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{
"id": "mp-1074327",
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"structure_string": "Mg16 Si12\n1.0\n5.859800 0.000000 0.000000\n2.277282 7.298900 0.000000\n1.330225 0.840989 12.422530\nMg Si\n16 12\ndirect\n0.994446 0.286173 0.977744 Mg\n0.502722 0.319359 0.895025 Mg\n0.678955 0.096457 0.467927 Mg\n0.587419 0.769840 0.243042 Mg\n0.922987 0.947821 0.814881 Mg\n0.393719 0.940748 0.914550 Mg\n0.858528 0.438316 0.406030 Mg\n0.079608 0.759501 0.364267 Mg\n0.920465 0.625009 0.592314 Mg\n0.310805 0.620845 0.730943 Mg\n0.797206 0.132191 0.231652 Mg\n0.253289 0.097278 0.351577 Mg\n0.505624 0.942130 0.674871 Mg\n0.710585 0.285309 0.662547 Mg\n0.540335 0.475661 0.108611 Mg\n0.053517 0.475808 0.175781 Mg\n0.179404 0.234511 0.572785 Si\n0.515205 0.782526 0.474531 Si\n0.201213 0.652328 0.967952 Si\n0.744993 0.030077 0.030874 Si\n0.774255 0.555463 0.801466 Si\n0.162454 0.293997 0.763185 Si\n0.406457 0.405514 0.326109 Si\n0.142828 0.849767 0.122714 Si\n0.402885 0.492072 0.507596 Si\n0.088980 0.933611 0.581989 Si\n0.788471 0.672918 0.978523 Si\n0.339478 0.103822 0.124642 Si\n",
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{
"id": "mp-1188412",
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"structure_string": "Nd4 Mg7 Ge6\n1.0\n2.219380 8.340689 0.000000\n-2.219380 8.340689 0.000000\n0.000000 6.721844 10.609355\nNd Mg Ge\n4 7 6\ndirect\n0.266485 0.266485 0.613354 Nd\n0.733515 0.733515 0.386646 Nd\n0.370088 0.370088 0.839382 Nd\n0.629912 0.629912 0.160618 Nd\n0.039838 0.039838 0.861171 Mg\n0.960162 0.960162 0.138829 Mg\n0.062348 0.062348 0.603233 Mg\n0.937652 0.937652 0.396767 Mg\n0.689751 0.689751 0.846568 Mg\n0.310249 0.310249 0.153432 Mg\n0.500000 0.500000 0.500000 Mg\n0.120556 0.120556 0.347839 Ge\n0.879444 0.879444 0.652161 Ge\n0.149519 0.149519 0.976614 Ge\n0.850481 0.850481 0.023386 Ge\n0.609306 0.609306 0.687772 Ge\n0.390694 0.390694 0.312228 Ge\n",
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"formula_full": "Nd4 Mg7 Ge6",
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},
{
"id": "mp-619061",
"created_at": "2022-09-04T14:42:47.377491Z",
"structure_string": "Yb16 S24\n1.0\n-6.418249 6.418249 6.418249\n6.418249 -6.418249 6.418249\n6.418249 6.418249 -6.418249\nYb S\n16 24\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.250000 0.547988 0.297988 Yb\n0.750000 0.952012 0.202012 Yb\n0.547988 0.297988 0.250000 Yb\n0.952012 0.202012 0.750000 Yb\n0.297988 0.250000 0.547988 Yb\n0.202012 0.750000 0.952012 Yb\n0.750000 0.452012 0.702012 Yb\n0.250000 0.047988 0.797988 Yb\n0.452012 0.702012 0.750000 Yb\n0.047988 0.797988 0.250000 Yb\n0.702012 0.750000 0.452012 Yb\n0.797988 0.250000 0.047988 Yb\n0.280045 0.763021 0.218363 S\n0.455342 0.736979 0.017024 S\n0.219955 0.438317 0.482976 S\n0.044658 0.061683 0.281637 S\n0.763021 0.218363 0.280045 S\n0.736979 0.017024 0.455342 S\n0.438317 0.482976 0.219955 S\n0.061683 0.281637 0.044658 S\n0.218363 0.280045 0.763021 S\n0.017024 0.455342 0.736979 S\n0.482976 0.219955 0.438317 S\n0.281637 0.044658 0.061683 S\n0.719955 0.236979 0.781637 S\n0.544658 0.263021 0.982976 S\n0.780045 0.561683 0.517024 S\n0.955342 0.938317 0.718363 S\n0.236979 0.781637 0.719955 S\n0.263021 0.982976 0.544658 S\n0.561683 0.517024 0.780045 S\n0.938317 0.718363 0.955342 S\n0.781637 0.719955 0.236979 S\n0.982976 0.544658 0.263021 S\n0.517024 0.780045 0.561683 S\n0.718363 0.955342 0.938317 S\n",
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"formula_full": "Yb16 S24",
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{
"id": "mp-1179214",
"created_at": "2022-09-04T14:42:47.379886Z",
"structure_string": "Te1 C16 I4 N2\n1.0\n9.224453 0.000000 0.000000\n-4.612226 4.612226 6.605115\n0.000000 -9.224453 0.000000\nTe C I N\n1 16 4 2\ndirect\n0.000000 0.000000 0.000000 Te\n0.316829 0.633658 0.693897 C\n0.316829 0.633658 0.939761 C\n0.693897 0.633658 0.316829 C\n0.939761 0.633658 0.316829 C\n0.683171 0.366342 0.306103 C\n0.683171 0.366342 0.060239 C\n0.306103 0.366342 0.683171 C\n0.060239 0.366342 0.683171 C\n0.393132 0.786264 0.692097 C\n0.393132 0.786264 0.094166 C\n0.692097 0.786264 0.393132 C\n0.094166 0.786264 0.393132 C\n0.606868 0.213736 0.307903 C\n0.606868 0.213736 0.905834 C\n0.307903 0.213736 0.606868 C\n0.905834 0.213736 0.606868 C\n0.312612 0.000000 0.687388 I\n0.687388 0.000000 0.312612 I\n0.687388 0.000000 0.687388 I\n0.312612 0.000000 0.312612 I\n0.250000 0.500000 0.750000 N\n0.750000 0.500000 0.250000 N\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "C-I-N-Te",
"density": 2.5273068488705612,
"density_atomic": 0.04092288166337964,
"volume": 562.0327568618376,
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"formula_full": "Te1 C16 I4 N2",
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},
{
"id": "mp-1214678",
"created_at": "2022-09-04T14:42:47.383441Z",
"structure_string": "Ca2 H12 C12 Br4 O16\n1.0\n8.539038 5.574867 0.000000\n-8.539038 5.574867 0.000000\n0.000000 1.830667 6.431529\nCa H C Br O\n2 12 12 4 16\ndirect\n0.800434 0.800434 0.142958 Ca\n0.199566 0.199566 0.857042 Ca\n0.709020 0.799469 0.606874 H\n0.290980 0.200531 0.393126 H\n0.200531 0.290980 0.393126 H\n0.799469 0.709020 0.606874 H\n0.078745 0.988323 0.279908 H\n0.921255 0.011677 0.720092 H\n0.011677 0.921255 0.720092 H\n0.988323 0.078745 0.279908 H\n0.799778 0.101163 0.434136 H\n0.200222 0.898837 0.565864 H\n0.898837 0.200222 0.565864 H\n0.101163 0.799778 0.434136 H\n0.429991 0.094802 0.046489 C\n0.570009 0.905198 0.953511 C\n0.905198 0.570009 0.953511 C\n0.094802 0.429991 0.046489 C\n0.612780 0.999964 0.112183 C\n0.387220 0.000036 0.887817 C\n0.000036 0.387220 0.887817 C\n0.999964 0.612780 0.112183 C\n0.542144 0.091356 0.145666 C\n0.457856 0.908644 0.854334 C\n0.908644 0.457856 0.854334 C\n0.091356 0.542144 0.145666 C\n0.596174 0.214662 0.331611 Br\n0.403826 0.785338 0.668389 Br\n0.785338 0.403826 0.668389 Br\n0.214662 0.596174 0.331611 Br\n0.570861 0.570861 0.287754 O\n0.429139 0.429139 0.712246 O\n0.883080 0.116920 0.500000 O\n0.116920 0.883080 0.500000 O\n0.767903 0.767903 0.513807 O\n0.232097 0.232097 0.486193 O\n0.360218 0.170130 0.079894 O\n0.639782 0.829870 0.920106 O\n0.829870 0.639782 0.920106 O\n0.170130 0.360218 0.079894 O\n0.709936 0.989061 0.201613 O\n0.290064 0.010939 0.798387 O\n0.010939 0.290064 0.798387 O\n0.989061 0.709936 0.201613 O\n0.971207 0.971207 0.809911 O\n0.028793 0.028793 0.190089 O\n",
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{
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"structure_string": "Y2 Co4 O8\n1.0\n5.334072 -3.059140 0.000000\n5.334072 3.059140 0.000000\n3.579627 0.000000 4.999693\nY Co O\n2 4 8\ndirect\n0.620901 0.620901 0.620901 Y\n0.379099 0.379099 0.379099 Y\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.757973 0.195386 0.757973 O\n0.242027 0.242027 0.804614 O\n0.804614 0.242027 0.242027 O\n0.234497 0.234497 0.234497 O\n0.757973 0.757973 0.195386 O\n0.242027 0.804614 0.242027 O\n0.195386 0.757973 0.757973 O\n0.765503 0.765503 0.765503 O\n",
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{
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"structure_string": "K4 Y8 Cl28\n1.0\n12.665925 0.000000 0.000000\n0.000000 6.975496 0.000000\n0.000000 0.201624 13.548336\nK Y Cl\n4 8 28\ndirect\n0.200439 0.751408 0.037464 K\n0.799561 0.248592 0.962536 K\n0.700439 0.248592 0.462536 K\n0.299561 0.751408 0.537464 K\n0.538315 0.776094 0.237724 Y\n0.461685 0.223906 0.762276 Y\n0.038315 0.223906 0.262276 Y\n0.961685 0.776094 0.737724 Y\n0.840583 0.727591 0.248205 Y\n0.159417 0.272409 0.751795 Y\n0.340583 0.272409 0.251795 Y\n0.659417 0.727591 0.748205 Y\n0.974503 0.945727 0.136010 Cl\n0.025497 0.054273 0.863990 Cl\n0.474503 0.054273 0.363990 Cl\n0.525497 0.945727 0.636010 Cl\n0.685965 0.747135 0.388621 Cl\n0.314035 0.252865 0.611379 Cl\n0.185965 0.252865 0.111379 Cl\n0.814035 0.747135 0.888621 Cl\n0.679476 0.516745 0.174833 Cl\n0.320524 0.483255 0.825167 Cl\n0.179476 0.483255 0.325167 Cl\n0.820524 0.516745 0.674833 Cl\n0.925533 0.978299 0.376210 Cl\n0.074467 0.021701 0.623790 Cl\n0.425533 0.021701 0.123790 Cl\n0.574467 0.978299 0.876210 Cl\n0.942899 0.465320 0.131859 Cl\n0.057101 0.534680 0.868141 Cl\n0.442899 0.534680 0.368141 Cl\n0.557101 0.465320 0.631859 Cl\n0.703621 0.997544 0.175528 Cl\n0.296379 0.002456 0.824472 Cl\n0.203621 0.002456 0.324472 Cl\n0.796379 0.997544 0.675528 Cl\n0.912325 0.457025 0.375262 Cl\n0.087675 0.542975 0.624738 Cl\n0.412325 0.542975 0.124738 Cl\n0.587675 0.457025 0.875262 Cl\n",
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{
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"structure_string": "Rb3 Au1 F6\n1.0\n-0.214070 1.218298 -7.255212\n-4.033698 -7.389481 0.667493\n-3.167082 6.585164 -0.869883\nRb Au F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.790971 0.074265 0.269685 F\n0.209029 0.925735 0.730315 F\n0.784176 0.796749 0.668172 F\n0.215824 0.203251 0.331828 F\n0.044142 0.767467 0.982686 F\n0.955858 0.232533 0.017314 F\n",
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{
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{
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"structure_string": "Ba8 La4 Bi4 O24\n1.0\n8.933914 0.000000 -0.000000\n0.000000 8.933914 0.000000\n-0.000000 0.000000 8.933914\nBa La Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 La\n0.250000 0.750000 0.750000 La\n0.750000 0.250000 0.750000 La\n0.750000 0.750000 0.250000 La\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.223708 0.280385 0.511825 O\n0.223708 0.719615 0.488175 O\n0.776292 0.280385 0.488175 O\n0.776292 0.719615 0.511825 O\n0.280385 0.511825 0.223708 O\n0.719615 0.488175 0.223708 O\n0.280385 0.488175 0.776292 O\n0.719615 0.511825 0.776292 O\n0.511825 0.223708 0.280385 O\n0.488175 0.223708 0.719615 O\n0.488175 0.776292 0.280385 O\n0.511825 0.776292 0.719615 O\n0.276292 0.219615 0.988175 O\n0.276292 0.780385 0.011825 O\n0.723708 0.219615 0.011825 O\n0.723708 0.780385 0.988175 O\n0.219615 0.988175 0.276292 O\n0.780385 0.011825 0.276292 O\n0.219615 0.011825 0.723708 O\n0.780385 0.988175 0.723708 O\n0.988175 0.276292 0.219615 O\n0.011825 0.276292 0.780385 O\n0.011825 0.723708 0.219615 O\n0.988175 0.723708 0.780385 O\n",
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"formula_full": "Ba8 La4 Bi4 O24",
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}