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{
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"structure_string": "Ti1 H14 C9 O6\n1.0\n5.616824 -0.417991 -1.441161\n-0.526860 5.803068 0.329291\n-0.471263 0.175434 7.913137\nTi H C O\n1 14 9 6\ndirect\n-0.020237 0.516768 0.091448 Ti\n0.006401 -0.088946 0.618507 H\n0.152359 0.129336 0.502007 H\n0.297185 0.007927 0.903579 H\n0.157795 0.244541 0.801248 H\n0.476228 0.266814 0.474950 H\n0.553351 0.567689 0.492655 H\n0.604476 0.125653 0.230425 H\n0.534545 0.899466 0.635481 H\n0.767916 0.887366 0.284553 H\n0.703400 0.021328 0.454587 H\n0.961445 0.064080 0.097459 H\n0.632935 0.762252 0.016445 H\n0.784828 0.412134 0.491092 H\n0.315647 0.674481 0.683752 H\n0.185629 0.006989 0.616898 C\n0.289733 0.134758 0.791441 C\n0.626226 0.399464 0.540563 C\n0.632054 0.969693 0.317482 C\n0.399554 0.808130 0.285649 C\n0.265785 0.741857 0.408662 C\n0.535049 0.288764 0.840965 C\n0.696880 0.386752 0.733704 C\n0.338992 0.826528 0.593866 C\n0.067282 0.587864 0.351704 O\n0.808977 0.785101 0.033009 O\n0.052821 0.220649 0.139464 O\n0.305842 0.709677 0.129210 O\n0.912465 0.487556 0.822575 O\n0.619954 0.342963 0.003946 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:51.479369Z",
"updated_at": "2022-09-04T14:38:51.479395Z",
"structure_string": "Nb8 Pt1 Se20\n1.0\n9.981286 -0.026062 2.866787\n9.385786 3.396139 2.866787\n0.170818 0.029724 19.585460\nNb Pt Se\n8 1 20\ndirect\n0.077720 0.077720 0.091587 Nb\n0.922281 0.922280 0.908414 Nb\n0.329966 0.329965 0.811251 Nb\n0.670035 0.670035 0.188749 Nb\n0.269883 0.269883 0.279525 Nb\n0.730118 0.730117 0.720475 Nb\n0.150336 0.150335 0.556529 Nb\n0.849665 0.849665 0.443472 Nb\n0.500000 0.500000 0.000000 Pt\n0.793069 0.793067 0.914867 Se\n0.206932 0.206932 0.085133 Se\n0.522573 0.522572 0.867964 Se\n0.477428 0.477428 0.132036 Se\n0.668791 0.668791 0.324102 Se\n0.331210 0.331209 0.675898 Se\n0.744483 0.744482 0.572440 Se\n0.255518 0.255517 0.427560 Se\n0.801655 0.801656 0.173934 Se\n0.861700 0.861701 0.300757 Se\n0.623020 0.623018 0.987884 Se\n0.376982 0.376982 0.012116 Se\n0.069452 0.069452 0.229068 Se\n0.138301 0.138299 0.699243 Se\n0.595956 0.595956 0.483196 Se\n0.404045 0.404044 0.516804 Se\n0.549316 0.549315 0.611446 Se\n0.450685 0.450684 0.388554 Se\n0.198346 0.198344 0.826066 Se\n0.930549 0.930548 0.770932 Se\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Nb",
"Pt",
"Se"
],
"chemical_system": "Nb-Pt-Se",
"density": 6.2678560342581315,
"density_atomic": 0.043480285705501005,
"volume": 666.9689384384841,
"volume_molar": 13.850278723532158,
"formula_full": "Nb8 Pt1 Se20",
"formula_reduced": "Nb8PtSe20",
"formula_anonymous": "AB8C20",
"energy_above_hull": 3.2702549632183917,
"spacegroup": 12
},
{
"id": "jvasp-112658",
"created_at": "2022-09-04T14:38:42.987178Z",
"updated_at": "2022-09-04T14:38:42.987200Z",
"structure_string": "Nb12 Zn1 Se16\n1.0\n6.609642 0.002242 -2.265298\n-1.641981 8.810459 -4.781910\n-0.011711 -0.027787 10.741679\nNb Zn Se\n12 1 16\ndirect\n0.679106 0.619735 0.106827 Nb\n0.183973 0.513508 0.620531 Nb\n0.685925 0.512012 0.619341 Nb\n0.616947 0.107203 0.486578 Nb\n0.320894 0.380265 0.893172 Nb\n0.821896 0.379924 0.892443 Nb\n0.120278 0.107168 0.487965 Nb\n0.816026 0.486491 0.379469 Nb\n0.383053 0.892797 0.513421 Nb\n0.879722 0.892832 0.512035 Nb\n0.178104 0.620076 0.107556 Nb\n0.314075 0.487987 0.380659 Nb\n0.000000 0.000000 0.000000 Zn\n0.045334 0.278356 0.339525 Se\n0.958378 0.332888 0.666415 Se\n0.458396 0.333807 0.666943 Se\n0.844936 0.661226 0.939390 Se\n0.344653 0.661311 0.940181 Se\n0.543312 0.278691 0.338079 Se\n0.736191 0.061051 0.721626 Se\n0.764846 0.940567 0.278676 Se\n0.655347 0.338688 0.059818 Se\n0.155063 0.338774 0.060610 Se\n0.954666 0.721643 0.660475 Se\n0.456687 0.721308 0.661921 Se\n0.041622 0.667111 0.333584 Se\n0.263808 0.938948 0.278373 Se\n0.235154 0.059433 0.721323 Se\n0.541604 0.666192 0.333056 Se\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Nb",
"Zn",
"Se"
],
"chemical_system": "Nb-Se-Zn",
"density": 6.499136918532137,
"density_atomic": 0.04644793098831084,
"volume": 624.3550440879312,
"volume_molar": 12.965358481770787,
"formula_full": "Nb12 Zn1 Se16",
"formula_reduced": "Nb12ZnSe16",
"formula_anonymous": "AB12C16",
"energy_above_hull": 3.8095430022988506,
"spacegroup": 2
},
{
"id": "jvasp-119603",
"created_at": "2022-09-04T14:38:52.086457Z",
"updated_at": "2022-09-04T14:38:52.086494Z",
"structure_string": "Li1 Mg17 Al11\n1.0\n8.567259 -0.045200 3.008016\n-4.176515 7.480421 3.008016\n0.035123 0.059476 9.098595\nLi Mg Al\n1 17 11\ndirect\n0.366107 0.366108 0.815088 Li\n0.315628 0.601654 -0.000201 Mg\n0.394457 0.709662 0.605719 Mg\n0.001901 0.317761 0.399685 Mg\n0.287215 0.686217 0.314758 Mg\n0.601428 -0.001524 0.684912 Mg\n-0.001525 0.601429 0.684913 Mg\n0.686217 0.287215 0.314758 Mg\n0.342862 0.004037 0.996905 Mg\n0.004036 0.342863 0.996905 Mg\n0.709661 0.394458 0.605719 Mg\n0.601654 0.315628 -0.000201 Mg\n0.397952 0.397952 0.284820 Mg\n0.656690 0.656691 0.347470 Mg\n0.003219 0.003220 0.997630 Mg\n0.681069 0.681070 0.713312 Mg\n0.996118 0.996119 0.655596 Mg\n0.317761 0.001901 0.399685 Mg\n0.817188 0.002350 0.368434 Al\n0.818161 0.183736 0.813476 Al\n0.635100 0.000440 0.187495 Al\n0.000439 0.635100 0.187495 Al\n0.812720 0.631413 0.003076 Al\n0.002349 0.817188 0.368435 Al\n0.365624 0.180603 0.631096 Al\n0.190208 0.190208 0.175400 Al\n0.180603 0.365625 0.631096 Al\n0.183735 0.818161 0.813476 Al\n0.631412 0.812721 0.003076 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Al"
],
"chemical_system": "Al-Li-Mg",
"density": 2.058560391831785,
"density_atomic": 0.05014643284832973,
"volume": 578.3063391111364,
"volume_molar": 12.0091109535433,
"formula_full": "Li1 Mg17 Al11",
"formula_reduced": "LiMg17Al11",
"formula_anonymous": "AB11C17",
"energy_above_hull": 0.3206175017241384,
"spacegroup": 8
}
]
}