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{
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"structure_string": "Zn14 S14\n1.0\n1.919620 -3.324879 0.000000\n1.919620 3.324879 -0.000000\n0.000000 -0.000000 44.010837\nZn S\n14 14\ndirect\n0.333333 0.666667 0.142956 Zn\n0.000000 0.000000 0.000224 Zn\n0.333333 0.666667 0.357162 Zn\n0.666667 0.333333 0.499941 Zn\n0.333333 0.666667 0.928761 Zn\n0.000000 0.000000 0.428650 Zn\n0.666667 0.333333 0.642861 Zn\n0.000000 0.000000 0.857180 Zn\n0.000000 0.000000 0.285723 Zn\n0.000000 0.000000 0.714149 Zn\n0.333333 0.666667 0.785581 Zn\n0.333333 0.666667 0.571377 Zn\n0.666667 0.333333 0.071518 Zn\n0.666667 0.333333 0.214437 Zn\n0.666667 0.333333 0.267875 S\n0.000000 0.000000 0.053668 S\n0.333333 0.666667 0.839147 S\n0.666667 0.333333 0.553395 S\n0.000000 0.000000 0.339178 S\n0.333333 0.666667 0.410736 S\n0.666667 0.333333 0.696300 S\n0.000000 0.000000 0.910724 S\n0.333333 0.666667 0.196527 S\n0.333333 0.666667 0.982314 S\n0.000000 0.000000 0.767604 S\n0.333333 0.666667 0.624948 S\n0.000000 0.000000 0.482090 S\n0.666667 0.333333 0.124973 S\n",
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{
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"structure_string": "Cu2 P2 O7\n1.0\n4.491952 -0.042742 -0.989758\n-1.361818 5.134697 -0.891747\n-0.027093 0.026444 5.386413\nCu P O\n2 2 7\ndirect\n0.500000 0.311550 0.688449 Cu\n0.500000 0.688451 0.311549 Cu\n0.908064 0.199255 0.199255 P\n0.091935 0.800745 0.800744 P\n0.272514 0.952255 0.642588 O\n0.727486 0.357411 0.047744 O\n0.727486 0.047745 0.357410 O\n0.272514 0.642589 0.952254 O\n0.000000 0.000000 0.000000 O\n0.779969 0.620486 0.620485 O\n0.220031 0.379514 0.379514 O\n",
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"structure_string": "Ba2 Mg1 Zn1\n1.0\n0.000000 4.217125 4.217125\n4.217125 0.000000 4.217125\n4.217125 4.217125 -0.000000\nBa Mg Zn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Zn\n",
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{
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"updated_at": "2022-09-04T14:36:32.914154Z",
"structure_string": "P6 Ir2 O18\n1.0\n5.000713 -0.023155 -0.228538\n-0.384941 6.877995 -1.048224\n-0.034928 -0.035574 10.282019\nP Ir O\n6 2 18\ndirect\n-0.004761 0.312884 0.632820 P\n0.029781 0.969721 0.185616 P\n0.970218 0.030280 0.814384 P\n0.004761 0.687116 0.367180 P\n0.737669 0.326832 0.222147 P\n0.262330 0.673168 0.777854 P\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.156524 0.328592 0.514592 O\n0.320706 0.935375 0.165567 O\n0.697236 0.331414 0.616774 O\n0.006959 0.804159 0.773340 O\n0.880405 0.539601 0.239105 O\n0.425453 0.697846 0.661642 O\n0.574546 0.302155 0.338358 O\n0.993040 0.195842 0.226660 O\n0.167065 0.118313 0.926171 O\n0.679293 0.064626 0.834433 O\n0.601539 0.285434 0.085906 O\n0.832934 0.881687 0.073829 O\n0.843475 0.671408 0.485409 O\n0.119594 0.460400 0.760895 O\n0.040290 0.109346 0.680259 O\n0.959709 0.890654 0.319741 O\n0.398460 0.714566 0.914095 O\n0.302763 0.668587 0.383226 O\n",
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{
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],
"chemical_system": "B-Rb-Se",
"density": 4.034159046900981,
"density_atomic": 0.03585737851341139,
"volume": 613.5417844829775,
"volume_molar": 16.79470449226398,
"formula_full": "Rb4 B4 Se14",
"formula_reduced": "Rb2B2Se7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 1.802183521212121,
"spacegroup": 15
},
{
"id": "jvasp-34559",
"created_at": "2022-09-04T14:37:13.073544Z",
"updated_at": "2022-09-04T14:37:13.073566Z",
"structure_string": "Zn14 S14\n1.0\n1.920124 -3.325753 -0.000000\n1.920124 3.325753 0.000000\n0.000000 0.000000 43.980125\nZn S\n14 14\ndirect\n0.666666 0.333332 0.857117 Zn\n0.333332 0.666666 0.499990 Zn\n0.333332 0.666666 0.714288 Zn\n0.333332 0.666666 0.071477 Zn\n0.666666 0.333332 0.571451 Zn\n0.000000 0.000000 -0.000008 Zn\n0.000000 0.000000 0.642769 Zn\n0.333332 0.666666 0.285693 Zn\n0.666666 0.333332 0.428482 Zn\n0.666666 0.333332 0.142835 Zn\n0.333332 0.666666 0.928458 Zn\n0.000000 0.000000 0.785762 Zn\n0.000000 0.000000 0.357163 Zn\n0.000000 0.000000 0.214172 Zn\n0.666666 0.333332 0.517966 S\n0.000000 0.000000 0.946377 S\n0.000000 0.000000 0.303674 S\n0.333332 0.666666 0.017982 S\n0.333332 0.666666 0.232084 S\n0.000000 0.000000 0.732271 S\n0.000000 0.000000 0.160693 S\n0.000000 0.000000 0.589296 S\n0.666666 0.333332 0.089335 S\n0.333332 0.666666 0.660680 S\n0.666666 0.333332 0.803618 S\n0.666666 0.333332 0.375009 S\n0.333332 0.666666 0.446387 S\n0.333332 0.666666 0.874977 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.03422576760085,
"density_atomic": 0.04984852460862812,
"volume": 561.7016796351395,
"volume_molar": 12.0808806424687,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy_above_hull": 0.0004349999999999,
"spacegroup": 156
}
]
}