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{
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{
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{
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"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n5.017111 6.048917 -0.902909\n-5.017111 6.048917 0.902909\n-0.256975 0.000000 11.466099\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.781908 0.781908 0.250000 Np\n0.218092 0.218093 0.750000 Np\n0.590337 0.077498 0.441199 H\n0.710095 0.434612 0.864044 H\n0.434611 0.710095 0.635956 H\n0.289905 0.565389 0.135956 H\n0.565389 0.289906 0.364044 H\n0.530704 0.774678 0.007106 H\n0.774678 0.530704 0.492894 H\n0.469296 0.225323 0.992894 H\n0.225322 0.469297 0.507106 H\n0.498084 0.655992 0.888507 H\n0.655991 0.498085 0.611493 H\n0.501916 0.344009 0.111493 H\n0.344009 0.501916 0.388507 H\n0.077498 0.590337 0.058801 H\n0.409664 0.922503 0.558801 H\n0.922502 0.409664 0.941199 H\n0.637522 0.115858 0.690788 H\n0.824164 0.171741 0.150581 H\n0.828259 0.175836 0.650581 H\n0.175836 0.828260 0.849419 H\n0.362478 0.884143 0.309212 H\n0.884143 0.362478 0.190788 H\n0.007367 0.635731 0.606286 H\n0.171741 0.824165 0.349419 H\n0.115857 0.637523 0.809212 H\n0.021587 0.167541 0.495223 H\n0.832459 0.978413 0.995223 H\n0.978413 0.832460 0.504777 H\n0.364269 0.992634 0.106286 H\n0.992633 0.364270 0.393714 H\n0.635731 0.007367 0.893714 H\n0.167541 0.021587 0.004777 H\n0.263646 0.414201 0.004951 C\n0.585799 0.736355 0.504951 C\n0.414201 0.263646 0.495049 C\n0.736354 0.585800 0.995049 C\n0.914204 0.153812 0.327295 C\n0.846188 0.085797 0.827295 C\n0.153812 0.914204 0.172705 C\n0.085796 0.846188 0.672705 C\n0.320344 0.424330 0.460526 N\n0.424330 0.320344 0.039474 N\n0.575670 0.679656 0.960526 N\n0.543357 0.208098 0.434950 N\n0.208098 0.543357 0.065050 N\n0.456643 0.791903 0.565050 N\n0.791902 0.456644 0.934950 N\n0.679656 0.575671 0.539474 N\n0.762355 0.022440 0.912238 N\n0.977561 0.237645 0.412238 N\n0.237645 0.977561 0.087762 N\n0.123885 0.764794 0.786187 N\n0.764793 0.123885 0.713813 N\n0.876115 0.235207 0.213813 N\n0.235207 0.876116 0.286187 N\n0.022439 0.762356 0.587762 N\n0.547337 0.547337 0.250000 Cl\n0.452663 0.452664 0.750000 Cl\n0.614469 0.835955 0.414920 O\n0.835955 0.614469 0.085080 O\n0.109584 0.001813 0.644954 O\n0.001812 0.109584 0.855046 O\n0.890416 0.998188 0.355046 O\n0.949243 0.615406 0.353170 O\n0.384594 0.050758 0.853170 O\n0.050757 0.384595 0.646830 O\n0.615406 0.949243 0.146830 O\n0.164045 0.385532 0.914920 O\n0.998188 0.890417 0.144954 O\n0.385531 0.164046 0.585080 O\n",
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{
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"structure_string": "Ba1 Y1 Fe4 O7\n1.0\n5.515790 -0.000000 3.184543\n1.838597 5.200336 3.184543\n-0.000000 -0.000000 6.369085\nBa Y Fe O\n1 1 4 7\ndirect\n0.750000 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 Y\n0.379515 0.379515 0.861457 Fe\n0.379515 0.861457 0.379514 Fe\n0.861457 0.379515 0.379514 Fe\n0.379515 0.379515 0.379514 Fe\n0.751055 0.751056 0.248944 O\n0.248945 0.751056 0.248944 O\n0.751055 0.248945 0.248945 O\n0.248945 0.248945 0.751055 O\n0.751055 0.248945 0.751055 O\n0.248945 0.751056 0.751055 O\n0.250000 0.250000 0.250000 O\n",
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{
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"structure_string": "Na2 Be8 Sb2 O14\n1.0\n2.742216 -4.749657 0.000000\n2.742216 4.749657 0.000000\n0.000000 0.000000 8.939261\nNa Be Sb O\n2 8 2 14\ndirect\n0.666668 0.333334 0.874060 Na\n0.333334 0.666668 0.374060 Na\n0.331146 0.165573 0.186652 Be\n0.000000 0.000000 0.439211 Be\n0.000000 0.000000 0.939211 Be\n0.834429 0.668855 0.186652 Be\n0.668855 0.834429 0.686652 Be\n0.165573 0.331146 0.686652 Be\n0.834429 0.165573 0.186652 Be\n0.165573 0.834429 0.686652 Be\n0.666668 0.333334 0.499553 Sb\n0.333334 0.666668 0.999553 Sb\n0.505018 0.010035 0.129130 O\n0.505018 0.494983 0.129130 O\n0.494984 0.989966 0.629130 O\n0.010035 0.505018 0.629130 O\n0.989966 0.494984 0.129130 O\n0.494983 0.505018 0.629130 O\n0.321465 0.160733 0.371080 O\n0.160733 0.321465 0.871080 O\n0.678536 0.839269 0.871080 O\n0.000000 0.000000 0.124586 O\n0.000000 0.000000 0.624586 O\n0.160733 0.839268 0.871080 O\n0.839268 0.160733 0.371080 O\n0.839269 0.678536 0.371080 O\n",
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"volume_molar": 9.766269811875926,
"formula_full": "Ba1 Ca1 Sn4 O8",
"formula_reduced": "BaCa(SnO2)4",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 1.651950799285714,
"spacegroup": 162
},
{
"id": "jvasp-11509",
"created_at": "2022-09-04T14:37:13.765799Z",
"updated_at": "2022-09-04T14:37:13.765811Z",
"structure_string": "Ba1 Ca1 Fe4 O8\n1.0\n2.736694 -4.740093 0.000000\n2.736694 4.740093 0.000000\n-0.000000 0.000000 7.727735\nBa Ca Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333332 0.666666 0.757370 Fe\n0.666666 0.333332 0.757370 Fe\n0.333332 0.666666 0.242631 Fe\n0.666666 0.333332 0.242631 Fe\n0.328043 0.328043 0.696352 O\n0.671956 -0.000000 0.696352 O\n-0.000000 0.671956 0.696352 O\n0.671956 0.671956 0.303649 O\n-0.000000 0.328043 0.303649 O\n0.328043 -0.000000 0.303649 O\n0.333332 0.666666 0.000000 O\n0.666666 0.333332 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O",
"density": 4.379544698236411,
"density_atomic": 0.06982850058540027,
"volume": 200.4912017676507,
"volume_molar": 8.624187415616808,
"formula_full": "Ba1 Ca1 Fe4 O8",
"formula_reduced": "BaCa(FeO2)4",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 2.7224947421428567,
"spacegroup": 162
}
]
}