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{
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{
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{
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"structure_string": "Sr10 V4 N12\n1.0\n6.046044 0.008323 -1.039587\n-3.562041 5.503886 -0.000000\n-0.027232 -0.017624 13.677407\nSr V N\n10 4 12\ndirect\n0.137889 0.809617 0.997993 Sr\n0.862112 0.671728 0.502007 Sr\n0.862111 0.190384 0.002007 Sr\n0.137889 0.328273 0.497993 Sr\n0.315672 0.068737 0.718027 Sr\n0.684329 0.753064 0.781973 Sr\n0.684328 0.931264 0.281973 Sr\n0.315672 0.246937 0.218027 Sr\n0.000001 0.381839 0.750000 Sr\n0.000001 0.618162 0.250000 Sr\n0.551085 0.639772 0.073789 V\n0.448915 0.088687 0.426210 V\n0.551086 0.911314 0.573790 V\n0.448915 0.360229 0.926211 V\n0.452840 0.790287 0.433949 N\n0.881293 0.991605 0.628374 N\n0.118708 0.110312 0.871627 N\n0.118707 0.008396 0.371626 N\n0.881293 0.889689 0.128373 N\n0.298992 0.697113 0.641763 N\n0.701009 0.398122 0.858237 N\n0.701008 0.302888 0.358237 N\n0.298992 0.601879 0.141763 N\n0.547161 0.209714 0.566051 N\n0.452840 0.662555 0.933949 N\n0.547161 0.337446 0.066051 N\n",
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{
"id": "jvasp-85219",
"created_at": "2022-09-04T14:37:08.247868Z",
"updated_at": "2022-09-04T14:37:08.247900Z",
"structure_string": "La5 B2 N6\n1.0\n3.699512 -0.000000 0.000000\n-1.849757 6.049615 -1.711583\n0.000000 0.030416 9.053317\nLa B N\n5 2 6\ndirect\n0.374822 0.749645 0.626730 La\n0.691712 0.383427 0.818360 La\n0.000000 0.000000 0.000000 La\n0.308287 0.616574 0.181641 La\n0.625178 0.250356 0.373271 La\n0.945516 0.891036 0.411197 B\n0.054483 0.108965 0.588804 B\n0.974227 0.948456 0.263616 N\n0.656308 0.312616 0.079484 N\n0.170661 0.341323 0.582723 N\n0.025772 0.051545 0.736385 N\n0.343691 0.687385 0.920517 N\n0.829339 0.658678 0.417278 N\n",
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{
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"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-119684",
"created_at": "2022-09-04T14:38:50.391350Z",
"updated_at": "2022-09-04T14:38:50.391373Z",
"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-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-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-54936",
"created_at": "2022-09-04T14:38:30.205530Z",
"updated_at": "2022-09-04T14:38:30.205544Z",
"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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{
"id": "jvasp-27531",
"created_at": "2022-09-04T14:38:33.588920Z",
"updated_at": "2022-09-04T14:38:33.588945Z",
"structure_string": "Ca10 Al4 Sb12\n1.0\n4.478103 0.000000 0.000000\n0.000000 12.044961 -0.000000\n0.000000 0.000000 14.090585\nCa Al Sb\n10 4 12\ndirect\n0.500000 0.091801 0.746965 Ca\n0.500000 0.408199 0.246965 Ca\n0.500000 0.326343 0.513101 Ca\n0.500000 0.908199 0.253035 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.173657 0.013101 Ca\n0.500000 0.826343 0.986899 Ca\n0.500000 0.673657 0.486899 Ca\n0.500000 0.591801 0.753035 Ca\n0.000000 0.331711 0.712430 Al\n0.000000 0.668289 0.287570 Al\n0.000000 0.168289 0.212430 Al\n0.000000 0.831711 0.787570 Al\n0.000000 0.026644 0.899224 Sb\n0.000000 0.844259 0.406685 Sb\n0.000000 0.155741 0.593315 Sb\n0.000000 0.655741 0.906685 Sb\n0.000000 0.344259 0.093315 Sb\n0.500000 0.338099 0.823223 Sb\n0.500000 0.661901 0.176776 Sb\n0.500000 0.838099 0.676776 Sb\n0.500000 0.161901 0.323223 Sb\n0.000000 0.526644 0.600776 Sb\n0.000000 0.473356 0.399224 Sb\n0.000000 0.973356 0.100776 Sb\n",
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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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"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",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"As"
],
"chemical_system": "As-Sn-Sr",
"density": 4.9053681770994695,
"density_atomic": 0.03413455099937299,
"volume": 761.6915775595697,
"volume_molar": 17.642361137577637,
"formula_full": "Sr10 Sn4 As12",
"formula_reduced": "Sr5(SnAs3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 1.0518919576923074,
"spacegroup": 55
}
]
}