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"structure_string": "Mg2 B4 H16\n1.0\n5.531604 -0.000000 0.000000\n0.000000 5.531604 0.000000\n-0.000000 -0.000000 5.924210\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750117 0.250118 0.750000 B\n0.249882 0.749882 0.750000 B\n0.749882 0.750117 0.250000 B\n0.250118 0.249882 0.250000 B\n0.360196 0.827820 0.586106 H\n0.639803 0.172180 0.586106 H\n0.219227 0.035065 0.286554 H\n0.780772 0.964934 0.286554 H\n0.035065 0.780772 0.713446 H\n0.964934 0.219227 0.713446 H\n0.139803 0.327820 0.086106 H\n0.672179 0.139803 0.913894 H\n0.327820 0.860196 0.913894 H\n0.827820 0.639803 0.413894 H\n0.464935 0.280773 0.213446 H\n0.535064 0.719227 0.213446 H\n0.280773 0.535064 0.786554 H\n0.719227 0.464935 0.786554 H\n0.860196 0.672179 0.086106 H\n0.172180 0.360196 0.413894 H\n",
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"structure_string": "Sr3 Y2 Fe1 Cu3 Bi1 O12\n1.0\n5.197146 0.000000 1.404768\n-0.000000 5.382775 0.000000\n0.004099 -0.000000 10.301022\nSr Y Fe Cu Bi O\n3 2 1 3 1 12\ndirect\n0.178210 0.000000 0.643580 Sr\n0.821520 0.000000 0.356960 Sr\n0.322143 0.500000 0.355716 Sr\n0.503866 0.500000 0.992270 Y\n0.001070 0.000000 0.997861 Y\n0.406013 0.000000 0.187974 Fe\n0.585804 0.000000 0.828393 Cu\n0.085472 0.500000 0.829058 Cu\n0.916372 0.500000 0.167256 Cu\n0.689601 0.500000 0.620801 Bi\n0.699569 0.000000 0.600863 O\n0.199846 0.500000 0.600308 O\n0.181992 0.755647 0.148497 O\n0.669511 0.244353 0.148497 O\n0.669511 0.755647 0.148497 O\n0.318206 0.247912 0.859244 O\n0.318206 0.752088 0.859244 O\n0.822551 0.247912 0.859244 O\n0.822551 0.752088 0.859244 O\n0.308715 0.000000 0.382571 O\n0.181992 0.244353 0.148497 O\n0.797289 0.500000 0.405422 O\n",
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"structure_string": "Ag10 Te2 P2 O8\n1.0\n7.008026 -0.000000 0.000000\n0.000000 7.008026 0.000000\n-0.000000 -0.000000 7.399950\nAg Te P O\n10 2 2 8\ndirect\n0.779941 0.720060 0.199709 Ag\n0.220059 0.720060 0.199709 Ag\n0.779941 0.279941 0.199709 Ag\n0.220059 0.279941 0.199709 Ag\n0.720060 0.779941 0.800291 Ag\n0.279941 0.779941 0.800291 Ag\n0.720060 0.220059 0.800291 Ag\n0.279941 0.220059 0.800291 Ag\n-0.000000 0.500000 0.464981 Ag\n0.500000 0.000000 0.535018 Ag\n0.500000 0.000000 0.019347 Te\n-0.000000 0.500000 -0.019347 Te\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.316462 0.379645 O\n0.500000 0.683539 0.379645 O\n0.816462 0.000000 0.379645 O\n0.183539 0.000000 0.379645 O\n-0.000000 0.183539 0.620355 O\n-0.000000 0.816462 0.620355 O\n0.683539 0.500000 0.620355 O\n0.316462 0.500000 0.620355 O\n",
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"structure_string": "Ni4 Hg4 O2 F12\n1.0\n7.379820 -0.000000 0.000000\n-3.689909 5.218321 -3.689910\n-0.000000 -0.000000 7.379820\nNi Hg O F\n4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.125000 0.750000 0.375000 O\n0.875000 0.250000 0.625000 O\n0.177731 0.855464 0.927731 F\n0.177731 0.250000 0.927731 F\n0.572268 0.250000 0.322268 F\n0.572268 0.644536 0.322268 F\n0.822269 0.144536 0.072268 F\n0.572268 0.250000 0.927731 F\n0.822268 0.750000 0.677731 F\n0.822268 0.750000 0.072268 F\n0.427731 0.750000 0.677731 F\n0.427731 0.750000 0.072268 F\n0.427731 0.355464 0.677731 F\n0.177731 0.250000 0.322268 F\n",
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"structure_string": "Sm4 U4 Se6 O8\n1.0\n3.978779 -0.000000 0.000000\n0.000000 7.046214 0.000000\n-0.000000 -0.000000 14.956055\nSm U Se O\n4 4 6 8\ndirect\n-0.000000 0.707429 0.152885 Sm\n-0.000000 0.292570 0.847115 Sm\n-0.000000 0.207429 0.347115 Sm\n-0.000000 0.792570 0.652885 Sm\n0.500000 0.792432 0.424134 U\n0.500000 0.207567 0.575866 U\n0.500000 0.292433 0.075866 U\n0.500000 0.707567 0.924134 U\n0.000000 0.000000 0.000000 Se\n-0.000000 0.500000 0.500000 Se\n0.500000 0.996886 0.777762 Se\n0.500000 0.003113 0.222238 Se\n0.500000 0.496887 0.722238 Se\n0.500000 0.503113 0.277762 Se\n-0.000000 0.887488 0.388861 O\n-0.000000 0.112511 0.611139 O\n-0.000000 0.387489 0.111139 O\n-0.000000 0.612511 0.888861 O\n0.500000 0.638015 0.067220 O\n0.500000 0.361985 0.932780 O\n0.500000 0.138015 0.432780 O\n0.500000 0.861985 0.567220 O\n",
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"structure_string": "Li8 Cr2 F12\n1.0\n4.897278 0.000000 0.000000\n-0.000000 4.420968 2.078937\n-0.000000 -0.022660 10.067816\nLi Cr F\n8 2 12\ndirect\n0.548612 0.109527 0.359661 Li\n0.948103 0.772908 0.711784 Li\n0.048612 0.890473 0.140340 Li\n0.551898 0.772908 0.211784 Li\n0.448102 0.227092 0.788216 Li\n0.951388 0.109527 0.859661 Li\n0.051898 0.227092 0.288216 Li\n0.451388 0.890473 0.640340 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.254295 0.197120 0.478899 F\n0.754295 0.802881 0.021101 F\n0.729238 0.103676 0.697512 F\n0.786605 0.463236 0.339622 F\n0.213395 0.536764 0.660379 F\n0.770763 0.103676 0.197512 F\n0.245705 0.197120 0.978899 F\n0.745705 0.802881 0.521102 F\n0.713395 0.463236 0.839622 F\n0.286605 0.536764 0.160379 F\n0.270763 0.896325 0.302489 F\n0.229237 0.896325 0.802489 F\n",
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"structure_string": "Rb12 Cd2 O8\n1.0\n9.118121 0.000000 0.000000\n-4.559061 7.896524 0.000000\n-0.000000 -0.000000 6.915325\nRb Cd O\n12 2 8\ndirect\n0.537329 0.462671 0.113761 Rb\n0.283729 0.141864 0.783155 Rb\n0.716271 0.858135 0.283154 Rb\n0.858135 0.141864 0.783155 Rb\n0.141864 0.283729 0.283154 Rb\n0.141864 0.858135 0.283154 Rb\n0.858135 0.716271 0.783155 Rb\n0.462671 0.925343 0.613761 Rb\n0.925343 0.462671 0.113761 Rb\n0.462671 0.537328 0.613761 Rb\n0.537329 0.074656 0.113761 Rb\n0.074656 0.537328 0.613761 Rb\n0.333333 0.666666 0.007408 Cd\n0.666667 0.333333 0.507408 Cd\n0.195431 0.390863 0.898353 O\n0.333333 0.666666 0.330794 O\n0.666667 0.333333 0.830794 O\n0.804569 0.195431 0.398353 O\n0.804569 0.609137 0.398353 O\n0.195431 0.804569 0.898353 O\n0.390863 0.195431 0.398353 O\n0.609137 0.804569 0.898353 O\n",
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"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.748492 0.000000 0.000000\n0.000000 4.968647 0.371817\n0.000000 -0.048168 8.305137\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477584 0.798132 0.810994 Li\n0.977584 0.201868 0.189006 Li\n0.250904 0.229997 0.659383 Mn\n0.750904 0.770003 0.340617 Mn\n0.249906 0.299867 0.939010 C\n0.749906 0.700133 0.060990 C\n0.756664 0.253775 0.589555 S\n0.256664 0.746225 0.410445 S\n0.777144 0.508719 0.179331 O\n0.435128 0.794203 0.314593 O\n0.081107 0.841337 0.319937 O\n0.770142 0.122094 0.433124 O\n0.233861 0.449251 0.456457 O\n0.733861 0.550749 0.543544 O\n0.277144 0.491281 0.820669 O\n0.581107 0.158663 0.680063 O\n0.935128 0.205797 0.685408 O\n0.760736 0.939392 0.122523 O\n0.260736 0.060608 0.877478 O\n0.708976 0.660924 0.920386 O\n0.270142 0.877906 0.566877 O\n0.208976 0.339076 0.079615 O\n",
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"structure_string": "Li4 Fe2 B4 O12\n1.0\n4.014286 0.000000 2.317649\n1.338095 9.826797 2.317648\n0.000000 0.000000 4.635298\nLi Fe B O\n4 2 4 12\ndirect\n0.904242 0.287276 0.904242 Li\n0.404241 0.787276 0.404242 Li\n0.595759 0.212724 0.595759 Li\n0.095758 0.712724 0.095759 Li\n0.500000 0.500000 0.500001 Fe\n0.000000 0.000000 0.000000 Fe\n0.202504 0.392486 0.202505 B\n0.702504 0.892487 0.702506 B\n0.297496 0.107514 0.297496 B\n0.797496 0.607514 0.797496 B\n0.740739 0.884969 0.984227 O\n0.240739 0.384969 0.484226 O\n0.984226 0.884969 0.390067 O\n0.484226 0.384969 0.890067 O\n0.515774 0.615031 0.109934 O\n0.890067 0.384969 0.240739 O\n0.759261 0.615031 0.515775 O\n0.259261 0.115031 0.015774 O\n0.390066 0.884969 0.740740 O\n0.609934 0.115031 0.259261 O\n0.015774 0.115031 0.609934 O\n0.109933 0.615031 0.759262 O\n",
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"created_at": "2022-09-04T14:38:51.669436Z",
"updated_at": "2022-09-04T14:38:51.669455Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n4.231365 0.000188 -2.030792\n-0.000226 8.337413 0.000261\n-0.229984 -0.000222 7.127630\nLi V P O\n2 2 4 14\ndirect\n0.318488 0.483520 0.788267 Li\n0.681511 0.983519 0.211731 Li\n0.271132 0.839976 0.730646 V\n0.728869 0.339977 0.269355 V\n0.434979 0.186844 0.545856 P\n0.061893 0.790772 0.008829 P\n0.938109 0.290771 0.991172 P\n0.565024 0.686843 0.454145 P\n0.685339 0.527631 0.416870 O\n0.804937 0.824593 0.491523 O\n0.566639 0.167876 0.385723 O\n0.218975 0.943456 0.971018 O\n0.244290 0.740338 0.249218 O\n0.755710 0.240337 0.750782 O\n0.314662 0.027631 0.583131 O\n0.433365 0.667876 0.614280 O\n0.195065 0.324594 0.508477 O\n0.882748 0.164096 0.128732 O\n0.117255 0.664095 0.871270 O\n0.274312 0.323689 0.021703 O\n0.781024 0.443456 0.028981 O\n0.725688 0.823689 -0.021703 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.1100117355442727,
"density_atomic": 0.08886767199623544,
"volume": 247.55908988965024,
"volume_molar": 6.776525844240758,
"formula_full": "Li2 V2 P4 O14",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.8534554272727277,
"spacegroup": 4
}
]
}