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{
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{
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{
"id": "jvasp-116969",
"created_at": "2022-09-04T14:38:47.751237Z",
"updated_at": "2022-09-04T14:38:47.751255Z",
"structure_string": "Yb3 P6 Pd20\n1.0\n7.488626 -0.000000 4.323560\n2.496209 7.060344 4.323560\n-0.000000 -0.000000 8.647120\nYb P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750001 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Yb\n0.263461 0.263460 0.736539 P\n0.736540 0.263460 0.736539 P\n0.736540 0.736539 0.263460 P\n0.263461 0.736539 0.736539 P\n0.736540 0.263460 0.263460 P\n0.263461 0.736539 0.263461 P\n0.000000 0.345329 0.654671 Pd\n0.000000 0.000000 0.654671 Pd\n0.000000 0.000000 0.345329 Pd\n0.345330 0.000000 0.654670 Pd\n0.000000 0.654670 0.000000 Pd\n0.654671 0.000000 0.345329 Pd\n0.000000 0.345329 0.000000 Pd\n0.000000 0.654670 0.345329 Pd\n0.654671 0.000000 -0.000000 Pd\n0.615771 0.152686 0.615771 Pd\n0.152686 0.615771 0.615771 Pd\n0.847315 0.384229 0.384229 Pd\n0.654671 0.345329 -0.000000 Pd\n0.615772 0.615771 0.152686 Pd\n0.384230 0.847314 0.384229 Pd\n0.384229 0.384229 0.847314 Pd\n0.615772 0.615771 0.615771 Pd\n0.384229 0.384229 0.384229 Pd\n0.345330 0.000000 -0.000000 Pd\n0.345330 0.654670 -0.000000 Pd\n",
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{
"id": "jvasp-112982",
"created_at": "2022-09-04T14:38:45.242700Z",
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"structure_string": "Hf3 Ni20 B6\n1.0\n6.518144 -0.000000 3.763252\n2.172715 6.145365 3.763252\n-0.000000 -0.000000 7.526505\nHf Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.749999 0.750001 0.749999 Hf\n0.250000 0.250000 0.250000 Hf\n0.655596 0.000000 0.000000 Ni\n-0.000001 0.655596 -0.000000 Ni\n0.000000 0.000000 0.655596 Ni\n0.344404 0.000000 0.000000 Ni\n0.344404 0.000000 0.655596 Ni\n0.344403 0.655596 -0.000000 Ni\n-0.000000 0.344404 0.655596 Ni\n-0.000000 0.344404 -0.000000 Ni\n-0.000001 0.655596 0.344404 Ni\n0.655595 0.344404 -0.000000 Ni\n0.000000 0.000000 0.344404 Ni\n0.385813 0.385814 0.385814 Ni\n0.842556 0.385814 0.385814 Ni\n0.385813 0.842558 0.385814 Ni\n0.385813 0.385814 0.842556 Ni\n0.614185 0.614186 0.614185 Ni\n0.157442 0.614186 0.614185 Ni\n0.614185 0.157443 0.614186 Ni\n0.614185 0.614186 0.157443 Ni\n0.655596 0.000000 0.344404 Ni\n0.732963 0.267036 0.732964 B\n0.732963 0.732965 0.267036 B\n0.267035 0.732965 0.267036 B\n0.732963 0.267036 0.267036 B\n0.267035 0.267036 0.732964 B\n0.267035 0.732965 0.732963 B\n",
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{
"id": "jvasp-120459",
"created_at": "2022-09-04T14:38:38.516310Z",
"updated_at": "2022-09-04T14:38:38.516330Z",
"structure_string": "Ti6 Ga16 Os7\n1.0\n7.493935 0.000000 4.326626\n2.497978 7.065350 4.326626\n0.000000 -0.000000 8.653251\nTi Ga Os\n6 16 7\ndirect\n0.788332 0.788332 0.211669 Ti\n0.211669 0.788332 0.211669 Ti\n0.788332 0.211668 0.211668 Ti\n0.211668 0.211668 0.788332 Ti\n0.788332 0.211668 0.788332 Ti\n0.211669 0.788332 0.788332 Ti\n0.377111 0.377111 0.377111 Ga\n0.868669 0.377111 0.377111 Ga\n0.377111 0.868668 0.377111 Ga\n0.377111 0.377111 0.868668 Ga\n0.622890 0.622889 0.622889 Ga\n0.131332 0.622889 0.622889 Ga\n0.622890 0.131332 0.622889 Ga\n0.622890 0.622889 0.131332 Ga\n0.559027 0.146991 0.146991 Ga\n0.146991 0.559027 0.146991 Ga\n0.146991 0.146991 0.559027 Ga\n0.853010 0.853009 0.853009 Ga\n0.440974 0.853009 0.853009 Ga\n0.853010 0.440973 0.853009 Ga\n0.853010 0.853009 0.440974 Ga\n0.146991 0.146991 0.146991 Ga\n0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n",
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{
"id": "jvasp-113226",
"created_at": "2022-09-04T14:38:48.294703Z",
"updated_at": "2022-09-04T14:38:48.294735Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
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{
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"created_at": "2022-09-04T14:38:48.034801Z",
"updated_at": "2022-09-04T14:38:48.034828Z",
"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
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"created_at": "2022-09-04T14:37:27.223116Z",
"updated_at": "2022-09-04T14:37:27.223136Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n5.949831 3.040546 -2.230663\n-5.949831 3.040546 2.230663\n-0.014199 0.000000 7.624164\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.337590 0.662412 0.778865 Cr\n0.662412 0.337590 0.221135 Cr\n0.000000 0.000000 0.000000 Cd\n0.420033 0.851465 0.204213 H\n0.148536 0.579968 0.204213 H\n0.851465 0.420033 0.795786 H\n0.354858 0.645143 0.410417 H\n0.645143 0.354858 0.589583 H\n0.408560 0.591441 0.237693 H\n0.579968 0.148536 0.795786 H\n0.181132 0.092379 0.358177 H\n0.907623 0.818870 0.358177 H\n0.818870 0.907623 0.641823 H\n0.092379 0.181132 0.641823 H\n0.922281 0.077720 0.302422 H\n0.077720 0.922282 0.697576 H\n0.591441 0.408560 0.762307 H\n0.333867 0.666134 0.264744 N\n0.666134 0.333867 0.735255 N\n-0.001037 0.001037 0.708578 N\n0.001037 -0.001037 0.291422 N\n0.208411 0.791590 0.625738 O\n0.130888 0.420394 0.912745 O\n0.579607 0.869113 0.912745 O\n0.869113 0.579607 0.087255 O\n0.420394 0.130888 0.087255 O\n0.428700 0.571301 0.665525 O\n0.571301 0.428701 0.334475 O\n0.791590 0.208411 0.374261 O\n",
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{
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"structure_string": "Ti6 Al16 Ni7\n1.0\n-0.000000 5.920552 5.920552\n5.920552 -0.000000 5.920552\n5.920552 5.920552 -0.000000\nTi Al Ni\n6 16 7\ndirect\n0.679716 0.320284 0.320284 Ti\n0.320284 0.679716 0.679716 Ti\n0.320284 0.679716 0.320284 Ti\n0.320284 0.320284 0.679716 Ti\n0.679716 0.320284 0.679716 Ti\n0.679716 0.679716 0.320284 Ti\n0.356972 0.881010 0.881010 Al\n0.881010 0.356972 0.881010 Al\n0.881010 0.881010 0.356972 Al\n0.881010 0.881010 0.881010 Al\n0.118990 0.643028 0.118990 Al\n0.643028 0.118990 0.118990 Al\n0.118990 0.118990 0.643028 Al\n0.118990 0.118990 0.118990 Al\n0.661782 0.014653 0.661782 Al\n0.661782 0.661782 0.014653 Al\n0.661782 0.661782 0.661782 Al\n0.338218 0.985346 0.338218 Al\n0.985346 0.338218 0.338218 Al\n0.338218 0.338218 0.985346 Al\n0.338218 0.338218 0.338218 Al\n0.014653 0.661782 0.661782 Al\n0.500000 0.500000 0.000001 Ni\n0.500001 0.000000 0.000000 Ni\n0.000001 0.500000 0.500000 Ni\n0.000000 0.500001 0.000000 Ni\n0.000000 0.000000 0.500001 Ni\n0.500000 0.000001 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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{
"id": "jvasp-117343",
"created_at": "2022-09-04T14:38:26.945595Z",
"updated_at": "2022-09-04T14:38:26.945613Z",
"structure_string": "Zr6 Ga16 Pt7\n1.0\n7.684054 -0.000000 4.436391\n2.561351 7.244596 4.436391\n0.000000 -0.000000 8.872782\nZr Ga Pt\n6 16 7\ndirect\n0.701070 0.701071 0.298930 Zr\n0.298929 0.701071 0.298929 Zr\n0.701070 0.298930 0.298930 Zr\n0.298929 0.298930 0.701070 Zr\n0.701070 0.298930 0.701070 Zr\n0.298929 0.701071 0.701070 Zr\n0.347744 0.347745 0.347744 Ga\n0.956767 0.347745 0.347744 Ga\n0.347744 0.956768 0.347744 Ga\n0.347744 0.347745 0.956768 Ga\n0.652255 0.652256 0.652256 Ga\n0.043232 0.652256 0.652255 Ga\n0.652255 0.043232 0.652256 Ga\n0.652255 0.652256 0.043232 Ga\n0.631155 0.122949 0.122949 Ga\n0.122948 0.631156 0.122948 Ga\n0.122948 0.122949 0.631155 Ga\n0.877051 0.877052 0.877051 Ga\n0.368844 0.877052 0.877051 Ga\n0.877051 0.368845 0.877051 Ga\n0.877051 0.877052 0.368844 Ga\n0.122948 0.122949 0.122948 Ga\n-0.000000 0.500000 -0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n-0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 -0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Pt"
],
"chemical_system": "Ga-Pt-Zr",
"density": 10.18151215927991,
"density_atomic": 0.05871291010159155,
"volume": 493.9288471619105,
"volume_molar": 10.256927734598452,
"formula_full": "Zr6 Ga16 Pt7",
"formula_reduced": "Zr6Ga16Pt7",
"formula_anonymous": "A6B7C16",
"energy_above_hull": 1.626539103448276,
"spacegroup": 225
},
{
"id": "jvasp-32135",
"created_at": "2022-09-04T14:38:14.695960Z",
"updated_at": "2022-09-04T14:38:14.695986Z",
"structure_string": "Lu1 Mg16 Al12\n1.0\n7.454441 -4.303823 3.043262\n0.000000 8.607646 3.043262\n-7.454441 -4.303823 3.043262\nLu Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.395580 0.395581 0.714471 Mg\n0.285529 0.681108 0.681108 Mg\n0.646573 0.646574 0.646573 Mg\n-0.000000 0.318892 0.604420 Mg\n0.318892 -0.000000 0.604421 Mg\n0.395580 0.714473 0.395580 Mg\n0.714471 0.395581 0.395580 Mg\n0.681108 0.285529 0.681108 Mg\n0.604421 -0.000000 0.318892 Mg\n-0.000000 0.604420 0.318891 Mg\n0.681108 0.681108 0.285529 Mg\n0.604420 0.318892 -0.000000 Mg\n0.318891 0.604420 -0.000000 Mg\n0.999998 0.353424 0.999998 Mg\n0.353424 0.999999 0.999998 Mg\n0.999998 0.999999 0.353424 Mg\n0.632794 -0.000000 0.813427 Al\n-0.000001 0.813428 0.632795 Al\n0.813427 -0.000000 0.632794 Al\n0.180633 0.367206 0.367206 Al\n0.367206 0.180633 0.367206 Al\n0.813427 0.632795 -0.000000 Al\n0.819365 0.186572 0.186572 Al\n0.367206 0.367206 0.180633 Al\n0.632795 0.813428 -0.000001 Al\n-0.000000 0.632795 0.813427 Al\n0.186572 0.819366 0.186572 Al\n0.186572 0.186572 0.819365 Al\n",
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"elements": [
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],
"chemical_system": "Al-Lu-Mg",
"density": 2.5160471320201214,
"density_atomic": 0.0495037296715774,
"volume": 585.8144465557384,
"volume_molar": 12.165024332414324,
"formula_full": "Lu1 Mg16 Al12",
"formula_reduced": "Lu(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy_above_hull": 0.3507180741379311,
"spacegroup": 217
},
{
"id": "jvasp-32132",
"created_at": "2022-09-04T14:38:07.667511Z",
"updated_at": "2022-09-04T14:38:07.667529Z",
"structure_string": "Sm1 Mg16 Al12\n1.0\n7.477205 -4.316966 3.052556\n-0.000000 8.633932 3.052556\n-7.477205 -4.316966 3.052556\nSm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.396273 0.396272 0.715859 Mg\n0.284143 0.680415 0.680416 Mg\n0.641263 0.641263 0.641263 Mg\n0.000000 0.319586 0.603728 Mg\n0.319586 0.000000 0.603727 Mg\n0.715859 0.396272 0.396273 Mg\n0.396273 0.715858 0.396273 Mg\n0.680415 0.284142 0.680415 Mg\n0.000000 0.603728 0.319586 Mg\n0.603727 0.000000 0.319586 Mg\n0.680416 0.680415 0.284143 Mg\n0.603728 0.319586 0.000000 Mg\n0.319586 0.603728 0.000000 Mg\n0.000000 0.358737 0.000000 Mg\n0.358736 0.000000 0.000000 Mg\n0.000000 0.000000 0.358736 Mg\n0.000001 0.629907 0.812067 Al\n0.000001 0.812066 0.629908 Al\n0.812067 0.000000 0.629908 Al\n0.370096 0.182159 0.370096 Al\n0.182160 0.370094 0.370096 Al\n0.629908 0.812066 0.000001 Al\n0.817841 0.187934 0.187934 Al\n0.370096 0.370094 0.182160 Al\n0.812067 0.629907 0.000001 Al\n0.629908 0.000000 0.812067 Al\n0.187934 0.817840 0.187934 Al\n0.187934 0.187934 0.817841 Al\n",
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],
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"volume": 591.1977958951088,
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"formula_full": "Sm1 Mg16 Al12",
"formula_reduced": "Sm(Mg4Al3)4",
"formula_anonymous": "AB12C16",
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}
]
}