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{
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{
"id": "mp-557058",
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"structure_string": "Zn12 S12\n1.0\n1.915997 -3.318604 0.000000\n1.915997 3.318604 0.000000\n0.000000 0.000000 38.848173\nZn S\n12 12\ndirect\n0.333333 0.666667 0.821568 Zn\n0.333333 0.666667 0.332902 Zn\n0.000000 0.000000 0.250434 Zn\n0.666667 0.333333 0.868251 Zn\n0.000000 0.000000 0.737150 Zn\n0.666667 0.333333 0.167861 Zn\n0.666667 0.333333 0.656872 Zn\n0.333333 0.666667 0.576519 Zn\n0.666667 0.333333 0.414786 Zn\n0.000000 0.000000 0.495941 Zn\n0.333333 0.666667 0.085410 Zn\n0.000000 0.000000 0.003059 Zn\n0.666667 0.333333 0.475711 S\n0.666667 0.333333 0.229373 S\n0.333333 0.666667 0.637044 S\n0.333333 0.666667 0.982983 S\n0.666667 0.333333 0.717357 S\n0.666667 0.333333 0.924744 S\n0.333333 0.666667 0.146903 S\n0.000000 0.000000 0.556603 S\n0.333333 0.666667 0.394153 S\n0.000000 0.000000 0.797595 S\n0.000000 0.000000 0.311928 S\n0.000000 0.000000 0.064856 S\n",
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},
{
"id": "mp-561258",
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},
{
"id": "mp-1245062",
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"elements": [
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},
{
"id": "mp-1245248",
"created_at": "2022-09-04T14:39:19.841352Z",
"structure_string": "Zn50 S50\n1.0\n13.636843 0.397040 -0.121859\n0.335776 13.213290 -1.029398\n-0.148336 -1.075739 13.404467\nZn S\n50 50\ndirect\n0.513787 0.874505 0.283121 Zn\n0.461429 0.644850 0.540355 Zn\n0.358508 0.855102 0.604164 Zn\n0.023695 0.367429 0.231238 Zn\n0.487855 0.169740 0.625400 Zn\n0.889315 0.710099 0.923318 Zn\n0.433822 0.364269 0.135738 Zn\n0.978098 0.745393 0.318254 Zn\n0.023627 0.454784 0.525720 Zn\n0.268285 0.361051 0.898067 Zn\n0.069101 0.047108 0.305294 Zn\n0.116193 0.294596 0.918401 Zn\n0.568183 0.962958 0.532775 Zn\n0.811981 0.159976 0.229376 Zn\n0.949844 0.112147 0.781757 Zn\n0.246157 0.721698 0.532819 Zn\n0.151664 0.000056 0.740097 Zn\n0.684101 0.579837 0.919334 Zn\n0.959562 0.231904 0.093819 Zn\n0.732749 0.278412 0.017100 Zn\n0.932980 0.927673 0.533712 Zn\n0.801607 0.791101 0.335318 Zn\n0.484094 0.724595 0.992465 Zn\n0.379974 0.057818 0.815718 Zn\n0.753701 0.964616 0.967893 Zn\n0.004559 0.206162 0.554395 Zn\n0.726172 0.397005 0.376937 Zn\n0.954116 0.842910 0.147564 Zn\n0.500945 0.628566 0.713220 Zn\n0.710581 0.026051 0.796261 Zn\n0.251924 0.160134 0.132500 Zn\n0.684711 0.715241 0.120100 Zn\n0.935202 0.453561 0.765170 Zn\n0.137695 0.624978 0.256140 Zn\n0.396869 0.482025 0.421903 Zn\n0.828460 0.399424 0.943143 Zn\n0.596433 0.570194 0.228521 Zn\n0.108001 0.710502 0.772720 Zn\n0.637486 0.858737 0.779011 Zn\n0.748354 0.283295 0.699344 Zn\n0.332738 0.420540 0.564139 Zn\n0.167243 0.987269 0.973140 Zn\n0.855421 0.394475 0.133608 Zn\n0.888912 0.714005 0.632229 Zn\n0.225092 0.866983 0.239708 Zn\n0.386182 0.677694 0.376135 Zn\n0.619928 0.332789 0.534855 Zn\n0.540948 0.278197 0.859349 Zn\n0.874833 0.589719 0.335675 Zn\n0.470395 0.119912 0.067168 Zn\n0.299788 0.575340 0.031636 S\n0.917657 0.353092 0.608652 S\n0.107668 0.876832 0.834635 S\n0.752240 0.448859 0.795732 S\n0.596768 0.715277 0.847906 S\n0.123332 0.271625 0.100636 S\n0.532982 0.108731 0.778483 S\n0.829399 0.967776 0.395233 S\n0.816931 0.625348 0.031814 S\n0.563657 0.261952 0.024512 S\n0.107200 0.197611 0.419175 S\n0.156870 0.938137 0.405210 S\n0.524777 0.395092 0.749784 S\n0.597022 0.988026 0.042396 S\n0.572783 0.588306 0.054409 S\n0.104413 0.756782 0.164088 S\n0.998343 0.537778 0.215287 S\n0.393043 0.443364 0.991312 S\n0.085947 0.119388 0.881339 S\n0.628315 0.482919 0.498050 S\n0.166617 0.469580 0.635087 S\n0.990824 0.420891 0.917297 S\n0.542098 0.844666 0.625746 S\n0.017400 0.060932 0.625743 S\n0.396061 0.323051 0.693565 S\n0.795598 0.174058 0.816027 S\n0.334119 0.043602 0.971802 S\n0.753097 0.492857 0.253008 S\n0.216653 0.618528 0.665552 S\n0.394843 0.218627 0.202854 S\n0.072639 0.827653 0.453070 S\n0.905560 0.994065 0.268308 S\n0.423121 0.062286 0.484075 S\n0.548832 0.027520 0.385940 S\n0.232405 0.597667 0.385540 S\n0.296372 0.021110 0.669825 S\n0.330175 0.680000 0.942108 S\n0.460114 0.494851 0.265381 S\n0.945247 0.606074 0.494005 S\n0.655708 0.184605 0.578684 S\n0.563671 0.859633 0.102670 S\n0.952487 0.638832 0.770633 S\n0.821726 0.130592 0.061046 S\n0.169886 0.011532 0.157934 S\n0.096458 0.346718 0.383917 S\n0.644768 0.745302 0.297261 S\n0.899311 0.875593 0.994230 S\n0.820212 0.869783 0.631391 S\n0.376531 0.785235 0.255956 S\n0.795962 0.241346 0.379632 S\n",
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{
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{
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},
{
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"structure_string": "Zn24 S24\n1.0\n1.925731 -3.335464 0.000000\n1.925731 3.335464 0.000000\n0.000000 0.000000 75.538984\nZn S\n24 24\ndirect\n0.000000 0.000000 0.708307 Zn\n0.666667 0.333333 0.791668 Zn\n0.000000 0.000000 0.333315 Zn\n0.333333 0.666667 0.416659 Zn\n0.000000 0.000000 0.083327 Zn\n0.333333 0.666667 0.666642 Zn\n0.000000 0.000000 0.583353 Zn\n0.000000 0.000000 0.208348 Zn\n0.333333 0.666667 0.541684 Zn\n0.666667 0.333333 0.041686 Zn\n0.000000 0.000000 0.458329 Zn\n0.333333 0.666667 0.125000 Zn\n0.666667 0.333333 0.166681 Zn\n0.666667 0.333333 0.291646 Zn\n0.333333 0.666667 0.750001 Zn\n0.000000 0.000000 0.833333 Zn\n0.666667 0.333333 0.375004 Zn\n0.666667 0.333333 0.500005 Zn\n0.666667 0.333333 0.958339 Zn\n0.333333 0.666667 0.875021 Zn\n0.000000 0.000000 0.916713 Zn\n0.333333 0.666667 0.000008 Zn\n0.666667 0.333333 0.625009 Zn\n0.333333 0.666667 0.250005 Zn\n0.333333 0.666667 0.697859 S\n0.666667 0.333333 0.531255 S\n0.666667 0.333333 0.197928 S\n0.000000 0.000000 0.864560 S\n0.666667 0.333333 0.322866 S\n0.333333 0.666667 0.572931 S\n0.666667 0.333333 0.406237 S\n0.333333 0.666667 0.781236 S\n0.666667 0.333333 0.656242 S\n0.666667 0.333333 0.989557 S\n0.000000 0.000000 0.114571 S\n0.000000 0.000000 0.739585 S\n0.333333 0.666667 0.031282 S\n0.000000 0.000000 0.947936 S\n0.333333 0.666667 0.156250 S\n0.000000 0.000000 0.489577 S\n0.000000 0.000000 0.614594 S\n0.666667 0.333333 0.822912 S\n0.333333 0.666667 0.281242 S\n0.000000 0.000000 0.364593 S\n0.666667 0.333333 0.072912 S\n0.333333 0.666667 0.447905 S\n0.000000 0.000000 0.239589 S\n0.333333 0.666667 0.906299 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.003096996722002,
"density_atomic": 0.04946388493038983,
"volume": 970.4049746102648,
"volume_molar": 12.174823648556753,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.49838067,
"energy_per_atom": -3.7603829306249996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.42638067,
"band_gap": 2.0605,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.665000Z",
"spacegroup": 156
}
]
}