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{
"id": "mp-559430",
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{
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},
{
"id": "mp-1406815",
"created_at": "2022-09-04T14:39:42.990890Z",
"structure_string": "Li2 Ni2 P2 O8 F2\n1.0\n5.203313 0.000000 0.000000\n-0.800028 5.260501 0.000000\n-1.991428 -2.693238 6.428987\nLi Ni P O F\n2 2 2 8 2\ndirect\n0.729233 0.367841 0.198280 Li\n0.270767 0.632159 0.801720 Li\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.686805 0.354478 0.761586 P\n0.313195 0.645522 0.238414 P\n0.624594 0.755999 0.075798 O\n0.304729 0.340672 0.344551 O\n0.695271 0.659328 0.655449 O\n0.257082 0.790888 0.393593 O\n0.375406 0.244001 0.924202 O\n0.742918 0.209112 0.606407 O\n0.110509 0.659884 0.122364 O\n0.889491 0.340116 0.877636 O\n0.866125 0.064585 0.266158 F\n0.133875 0.935415 0.733842 F\n",
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{
"id": "mp-1202327",
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"structure_string": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26\n1.0\n3.604819 9.417895 0.000000\n-3.604819 9.417895 0.000000\n0.000000 4.756056 9.529689\nAl Cu Sb Pb S Cl O\n1 4 1 6 2 4 26\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.112126 0.112126 0.609956 Cu\n0.887874 0.887874 0.390044 Cu\n0.000000 0.000000 0.000000 Sb\n0.190466 0.190466 0.823951 Pb\n0.809534 0.809534 0.176049 Pb\n0.174888 0.699218 0.790709 Pb\n0.699218 0.174888 0.790709 Pb\n0.825112 0.300782 0.209291 Pb\n0.300782 0.825112 0.209291 Pb\n0.265219 0.265219 0.076619 S\n0.734781 0.734781 0.923381 S\n0.342242 0.342242 0.656672 Cl\n0.657758 0.657758 0.343328 Cl\n0.466693 0.466693 0.201205 Cl\n0.533307 0.533307 0.798795 Cl\n0.980463 0.980463 0.198943 O\n0.019537 0.019537 0.801057 O\n0.232193 0.232193 0.449627 O\n0.767807 0.767807 0.550373 O\n0.092336 0.092336 0.309708 O\n0.907664 0.907664 0.690292 O\n0.899657 0.271612 0.972462 O\n0.271612 0.899657 0.972462 O\n0.100343 0.728388 0.027538 O\n0.728388 0.100343 0.027538 O\n0.878248 0.225783 0.561474 O\n0.225783 0.878248 0.561474 O\n0.121752 0.774217 0.438526 O\n0.774217 0.121752 0.438526 O\n0.980597 0.350862 0.666764 O\n0.350862 0.980597 0.666764 O\n0.019403 0.649138 0.333236 O\n0.649138 0.019403 0.333236 O\n0.197864 0.197864 0.031640 O\n0.802136 0.802136 0.968360 O\n0.342572 0.342572 0.943110 O\n0.657428 0.657428 0.056890 O\n0.086747 0.426272 0.156671 O\n0.426272 0.086747 0.156671 O\n0.913253 0.573728 0.843329 O\n0.573728 0.913253 0.843329 O\n",
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"elements": [
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],
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"volume": 647.0622015144032,
"volume_molar": 8.856135586352776,
"formula_full": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26",
"formula_reduced": "AlCu4SbPb6S2(Cl2O13)2",
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"energy": -245.99467706,
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{
"id": "mp-17466",
"created_at": "2022-09-04T14:39:42.907023Z",
"structure_string": "Hf20 Sb12\n1.0\n7.458718 0.000000 0.000000\n0.000000 8.820431 0.000000\n0.000000 0.000000 10.791615\nHf Sb\n20 12\ndirect\n0.801879 0.442347 0.559902 Hf\n0.301879 0.057653 0.940098 Hf\n0.198121 0.942347 0.440098 Hf\n0.698121 0.557653 0.059902 Hf\n0.140646 0.250000 0.716137 Hf\n0.640646 0.250000 0.783863 Hf\n0.859354 0.750000 0.283863 Hf\n0.359354 0.750000 0.216137 Hf\n0.301879 0.442347 0.940098 Hf\n0.801879 0.057653 0.559902 Hf\n0.698121 0.942347 0.059902 Hf\n0.198121 0.557653 0.440098 Hf\n0.194702 0.750000 0.723175 Hf\n0.694702 0.750000 0.776825 Hf\n0.805298 0.250000 0.276825 Hf\n0.305298 0.250000 0.223175 Hf\n0.026960 0.750000 0.989340 Hf\n0.526960 0.750000 0.510660 Hf\n0.973040 0.250000 0.010660 Hf\n0.473040 0.250000 0.489340 Hf\n0.417629 0.750000 0.955422 Sb\n0.917629 0.750000 0.544578 Sb\n0.582371 0.250000 0.044578 Sb\n0.082371 0.250000 0.455422 Sb\n0.574189 0.992093 0.324910 Sb\n0.074189 0.507907 0.175090 Sb\n0.425811 0.492093 0.675090 Sb\n0.925811 0.007907 0.824910 Sb\n0.425811 0.007907 0.675090 Sb\n0.925811 0.492093 0.824910 Sb\n0.574189 0.507907 0.324910 Sb\n0.074189 0.992093 0.175090 Sb\n",
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"formula_full": "Hf20 Sb12",
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{
"id": "mp-1078511",
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"structure_string": "Cu2 As2 Pt2 S4\n1.0\n1.907603 -7.931773 0.000000\n1.907603 7.931773 0.000000\n0.000000 0.000000 5.903730\nCu As Pt S\n2 2 2 4\ndirect\n0.948855 0.051145 0.233323 Cu\n0.051145 0.948855 0.733323 Cu\n0.733260 0.266740 0.633840 As\n0.266740 0.733260 0.133840 As\n0.675931 0.324069 0.243377 Pt\n0.324069 0.675931 0.743377 Pt\n0.916783 0.083217 0.858678 S\n0.083217 0.916783 0.358678 S\n0.616420 0.383580 0.864782 S\n0.383580 0.616420 0.364782 S\n",
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],
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"formula_full": "Cu2 As2 Pt2 S4",
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{
"id": "mp-886902",
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"structure_string": "Ce2 Sm2 O4\n1.0\n-2.489342 2.489342 4.976973\n2.489342 -2.489342 4.976973\n2.489342 2.489342 -4.976973\nCe Sm O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.994876 0.994876 0.000000 Sm\n0.744876 0.244876 0.500000 Sm\n0.745452 0.745452 0.000000 O\n0.241859 0.241859 0.000000 O\n0.495452 0.995452 0.500000 O\n0.004548 0.504548 0.500000 O\n",
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{
"id": "mp-780499",
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n-2.025576 2.523024 4.027531\n3.924692 -2.667794 3.954413\n6.069149 5.289040 -0.019250\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.916678 0.524516 0.148182 Li\n0.083476 0.475244 0.851715 Li\n0.417113 0.024866 0.652187 Li\n0.583163 0.975140 0.347953 Li\n0.095514 0.743573 0.495104 Mn\n0.904507 0.256554 0.504847 Mn\n0.408981 0.755315 0.012150 Fe\n0.589832 0.243410 0.987851 Fe\n0.095907 0.093575 0.167196 B\n0.903815 0.906767 0.832638 B\n0.401516 0.410155 0.329423 B\n0.598843 0.590036 0.670727 B\n0.982895 0.252022 0.043148 O\n0.016976 0.748367 0.956658 O\n0.957077 0.007283 0.314016 O\n0.042844 0.992872 0.685811 O\n0.357341 0.025776 0.150539 O\n0.642398 0.973977 0.849469 O\n0.544965 0.500599 0.185412 O\n0.455745 0.499985 0.815040 O\n0.507823 0.246683 0.453293 O\n0.492342 0.753223 0.546753 O\n0.143293 0.482506 0.344015 O\n0.856953 0.517556 0.655873 O\n",
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{
"id": "mp-561259",
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"structure_string": "Na12 Nb4 O4 F24\n1.0\n5.744802 0.000000 0.000000\n0.000000 5.855001 0.000000\n0.000000 0.000000 17.196060\nNa Nb O F\n12 4 4 24\ndirect\n0.762846 0.485267 0.624792 Na\n0.763844 0.967903 0.242825 Na\n0.782094 0.991847 0.504271 Na\n0.737154 0.514733 0.124792 Na\n0.717906 0.008153 0.004271 Na\n0.237154 0.985267 0.875208 Na\n0.282094 0.508153 0.495729 Na\n0.236156 0.467903 0.257175 Na\n0.736156 0.032097 0.742825 Na\n0.217906 0.491847 0.995729 Na\n0.262846 0.014733 0.375208 Na\n0.263844 0.532097 0.757175 Na\n0.747134 0.490272 0.375149 Nb\n0.752866 0.509728 0.875149 Nb\n0.252866 0.990272 0.124851 Nb\n0.247134 0.009728 0.624851 Nb\n0.986390 0.839005 0.111752 O\n0.486390 0.660995 0.888248 O\n0.013610 0.339005 0.388248 O\n0.513610 0.160995 0.611752 O\n0.580857 0.161374 0.134145 F\n0.655580 0.422506 0.761697 F\n0.919352 0.729477 0.800351 F\n0.874180 0.819749 0.376595 F\n0.270974 0.103794 0.010963 F\n0.080857 0.338626 0.865855 F\n0.344420 0.922506 0.738303 F\n0.080648 0.229477 0.699649 F\n0.155580 0.077494 0.238303 F\n0.919143 0.838626 0.634145 F\n0.729026 0.603794 0.489037 F\n0.946167 0.745295 0.939579 F\n0.844420 0.577494 0.261697 F\n0.419143 0.661374 0.365855 F\n0.770974 0.396206 0.989037 F\n0.053833 0.245295 0.560421 F\n0.580648 0.270523 0.300351 F\n0.446167 0.754705 0.060421 F\n0.125820 0.319749 0.123405 F\n0.553833 0.254705 0.439579 F\n0.374180 0.680251 0.623405 F\n0.419352 0.770523 0.199649 F\n0.625820 0.180251 0.876595 F\n0.229026 0.896206 0.510963 F\n",
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{
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