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{
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{
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"structure_string": "Al8 B1 C5\n1.0\n3.375639 0.009679 16.709397\n1.679184 2.928373 16.709397\n0.016652 0.009679 17.046953\nAl B C\n8 1 5\ndirect\n0.352987 0.352988 0.352988 Al\n0.854461 0.854462 0.854464 Al\n0.145537 0.145538 0.145538 Al\n0.647012 0.647012 0.647013 Al\n0.434534 0.434534 0.434535 Al\n0.935420 0.935421 0.935422 Al\n0.064579 0.064579 0.064579 Al\n0.565465 0.565466 0.565467 Al\n0.499999 0.500000 0.500001 B\n0.390959 0.390960 0.390961 C\n0.893131 0.893132 0.893134 C\n0.106867 0.106867 0.106868 C\n0.609039 0.609040 0.609041 C\n0.000000 0.000000 0.000000 C\n",
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"structure_string": "Na4 Mg2 Al2 F14\n1.0\n6.162167 -0.000000 3.513332\n2.141845 5.939132 3.404033\n-0.006866 -0.001186 7.172739\nNa Mg Al F\n4 2 2 14\ndirect\n0.500000 0.500000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 0.500000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Al\n-0.000000 0.499999 0.500000 Al\n0.913006 0.364392 0.809594 F\n0.086993 0.635607 0.190406 F\n0.586993 0.690405 0.135607 F\n0.299078 0.318414 0.456000 F\n0.249999 0.886283 0.613717 F\n0.573493 0.044000 0.181585 F\n0.799078 0.955999 0.818415 F\n0.926508 0.318414 0.456000 F\n0.700922 0.681585 0.544000 F\n0.426507 0.955999 0.818415 F\n0.200922 0.044000 0.181586 F\n0.073492 0.681585 0.544000 F\n0.750000 0.113716 0.386284 F\n0.413006 0.309594 0.864393 F\n",
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"structure_string": "Na4 Mg2 Al2 F14\n1.0\n6.159731 0.000000 3.517823\n2.140710 5.939922 3.403377\n-0.011971 0.000514 7.172736\nNa Mg Al F\n4 2 2 14\ndirect\n0.411592 0.500000 0.500000 Na\n0.911592 -0.000000 -0.000000 Na\n0.911432 0.500722 0.999278 Na\n0.411431 0.499277 0.000722 Na\n0.411316 0.999974 0.500026 Mg\n0.911316 0.000025 0.499975 Mg\n0.911310 0.500000 0.500000 Al\n0.411310 -0.000000 -0.000000 Al\n0.998306 0.635609 0.190415 F\n0.824330 0.364390 0.809585 F\n0.498306 0.690415 0.135609 F\n0.210444 0.318467 0.455879 F\n0.161307 0.886347 0.613653 F\n0.112256 0.043955 0.181607 F\n0.337819 0.956044 0.818394 F\n0.612256 0.681607 0.543956 F\n0.837818 0.318392 0.456045 F\n0.484789 0.044122 0.181533 F\n0.710444 0.955877 0.818468 F\n0.984789 0.681532 0.544122 F\n0.661307 0.113652 0.386348 F\n0.324330 0.309584 0.864391 F\n",
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{
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{
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"structure_string": "Mn1 Zn1 Ni2\n1.0\n3.526980 0.000000 2.036303\n1.175660 3.325268 2.036303\n-0.000000 -0.000000 4.072605\nMn Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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"updated_at": "2022-09-04T14:38:08.030217Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.906680 4.870972 0.135227\n-2.906680 4.870972 -0.135227\n-0.168183 0.000000 9.269872\nLi Mn Si O\n4 2 4 12\ndirect\n0.598965 0.718746 0.880243 Li\n0.281254 0.401035 0.380243 Li\n0.718747 0.598964 0.619756 Li\n0.401035 0.281253 0.119756 Li\n0.252131 0.252130 0.750000 Mn\n0.747870 0.747869 0.250000 Mn\n0.136671 0.796773 0.632413 Si\n0.203227 0.863329 0.132413 Si\n0.796773 0.136670 0.867587 Si\n0.863329 0.203226 0.367587 Si\n0.761217 0.513087 0.417011 O\n0.486913 0.238782 0.917011 O\n0.000000 0.000000 0.000000 O\n0.120122 0.120122 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.368149 0.851449 0.704766 O\n0.513087 0.761217 0.082989 O\n0.238783 0.486912 0.582989 O\n0.148550 0.631851 0.204766 O\n0.851450 0.368148 0.795234 O\n0.879878 0.879877 0.750000 O\n0.631852 0.148550 0.295234 O\n",
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"created_at": "2022-09-04T14:37:18.540870Z",
"updated_at": "2022-09-04T14:37:18.540901Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n4.989313 0.000000 0.000000\n0.000000 6.654800 0.000000\n0.000000 0.000000 10.070353\nLi Zn P O\n4 4 4 16\ndirect\n0.180027 0.712830 0.654833 Li\n0.680027 0.212830 0.845166 Li\n0.819972 0.212830 0.345166 Li\n0.319973 0.712830 0.154833 Li\n0.820051 0.713472 0.344028 Zn\n0.179948 0.213472 0.655971 Zn\n0.679948 0.713472 0.844028 Zn\n0.320051 0.213472 0.155972 Zn\n0.678953 0.463132 0.592208 P\n0.178954 0.963132 0.907791 P\n0.321046 0.963132 0.407791 P\n0.821046 0.463132 0.092209 P\n0.629824 0.964079 0.387841 O\n0.744437 0.462638 0.943198 O\n0.702950 0.654277 0.158532 O\n0.255563 0.962638 0.056802 O\n0.870175 0.964079 0.887841 O\n0.370175 0.464079 0.612159 O\n0.791444 0.270573 0.659607 O\n0.297049 0.154277 0.841468 O\n0.129825 0.464079 0.112159 O\n0.755562 0.462638 0.443198 O\n0.797049 0.654277 0.658532 O\n0.708555 0.270573 0.159607 O\n0.244437 0.962638 0.556801 O\n0.208556 0.770573 0.340393 O\n0.202950 0.154277 0.341468 O\n0.291444 0.770573 0.840393 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"O"
],
"chemical_system": "Li-O-P-Zn",
"density": 3.3238393710974017,
"density_atomic": 0.08374089134122051,
"volume": 334.3647237513618,
"volume_molar": 7.191397970032914,
"formula_full": "Li4 Zn4 P4 O16",
"formula_reduced": "LiZnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.589572842857143,
"spacegroup": 33
}
]
}