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{
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},
{
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"elements": [
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"spacegroup": 160
},
{
"id": "mp-1245248",
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"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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"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.859000Z",
"spacegroup": 156
},
{
"id": "mp-556161",
"created_at": "2022-09-04T14:39:35.086967Z",
"structure_string": "Zn14 S14\n1.0\n1.926090 -3.336086 0.000000\n1.926090 3.336086 0.000000\n0.000000 0.000000 44.085130\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142863 Zn\n0.333333 0.666667 0.642856 Zn\n0.333333 0.666667 0.214286 Zn\n0.666667 0.333333 0.071449 Zn\n0.000000 0.000000 0.857145 Zn\n0.000000 0.000000 0.571449 Zn\n0.333333 0.666667 0.785734 Zn\n0.333333 0.666667 0.357161 Zn\n0.333333 0.666667 0.999998 Zn\n0.000000 0.000000 0.428567 Zn\n0.666667 0.333333 0.928567 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.499999 Zn\n0.666667 0.333333 0.714288 Zn\n0.000000 0.000000 0.196424 S\n0.666667 0.333333 0.339326 S\n0.000000 0.000000 0.910705 S\n0.333333 0.666667 0.839278 S\n0.333333 0.666667 0.410704 S\n0.666667 0.333333 0.553611 S\n0.333333 0.666667 0.267811 S\n0.666667 0.333333 0.767899 S\n0.666667 0.333333 0.982094 S\n0.333333 0.666667 0.696383 S\n0.333333 0.666667 0.053611 S\n0.000000 0.000000 0.482093 S\n0.000000 0.000000 0.624993 S\n0.666667 0.333333 0.124994 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999723649939485,
"density_atomic": 0.04942220249371209,
"volume": 566.5469887458455,
"volume_molar": 12.185091833505776,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.3076518,
"energy_per_atom": -3.7609875642857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.2656518,
"band_gap": 1.4712,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0744321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.371000Z",
"spacegroup": 156
}
]
}