705219 C\n0.666435 0.286556 0.271003 C\n0.968627 0.207084 0.130150 C\n0.561993 0.831883 0.185789 F\n0.573615 0.153028 0.793872 F\n0.073200 0.661695 0.215397 F\n0.061457 0.340518 0.607307 F\n",
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{
"id": "jvasp-112981",
"created_at": "2022-09-04T14:38:45.649547Z",
"updated_at": "2022-09-04T14:38:45.649576Z",
"structure_string": "Tb4 Mo4 Br4 O16\n1.0\n6.573063 -0.040206 -2.042257\n-0.991786 6.903335 -1.882414\n-0.019414 0.086997 10.922930\nTb Mo Br O\n4 4 4 16\ndirect\n0.646117 0.124813 0.732702 Tb\n0.353882 0.875188 0.267298 Tb\n0.389295 0.655682 0.766986 Tb\n0.610704 0.344318 0.233014 Tb\n0.732353 0.811620 0.132740 Mo\n0.267647 0.188381 0.867260 Mo\n0.776875 0.598946 0.627888 Mo\n0.223125 0.401055 0.372112 Mo\n0.814467 0.290705 0.022659 Br\n0.185533 0.709296 0.977341 Br\n0.743128 0.014865 0.481515 Br\n0.256872 0.985136 0.518485 Br\n0.328932 0.486550 0.548283 O\n0.671067 0.513451 0.451717 O\n0.275760 0.582235 0.299045 O\n0.724239 0.417766 0.700955 O\n0.956673 0.340394 0.330523 O\n0.043326 0.659606 0.669477 O\n0.600948 0.014457 0.176110 O\n0.329599 0.274319 0.041580 O\n0.377827 0.351993 0.797469 O\n0.622173 0.648007 0.202531 O\n-0.000099 0.130803 0.793496 O\n0.000099 0.869199 0.206505 O\n0.655906 0.796285 0.701531 O\n0.670401 0.725682 0.958420 O\n0.399051 0.985544 0.823890 O\n0.344093 0.203716 0.298469 O\n",
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"density_atomic": 0.05643097567498481,
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{
"id": "jvasp-116801",
"created_at": "2022-09-04T14:38:45.726238Z",
"updated_at": "2022-09-04T14:38:45.726267Z",
"structure_string": "Pr4 B4 Mo2 O18\n1.0\n5.163476 -0.017445 1.264555\n1.636573 6.606216 1.868033\n-0.005225 -0.017722 10.608445\nPr B Mo O\n4 4 2 18\ndirect\n0.844844 0.794832 0.952547 Pr\n0.370184 0.079547 0.685312 Pr\n0.629817 0.920453 0.314688 Pr\n0.155157 0.205168 0.047453 Pr\n0.739245 0.249084 0.843099 B\n0.457549 0.589469 0.862286 B\n0.542452 0.410531 0.137714 B\n0.260756 0.750916 0.156900 B\n0.966560 0.291067 0.418692 Mo\n0.033441 0.708933 0.581307 Mo\n0.310000 0.185080 0.442448 O\n0.475549 0.782688 0.855718 O\n0.691732 0.458332 0.813330 O\n0.145751 0.443870 0.622778 O\n0.546495 0.144710 0.859760 O\n0.009024 0.863505 0.134800 O\n0.690001 0.814920 0.557552 O\n0.230460 0.791693 0.428904 O\n0.767071 0.475308 0.076940 O\n0.990977 0.136495 0.865199 O\n0.232930 0.524692 0.923059 O\n0.453506 0.855290 0.140240 O\n0.769541 0.208307 0.571095 O\n0.524452 0.217312 0.144282 O\n0.079487 0.828355 0.701112 O\n0.920514 0.171645 0.298887 O\n0.854250 0.556130 0.377221 O\n0.308269 0.541669 0.186669 O\n",
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{
"id": "jvasp-112177",
"created_at": "2022-09-04T14:38:45.747134Z",
"updated_at": "2022-09-04T14:38:45.747158Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n4.012770 0.021575 0.354857\n0.872381 3.946863 0.250130\n0.874662 -0.216009 10.245914\nCd H C O\n1 8 6 4\ndirect\n0.239203 0.253113 0.793606 Cd\n0.536451 0.055873 0.492640 H\n-0.005049 -0.053555 0.457637 H\n0.514905 0.531472 0.376673 H\n0.507389 0.077012 0.246017 H\n0.483182 0.560022 0.129536 H\n-0.058308 0.450347 0.094627 H\n-0.029211 0.429305 0.341207 H\n0.963272 -0.025161 0.210574 H\n0.704088 0.875598 0.985246 C\n0.717521 0.662925 0.111016 C\n0.733494 0.864095 0.230861 C\n0.774442 0.630728 0.601972 C\n0.760703 0.843398 0.476209 C\n0.744679 0.642221 0.356375 C\n0.446509 0.124562 0.982699 O\n0.032154 0.381861 0.604464 O\n0.529692 0.702281 0.700356 O\n0.949003 0.803962 0.886918 O\n",
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"volume_molar": 5.103291206097134,
"formula_full": "Cd1 H8 C6 O4",
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{
"id": "jvasp-112176",
"created_at": "2022-09-04T14:38:45.984841Z",
"updated_at": "2022-09-04T14:38:45.984873Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.717754 0.118743 0.379725\n1.427753 4.346905 0.533581\n0.311841 0.109895 10.403377\nCd H C O\n1 8 6 4\ndirect\n0.721121 0.228993 0.798208 Cd\n0.565970 0.502592 0.484490 H\n0.185948 0.370072 0.483139 H\n0.212072 0.013952 0.362132 H\n0.625730 0.564079 0.234516 H\n0.256275 0.087910 0.113276 H\n0.876294 0.955329 0.111939 H\n0.816600 0.893913 0.361888 H\n0.230292 0.443993 0.234287 H\n0.362938 0.739864 0.985493 C\n0.189771 0.873083 0.114024 C\n0.311276 0.651272 0.235674 C\n0.079323 0.718098 0.610927 C\n0.252496 0.584876 0.482395 C\n0.131050 0.806691 0.360741 C\n0.542656 0.449808 0.986550 O\n0.899607 0.008154 0.609874 O\n0.122118 0.530874 0.716142 O\n0.320136 0.927085 0.880277 O\n",
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"structure_string": "Ba6 Al6 N10\n1.0\n5.814791 -0.005311 -1.126054\n-1.366943 7.081934 -2.452147\n0.000530 -0.001839 8.845824\nBa Al N\n6 6 10\ndirect\n0.807221 0.426174 0.607980 Ba\n0.192780 0.573825 0.392020 Ba\n0.665456 0.855310 0.881161 Ba\n0.334544 0.144689 0.118838 Ba\n0.662484 0.658320 0.216270 Ba\n0.337516 0.341680 0.783730 Ba\n0.900210 0.107687 0.292092 Al\n0.302401 0.029434 0.419331 Al\n0.099790 0.892312 0.707907 Al\n0.085067 0.680423 0.022886 Al\n0.914933 0.319576 0.977114 Al\n0.697599 0.970566 0.580669 Al\n0.187792 0.780250 0.868755 N\n0.936520 0.111234 0.781690 N\n0.063480 0.888766 0.218309 N\n0.819971 0.744670 0.545346 N\n0.180029 0.255329 0.454653 N\n0.781599 0.515705 0.921410 N\n0.218401 0.484294 0.078589 N\n0.369368 0.953338 0.610602 N\n0.630632 0.046662 0.389398 N\n0.812208 0.219749 0.131245 N\n",
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{
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"created_at": "2022-09-04T14:38:45.848390Z",
"updated_at": "2022-09-04T14:38:45.848423Z",
"structure_string": "Li3 V2 Fe3 O10\n1.0\n4.779925 -0.213957 1.424770\n0.440525 4.614422 1.572529\n0.017264 0.278549 7.546581\nLi V Fe O\n3 2 3 10\ndirect\n0.505641 0.785864 0.407446 Li\n-0.000001 0.500000 0.500000 Li\n0.494358 0.214135 0.592555 Li\n-0.017339 0.838312 0.707961 V\n0.017337 0.161688 0.292039 V\n0.500001 -0.000000 0.000000 Fe\n0.990586 0.310750 0.893522 Fe\n0.009413 0.689249 0.106478 Fe\n0.234664 0.365030 0.043380 O\n0.773122 0.210429 0.754047 O\n0.769188 0.449049 0.342855 O\n0.230811 0.550950 0.657145 O\n0.206644 0.966525 0.858826 O\n0.765335 0.634969 0.956620 O\n0.774406 0.868156 0.544169 O\n0.225593 0.131843 0.455831 O\n0.226878 0.789570 0.245953 O\n0.793355 0.033474 0.141174 O\n",
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"formula_full": "Li3 V2 Fe3 O10",
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"created_at": "2022-09-04T14:38:45.929073Z",
"updated_at": "2022-09-04T14:38:45.929095Z",
"structure_string": "W2 O2 F8\n1.0\n4.911914 -0.298657 -0.430474\n-1.248050 5.499767 -1.187161\n-0.186984 0.100811 6.388231\nW O F\n2 2 8\ndirect\n0.850123 0.244697 0.775971 W\n0.149877 0.755303 0.224030 W\n0.603273 -0.034202 0.714386 O\n0.396727 0.034202 0.285614 O\n0.172863 0.163351 0.891105 F\n0.177762 0.639166 0.920519 F\n0.628237 0.449491 0.712696 F\n0.995166 0.256928 0.520705 F\n0.004834 0.743071 0.479295 F\n0.371763 0.550509 0.287304 F\n0.822239 0.360834 0.079481 F\n0.827137 0.836648 0.108895 F\n",
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"created_at": "2022-09-04T14:38:45.933164Z",
"updated_at": "2022-09-04T14:38:45.933184Z",
"structure_string": "Sr6 Os6 N10\n1.0\n5.742002 0.017095 -1.542327\n-0.962355 6.609628 -2.517443\n-0.001609 0.013307 9.532106\nSr Os N\n6 6 10\ndirect\n0.820463 0.422961 0.618312 Sr\n0.179536 0.577041 0.381688 Sr\n0.659579 0.866702 0.893095 Sr\n0.340419 0.133299 0.106906 Sr\n0.663797 0.689675 0.211710 Sr\n0.336202 0.310326 0.788291 Sr\n0.903645 0.127767 0.291929 Os\n0.352043 0.088008 0.413551 Os\n0.096354 0.872235 0.708072 Os\n0.119045 0.676128 0.031469 Os\n0.880954 0.323874 0.968532 Os\n0.647956 0.911993 0.586449 Os\n0.129274 0.757628 0.864992 N\n0.898297 0.105949 0.780786 N\n0.101701 0.894053 0.219215 N\n0.826463 0.701452 0.497549 N\n0.173536 0.298550 0.502451 N\n0.728656 0.540679 0.922467 N\n0.271343 0.459323 0.077533 N\n0.361658 0.902670 0.642984 N\n0.638340 0.097331 0.357017 N\n0.870725 0.242374 0.135008 N\n",
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"nelements": 3,
"elements": [
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"Os",
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],
"chemical_system": "N-Os-Sr",
"density": 8.286957163336531,
"density_atomic": 0.060753372300007685,
"volume": 362.1198160220847,
"volume_molar": 9.912438654864989,
"formula_full": "Sr6 Os6 N10",
"formula_reduced": "Sr3Os3N5",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 4.59234547090909,
"spacegroup": 2
},
{
"id": "jvasp-112997",
"created_at": "2022-09-04T14:38:46.014560Z",
"updated_at": "2022-09-04T14:38:46.014590Z",
"structure_string": "Y6 Rh1 I10\n1.0\n7.559540 -0.027024 -0.940423\n-2.851130 8.671102 -2.866104\n-0.008835 -0.037080 9.588477\nY Rh I\n6 1 10\ndirect\n0.526366 0.210553 0.412188 Y\n0.473633 0.789448 0.587813 Y\n0.143766 0.370504 0.330838 Y\n0.856233 0.629497 0.669163 Y\n0.613069 0.537952 0.255529 Y\n0.386931 0.462049 0.744472 Y\n0.500000 0.500000 0.500001 Rh\n0.950966 0.311783 0.594043 I\n0.049033 0.688217 0.405958 I\n0.290352 0.769047 0.859230 I\n0.709648 0.230953 0.140772 I\n0.866433 0.964200 0.777381 I\n0.229265 0.409882 0.031914 I\n0.411291 0.127018 0.685312 I\n0.133567 0.035800 0.222620 I\n0.770735 0.590118 0.968087 I\n0.588708 0.872982 0.314689 I\n",
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"elements": [
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],
"chemical_system": "I-Rh-Y",
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"density_atomic": 0.027121631247451292,
"volume": 626.8059559137891,
"volume_molar": 22.204198210112896,
"formula_full": "Y6 Rh1 I10",
"formula_reduced": "Y6RhI10",
"formula_anonymous": "AB6C10",
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"spacegroup": 2
}
]
}