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{
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"structure_string": "Ba4 Sr4 Si16\n1.0\n6.595534 0.000000 0.000000\n0.000000 8.975864 0.000000\n-0.000000 0.000000 11.281808\nBa Sr Si\n4 4 16\ndirect\n0.250000 0.020044 0.311960 Ba\n0.250000 0.520044 0.188040 Ba\n0.750000 0.979955 0.688040 Ba\n0.750000 0.479955 0.811960 Ba\n0.250000 0.850330 0.905909 Sr\n0.250000 0.350331 0.594091 Sr\n0.750000 0.149669 0.094091 Sr\n0.750000 0.649669 0.405909 Sr\n0.566886 0.313379 0.353791 Si\n0.933113 0.813379 0.146209 Si\n0.933113 0.313379 0.353791 Si\n0.566886 0.813379 0.146209 Si\n0.433113 0.686621 0.646209 Si\n0.066886 0.186621 0.853792 Si\n0.750000 0.087789 0.404080 Si\n0.750000 0.302714 0.539220 Si\n0.250000 0.912210 0.595920 Si\n0.250000 0.412211 0.904080 Si\n0.433113 0.186621 0.853792 Si\n0.750000 0.802714 0.960780 Si\n0.250000 0.697286 0.460780 Si\n0.250000 0.197286 0.039220 Si\n0.750000 0.587789 0.095920 Si\n0.066886 0.686621 0.646209 Si\n",
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{
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"structure_string": "Ti4 V4 O16\n1.0\n3.777789 0.007622 -0.000556\n-0.038546 18.907588 0.003602\n0.000564 -0.000728 3.776186\nTi V O\n4 4 16\ndirect\n-0.000062 0.374967 0.499999 Ti\n0.500001 0.624965 0.000003 Ti\n0.000057 0.874968 0.499999 Ti\n0.500106 0.124967 -0.000001 Ti\n0.999955 0.500021 -0.000003 V\n0.500003 0.750020 0.500002 V\n0.000046 0.000023 0.999997 V\n0.499853 0.250020 0.499997 V\n0.499926 0.353139 0.500002 O\n0.000080 0.103138 0.000001 O\n-0.000075 0.396860 -0.000001 O\n0.500064 0.146863 0.500000 O\n0.000052 0.896862 -0.000003 O\n0.500020 0.646862 0.500002 O\n0.500072 0.018325 0.999998 O\n0.499895 0.231689 1.000000 O\n0.499967 0.518323 -0.000000 O\n-0.000092 0.268324 0.500001 O\n-0.000000 0.603137 0.000003 O\n0.000086 0.981689 0.499998 O\n0.500004 0.731689 0.000001 O\n-0.000042 0.481687 0.500000 O\n0.000013 0.768325 0.500001 O\n0.500049 0.853137 0.499999 O\n",
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"structure_string": "Li2 Nd2 Mo4 O16\n1.0\n5.939391 0.000000 0.000000\n-0.000000 4.674112 1.846662\n-0.000000 -0.042830 10.990545\nLi Nd Mo O\n2 2 4 16\ndirect\n0.788273 0.000000 0.750000 Li\n0.211727 0.000000 0.250000 Li\n0.288041 0.500000 0.750000 Nd\n0.711958 0.500000 0.250000 Nd\n0.816186 0.734931 0.527114 Mo\n0.183814 0.265068 0.472885 Mo\n0.816186 0.265068 0.972885 Mo\n0.183814 0.734931 0.027114 Mo\n0.365745 0.210551 0.356818 O\n0.634255 0.789448 0.643181 O\n0.073874 0.624651 0.380589 O\n0.926126 0.375348 0.619410 O\n0.073874 0.375348 0.119410 O\n0.926126 0.624651 0.880589 O\n0.628391 0.699454 0.408811 O\n0.105534 0.874712 0.594265 O\n0.628391 0.300545 0.091188 O\n0.371609 0.699454 0.908811 O\n0.634255 0.210551 0.856818 O\n0.894466 0.125287 0.405734 O\n0.105534 0.125287 0.905734 O\n0.894466 0.874712 0.094265 O\n0.371609 0.300545 0.591188 O\n0.365745 0.789448 0.143181 O\n",
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"structure_string": "Ca4 Ga2 Si4 O14\n1.0\n7.955608 -0.000000 0.000000\n0.000000 7.955608 0.000000\n-0.000000 -0.000000 5.056431\nCa Ga Si O\n4 2 4 14\ndirect\n0.168284 0.331716 0.499007 Ca\n0.831716 0.668284 0.499007 Ca\n0.668284 0.168284 0.500993 Ca\n0.331716 0.831716 0.500993 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.639901 0.860099 0.932512 Si\n0.360099 0.139901 0.932512 Si\n0.139901 0.639901 0.067488 Si\n0.860099 0.360099 0.067488 Si\n0.358121 0.141879 0.250849 O\n0.641879 0.858121 0.250849 O\n0.500000 0.000000 0.814992 O\n-0.000000 0.500000 0.185008 O\n0.687993 0.418547 0.228111 O\n0.312007 0.581454 0.228111 O\n0.918547 0.187993 0.228111 O\n0.812008 0.918547 0.771889 O\n0.418547 0.312007 0.771889 O\n0.187993 0.081454 0.771889 O\n0.141879 0.641879 0.749151 O\n0.081454 0.812008 0.228111 O\n0.581454 0.687993 0.771889 O\n0.858121 0.358121 0.749151 O\n",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.381279 -0.020856 4.318684\n5.755791 2.755363 4.318684\n-0.080781 -0.018200 11.526611\nLi Mn Co O\n7 4 1 12\ndirect\n0.659366 0.659362 0.763187 Li\n0.024413 0.024413 0.225199 Li\n0.303800 0.303799 0.787120 Li\n0.684274 0.684271 0.224743 Li\n0.990196 0.990191 0.759212 Li\n0.338587 0.338585 0.238922 Li\n0.668242 0.668239 0.006326 Li\n0.004168 0.004168 0.997623 Mn\n-0.002719 -0.002719 0.501303 Mn\n0.329239 0.329237 0.507140 Mn\n0.671651 0.671648 0.493294 Mn\n0.331266 0.331264 -0.001568 Co\n0.491837 0.491835 0.889425 O\n0.825694 0.825690 0.393320 O\n0.148410 0.148410 0.884923 O\n0.485660 0.485658 0.393125 O\n0.833262 0.833258 0.885385 O\n0.176027 0.176026 0.378971 O\n0.826372 0.826367 0.621970 O\n0.180116 0.180116 0.117869 O\n0.515461 0.515459 0.604238 O\n0.844239 0.844234 0.105078 O\n0.173142 0.173142 0.608591 O\n0.497309 0.497306 0.114596 O\n",
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"formula_reduced": "ErSbO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.8988316833333336,
"spacegroup": 14
},
{
"id": "jvasp-122110",
"created_at": "2022-09-04T14:38:55.303243Z",
"updated_at": "2022-09-04T14:38:55.303270Z",
"structure_string": "Nd16 Cd4 Ir4\n1.0\n8.586709 -0.000000 4.957538\n2.862236 8.095626 4.957538\n-0.000000 -0.000000 9.915077\nNd Cd Ir\n16 4 4\ndirect\n0.349035 0.349035 0.349035 Nd\n0.938318 0.938318 0.561682 Nd\n0.561682 0.561682 0.938318 Nd\n0.938318 0.561682 0.938318 Nd\n0.561683 0.938318 0.561682 Nd\n0.938318 0.561682 0.561682 Nd\n0.809329 0.809329 0.190671 Nd\n0.190671 0.190671 0.809329 Nd\n0.561683 0.938318 0.938318 Nd\n0.190671 0.809329 0.190671 Nd\n0.190671 0.809329 0.809329 Nd\n0.809329 0.190671 0.190671 Nd\n0.952896 0.349035 0.349035 Nd\n0.349035 0.952896 0.349035 Nd\n0.349035 0.349035 0.952896 Nd\n0.809329 0.190671 0.809329 Nd\n0.580478 0.580478 0.580478 Cd\n0.580478 0.580478 0.258565 Cd\n0.580478 0.258565 0.580478 Cd\n0.258565 0.580478 0.580478 Cd\n0.141763 0.574710 0.141763 Ir\n0.141763 0.141763 0.141763 Ir\n0.141763 0.141763 0.574710 Ir\n0.574710 0.141763 0.141763 Ir\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-Nd",
"density": 8.49582243471414,
"density_atomic": 0.034820737792477734,
"volume": 689.2444422927961,
"volume_molar": 17.294696039728812,
"formula_full": "Nd16 Cd4 Ir4",
"formula_reduced": "Nd4CdIr",
"formula_anonymous": "ABC4",
"energy_above_hull": null,
"spacegroup": 216
}
]
}