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{
"id": "mp-556839",
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"structure_string": "Ca2 Bi2 C2 O8 F2\n1.0\n3.473238 0.000000 0.000000\n0.000000 4.555003 0.000000\n0.000000 0.000000 13.378208\nCa Bi C O F\n2 2 2 8 2\ndirect\n0.500000 0.500000 0.404228 Ca\n0.000000 0.000000 0.595772 Ca\n0.000000 0.000000 0.904035 Bi\n0.500000 0.500000 0.095965 Bi\n0.000000 0.000000 0.260015 C\n0.500000 0.500000 0.739985 C\n0.500000 0.744822 0.693825 O\n0.000000 0.755178 0.306175 O\n0.000000 0.000000 0.160874 O\n0.500000 0.500000 0.839126 O\n0.500000 0.255178 0.693825 O\n0.000000 0.244822 0.306175 O\n0.500000 0.000000 0.006251 O\n0.000000 0.500000 0.993749 O\n0.500000 0.000000 0.481640 F\n0.000000 0.500000 0.518360 F\n",
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{
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"structure_string": "Ce2 Ir4\n1.0\n0.000000 3.814277 3.814277\n3.814277 0.000000 3.814277\n3.814277 3.814277 0.000000\nCe Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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"formula_full": "Ce2 Ir4",
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"updated_at": "2021-11-28T01:38:31.518000Z",
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},
{
"id": "mp-1220273",
"created_at": "2022-09-04T14:48:07.817414Z",
"structure_string": "Nd6 Ge3 Se14\n1.0\n5.353078 -9.271803 0.000000\n5.353078 9.271803 0.000000\n0.000000 0.000000 6.098263\nNd Ge Se\n6 3 14\ndirect\n0.893801 0.690680 0.246717 Nd\n0.309320 0.203120 0.246717 Nd\n0.796880 0.106199 0.246717 Nd\n0.439089 0.975444 0.748705 Nd\n0.024556 0.463645 0.748705 Nd\n0.536355 0.560911 0.748705 Nd\n0.000000 0.000000 0.828321 Ge\n0.333333 0.666667 0.330787 Ge\n0.666667 0.333333 0.483115 Ge\n0.000000 0.000000 0.443462 Se\n0.333333 0.666667 0.945852 Se\n0.766048 0.850152 0.990389 Se\n0.149848 0.915896 0.990389 Se\n0.084104 0.233952 0.990389 Se\n0.566968 0.816463 0.492915 Se\n0.183537 0.750506 0.492915 Se\n0.249494 0.433032 0.492915 Se\n0.828026 0.590242 0.723173 Se\n0.409758 0.237784 0.723173 Se\n0.762216 0.171974 0.723173 Se\n0.502375 0.075891 0.232940 Se\n0.924109 0.426483 0.232940 Se\n0.573517 0.497625 0.232940 Se\n",
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"elements": [
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],
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"density": 6.0041791977846914,
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"formula_full": "Nd6 Ge3 Se14",
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"spacegroup": 143
},
{
"id": "mp-1290247",
"created_at": "2022-09-04T14:48:07.819118Z",
"structure_string": "Li2 Co8 O16\n1.0\n-2.819132 -4.898323 -0.001203\n5.709240 -3.305388 5.009204\n-2.842709 1.647503 4.991630\nLi Co O\n2 8 16\ndirect\n0.499998 0.999999 0.000001 Li\n0.999999 0.500001 0.499999 Li\n0.750613 0.247094 0.251761 Co\n0.249387 0.752906 0.748239 Co\n0.248511 0.247078 0.252048 Co\n0.751489 0.752922 0.747953 Co\n0.000000 0.500001 0.000000 Co\n0.500001 0.999998 0.499999 Co\n0.000001 0.999999 0.500000 Co\n0.499999 0.500002 0.000003 Co\n0.999558 0.268430 0.041016 O\n0.500023 0.771726 0.537686 O\n0.000442 0.731570 0.958989 O\n0.499978 0.228273 0.462309 O\n0.236337 0.476374 0.222655 O\n0.745822 0.980875 0.713538 O\n0.499315 0.255454 0.044384 O\n0.000339 0.767482 0.538692 O\n0.761885 0.477052 0.221364 O\n0.254383 0.980699 0.713645 O\n0.238113 0.522949 0.778636 O\n0.745620 0.019299 0.286353 O\n0.500683 0.744549 0.955612 O\n0.999663 0.232514 0.461313 O\n0.763662 0.523628 0.777345 O\n0.254178 0.019123 0.286461 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.410298022222746,
"density_atomic": 0.09314851795885207,
"volume": 279.124140348485,
"volume_molar": 6.465095625740662,
"formula_full": "Li2 Co8 O16",
"formula_reduced": "Li(CoO2)4",
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"energy": -173.58252119,
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"spacegroup": 10
},
{
"id": "mp-1186366",
"created_at": "2022-09-04T14:48:07.820661Z",
"structure_string": "P1 Au3\n1.0\n-2.036938 2.036938 4.253574\n2.036938 -2.036938 4.253574\n2.036938 2.036938 -4.253574\nP Au\n1 3\ndirect\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"density": 14.627884478932884,
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"volume": 70.59429483762892,
"volume_molar": 10.628219509128567,
"formula_full": "P1 Au3",
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},
{
"id": "mp-1103978",
"created_at": "2022-09-04T14:48:07.821947Z",
"structure_string": "Tb10 Ir4\n1.0\n0.000000 6.523912 0.000000\n-0.006246 0.000000 7.204962\n7.901150 -3.261956 -0.929223\nTb Ir\n10 4\ndirect\n0.971234 0.917696 0.182622 Tb\n0.788612 0.582304 0.817378 Tb\n0.028766 0.082304 0.817378 Tb\n0.211388 0.417696 0.182622 Tb\n0.653714 0.818112 0.440885 Tb\n0.212829 0.681888 0.559115 Tb\n0.346286 0.181888 0.559115 Tb\n0.787171 0.318112 0.440885 Tb\n0.428557 0.750000 0.000000 Tb\n0.571443 0.250000 0.000000 Tb\n0.825835 0.573000 0.220369 Ir\n0.605466 0.927000 0.779631 Ir\n0.174165 0.427000 0.779631 Ir\n0.394534 0.073000 0.220369 Ir\n",
"nsites": 14,
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"elements": [
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],
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"density": 10.544584213272753,
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"volume": 371.35204151630063,
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"formula_full": "Tb10 Ir4",
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"spacegroup": 15
},
{
"id": "mp-1210985",
"created_at": "2022-09-04T14:48:07.827483Z",
"structure_string": "Na24 La8 P16 O64\n1.0\n5.430442 0.000000 0.000000\n0.000000 14.171534 0.000000\n0.000000 0.000000 19.008873\nNa La P O\n24 8 16 64\ndirect\n0.017650 0.783295 0.506389 Na\n0.982350 0.216705 0.006389 Na\n0.982350 0.283295 0.506389 Na\n0.017650 0.716705 0.006389 Na\n0.012205 0.047665 0.852147 Na\n0.987795 0.952335 0.352147 Na\n0.987795 0.547665 0.852147 Na\n0.012205 0.452335 0.352147 Na\n0.010390 0.138194 0.671586 Na\n0.989610 0.861806 0.171586 Na\n0.989610 0.638194 0.671586 Na\n0.010390 0.361806 0.171586 Na\n0.525366 0.202694 0.768065 Na\n0.474634 0.797306 0.268065 Na\n0.474634 0.702694 0.768065 Na\n0.525366 0.297306 0.268065 Na\n0.460586 0.032643 0.611904 Na\n0.539414 0.967357 0.111904 Na\n0.539414 0.532643 0.611904 Na\n0.460586 0.467357 0.111904 Na\n0.502911 0.115536 0.948982 Na\n0.497089 0.884464 0.448982 Na\n0.497089 0.615536 0.948982 Na\n0.502911 0.384464 0.448982 Na\n0.068560 0.386204 0.696993 La\n0.931440 0.613796 0.196993 La\n0.931440 0.886204 0.696993 La\n0.068560 0.113796 0.196993 La\n0.445259 0.365280 0.925467 La\n0.554741 0.634720 0.425467 La\n0.554741 0.865280 0.925467 La\n0.445259 0.134720 0.425467 La\n0.031240 0.524944 0.519518 P\n0.968760 0.475056 0.019518 P\n0.968760 0.024944 0.519518 P\n0.031240 0.975056 0.019518 P\n0.014523 0.770151 0.847132 P\n0.985477 0.229849 0.347132 P\n0.985477 0.270151 0.847132 P\n0.014523 0.729849 0.347132 P\n0.526111 0.480385 0.776370 P\n0.473889 0.519615 0.276370 P\n0.473889 0.980385 0.776370 P\n0.526111 0.019615 0.276370 P\n0.540390 0.273464 0.603214 P\n0.459610 0.726536 0.103214 P\n0.459610 0.773464 0.603214 P\n0.540390 0.226536 0.103214 P\n0.415832 0.196411 0.648612 O\n0.584168 0.803589 0.148612 O\n0.584168 0.696411 0.648612 O\n0.415832 0.303589 0.148612 O\n0.308705 0.529840 0.737387 O\n0.691295 0.470160 0.237387 O\n0.691295 0.029840 0.737387 O\n0.308705 0.970160 0.237387 O\n0.095435 0.121894 0.504598 O\n0.904565 0.878106 0.004598 O\n0.904565 0.621894 0.504598 O\n0.095435 0.378106 0.004598 O\n0.194331 0.218909 0.888584 O\n0.805669 0.781091 0.388584 O\n0.805669 0.718909 0.888584 O\n0.194331 0.281091 0.388584 O\n0.314033 0.532264 0.503400 O\n0.685967 0.467736 0.003400 O\n0.685967 0.032264 0.503400 O\n0.314033 0.967736 0.003400 O\n0.088110 0.552607 0.973289 O\n0.911890 0.447393 0.473289 O\n0.911890 0.052607 0.973289 O\n0.088110 0.947393 0.473289 O\n0.227348 0.008637 0.740373 O\n0.772652 0.991363 0.240373 O\n0.772652 0.508637 0.740373 O\n0.227348 0.491363 0.240373 O\n0.410290 0.370111 0.615959 O\n0.589710 0.629889 0.115959 O\n0.589710 0.870111 0.615959 O\n0.410290 0.129889 0.115959 O\n0.484619 0.371915 0.774131 O\n0.515381 0.628085 0.274131 O\n0.515381 0.871915 0.774131 O\n0.484619 0.128085 0.274131 O\n0.032773 0.378311 0.849655 O\n0.967227 0.621689 0.349655 O\n0.967227 0.878311 0.849655 O\n0.032773 0.121689 0.349655 O\n0.179595 0.781519 0.623348 O\n0.820405 0.218481 0.123348 O\n0.820405 0.281519 0.623348 O\n0.179595 0.718481 0.123348 O\n0.011105 0.738024 0.768653 O\n0.988895 0.261976 0.268653 O\n0.988895 0.238024 0.768653 O\n0.011105 0.761976 0.268653 O\n0.470143 0.012891 0.854788 O\n0.529857 0.987109 0.354788 O\n0.529857 0.512891 0.854788 O\n0.470143 0.487109 0.354788 O\n0.007523 0.003317 0.599526 O\n0.992477 0.996683 0.099526 O\n0.992477 0.503317 0.599526 O\n0.007523 0.496683 0.099526 O\n0.733400 0.243373 0.880554 O\n0.266600 0.756627 0.380554 O\n0.266600 0.743373 0.880554 O\n0.733400 0.256627 0.380554 O\n0.527641 0.251148 0.522778 O\n0.472359 0.748852 0.022778 O\n0.472359 0.751148 0.522778 O\n0.527641 0.248852 0.022778 O\n",
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"formula_full": "Na24 La8 P16 O64",
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{
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"structure_string": "Na1 Nd9 Ge6 O26\n1.0\n4.931046 -8.540822 0.000000\n4.931046 8.540822 0.000000\n0.000000 0.000000 7.183449\nNa Nd Ge O\n1 9 6 26\ndirect\n0.000000 0.000000 0.491541 Na\n0.333333 0.666667 0.997867 Nd\n0.333333 0.666667 0.500092 Nd\n0.000000 0.000000 0.000202 Nd\n0.661250 0.097459 0.748362 Nd\n0.902541 0.563791 0.748362 Nd\n0.436209 0.338750 0.748362 Nd\n0.671150 0.572161 0.249189 Nd\n0.427839 0.098990 0.249189 Nd\n0.901010 0.328850 0.249189 Nd\n0.264417 0.961067 0.747746 Ge\n0.038933 0.303350 0.747746 Ge\n0.696650 0.735583 0.747746 Ge\n0.063745 0.705748 0.247753 Ge\n0.294252 0.357997 0.247753 Ge\n0.642003 0.936255 0.247753 Ge\n0.348180 0.096139 0.562686 O\n0.903861 0.252041 0.562686 O\n0.747959 0.651820 0.562686 O\n0.013613 0.574840 0.055050 O\n0.425160 0.438773 0.055050 O\n0.561227 0.986387 0.055050 O\n0.013428 0.580285 0.444425 O\n0.419715 0.433144 0.444425 O\n0.566856 0.986572 0.444425 O\n0.328258 0.089052 0.942964 O\n0.910948 0.239206 0.942964 O\n0.760794 0.671742 0.942964 O\n0.348412 0.838254 0.748316 O\n0.161746 0.510158 0.748316 O\n0.489842 0.651588 0.748316 O\n0.970053 0.814493 0.240554 O\n0.185507 0.155560 0.240554 O\n0.844440 0.029947 0.240554 O\n0.666667 0.333333 0.758198 O\n0.666667 0.333333 0.250239 O\n0.059598 0.853330 0.763673 O\n0.146670 0.206268 0.763673 O\n0.793732 0.940402 0.763673 O\n0.272866 0.806787 0.249903 O\n0.193213 0.466078 0.249903 O\n0.533922 0.727134 0.249903 O\n",
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{
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"structure_string": "Rb1 Mg14 Sb1\n1.0\n6.607256 -0.009019 0.000000\n-3.311439 5.735580 0.000000\n0.000000 0.000000 10.616582\nRb Mg Sb\n1 14 1\ndirect\n0.168729 0.334364 0.125000 Rb\n0.166850 0.333425 0.625000 Mg\n0.163512 0.831756 0.625000 Mg\n0.665075 0.325083 0.125000 Mg\n0.668310 0.336973 0.625000 Mg\n0.665075 0.839992 0.125000 Mg\n0.668310 0.831336 0.625000 Mg\n0.339137 0.160492 0.390412 Mg\n0.339137 0.160492 0.859588 Mg\n0.339137 0.678645 0.390412 Mg\n0.339137 0.678645 0.859588 Mg\n0.819088 0.159544 0.392101 Mg\n0.819088 0.159544 0.857899 Mg\n0.829947 0.664974 0.371878 Mg\n0.829947 0.664974 0.878122 Mg\n0.179522 0.839761 0.125000 Sb\n",
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{
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"formula_full": "Sr2 V8 O20",
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},
{
"id": "mp-1177037",
"created_at": "2022-09-04T14:48:07.833910Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.639409 0.000000 0.000000\n0.121898 8.715322 0.000000\n0.436192 0.148889 12.346936\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.918889 0.080837 0.695528 Li\n0.921885 0.697494 0.758723 Li\n0.791637 0.781316 0.176645 Li\n0.707502 0.278944 0.326397 Li\n0.575668 0.192904 0.739740 Li\n0.577812 0.584463 0.802753 Li\n0.422114 0.418244 0.198360 Li\n0.421209 0.805317 0.264161 Li\n0.291528 0.718960 0.672455 Li\n0.208695 0.216521 0.827175 Li\n0.087957 0.305167 0.238152 Li\n0.081535 0.917177 0.303070 Li\n0.748474 0.036935 0.897985 Mn\n0.747882 0.957776 0.391208 Mn\n0.251769 0.040876 0.608564 Mn\n0.246901 0.542360 0.890029 Mn\n0.252420 0.962594 0.101169 Mn\n0.248642 0.463706 0.398947 Mn\n0.752005 0.531955 0.607843 V\n0.753189 0.459190 0.110466 V\n0.964858 0.250851 0.492798 P\n0.895892 0.382852 0.852010 P\n0.899183 0.100317 0.153840 P\n0.600845 0.598413 0.350284 P\n0.602302 0.886028 0.640513 P\n0.539314 0.748900 0.005975 P\n0.461037 0.247498 0.997114 P\n0.396519 0.115922 0.359961 P\n0.396145 0.400627 0.657817 P\n0.100569 0.901644 0.844665 P\n0.105448 0.617739 0.139754 P\n0.038576 0.746883 0.504974 P\n0.951199 0.866083 0.433370 O\n0.918613 0.893308 0.849503 O\n0.929293 0.679282 0.595449 O\n0.930580 0.595740 0.165674 O\n0.898544 0.369760 0.573188 O\n0.857034 0.213450 0.820380 O\n0.851380 0.408896 0.971494 O\n0.858455 0.980388 0.246614 O\n0.845768 0.264749 0.188187 O\n0.832670 0.176559 0.434071 O\n0.829655 0.043601 0.051711 O\n0.805057 0.502106 0.781860 O\n0.694655 0.005407 0.702003 O\n0.672930 0.547008 0.455020 O\n0.670724 0.667110 0.068164 O\n0.649827 0.758801 0.307433 O\n0.634568 0.897514 0.517416 O\n0.639692 0.717442 0.678215 O\n0.641081 0.475956 0.260439 O\n0.608931 0.868603 0.926507 O\n0.570521 0.178386 0.905567 O\n0.577399 0.393502 0.653233 O\n0.573526 0.093739 0.334488 O\n0.546836 0.360561 0.068211 O\n0.454502 0.635345 0.934926 O\n0.424953 0.908445 0.665419 O\n0.418678 0.608309 0.355225 O\n0.431221 0.818167 0.097261 O\n0.397197 0.125337 0.077962 O\n0.358211 0.524783 0.748225 O\n0.358936 0.285444 0.322346 O\n0.365034 0.105890 0.483194 O\n0.348262 0.239645 0.698065 O\n0.327361 0.324962 0.937173 O\n0.323803 0.457545 0.555305 O\n0.303859 0.996579 0.298697 O\n0.201694 0.497771 0.202191 O\n0.172040 0.957024 0.946501 O\n0.172966 0.821131 0.561433 O\n0.151483 0.739566 0.806049 O\n0.138952 0.023088 0.752407 O\n0.134473 0.604491 0.016122 O\n0.141755 0.787034 0.174717 O\n0.099558 0.627194 0.421877 O\n0.071515 0.402049 0.829919 O\n0.074549 0.320423 0.402329 O\n0.080454 0.109273 0.150575 O\n0.051208 0.132140 0.564809 O\n",
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],
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"volume_molar": 6.9982198902243,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
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{
"id": "mp-541923",
"created_at": "2022-09-04T14:48:07.835339Z",
"structure_string": "Tl4 Cu20 Se12\n1.0\n12.924359 0.000000 0.000000\n0.000000 12.924359 0.000000\n0.000000 0.000000 3.947788\nTl Cu Se\n4 20 12\ndirect\n0.107245 0.107245 0.000000 Tl\n0.607245 0.392755 0.500000 Tl\n0.392755 0.607245 0.500000 Tl\n0.892755 0.892755 0.000000 Tl\n0.180101 0.819899 0.000000 Cu\n0.319899 0.319899 0.500000 Cu\n0.680101 0.680101 0.500000 Cu\n0.819899 0.180101 0.000000 Cu\n0.420725 0.212771 0.000000 Cu\n0.712771 0.079275 0.500000 Cu\n0.287229 0.920725 0.500000 Cu\n0.579275 0.787229 0.000000 Cu\n0.079275 0.712771 0.500000 Cu\n0.920725 0.287229 0.500000 Cu\n0.212771 0.420725 0.000000 Cu\n0.787229 0.579275 0.000000 Cu\n0.397124 0.014230 0.000000 Cu\n0.514230 0.102876 0.500000 Cu\n0.485770 0.897124 0.500000 Cu\n0.602876 0.985770 0.000000 Cu\n0.102876 0.514230 0.500000 Cu\n0.897124 0.485770 0.500000 Cu\n0.014230 0.397124 0.000000 Cu\n0.985770 0.602876 0.000000 Cu\n0.398868 0.398868 0.000000 Se\n0.898868 0.101132 0.500000 Se\n0.101132 0.898868 0.500000 Se\n0.601132 0.601132 0.000000 Se\n0.175016 0.618244 0.000000 Se\n0.118244 0.324984 0.500000 Se\n0.881756 0.675016 0.500000 Se\n0.824984 0.381756 0.000000 Se\n0.324984 0.118244 0.500000 Se\n0.675016 0.881756 0.500000 Se\n0.618244 0.175016 0.000000 Se\n0.381756 0.824984 0.000000 Se\n",
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],
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}
]
}