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{
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{
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"structure_string": "Zr2 Mo4 Se16 Cl28 O4\n1.0\n7.404163 0.000000 0.000000\n0.000000 13.910888 0.000000\n0.000000 3.875450 15.212370\nZr Mo Se Cl O\n2 4 16 28 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.308445 0.553598 0.902032 Mo\n0.808445 0.446402 0.597968 Mo\n0.691555 0.446402 0.097968 Mo\n0.191555 0.553598 0.402032 Mo\n0.616050 0.153614 0.785105 Se\n0.383950 0.846386 0.214895 Se\n0.493153 0.258926 0.865178 Se\n0.253252 0.291232 0.269223 Se\n0.246748 0.291232 0.769223 Se\n0.506847 0.741074 0.134822 Se\n0.753252 0.708768 0.230777 Se\n0.868089 0.816581 0.810086 Se\n0.746748 0.708768 0.730777 Se\n0.631911 0.816581 0.310086 Se\n0.368089 0.183419 0.689914 Se\n0.993153 0.741074 0.634822 Se\n0.131911 0.183419 0.189914 Se\n0.116050 0.846386 0.714895 Se\n0.006847 0.258926 0.365178 Se\n0.883950 0.153614 0.285105 Se\n0.889325 0.453081 0.741317 Cl\n0.340108 0.531954 0.060404 Cl\n0.776433 0.620482 0.068065 Cl\n0.276433 0.379518 0.431935 Cl\n0.379267 0.975734 0.357322 Cl\n0.223567 0.379518 0.931935 Cl\n0.114326 0.830118 0.079004 Cl\n0.971980 0.290692 0.621904 Cl\n0.712491 0.926615 0.969995 Cl\n0.385674 0.830118 0.579004 Cl\n0.840108 0.468046 0.439596 Cl\n0.885674 0.169882 0.920996 Cl\n0.287509 0.073385 0.030005 Cl\n0.723567 0.620482 0.568065 Cl\n0.120733 0.975734 0.857322 Cl\n0.614326 0.169882 0.420996 Cl\n0.620733 0.024266 0.642678 Cl\n0.879267 0.024266 0.142678 Cl\n0.787509 0.926615 0.469995 Cl\n0.028020 0.709308 0.378096 Cl\n0.610675 0.453081 0.241317 Cl\n0.212491 0.073385 0.530005 Cl\n0.471980 0.709308 0.878096 Cl\n0.110675 0.546919 0.258683 Cl\n0.159892 0.531954 0.560404 Cl\n0.389325 0.546919 0.758683 Cl\n0.528020 0.290692 0.121904 Cl\n0.659892 0.468046 0.939596 Cl\n0.902902 0.398227 0.111068 O\n0.402902 0.601773 0.388932 O\n0.097098 0.601773 0.888932 O\n0.597098 0.398227 0.611068 O\n",
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{
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"structure_string": "P6 H18 Pb6 C6 O18\n1.0\n6.407075 -10.333517 0.000000\n6.407075 10.333517 0.000000\n-10.259123 0.000000 6.525534\nP H Pb C O\n6 18 6 6 18\ndirect\n0.728450 0.876285 0.386896 P\n0.876285 0.386896 0.728450 P\n0.613104 0.271550 0.123715 P\n0.123715 0.613104 0.271550 P\n0.271550 0.123715 0.613104 P\n0.386896 0.728450 0.876285 P\n0.139870 0.020024 0.322155 H\n0.629375 0.970166 0.948173 H\n0.029834 0.051827 0.370625 H\n0.716646 0.729164 0.472236 H\n0.322155 0.139870 0.020024 H\n0.970166 0.948173 0.629375 H\n0.948173 0.629375 0.970166 H\n0.051827 0.370625 0.029834 H\n0.020024 0.322155 0.139870 H\n0.270836 0.527764 0.283354 H\n0.283354 0.270836 0.527764 H\n0.677845 0.860130 0.979976 H\n0.472236 0.716646 0.729164 H\n0.860130 0.979976 0.677845 H\n0.729164 0.472236 0.716646 H\n0.979976 0.677845 0.860130 H\n0.527764 0.283354 0.270836 H\n0.370625 0.029834 0.051827 H\n0.416833 0.893285 0.256599 Pb\n0.256599 0.416833 0.893285 Pb\n0.893285 0.256599 0.416833 Pb\n0.106715 0.743401 0.583167 Pb\n0.743401 0.583167 0.106715 Pb\n0.583167 0.106715 0.743401 Pb\n0.115292 0.441249 0.171287 C\n0.558751 0.828713 0.884708 C\n0.171287 0.115292 0.441249 C\n0.441249 0.171287 0.115292 C\n0.884708 0.558751 0.828713 C\n0.828713 0.884708 0.558751 C\n0.299954 0.533967 0.793462 O\n0.793462 0.299954 0.533967 O\n0.489717 0.101319 0.906285 O\n0.203416 0.654873 0.714792 O\n0.906285 0.489717 0.101319 O\n0.345127 0.285208 0.796584 O\n0.101319 0.906285 0.489717 O\n0.654873 0.714792 0.203416 O\n0.285208 0.796584 0.345127 O\n0.093715 0.510283 0.898681 O\n0.206538 0.700046 0.466033 O\n0.714792 0.203416 0.654873 O\n0.510283 0.898681 0.093715 O\n0.466033 0.206538 0.700046 O\n0.533967 0.793462 0.299954 O\n0.700046 0.466033 0.206538 O\n0.796584 0.345127 0.285208 O\n0.898681 0.093715 0.510283 O\n",
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"id": "mp-1195934",
"created_at": "2022-09-04T14:43:20.249243Z",
"structure_string": "Na4 Zn6 H8 Se8 O28\n1.0\n3.345913 8.238812 0.000000\n-3.345913 8.238812 0.000000\n0.000000 4.534914 14.432236\nNa Zn H Se O\n4 6 8 8 28\ndirect\n0.258713 0.530856 0.490887 Na\n0.469144 0.741287 0.009113 Na\n0.741287 0.469144 0.509113 Na\n0.530856 0.258713 0.990887 Na\n0.850095 0.172578 0.118621 Zn\n0.827422 0.149905 0.381379 Zn\n0.149905 0.827422 0.881379 Zn\n0.172578 0.850095 0.618621 Zn\n0.322956 0.677044 0.250000 Zn\n0.677044 0.322956 0.750000 Zn\n0.787816 0.795432 0.388989 H\n0.204568 0.212184 0.111011 H\n0.212184 0.204568 0.611011 H\n0.795432 0.787816 0.888989 H\n0.991101 0.550904 0.382421 H\n0.449096 0.008899 0.117579 H\n0.008899 0.449096 0.617579 H\n0.550904 0.991101 0.882421 H\n0.071194 0.721611 0.106897 Se\n0.278389 0.928806 0.393103 Se\n0.928806 0.278389 0.893103 Se\n0.721611 0.071194 0.606897 Se\n0.767643 0.517814 0.220714 Se\n0.482186 0.232357 0.279286 Se\n0.232357 0.482186 0.779286 Se\n0.517814 0.767643 0.720714 Se\n0.121835 0.850509 0.148476 O\n0.149491 0.878165 0.351524 O\n0.878165 0.149491 0.851524 O\n0.850509 0.121835 0.648476 O\n0.242705 0.644137 0.004422 O\n0.355863 0.757295 0.495578 O\n0.757295 0.355863 0.995578 O\n0.644137 0.242705 0.504422 O\n0.955589 0.823842 0.576610 O\n0.176158 0.044411 0.923390 O\n0.044411 0.176158 0.423390 O\n0.823842 0.955589 0.076610 O\n0.292328 0.468733 0.332630 O\n0.531267 0.707672 0.167370 O\n0.707672 0.531267 0.667370 O\n0.468733 0.292328 0.832630 O\n0.837322 0.651643 0.408058 O\n0.348357 0.162678 0.091942 O\n0.162678 0.348357 0.591942 O\n0.651643 0.837322 0.908058 O\n0.942408 0.289251 0.163957 O\n0.710749 0.057592 0.336043 O\n0.057592 0.710749 0.836043 O\n0.289251 0.942408 0.663957 O\n0.655535 0.457527 0.320026 O\n0.542473 0.344465 0.179974 O\n0.344465 0.542473 0.679974 O\n0.457527 0.655535 0.820026 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "H-Na-O-Se-Zn",
"density": 3.280933320889077,
"density_atomic": 0.06786578938984529,
"volume": 795.6880850498143,
"volume_molar": 8.873603054120062,
"formula_full": "Na4 Zn6 H8 Se8 O28",
"formula_reduced": "Na2Zn3H4(Se2O7)2",
"formula_anonymous": "A2B3C4D4E14",
"energy": -288.74646827,
"energy_per_atom": -5.347156819814814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.51046827,
"band_gap": 4.0703000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.446000Z",
"spacegroup": 15
}
]
}