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{
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"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.350600 0.000000 -0.000000\n-1.675299 2.901688 -0.000029\n-0.000000 -0.000282 29.702367\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333330 0.666660 0.408286 Te\n0.333302 0.666603 0.280340 Te\n0.666649 0.333298 0.344346 Mo\n0.333312 0.666625 0.117276 W\n0.333352 0.666703 0.579359 W\n0.666690 0.333380 0.522963 Se\n0.666676 0.333350 0.635658 Se\n0.666653 0.333303 0.066010 S\n0.666642 0.333284 0.168603 S\n",
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{
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"structure_string": "Sm6 Ga2 O12\n1.0\n5.557884 0.000000 0.000000\n0.000000 7.114938 -1.628048\n-0.000000 0.013594 7.298815\nSm Ga O\n6 2 12\ndirect\n0.531294 0.298412 0.087179 Sm\n0.531294 0.912821 0.701588 Sm\n0.031294 0.087179 0.298412 Sm\n0.577011 0.396653 0.603347 Sm\n0.077012 0.603346 0.396654 Sm\n0.031294 0.701588 0.912821 Sm\n0.999759 0.192222 0.807778 Ga\n0.499759 0.807777 0.192223 Ga\n0.326316 0.894684 0.417977 O\n0.826316 0.105316 0.582023 O\n0.830796 0.783869 0.216131 O\n0.802824 0.355004 0.325616 O\n0.302824 0.644995 0.674385 O\n0.802824 0.674384 0.644996 O\n0.302824 0.325615 0.355005 O\n0.863172 0.039623 0.960377 O\n0.363172 0.960377 0.039623 O\n0.330797 0.216131 0.783869 O\n0.826316 0.417976 0.894684 O\n0.326316 0.582023 0.105316 O\n",
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{
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"structure_string": "Cd1 H20 C12 O4\n1.0\n4.173469 0.308211 0.141541\n0.521387 4.233391 -0.152805\n-0.068267 -0.811822 16.522911\nCd H C O\n1 20 12 4\ndirect\n0.054082 0.084873 0.147651 Cd\n0.863883 0.276801 0.441685 H\n0.717193 0.799518 0.377107 H\n0.248086 0.889875 0.981393 H\n0.441618 0.767188 0.803970 H\n0.037232 0.855955 0.844012 H\n0.218578 0.766025 0.660802 H\n0.818444 0.847753 0.703380 H\n-0.013373 0.772980 0.518922 H\n0.591942 0.854975 0.564423 H\n0.665532 0.760518 0.950514 H\n0.345113 0.887448 0.433896 H\n0.547503 0.264835 0.878217 H\n0.139765 0.357484 0.917248 H\n0.339802 0.256995 0.730967 H\n0.938205 0.338058 0.772883 H\n0.113974 0.258260 0.586530 H\n0.715565 0.336496 0.630244 H\n0.212138 0.365482 0.359024 H\n0.190607 0.710434 0.307424 H\n0.475846 0.351397 0.490741 H\n0.501889 0.496915 0.042518 C\n0.442526 0.677681 0.967548 C\n0.342898 0.464865 0.896493 C\n0.240216 0.655495 0.824056 C\n0.135561 0.454088 0.752265 C\n0.021351 0.650062 0.681467 C\n0.527959 0.688502 0.403563 C\n0.790806 0.657007 0.540277 C\n0.667090 0.471223 0.468415 C\n0.360189 0.525431 0.335485 C\n0.576374 0.346228 0.265106 C\n0.911192 0.454194 0.609407 C\n0.296639 0.575741 0.104099 O\n0.824769 0.455613 0.244564 O\n0.512252 0.093439 0.225993 O\n0.741788 0.262351 0.039829 O\n",
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{
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"structure_string": "Sn4 B4 O12\n1.0\n5.138182 0.000779 -0.324148\n2.557268 4.456601 0.324148\n-0.731216 1.262409 12.793928\nSn B O\n4 4 12\ndirect\n0.152841 0.625512 0.361901 Sn\n0.454704 0.112062 0.127747 Sn\n0.374487 0.847159 0.861901 Sn\n0.887938 0.545296 0.627747 Sn\n0.106102 0.454938 0.879602 B\n0.562864 0.204838 0.630655 B\n0.545062 0.893898 0.379602 B\n0.795162 0.437135 0.130654 B\n0.804402 0.174136 0.113594 O\n0.517347 0.696395 0.123965 O\n0.555012 0.939222 0.652166 O\n0.825863 0.195598 0.613594 O\n0.253629 0.972531 0.377762 O\n0.303604 0.482653 0.623965 O\n0.284389 0.205953 0.964568 O\n0.027469 0.746371 0.877762 O\n0.794047 0.715611 0.464568 O\n0.060778 0.444988 0.152166 O\n0.655199 0.963987 0.291790 O\n0.036012 0.344801 0.791790 O\n",
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{
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"created_at": "2022-09-04T14:38:35.900176Z",
"updated_at": "2022-09-04T14:38:35.900202Z",
"structure_string": "Li4 Cr6 Sb2 O16\n1.0\n2.952156 -5.113284 0.000000\n2.952156 5.113284 0.000000\n-0.000000 -0.000000 9.561663\nLi Cr Sb O\n4 6 2 16\ndirect\n0.666668 0.333334 0.097048 Li\n0.000000 0.000000 0.007583 Li\n0.000000 0.000000 0.507583 Li\n0.333334 0.666668 0.597048 Li\n0.169548 0.339096 0.285500 Cr\n0.169548 0.830453 0.285500 Cr\n0.660905 0.830453 0.285500 Cr\n0.830453 0.660905 0.785500 Cr\n0.339096 0.169548 0.785500 Cr\n0.830453 0.169548 0.785500 Cr\n0.666668 0.333334 0.510716 Sb\n0.333334 0.666668 0.010716 Sb\n0.162864 0.837137 0.903631 O\n0.162864 0.325726 0.903631 O\n0.333334 0.666668 0.391542 O\n0.482553 0.965106 0.159884 O\n0.034896 0.517448 0.159884 O\n0.837137 0.162864 0.403631 O\n0.965106 0.482553 0.659883 O\n0.517449 0.482553 0.659883 O\n0.837137 0.674275 0.403631 O\n0.000000 0.000000 0.192245 O\n0.000000 0.000000 0.692245 O\n0.666668 0.333334 0.891542 O\n0.482553 0.517449 0.159884 O\n0.325726 0.162864 0.403631 O\n0.517448 0.034896 0.659883 O\n0.674275 0.837137 0.903631 O\n",
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{
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"structure_string": "Li4 V4 F16\n1.0\n0.000000 5.229115 -0.088600\n5.577814 0.000000 0.000000\n0.000000 -3.962146 -9.829829\nLi V F\n4 4 16\ndirect\n0.368190 0.132702 0.207330 Li\n0.631809 0.632701 0.292670 Li\n0.368189 0.367298 0.707330 Li\n0.631809 0.867298 0.792670 Li\n0.761193 0.151968 0.506444 V\n0.238805 0.651968 0.993556 V\n0.761193 0.348031 0.006444 V\n0.238805 0.848031 0.493556 V\n-0.009227 0.133432 0.126944 F\n-0.014087 0.619729 0.096555 F\n0.526079 0.149459 0.865350 F\n0.503681 0.614244 0.892511 F\n0.014086 0.119729 0.403445 F\n0.009227 0.633431 0.373056 F\n-0.009228 0.366568 0.626944 F\n0.014086 0.380271 0.903446 F\n0.496318 0.385755 0.107489 F\n0.473919 0.850540 0.134650 F\n0.473919 0.649459 0.634650 F\n0.009226 0.866568 0.873056 F\n0.526079 0.350541 0.365350 F\n0.503681 0.885755 0.392511 F\n-0.014087 0.880270 0.596555 F\n0.496317 0.114245 0.607489 F\n",
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{
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"structure_string": "Zr2 Tl2 Cu2 Se6\n1.0\n3.876732 0.000000 0.000000\n-1.938366 7.297894 0.000000\n0.000000 -0.000000 10.202380\nZr Tl Cu Se\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.250284 0.500567 0.250000 Tl\n0.749715 0.499432 0.750000 Tl\n0.462612 0.925224 0.750000 Cu\n0.537387 0.074775 0.250000 Cu\n0.627465 0.254931 0.049293 Se\n0.372534 0.745068 0.950707 Se\n0.372534 0.745068 0.549293 Se\n0.627465 0.254931 0.450707 Se\n0.067073 0.134146 0.750000 Se\n0.932925 0.865853 0.250000 Se\n",
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"structure_string": "Ba2 Co2 P4 O14\n1.0\n5.337110 0.079890 -0.132058\n-0.614607 7.115121 -1.501083\n-0.099164 -0.128155 7.620346\nBa Co P O\n2 2 4 14\ndirect\n0.795589 0.227201 0.071631 Ba\n0.204412 0.772798 0.928371 Ba\n0.202170 0.613344 0.395396 Co\n0.797829 0.386655 0.604606 Co\n0.707828 0.814319 0.598215 P\n0.292171 0.185680 0.401785 P\n0.294858 0.269354 0.788439 P\n0.705141 0.730646 0.211561 P\n0.461894 0.603526 0.201916 O\n0.295888 0.152479 0.930423 O\n0.704113 0.847520 0.069578 O\n0.564903 0.267842 0.396735 O\n0.060222 0.384706 0.800692 O\n0.270949 0.123341 0.592805 O\n0.729052 0.876659 0.407196 O\n0.892836 0.654077 0.589067 O\n0.107163 0.345922 0.410933 O\n0.211381 0.017070 0.255097 O\n0.788620 0.982928 0.744903 O\n0.435098 0.732158 0.603265 O\n0.939779 0.615293 0.199309 O\n0.538105 0.396473 0.798085 O\n",
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"structure_string": "Mn11 Zn1 O16\n1.0\n-2.927488 2.927488 4.140494\n2.927488 -2.927488 4.140494\n5.952442 5.952442 0.000000\nMn Zn O\n11 1 16\ndirect\n0.500003 -0.000014 -0.006463 Mn\n-0.000000 0.250000 0.875000 Mn\n0.749985 0.750003 0.756463 Mn\n-0.000005 0.496756 0.503536 Mn\n0.500000 0.250000 0.627411 Mn\n0.250013 0.749996 0.756463 Mn\n0.000004 0.003244 0.503536 Mn\n0.246755 0.249996 0.246464 Mn\n0.753244 0.250003 0.246464 Mn\n0.499996 0.500013 -0.006463 Mn\n-0.000001 0.750000 0.122589 Mn\n0.499999 0.749999 0.375000 Zn\n0.239921 0.249988 0.502127 O\n0.499991 0.991104 0.756782 O\n0.741103 0.749991 0.993217 O\n0.500008 0.508895 0.756782 O\n0.230042 0.749986 0.519525 O\n-0.000000 0.515449 0.759420 O\n0.769956 0.750012 0.519525 O\n0.000012 0.010079 0.247872 O\n0.760079 0.250011 0.502127 O\n0.499986 0.480043 0.230475 O\n0.500013 0.019956 0.230475 O\n0.265448 0.250000 -0.009420 O\n-0.000001 0.984551 0.759420 O\n0.734551 0.249999 -0.009420 O\n-0.000012 0.489921 0.247872 O\n0.258895 0.750008 0.993217 O\n",
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],
"chemical_system": "Mn-O-Zn",
"density": 5.32629614407048,
"density_atomic": 0.09701872981114032,
"volume": 288.60406701371653,
"volume_molar": 6.207193983803835,
"formula_full": "Mn11 Zn1 O16",
"formula_reduced": "Mn11ZnO16",
"formula_anonymous": "AB11C16",
"energy_above_hull": 3.7757230733990137,
"spacegroup": 115
}
]
}