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{
"id": "jvasp-35208",
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{
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{
"id": "jvasp-35189",
"created_at": "2022-09-04T14:38:03.797330Z",
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"structure_string": "Zn8 Si4 O16\n1.0\n4.977014 0.000000 0.000000\n-0.000000 5.063446 0.000000\n0.000000 0.000000 10.443896\nZn Si O\n8 4 16\ndirect\n0.499036 0.051564 0.163799 Zn\n0.999035 0.448437 0.836201 Zn\n0.500963 0.551564 0.336201 Zn\n0.000964 0.948437 0.663799 Zn\n0.500963 0.948437 0.836201 Zn\n0.000964 0.551564 0.163799 Zn\n0.499036 0.448437 0.663799 Zn\n0.999035 0.051564 0.336201 Zn\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.111633 0.453459 0.340838 O\n0.611633 0.046542 0.659163 O\n0.111633 0.046542 0.840838 O\n0.611633 0.453459 0.159162 O\n0.888366 0.546542 0.659163 O\n0.388366 0.953459 0.340838 O\n0.197375 0.291555 0.047482 O\n0.197375 0.208446 0.547482 O\n0.802625 0.791555 0.452518 O\n0.302625 0.708446 0.547482 O\n0.802625 0.708446 0.952518 O\n0.302625 0.791555 0.047482 O\n0.388366 0.546542 0.840838 O\n0.697374 0.291555 0.452518 O\n0.697374 0.208446 0.952518 O\n0.888366 0.953459 0.159162 O\n",
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{
"id": "jvasp-35188",
"created_at": "2022-09-04T14:38:06.802804Z",
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"structure_string": "Zn8 Si4 O16\n1.0\n4.841702 -0.000000 0.000000\n-0.000000 6.080083 0.000000\n0.000000 0.000000 10.369486\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.483465 0.750000 0.780953 Zn\n0.016535 0.750000 0.280953 Zn\n0.516535 0.250000 0.219047 Zn\n0.983465 0.250000 0.719048 Zn\n0.427985 0.250000 0.903479 Si\n0.072014 0.250000 0.403478 Si\n0.572014 0.750000 0.096522 Si\n0.927985 0.750000 0.596522 Si\n0.281204 0.467162 0.835237 O\n0.218796 0.032837 0.335237 O\n0.281204 0.032837 0.835237 O\n0.218796 0.467162 0.335237 O\n0.718796 0.532837 0.164763 O\n0.781204 0.967162 0.664764 O\n0.216792 0.250000 0.551240 O\n0.233812 0.750000 0.093100 O\n0.783207 0.750000 0.448760 O\n0.716792 0.750000 0.948761 O\n0.766187 0.250000 0.906901 O\n0.733812 0.250000 0.406901 O\n0.781204 0.532837 0.664764 O\n0.266188 0.750000 0.593100 O\n0.283208 0.250000 0.051240 O\n0.718796 0.967162 0.164763 O\n",
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{
"id": "jvasp-35209",
"created_at": "2022-09-04T14:37:58.369210Z",
"updated_at": "2022-09-04T14:37:58.369219Z",
"structure_string": "Zn8 Si4 O16\n1.0\n0.000000 5.553072 0.056220\n7.785015 0.000000 0.000000\n0.000000 -4.786520 -7.838373\nZn Si O\n8 4 16\ndirect\n0.238021 0.876983 0.098203 Zn\n0.238021 0.623018 0.598203 Zn\n0.761978 0.123017 0.901797 Zn\n0.761979 0.376983 0.401797 Zn\n0.867669 0.500968 0.810172 Zn\n0.867669 -0.000968 0.310172 Zn\n0.132330 0.499033 0.189828 Zn\n0.132330 0.000968 0.689828 Zn\n0.621890 0.746669 0.462215 Si\n0.621890 0.753332 0.962215 Si\n0.378109 0.253331 0.537784 Si\n0.378110 0.246669 0.037785 Si\n0.387436 0.344077 0.377868 O\n0.387435 0.155923 0.877868 O\n0.828331 0.629615 0.422481 O\n0.828330 0.870386 0.922481 O\n0.171669 0.370386 0.577519 O\n0.171669 0.129615 0.077519 O\n0.291854 0.736904 0.293370 O\n0.245537 0.057005 0.506950 O\n0.708145 0.263096 0.706630 O\n0.708145 0.236904 0.206630 O\n0.754462 0.942996 0.493050 O\n0.754462 0.557005 0.993049 O\n0.612564 0.844077 0.122131 O\n0.245537 0.442995 0.006950 O\n0.291854 0.763097 0.793369 O\n0.612564 0.655924 0.622131 O\n",
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{
"id": "jvasp-21045",
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"structure_string": "Zn8 Se8 O24\n1.0\n6.261640 -0.000000 0.000000\n-0.000000 7.175826 0.000000\n0.000000 0.000000 12.139121\nZn Se O\n8 8 24\ndirect\n0.863043 0.393070 0.595069 Zn\n0.363043 0.606931 0.904931 Zn\n0.636957 0.893070 0.404931 Zn\n0.136957 0.106931 0.095069 Zn\n0.136957 0.606931 0.404931 Zn\n0.636957 0.393070 0.095069 Zn\n0.363043 0.106931 0.595069 Zn\n0.863043 0.893070 0.904931 Zn\n0.888778 0.450176 0.855554 Se\n0.388778 0.549825 0.644446 Se\n0.111222 0.049824 0.355554 Se\n0.611222 0.950176 0.144446 Se\n0.611222 0.450176 0.355554 Se\n0.388778 0.049824 0.855554 Se\n0.888778 0.950176 0.644446 Se\n0.111222 0.549825 0.144446 Se\n0.345673 0.539064 0.067602 O\n0.703419 0.038157 0.267348 O\n0.203419 0.961844 0.232652 O\n0.203419 0.461844 0.267348 O\n0.703419 0.538157 0.232652 O\n0.296581 0.961844 0.732652 O\n0.796581 0.038157 0.767348 O\n0.654327 0.960937 0.567602 O\n0.154327 0.039064 0.932398 O\n0.845673 0.460937 0.432398 O\n0.345673 0.039064 0.432398 O\n0.982922 0.849562 0.408533 O\n0.154327 0.539064 0.567602 O\n0.654327 0.460937 0.932398 O\n0.017078 0.150438 0.591467 O\n0.517078 0.849562 0.908533 O\n0.482922 0.650439 0.408533 O\n0.982922 0.349562 0.091467 O\n0.296581 0.461844 0.767348 O\n0.482922 0.150438 0.091467 O\n0.517078 0.349562 0.591467 O\n0.017078 0.650439 0.908533 O\n0.845673 0.960937 0.067602 O\n0.796581 0.538157 0.732652 O\n",
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{
"id": "jvasp-29500",
"created_at": "2022-09-04T14:37:58.368884Z",
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{
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{
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"structure_string": "Zn8 S8\n1.0\n1.920358 -3.326157 0.000000\n1.920358 3.326157 -0.000000\n0.000000 0.000000 25.128044\nZn S\n8 8\ndirect\n0.666668 0.333334 0.750035 Zn\n0.666668 0.333334 0.124941 Zn\n0.000000 0.000000 0.000061 Zn\n0.333334 0.666668 0.875212 Zn\n0.333334 0.666668 0.250035 Zn\n0.666668 0.333334 0.375212 Zn\n0.000000 0.000000 0.500061 Zn\n0.333334 0.666668 0.624941 Zn\n0.000000 0.000000 0.593699 S\n0.333334 0.666668 0.968816 S\n0.666668 0.333334 0.218567 S\n0.333334 0.666668 0.343868 S\n0.666668 0.333334 0.843868 S\n0.666668 0.333334 0.468816 S\n0.333334 0.666668 0.718567 S\n0.000000 0.000000 0.093699 S\n",
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{
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{
"id": "jvasp-34537",
"created_at": "2022-09-04T14:37:08.405342Z",
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"structure_string": "Zn8 S8\n1.0\n1.919411 -3.324518 0.000000\n1.919411 3.324518 -0.000000\n-0.000000 -0.000000 25.156879\nZn S\n8 8\ndirect\n0.666667 0.333333 0.125092 Zn\n0.000000 0.000000 0.000372 Zn\n0.333333 0.666667 0.624835 Zn\n0.333333 0.666667 0.875338 Zn\n0.000000 0.000000 0.750101 Zn\n0.666667 0.333333 0.375141 Zn\n0.000000 0.000000 0.499857 Zn\n0.333333 0.666667 0.250075 Zn\n0.333333 0.666667 0.343791 S\n0.333333 0.666667 0.969024 S\n0.666667 0.333333 0.218606 S\n0.000000 0.000000 0.593371 S\n0.000000 0.000000 0.093859 S\n0.000000 0.000000 0.843774 S\n0.666667 0.333333 0.468624 S\n0.333333 0.666667 0.718540 S\n",
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"density_atomic": 0.04983524044814097,
"volume": 321.05794727026057,
"volume_molar": 12.084100941113544,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy_above_hull": 0.00095,
"spacegroup": 156
},
{
"id": "jvasp-30024",
"created_at": "2022-09-04T14:38:08.598936Z",
"updated_at": "2022-09-04T14:38:08.598964Z",
"structure_string": "Zn8 P16\n1.0\n7.359475 0.000000 0.000000\n0.000000 7.471123 -1.696272\n0.000000 -0.082047 8.939136\nZn P\n8 16\ndirect\n0.085182 0.475242 0.387002 Zn\n0.414818 0.975242 0.387002 Zn\n0.914819 0.524757 0.612999 Zn\n0.740399 0.147073 0.077305 Zn\n0.585182 0.024757 0.612998 Zn\n0.759602 0.647073 0.077305 Zn\n0.240398 0.352926 0.922696 Zn\n0.259602 0.852926 0.922696 Zn\n0.015349 0.694613 0.243672 P\n0.011372 0.182796 0.233092 P\n0.246691 0.645646 0.081727 P\n0.253309 0.145646 0.081727 P\n0.984652 0.305386 0.756329 P\n0.081868 0.977218 0.382828 P\n0.746691 0.854353 0.918274 P\n0.488628 0.682796 0.233092 P\n0.418132 0.477218 0.382828 P\n0.753310 0.354353 0.918274 P\n0.988629 0.817203 0.766909 P\n0.484651 0.194613 0.243672 P\n0.511372 0.317203 0.766909 P\n0.918133 0.022781 0.617173 P\n0.581868 0.522781 0.617173 P\n0.515349 0.805386 0.756329 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"P"
],
"chemical_system": "P-Zn",
"density": 3.449355740340103,
"density_atomic": 0.04893154701714529,
"volume": 490.4811203208139,
"volume_molar": 12.307276444560157,
"formula_full": "Zn8 P16",
"formula_reduced": "ZnP2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.2658404666666667,
"spacegroup": 14
}
]
}