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{
"id": "jvasp-96077",
"created_at": "2022-09-04T14:36:07.481732Z",
"updated_at": "2022-09-04T14:36:07.481772Z",
"structure_string": "K12 Pb4 O10\n1.0\n6.357996 -0.020753 0.664292\n0.109437 7.470440 1.471097\n-0.008186 -0.025274 12.495587\nK Pb O\n12 4 10\ndirect\n0.781015 0.701710 0.124766 K\n0.588796 0.867219 0.625940 K\n0.411204 0.132782 0.374060 K\n0.218985 0.298291 0.875234 K\n0.435440 0.609904 0.364773 K\n0.564561 0.390096 0.635228 K\n0.920242 0.407940 0.384289 K\n0.079759 0.592060 0.615711 K\n0.315826 0.950149 0.122717 K\n0.684174 0.049852 0.877283 K\n0.304481 0.484735 0.123597 K\n0.695519 0.515266 0.876403 K\n0.915370 0.873001 0.355346 Pb\n0.237098 0.788747 0.865368 Pb\n0.762903 0.211254 0.134632 Pb\n0.084631 0.127000 0.644655 Pb\n0.646288 0.946705 0.244271 O\n0.353712 0.053296 0.755729 O\n0.516236 0.243799 0.024111 O\n0.483764 0.756202 0.975889 O\n0.746163 0.673840 0.480771 O\n0.253837 0.326161 0.519229 O\n0.622256 0.385212 0.242835 O\n0.377745 0.614789 0.757165 O\n0.084016 0.693395 0.258013 O\n0.915984 0.306606 0.741987 O\n",
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{
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{
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"structure_string": "Ca10 Si4 N12\n1.0\n5.703359 0.009557 0.872170\n2.506630 5.123009 0.872170\n0.002734 0.001709 12.757650\nCa Si N\n10 4 12\ndirect\n0.805266 0.325322 0.000825 Ca\n0.381656 0.618344 0.250000 Ca\n0.239240 0.067335 0.783947 Ca\n0.618343 0.381657 0.750000 Ca\n0.674678 0.194734 0.499175 Ca\n0.325321 0.805267 0.500825 Ca\n0.067335 0.239241 0.283946 Ca\n0.194733 0.674679 0.999175 Ca\n0.760759 0.932665 0.216054 Ca\n0.932664 0.760760 0.716054 Ca\n0.647601 0.906325 0.923661 Si\n0.906324 0.647603 0.423661 Si\n0.352398 0.093676 0.076339 Si\n0.093675 0.352398 0.576339 Si\n0.657406 0.791443 0.062380 N\n0.691667 0.610051 0.351916 N\n0.014584 0.100846 0.627553 N\n0.791442 0.657407 0.562380 N\n0.100846 0.014585 0.127553 N\n0.308332 0.389950 0.648084 N\n0.208557 0.342594 0.437620 N\n0.899153 0.985416 0.872447 N\n0.610050 0.691668 0.851916 N\n0.342592 0.208558 0.937620 N\n0.985415 0.899155 0.372447 N\n0.389949 0.308333 0.148084 N\n",
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{
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"created_at": "2022-09-04T14:35:50.972868Z",
"updated_at": "2022-09-04T14:35:50.972899Z",
"structure_string": "Yb10 Al4 Sb12\n1.0\n4.423919 0.000000 0.000000\n0.000000 7.335839 -0.000000\n0.000000 -0.000000 22.916654\nYb Al Sb\n10 4 12\ndirect\n0.000000 0.449888 0.910774 Yb\n0.000000 0.266846 0.746958 Yb\n0.000000 0.766846 0.753041 Yb\n0.000000 0.550112 0.089226 Yb\n0.000000 0.949888 0.589226 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.733154 0.253042 Yb\n0.000000 0.050112 0.410774 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.233154 0.246958 Yb\n0.500000 0.315591 0.621405 Al\n0.500000 0.684409 0.378595 Al\n0.500000 0.815591 0.878595 Al\n0.500000 0.184409 0.121405 Al\n0.500000 0.299815 0.004372 Sb\n0.500000 0.799815 0.495628 Sb\n0.000000 0.471337 0.363780 Sb\n0.000000 0.971337 0.136220 Sb\n0.500000 0.511166 0.811865 Sb\n0.500000 0.488834 0.188135 Sb\n0.000000 0.028663 0.863780 Sb\n0.000000 0.528663 0.636220 Sb\n0.500000 0.988834 0.311865 Sb\n0.500000 0.200185 0.504372 Sb\n0.500000 0.011166 0.688135 Sb\n0.500000 0.700185 0.995628 Sb\n",
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{
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"created_at": "2022-09-04T14:35:51.531342Z",
"updated_at": "2022-09-04T14:35:51.531368Z",
"structure_string": "Y6 N2 O5\n1.0\n-4.764208 -0.000561 0.001763\n2.381429 5.404913 0.007178\n-0.002606 -1.117651 -7.501284\nY N O\n6 2 5\ndirect\n0.290632 0.581976 0.859313 Y\n0.564972 0.130664 0.714908 Y\n0.144738 0.290185 0.420151 Y\n0.854520 0.709757 0.576015 Y\n0.708634 0.417965 0.136853 Y\n0.434276 0.869276 0.281257 Y\n0.357039 0.714795 0.572480 N\n0.642216 0.285145 0.423686 N\n0.078727 0.158194 0.699959 O\n0.499609 -0.000029 0.998083 O\n0.771779 0.544253 0.852335 O\n0.920522 0.841748 0.296209 O\n0.227497 0.455688 0.143828 O\n",
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{
"id": "jvasp-61613",
"created_at": "2022-09-04T14:35:59.232263Z",
"updated_at": "2022-09-04T14:35:59.232285Z",
"structure_string": "Sr10 Sn4 As12\n1.0\n4.295550 0.000000 0.000000\n0.000000 12.558507 -0.000000\n0.000000 0.000000 14.119599\nSr Sn As\n10 4 12\ndirect\n0.000000 0.121598 0.755709 Sr\n0.000000 0.878402 0.244291 Sr\n0.000000 0.378402 0.255709 Sr\n0.000000 0.621598 0.744291 Sr\n0.000000 0.368003 0.931403 Sr\n0.000000 0.631998 0.068597 Sr\n0.000000 0.131997 0.431403 Sr\n0.000000 0.868003 0.568597 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.787193 0.894883 Sn\n0.500000 0.212807 0.105117 Sn\n0.500000 0.287193 0.605117 Sn\n0.500000 0.712807 0.394883 Sn\n0.000000 0.129264 0.198197 As\n0.500000 0.075660 0.599157 As\n0.500000 0.924340 0.400843 As\n0.500000 0.424340 0.099157 As\n0.500000 0.575660 0.900843 As\n0.500000 0.168564 0.920135 As\n0.500000 0.831436 0.079865 As\n0.500000 0.331436 0.420135 As\n0.500000 0.668565 0.579865 As\n0.000000 0.370736 0.698197 As\n0.000000 0.629264 0.301803 As\n0.000000 0.870736 0.801803 As\n",
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{
"id": "jvasp-12486",
"created_at": "2022-09-04T14:38:06.183432Z",
"updated_at": "2022-09-04T14:38:06.183446Z",
"structure_string": "Pb5 S2 I6\n1.0\n4.467326 0.000000 -0.000000\n-2.233664 7.180958 -1.013703\n-0.000000 0.005899 14.766325\nPb S I\n5 2 6\ndirect\n0.784663 0.569325 0.238771 Pb\n0.873377 0.746751 0.536624 Pb\n0.126625 0.253250 0.463377 Pb\n0.215338 0.430676 0.761229 Pb\n0.000000 0.000000 0.000000 Pb\n0.719415 0.438829 0.404414 S\n0.280587 0.561171 0.595587 S\n0.362792 0.725583 0.064643 I\n0.572147 0.144292 0.644723 I\n0.119546 0.239092 0.203007 I\n0.637209 0.274417 0.935358 I\n0.427855 0.855709 0.355278 I\n0.880456 0.760909 0.796993 I\n",
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{
"id": "jvasp-119512",
"created_at": "2022-09-04T14:38:51.691731Z",
"updated_at": "2022-09-04T14:38:51.691751Z",
"structure_string": "Ca10 Rh4 N12\n1.0\n5.903544 -0.051268 -1.228674\n-3.647906 5.507141 0.000000\n-0.222819 -0.147594 12.008015\nCa Rh N\n10 4 12\ndirect\n-0.000000 0.394266 0.750000 Ca\n-0.000000 0.605735 0.250000 Ca\n0.118069 0.805898 0.000354 Ca\n0.881929 0.687828 0.499646 Ca\n0.881930 0.194102 -0.000354 Ca\n0.118069 0.312172 0.500355 Ca\n0.331327 0.049492 0.734588 Ca\n0.668672 0.718165 0.765413 Ca\n0.668672 0.950509 0.265413 Ca\n0.331326 0.281835 0.234587 Ca\n0.524895 0.692247 0.035984 Rh\n0.475103 0.167352 0.464017 Rh\n0.524895 0.832648 0.535984 Rh\n0.475103 0.307753 0.964017 Rh\n0.103544 -0.002293 0.374612 N\n0.265310 0.682471 0.628592 N\n0.734688 0.417160 0.871409 N\n0.734688 0.317530 0.371409 N\n0.265310 0.582840 0.128591 N\n0.574434 0.348442 0.607603 N\n0.425564 0.774007 0.892398 N\n0.425564 0.651558 0.392397 N\n0.574434 0.225994 0.107603 N\n0.896455 0.002293 0.625388 N\n0.103544 0.105838 0.874613 N\n0.896454 0.894162 0.125388 N\n",
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{
"id": "jvasp-119684",
"created_at": "2022-09-04T14:38:50.391350Z",
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"structure_string": "Ca10 Pt4 N12\n1.0\n5.919338 0.021669 -1.343186\n-3.936236 5.555638 0.000000\n-0.010486 -0.007430 12.082303\nCa Pt N\n10 4 12\ndirect\n-0.000001 0.379247 0.750000 Ca\n-0.000000 0.620753 0.250000 Ca\n0.114110 0.804692 0.001005 Ca\n0.885890 0.690583 0.498994 Ca\n0.885890 0.195309 0.998994 Ca\n0.114109 0.309417 0.501005 Ca\n0.332614 0.033788 0.734758 Ca\n0.667385 0.701174 0.765241 Ca\n0.667385 0.966213 0.265241 Ca\n0.332614 0.298827 0.234758 Ca\n0.527413 0.709341 0.040448 Pt\n0.472587 0.181928 0.459552 Pt\n0.527413 0.818073 0.540448 Pt\n0.472587 0.290660 0.959551 Pt\n0.088088 0.996725 0.373578 N\n0.255100 0.673015 0.628714 N\n0.744899 0.417916 0.871285 N\n0.744900 0.326985 0.371285 N\n0.255100 0.582084 0.128714 N\n0.580044 0.328115 0.615253 N\n0.419955 0.748071 0.884746 N\n0.419955 0.671885 0.384746 N\n0.580045 0.251930 0.115253 N\n0.911911 0.003276 0.626421 N\n0.088088 0.091364 0.873578 N\n0.911911 0.908636 0.126422 N\n",
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{
"id": "jvasp-120560",
"created_at": "2022-09-04T14:38:51.211918Z",
"updated_at": "2022-09-04T14:38:51.211938Z",
"structure_string": "Ba10 Sn4 N12\n1.0\n6.634779 0.042261 -0.849663\n-4.016894 6.054356 0.000000\n-0.089552 -0.059415 14.638233\nBa Sn N\n10 4 12\ndirect\n0.096004 0.772775 0.991991 Ba\n0.903997 0.676772 0.508009 Ba\n0.903997 0.227225 0.008009 Ba\n0.096003 0.323228 0.491991 Ba\n0.315426 0.069282 0.713211 Ba\n0.684575 0.753857 0.786789 Ba\n0.684575 0.930718 0.286789 Ba\n0.315426 0.246143 0.213211 Ba\n0.000000 0.375269 0.750000 Ba\n0.000001 0.624731 0.250000 Ba\n0.558092 0.664795 0.074944 Sn\n0.441909 0.106703 0.425056 Sn\n0.558092 0.893297 0.574944 Sn\n0.441909 0.335204 0.925056 Sn\n0.392219 0.779308 0.432765 N\n0.902922 0.973946 0.624326 N\n0.097079 0.071025 0.875674 N\n0.097079 0.026053 0.375674 N\n0.902922 0.928975 0.124326 N\n0.288462 0.693719 0.653635 N\n0.711539 0.405257 0.846365 N\n0.711539 0.306281 0.346365 N\n0.288462 0.594742 0.153635 N\n0.607782 0.220692 0.567235 N\n0.392218 0.612909 0.932765 N\n0.607782 0.387090 0.067235 N\n",
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{
"id": "jvasp-31641",
"created_at": "2022-09-04T14:37:07.542170Z",
"updated_at": "2022-09-04T14:37:07.542189Z",
"structure_string": "Sn5 B2 Rh6\n1.0\n3.338120 -5.781793 -0.000000\n3.338120 5.781793 0.000000\n0.000000 0.000000 5.623132\nSn B Rh\n5 2 6\ndirect\n0.595860 0.595860 0.000000 Sn\n0.000000 0.404140 0.000000 Sn\n0.404140 0.000000 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.748681 0.252921 Rh\n0.251319 0.251319 0.747079 Rh\n0.748681 0.000000 0.747079 Rh\n0.000000 0.748681 0.747079 Rh\n0.251319 0.251319 0.252921 Rh\n0.748681 0.000000 0.252921 Rh\n",
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{
"id": "jvasp-42547",
"created_at": "2022-09-04T14:36:10.365500Z",
"updated_at": "2022-09-04T14:36:10.365530Z",
"structure_string": "Li2 Fe5 O5 F7\n1.0\n5.776555 0.028227 0.053096\n-0.936005 5.911708 0.027370\n-0.989841 -1.181900 5.668269\nLi Fe O F\n2 5 5 7\ndirect\n0.863377 0.674621 0.403599 Li\n0.318819 0.600829 0.123344 Li\n0.652755 0.396337 0.841045 Fe\n0.147017 0.352294 0.593149 Fe\n0.629330 0.153261 0.342587 Fe\n0.988569 0.008454 0.025999 Fe\n0.407473 0.887750 0.703770 Fe\n0.841393 0.416923 0.605536 O\n0.393525 0.589845 0.780371 O\n0.961678 0.115266 0.342325 O\n0.399824 0.182551 0.574427 O\n0.681792 0.071716 0.913239 O\n0.132699 0.278896 0.904254 F\n0.159707 0.537453 0.360558 F\n0.566894 0.414246 0.181383 F\n0.064459 0.862759 0.695015 F\n0.596737 0.829466 0.442580 F\n0.873945 0.681800 0.047806 F\n0.319994 0.945543 0.119023 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.325809470791523,
"density_atomic": 0.09780064355995771,
"volume": 194.27275024373282,
"volume_molar": 6.157567620000438,
"formula_full": "Li2 Fe5 O5 F7",
"formula_reduced": "Li2Fe5O5F7",
"formula_anonymous": "A2B5C5D7",
"energy_above_hull": 1.8609819461842108,
"spacegroup": 1
}
]
}