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{
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{
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"structure_string": "Ni8 Mo12 N4\n1.0\n6.656191 0.000000 0.000000\n-0.000000 6.656191 -0.000000\n0.000000 0.000000 6.656191\nNi Mo N\n8 12 4\ndirect\n0.933714 0.566286 0.433714 Ni\n0.183714 0.816286 0.316286 Ni\n0.433714 0.933714 0.566286 Ni\n0.683714 0.683714 0.683714 Ni\n0.816286 0.316286 0.183714 Ni\n0.316286 0.183714 0.816286 Ni\n0.566286 0.433714 0.933714 Ni\n0.066286 0.066286 0.066286 Ni\n0.799028 0.950972 0.375000 Mo\n0.125000 0.200972 0.450972 Mo\n0.375000 0.799028 0.950972 Mo\n0.875000 0.700972 0.049028 Mo\n0.625000 0.299028 0.549028 Mo\n0.700972 0.049028 0.875000 Mo\n0.299028 0.549028 0.625000 Mo\n0.950972 0.375000 0.799028 Mo\n0.450972 0.125000 0.200972 Mo\n0.049028 0.875000 0.700972 Mo\n0.200972 0.450972 0.125000 Mo\n0.549028 0.625000 0.299028 Mo\n0.125000 0.625000 0.875000 N\n0.875000 0.125000 0.625000 N\n0.625000 0.875000 0.125000 N\n0.375000 0.375000 0.375000 N\n",
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{
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"structure_string": "Li8 Ni4 O12\n1.0\n4.867525 -0.001539 0.422151\n-2.489897 4.182489 0.422151\n0.000380 0.000669 9.493206\nLi Ni O\n8 4 12\ndirect\n0.837204 0.673506 0.500207 Li\n0.673505 0.837206 0.000207 Li\n0.499999 0.000000 0.500000 Li\n0.084051 0.915949 0.750000 Li\n0.915947 0.084052 0.250000 Li\n0.326494 0.162795 0.999794 Li\n-0.000000 0.500000 -0.000000 Li\n0.162794 0.326494 0.499793 Li\n0.582837 0.417162 0.250000 Ni\n0.249684 0.750315 0.250000 Ni\n0.750314 0.249685 0.750000 Ni\n0.417162 0.582838 0.750000 Ni\n0.402186 0.878561 0.862159 O\n0.233692 0.046110 0.363538 O\n0.597813 0.121440 0.137841 O\n0.477386 0.309440 0.637959 O\n0.878559 0.402187 0.362159 O\n0.690559 0.522614 0.862041 O\n0.046110 0.233693 0.863538 O\n0.953889 0.766308 0.136462 O\n0.309440 0.477387 0.137959 O\n0.121439 0.597814 0.637841 O\n0.522613 0.690560 0.362041 O\n0.766306 0.953891 0.636463 O\n",
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{
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"structure_string": "Li4 Sn2 P4 O14\n1.0\n-1.481617 0.000000 9.071479\n6.443886 -2.579031 4.445990\n0.000000 5.158062 0.000000\nLi Sn P O\n4 2 4 14\ndirect\n0.559696 0.104538 0.945305 Li\n0.059696 0.104538 0.659232 Li\n0.940304 0.895463 0.340768 Li\n0.440304 0.895463 0.054695 Li\n0.500000 0.500000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.818164 0.280070 0.275224 P\n0.318164 0.280070 0.504847 P\n0.681837 0.719930 0.495152 P\n0.181836 0.719930 0.724776 P\n0.056074 0.740571 0.944398 O\n0.326617 0.742760 0.852911 O\n0.556074 0.740571 0.296175 O\n0.826617 0.742760 0.389849 O\n0.250000 0.500000 0.504470 O\n0.750000 0.500000 0.495530 O\n0.383681 0.159162 0.206807 O\n0.443926 0.259429 0.703825 O\n0.673383 0.257241 0.147089 O\n0.943926 0.259429 0.055602 O\n0.616319 0.840838 0.793193 O\n0.883681 0.159162 0.452354 O\n0.173383 0.257241 0.610151 O\n0.116319 0.840839 0.547646 O\n",
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{
"id": "jvasp-111928",
"created_at": "2022-09-04T14:38:39.466683Z",
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"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.119867 0.052607 -0.710409\n-2.524027 4.345889 0.289626\n0.016098 -0.144703 9.676202\nLi Mn O F\n8 4 8 4\ndirect\n0.187087 0.862800 0.506230 Li\n-0.000000 0.500000 0.000000 Li\n0.064494 0.138932 0.251812 Li\n0.678077 0.875864 0.992157 Li\n0.500000 0.500000 0.500000 Li\n0.321924 0.124139 0.007843 Li\n0.935506 0.861069 0.748188 Li\n0.812914 0.137201 0.493770 Li\n0.577354 0.155712 0.750453 Mn\n0.751411 0.491519 0.249352 Mn\n0.248590 0.508482 0.750648 Mn\n0.422647 0.844290 0.249547 Mn\n0.057768 0.805436 0.148232 O\n0.289929 0.818208 0.872579 O\n0.521872 0.828556 0.635538 O\n0.254610 0.195528 0.643822 O\n0.745391 0.804473 0.356178 O\n0.478129 0.171445 0.364462 O\n0.710072 0.181794 0.127422 O\n0.942233 0.194566 0.851768 O\n0.352444 0.487617 0.118418 F\n0.124043 0.468635 0.389665 F\n0.647557 0.512385 0.881582 F\n0.875958 0.531366 0.610335 F\n",
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{
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"structure_string": "Ba4 Na2 Ni6 O12\n1.0\n6.686668 -0.000935 -2.080712\n-2.801098 6.071687 -2.080712\n0.017086 0.026695 8.377663\nBa Na Ni O\n4 2 6 12\ndirect\n0.770936 0.229064 0.000001 Ba\n0.750000 0.249999 0.500000 Ba\n0.250000 0.750001 0.500000 Ba\n0.229063 0.770936 0.000000 Ba\n0.330311 0.330311 0.660622 Na\n0.669690 0.669687 0.339377 Na\n0.694344 0.694343 0.000001 Ni\n0.305657 0.305657 0.000000 Ni\n0.006321 0.006319 0.712684 Ni\n0.293635 0.293635 0.287315 Ni\n0.706364 0.706363 0.712684 Ni\n0.993679 0.993679 0.287315 Ni\n0.499051 0.276808 0.189430 O\n0.702265 0.926484 0.628750 O\n0.297735 0.073516 0.371250 O\n0.309621 0.087378 0.810569 O\n0.276810 0.499052 0.189431 O\n0.912621 0.690379 0.189431 O\n0.500949 0.723190 0.810570 O\n0.690379 0.912620 0.189430 O\n0.723191 0.500948 0.810571 O\n0.087380 0.309621 0.810570 O\n0.926484 0.702264 0.628749 O\n0.073516 0.297736 0.371250 O\n",
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"structure_string": "Ba3 La2 Ti2 Nb2 O15\n1.0\n5.709226 0.000000 0.000000\n-2.854613 4.944335 0.000000\n-0.000000 -0.000000 11.635147\nBa La Ti Nb O\n3 2 2 2 15\ndirect\n0.666667 0.333333 0.578321 Ba\n0.333334 0.666666 0.421679 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.213703 La\n0.333334 0.666666 0.786297 La\n0.666667 0.333333 0.902827 Ti\n0.333334 0.666666 0.097173 Ti\n0.000000 0.000000 0.308252 Nb\n0.000000 0.000000 0.691749 Nb\n0.500000 -0.000000 -0.000000 O\n0.169391 0.830609 0.192880 O\n0.169390 0.338780 0.192880 O\n0.661220 0.830609 0.192880 O\n0.830610 0.169390 0.807121 O\n0.830610 0.661219 0.807121 O\n0.827583 0.172418 0.381550 O\n0.172418 0.827581 0.618450 O\n0.172418 0.344836 0.618450 O\n0.655165 0.827581 0.618450 O\n0.500000 0.500000 -0.000000 O\n0.827583 0.655164 0.381550 O\n0.344836 0.172418 0.381550 O\n0.338781 0.169390 0.807121 O\n0.000000 0.500000 -0.000000 O\n",
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"density_atomic": 0.08292100522397208,
"volume": 289.43209184663516,
"volume_molar": 7.262503323173688,
"formula_full": "V6 O6 F12",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.91053956625,
"spacegroup": 2
},
{
"id": "jvasp-54522",
"created_at": "2022-09-04T14:38:31.951124Z",
"updated_at": "2022-09-04T14:38:31.951144Z",
"structure_string": "Sm12 Si8 Ni4\n1.0\n4.197630 0.000000 0.000000\n0.000000 11.415697 0.000000\n0.000000 0.000000 11.550087\nSm Si Ni\n12 8 4\ndirect\n0.250000 0.376900 0.058194 Sm\n0.750000 0.941183 0.117554 Sm\n0.250000 0.123100 0.558194 Sm\n0.750000 0.301688 0.786312 Sm\n0.250000 0.441183 0.382446 Sm\n0.250000 0.801688 0.713688 Sm\n0.250000 0.058817 0.882446 Sm\n0.750000 0.623100 0.941806 Sm\n0.250000 0.698313 0.213688 Sm\n0.750000 0.198313 0.286312 Sm\n0.750000 0.558817 0.617554 Sm\n0.750000 0.876901 0.441806 Sm\n0.750000 0.312672 0.526050 Si\n0.750000 0.187328 0.026049 Si\n0.250000 0.006990 0.302576 Si\n0.750000 0.506991 0.197424 Si\n0.750000 0.993010 0.697425 Si\n0.250000 0.812672 0.973951 Si\n0.250000 0.493010 0.802576 Si\n0.250000 0.687328 0.473951 Si\n0.250000 0.364199 0.629692 Ni\n0.250000 0.135801 0.129691 Ni\n0.750000 0.864200 0.870309 Ni\n0.750000 0.635801 0.370309 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Sm",
"density": 6.791895763988032,
"density_atomic": 0.04336300774293564,
"volume": 553.4671428300518,
"volume_molar": 13.887737667323318,
"formula_full": "Sm12 Si8 Ni4",
"formula_reduced": "Sm3Si2Ni",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.0831110375,
"spacegroup": 62
}
]
}