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{
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{
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{
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"structure_string": "Sm3 Zn11\n1.0\n4.442417 0.000000 0.000000\n2.221209 4.490739 6.535468\n2.221209 -4.490739 6.535468\nSm Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Sm\n0.699987 0.300013 0.300013 Sm\n0.300013 0.699987 0.699987 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.307675 0.692325 Zn\n0.500000 0.692325 0.307675 Zn\n0.660635 0.978136 0.700594 Zn\n0.339365 0.021864 0.299406 Zn\n0.660635 0.700594 0.978136 Zn\n0.339365 0.299406 0.021864 Zn\n0.861607 0.859904 0.416883 Zn\n0.138393 0.140096 0.583117 Zn\n0.861607 0.416883 0.859904 Zn\n0.138393 0.583117 0.140096 Zn\n",
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"structure_string": "Al2 H28 Se2 N2 O28\n1.0\n6.217915 0.000000 0.000000\n-0.897166 7.781441 0.000000\n-2.619128 -0.410968 12.163543\nAl H Se N O\n2 28 2 2 28\ndirect\n0.412401 0.750107 0.782948 Al\n0.587599 0.249893 0.217052 Al\n0.643686 0.806327 0.979327 H\n0.356314 0.193673 0.020673 H\n0.408151 0.448969 0.868519 H\n0.591849 0.551031 0.131481 H\n0.643982 0.990684 0.921461 H\n0.356018 0.009316 0.078539 H\n0.691386 0.748447 0.653433 H\n0.308614 0.251553 0.346567 H\n0.167623 0.733942 0.927717 H\n0.832377 0.266058 0.072283 H\n0.223344 0.674196 0.577724 H\n0.776656 0.325804 0.422276 H\n0.319688 0.003615 0.651793 H\n0.680312 0.996385 0.348207 H\n0.779700 0.900129 0.749648 H\n0.220300 0.099871 0.250352 H\n0.187317 0.008767 0.749922 H\n0.812683 0.991233 0.250078 H\n0.197561 0.848181 0.429173 H\n0.802439 0.151819 0.570827 H\n0.283131 0.503705 0.644146 H\n0.716869 0.496295 0.355854 H\n0.048061 0.602422 0.823057 H\n0.951939 0.397578 0.176943 H\n0.190289 0.654417 0.393104 H\n0.809711 0.345583 0.606896 H\n0.635606 0.484872 0.821484 H\n0.364394 0.515128 0.178516 H\n0.963743 0.246486 0.855160 Se\n0.036257 0.753514 0.144840 Se\n0.694532 0.753812 0.459801 N\n0.305468 0.246188 0.540199 N\n0.253677 0.626492 0.654188 O\n0.746323 0.373508 0.345812 O\n0.511630 0.538821 0.842794 O\n0.488370 0.461179 0.157206 O\n0.311125 0.957451 0.726342 O\n0.688875 0.042549 0.273658 O\n0.673784 0.793156 0.727342 O\n0.326216 0.206844 0.272658 O\n0.562819 0.871851 0.917324 O\n0.437181 0.128149 0.082676 O\n0.161665 0.703735 0.848621 O\n0.838335 0.296265 0.151379 O\n0.951063 0.081455 0.766325 O\n0.048937 0.918545 0.233675 O\n0.227724 0.303864 0.919488 O\n0.772276 0.696136 0.080512 O\n0.868796 0.417605 0.787598 O\n0.131204 0.582395 0.212402 O\n0.804735 0.184897 0.944603 O\n0.195265 0.815103 0.055397 O\n0.701696 0.915920 0.472691 O\n0.298304 0.084080 0.527309 O\n0.662932 0.689441 0.363726 O\n0.337068 0.310559 0.636274 O\n0.717629 0.658803 0.542164 O\n0.282371 0.341197 0.457836 O\n0.181229 0.730565 0.454115 O\n0.818771 0.269435 0.545885 O\n",
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"elements": [
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],
"chemical_system": "Al-H-N-O-Se",
"density": 2.0205010379394857,
"density_atomic": 0.10534811882870153,
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"volume_molar": 5.7164198345033,
"formula_full": "Al2 H28 Se2 N2 O28",
"formula_reduced": "AlH14SeNO14",
"formula_anonymous": "ABCD14E14",
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"energy_per_atom": -5.655397338225806,
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"formation_energy": null,
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"energy_uncorrected": -331.39863497,
"band_gap": 3.5761000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.394000Z",
"spacegroup": 2
},
{
"id": "mp-604647",
"created_at": "2022-09-04T14:41:48.925538Z",
"structure_string": "Ti8 As16\n1.0\n3.515977 0.000000 0.000000\n0.000000 8.977783 0.000000\n0.000000 0.000000 13.314097\nTi As\n8 16\ndirect\n0.000000 0.672475 0.992789 Ti\n0.000000 0.518107 0.246505 Ti\n0.000000 0.481893 0.753495 Ti\n0.500000 0.827525 0.492789 Ti\n0.500000 0.981893 0.746505 Ti\n0.500000 0.172475 0.507211 Ti\n0.500000 0.018107 0.253495 Ti\n0.000000 0.327525 0.007211 Ti\n0.500000 0.488534 0.900220 As\n0.500000 0.725005 0.301373 As\n0.000000 0.011466 0.400220 As\n0.000000 0.774995 0.801373 As\n0.500000 0.114237 0.058976 As\n0.500000 0.335095 0.338496 As\n0.500000 0.664905 0.661504 As\n0.000000 0.164905 0.838496 As\n0.000000 0.614237 0.441024 As\n0.000000 0.385763 0.558976 As\n0.000000 0.225005 0.198627 As\n0.000000 0.988534 0.599780 As\n0.500000 0.274995 0.698627 As\n0.500000 0.511466 0.099780 As\n0.000000 0.835095 0.161504 As\n0.500000 0.885763 0.941024 As\n",
"nsites": 24,
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"elements": [
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"chemical_system": "As-Ti",
"density": 6.249443036076458,
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"volume": 420.2685059389445,
"volume_molar": 10.545483748996748,
"formula_full": "Ti8 As16",
"formula_reduced": "TiAs2",
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"updated_at": "2021-11-28T01:35:28.688000Z",
"spacegroup": 58
},
{
"id": "mp-1104726",
"created_at": "2022-09-04T14:41:48.929841Z",
"structure_string": "Cd4 Sn2 O8\n1.0\n0.000000 4.665911 4.665911\n4.665911 0.000000 4.665911\n4.665911 4.665911 0.000000\nCd Sn O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.872538 0.375821 0.375821 O\n0.375821 0.872538 0.375821 O\n0.375821 0.375821 0.872538 O\n0.375821 0.375821 0.375821 O\n0.377462 0.874179 0.874179 O\n0.874179 0.377462 0.874179 O\n0.874179 0.874179 0.377462 O\n0.874179 0.874179 0.874179 O\n",
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"density": 6.661912189319309,
"density_atomic": 0.0689110215898267,
"volume": 203.16053480285095,
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"formula_full": "Cd4 Sn2 O8",
"formula_reduced": "Cd2SnO4",
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"energy": -73.97574628,
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"updated_at": "2021-11-28T01:35:27.723000Z",
"spacegroup": 227
}
]
}