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{
"id": "jvasp-21266",
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{
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"structure_string": "Zn4 Sb2 W2 O12\n1.0\n0.000000 5.423247 -0.111601\n5.461467 0.000000 0.000000\n0.000000 -5.074001 -8.072737\nZn Sb W O\n4 2 2 12\ndirect\n0.286292 0.989111 0.256742 Zn\n0.713708 0.489111 0.243258 Zn\n0.713709 0.010889 0.743258 Zn\n0.286293 0.510889 0.756743 Zn\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.667096 0.130266 0.283741 O\n0.332905 0.630267 0.216259 O\n0.733970 0.645337 0.055537 O\n0.266031 0.145337 0.444463 O\n0.266031 0.354663 0.944463 O\n0.968610 0.196437 0.096166 O\n0.031391 0.803563 0.903834 O\n0.968610 0.303563 0.596167 O\n0.332905 0.869734 0.716259 O\n0.031391 0.696438 0.403834 O\n0.733970 0.854663 0.555538 O\n0.667096 0.369734 0.783741 O\n",
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},
{
"id": "jvasp-59408",
"created_at": "2022-09-04T14:38:11.062938Z",
"updated_at": "2022-09-04T14:38:11.062958Z",
"structure_string": "Zn4 Sb4 As4 O20\n1.0\n0.000000 7.622489 -0.000369\n7.632671 0.000000 0.000000\n0.000000 -0.000599 -8.703985\nZn Sb As O\n4 4 4 20\ndirect\n0.928926 0.419608 0.845678 Zn\n0.571073 0.580390 0.345677 Zn\n0.428927 0.080390 0.654324 Zn\n0.071074 0.919608 0.154323 Zn\n0.036902 0.518629 0.510109 Sb\n0.463097 0.481373 0.010099 Sb\n0.536903 0.981373 -0.010099 Sb\n0.963098 0.018629 0.489892 Sb\n0.349890 0.183477 0.323756 As\n0.150112 0.816523 0.823759 As\n0.650110 0.683477 0.676245 As\n0.849888 0.316523 0.176242 As\n0.108305 0.606578 0.761235 O\n0.573846 0.661289 0.139805 O\n0.926158 0.338701 0.639807 O\n0.318911 0.050481 0.164536 O\n0.181083 0.949514 0.664535 O\n0.818917 0.449514 0.335465 O\n0.681089 0.550480 0.835464 O\n0.391694 0.393419 0.261223 O\n0.891695 0.106578 0.238766 O\n0.160452 0.206311 0.433483 O\n0.507822 0.106157 0.445983 O\n0.992178 0.893847 0.945975 O\n0.007822 0.393847 0.054025 O\n0.492178 0.606157 0.554017 O\n0.426154 0.161289 0.860195 O\n0.339556 0.793690 0.933483 O\n0.660444 0.293690 0.066517 O\n0.839548 0.706310 0.566518 O\n0.608306 0.893419 0.738778 O\n0.073842 0.838701 0.360194 O\n",
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{
"id": "jvasp-116909",
"created_at": "2022-09-04T14:38:51.497798Z",
"updated_at": "2022-09-04T14:38:51.497824Z",
"structure_string": "Zn4 Sb4 O10\n1.0\n3.233428 0.000000 0.000000\n0.000000 8.764379 0.000000\n-0.000000 0.000000 8.492494\nZn Sb O\n4 4 10\ndirect\n0.500000 0.507428 0.312849 Zn\n0.500000 0.492572 0.687151 Zn\n0.500000 0.007428 0.187151 Zn\n0.500000 0.992573 0.812848 Zn\n-0.000000 0.713169 0.030469 Sb\n-0.000000 0.286831 0.969530 Sb\n-0.000000 0.786831 0.530469 Sb\n-0.000000 0.213169 0.469530 Sb\n0.500000 0.774344 0.172503 O\n-0.000000 0.026072 0.331266 O\n0.500000 0.274344 0.327497 O\n0.500000 0.725656 0.672503 O\n0.000000 0.000000 0.000000 O\n-0.000000 0.473928 0.831266 O\n-0.000000 0.973928 0.668733 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.526072 0.168734 O\n0.500000 0.225656 0.827497 O\n",
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},
{
"id": "jvasp-9565",
"created_at": "2022-09-04T14:37:14.703263Z",
"updated_at": "2022-09-04T14:37:14.703292Z",
"structure_string": "Zn4 Sb4 O10\n1.0\n3.326077 0.003792 0.313476\n-0.005070 9.429310 -0.060379\n0.884001 0.054268 8.408409\nZn Sb O\n4 4 10\ndirect\n0.536326 0.035547 0.177695 Zn\n0.211895 -0.030055 0.827297 Zn\n0.463680 0.535545 0.322302 Zn\n0.788117 0.469950 0.672703 Zn\n-0.112419 0.840515 0.475604 Sb\n0.367284 0.208541 0.514154 Sb\n-0.367286 0.708540 0.985851 Sb\n0.112420 0.340514 0.024391 Sb\n0.448992 0.749340 0.352094 O\n0.025642 0.491657 0.198315 O\n0.550985 0.249338 0.147904 O\n0.206038 0.741548 0.839061 O\n0.351203 0.462255 0.546558 O\n0.326795 0.000657 0.595875 O\n-0.326790 0.500654 0.904127 O\n-0.351199 0.962250 -0.046559 O\n-0.025639 0.991662 0.301684 O\n0.793967 0.241548 0.660944 O\n",
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{
"id": "jvasp-19357",
"created_at": "2022-09-04T14:38:27.343732Z",
"updated_at": "2022-09-04T14:38:27.343752Z",
"structure_string": "Zn4 Sb4 O12\n1.0\n0.000000 5.475995 0.003177\n8.051230 0.000000 0.000000\n0.000000 -0.164495 -5.538461\nZn Sb O\n4 4 12\ndirect\n0.524038 0.750000 0.504904 Zn\n0.475960 0.250000 0.495096 Zn\n0.013574 0.750000 0.970233 Zn\n0.986425 0.250000 0.029766 Zn\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.351640 0.570493 0.311477 O\n0.873047 0.750000 0.628455 O\n0.648358 0.070493 0.688523 O\n0.608417 0.250000 0.134796 O\n0.820997 0.928143 0.136704 O\n0.179001 0.071857 0.863295 O\n0.820997 0.571857 0.136704 O\n0.351640 0.929507 0.311477 O\n0.391582 0.750000 0.865203 O\n0.648358 0.429507 0.688523 O\n0.179001 0.428143 0.863295 O\n0.126951 0.250000 0.371544 O\n",
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},
{
"id": "jvasp-30686",
"created_at": "2022-09-04T14:38:35.276735Z",
"updated_at": "2022-09-04T14:38:35.276760Z",
"structure_string": "Zn4 Sb8 O16\n1.0\n3.114211 -0.000001 -0.000000\n-0.000004 9.935940 -0.000014\n0.000001 0.000031 12.746402\nZn Sb O\n4 8 16\ndirect\n0.749999 0.176080 0.335183 Zn\n0.250000 0.823920 0.664818 Zn\n0.750002 0.676079 0.164817 Zn\n0.250000 0.323921 0.835183 Zn\n0.249999 0.010754 0.857287 Sb\n0.749998 -0.010753 0.142712 Sb\n0.749999 0.489245 0.357288 Sb\n0.249998 0.510754 0.642713 Sb\n0.250001 0.875079 0.411674 Sb\n0.749999 0.124922 0.588326 Sb\n0.250001 0.375078 0.088326 Sb\n0.750001 0.624921 0.911673 Sb\n0.250001 0.577966 0.064144 O\n0.250000 0.116331 0.217777 O\n0.750000 0.883669 0.782224 O\n0.750001 0.922035 0.564146 O\n0.249998 0.077964 0.435854 O\n0.749999 0.422034 0.935856 O\n0.750000 0.412497 0.194949 O\n0.749998 0.165164 0.864174 O\n0.750001 0.912496 0.305051 O\n0.249999 0.087503 0.694949 O\n0.750001 0.665166 0.635826 O\n0.249999 0.334834 0.364174 O\n0.249999 0.616333 0.282223 O\n0.250001 0.834835 0.135826 O\n0.250000 0.587503 0.805051 O\n0.750001 0.383667 0.717777 O\n",
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{
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"created_at": "2022-09-04T14:36:55.330639Z",
"updated_at": "2022-09-04T14:36:55.330665Z",
"structure_string": "Zn4 Se4 O12\n1.0\n5.111892 -0.000000 0.000000\n-0.000000 5.941747 0.000000\n0.000000 0.000000 7.729847\nZn Se O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.015694 0.978169 0.750000 Se\n0.515694 0.521832 0.250000 Se\n0.484306 0.478169 0.750000 Se\n0.984306 0.021832 0.250000 Se\n0.820076 0.423754 0.750000 O\n0.320076 0.076246 0.250000 O\n0.864420 0.185904 0.077494 O\n0.364420 0.314097 0.922506 O\n0.635579 0.685904 0.422506 O\n0.364420 0.314097 0.577494 O\n0.135580 0.814097 0.922506 O\n0.635579 0.685904 0.077494 O\n0.179924 0.576247 0.250000 O\n0.864420 0.185904 0.422506 O\n0.135580 0.814097 0.577494 O\n0.679923 0.923754 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:36:14.636174Z",
"updated_at": "2022-09-04T14:36:14.636202Z",
"structure_string": "Zn4 Se4 O16\n1.0\n4.943205 0.000000 0.000000\n0.000000 6.767342 0.000000\n0.000000 0.000000 9.151264\nZn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.527876 0.750000 0.180957 Se\n0.027876 0.250000 0.319043 Se\n0.972123 0.750000 0.680957 Se\n0.472123 0.250000 0.819042 Se\n0.327721 0.458444 0.875017 O\n0.930400 0.750000 0.866036 O\n0.430401 0.250000 0.633963 O\n0.827720 0.541555 0.624983 O\n0.296516 0.750000 0.625396 O\n0.827720 0.958444 0.624983 O\n0.172279 0.458444 0.375017 O\n0.069599 0.250000 0.133963 O\n0.703483 0.250000 0.374603 O\n0.569598 0.750000 0.366037 O\n0.796515 0.250000 0.874603 O\n0.672278 0.541555 0.124983 O\n0.203484 0.750000 0.125396 O\n0.672278 0.958444 0.124983 O\n0.172279 0.041556 0.375017 O\n0.327721 0.041556 0.875017 O\n",
"nsites": 24,
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],
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"formula_full": "Zn4 Se4 O16",
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},
{
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"created_at": "2022-09-04T14:35:53.791232Z",
"updated_at": "2022-09-04T14:35:53.791249Z",
"structure_string": "Zn4 Si2 H4 O10\n1.0\n-4.235699 5.402882 2.563187\n4.235699 -5.402882 2.563187\n4.235699 5.402882 -2.563187\nZn Si H O\n4 2 4 10\ndirect\n0.840535 0.206046 0.042429 Zn\n0.163616 0.798105 0.957571 Zn\n0.840535 0.798105 0.634489 Zn\n0.163616 0.206045 0.365511 Zn\n0.362775 0.508832 0.853944 Si\n0.654889 0.508832 0.146056 Si\n0.651739 0.062076 0.410336 H\n0.651739 0.241403 0.589663 H\n0.179881 0.559970 0.380088 H\n0.179881 0.799794 0.619912 H\n0.597797 0.597797 -0.000000 O\n0.430679 0.796565 0.955474 O\n0.841090 0.475205 0.044526 O\n0.430679 0.475205 0.634114 O\n0.841090 0.796565 0.365886 O\n0.028174 0.192617 0.835557 O\n0.357060 0.192617 0.164443 O\n0.030301 0.338305 0.308004 O\n0.030301 0.722297 0.691996 O\n0.529926 0.029926 0.500000 O\n",
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"spacegroup": 44
},
{
"id": "jvasp-34560",
"created_at": "2022-09-04T14:37:01.233985Z",
"updated_at": "2022-09-04T14:37:01.234010Z",
"structure_string": "Zn4 Si2 O8\n1.0\n5.705440 -0.008154 -1.779644\n-3.089279 4.796714 -1.779644\n0.004455 0.008154 5.976551\nZn Si O\n4 2 8\ndirect\n0.375000 0.278969 0.403970 Zn\n0.875000 0.971030 0.596032 Zn\n0.721031 0.125000 0.096032 Zn\n0.028969 0.624999 0.903969 Zn\n0.500000 0.500000 0.000001 Si\n0.250000 0.749999 0.500000 Si\n0.091385 0.800761 0.676283 O\n0.584898 0.908614 0.709378 O\n0.658615 0.834897 0.209378 O\n0.550762 0.341385 0.176283 O\n0.165103 0.374478 0.823717 O\n0.199238 0.875520 0.290623 O\n0.124479 0.415102 0.323718 O\n0.625521 0.449238 0.790624 O\n",
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{
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"created_at": "2022-09-04T14:38:07.909873Z",
"updated_at": "2022-09-04T14:38:07.909894Z",
"structure_string": "Zn4 Si4 N8\n1.0\n5.074498 0.000000 0.000000\n0.000000 5.283628 0.000000\n0.000000 0.000000 6.305187\nZn Si N\n4 4 8\ndirect\n0.994226 0.916332 0.375303 Zn\n0.494226 0.083668 0.624697 Zn\n0.494226 0.583669 0.875303 Zn\n0.994226 0.416332 0.124697 Zn\n0.493921 0.572705 0.374913 Si\n0.993921 0.427295 0.625087 Si\n0.993921 0.927295 0.874914 Si\n0.493921 0.072705 0.125087 Si\n0.148580 0.555503 0.401427 N\n0.648580 0.444498 0.598573 N\n0.648580 0.944498 0.901428 N\n0.148580 0.055503 0.098573 N\n0.089274 0.607922 0.847943 N\n0.589274 0.392079 0.152057 N\n0.589274 0.892079 0.347943 N\n0.089274 0.107921 0.652058 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Si",
"N"
],
"chemical_system": "N-Si-Zn",
"density": 4.774086831669304,
"density_atomic": 0.09464478576523974,
"volume": 169.05315882574834,
"volume_molar": 6.362886989820581,
"formula_full": "Zn4 Si4 N8",
"formula_reduced": "ZnSiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.737798875,
"spacegroup": 33
}
]
}