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{
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{
"id": "mp-738618",
"created_at": "2022-09-04T14:41:24.722577Z",
"structure_string": "Nd2 H64 C16 N8 Cl14\n1.0\n8.845825 0.000000 0.000000\n0.000000 10.572039 0.000000\n0.000000 0.000000 13.620250\nNd H C N Cl\n2 64 16 8 14\ndirect\n0.070116 0.500000 0.500000 Nd\n0.929884 0.000000 0.000000 Nd\n0.035223 0.895668 0.755755 H\n0.035223 0.104332 0.244245 H\n0.964777 0.604332 0.255755 H\n0.964777 0.395668 0.744245 H\n0.017806 0.775392 0.677501 H\n0.017806 0.224608 0.322499 H\n0.982194 0.724608 0.177501 H\n0.982194 0.275392 0.822499 H\n0.376653 0.678356 0.433376 H\n0.376653 0.321644 0.566624 H\n0.623347 0.821644 0.933376 H\n0.623347 0.178356 0.066624 H\n0.457640 0.822742 0.442332 H\n0.457640 0.177258 0.557668 H\n0.542360 0.677258 0.942332 H\n0.542360 0.322742 0.057668 H\n0.168231 0.882765 0.555867 H\n0.168231 0.117235 0.444133 H\n0.831769 0.617235 0.055867 H\n0.831769 0.382765 0.944133 H\n0.266799 0.866732 0.669489 H\n0.266799 0.133268 0.330511 H\n0.733201 0.633268 0.169489 H\n0.733201 0.366732 0.830511 H\n0.182396 0.015364 0.637690 H\n0.182396 0.984636 0.362310 H\n0.817604 0.484636 0.137690 H\n0.817604 0.515364 0.862310 H\n0.901681 0.034743 0.640550 H\n0.901681 0.965257 0.359450 H\n0.098319 0.465257 0.140550 H\n0.098319 0.534743 0.859450 H\n0.791985 0.904434 0.684058 H\n0.791985 0.095566 0.315942 H\n0.208015 0.595566 0.184058 H\n0.208015 0.404434 0.815942 H\n0.874027 0.898527 0.564256 H\n0.874027 0.101473 0.435744 H\n0.125973 0.601473 0.064256 H\n0.125973 0.398527 0.935744 H\n0.538337 0.814172 0.273531 H\n0.538337 0.185828 0.726469 H\n0.461663 0.685828 0.773531 H\n0.461663 0.314172 0.226469 H\n0.338781 0.792731 0.284384 H\n0.338781 0.207269 0.715616 H\n0.661219 0.707269 0.784384 H\n0.661219 0.292731 0.215616 H\n0.458107 0.658710 0.263648 H\n0.458107 0.341290 0.736352 H\n0.541893 0.841290 0.763648 H\n0.541893 0.158710 0.236352 H\n0.616948 0.578136 0.408179 H\n0.616948 0.421864 0.591821 H\n0.383052 0.921864 0.908179 H\n0.383052 0.078136 0.091821 H\n0.613685 0.668665 0.518998 H\n0.613685 0.331335 0.481002 H\n0.386315 0.831335 0.018998 H\n0.386315 0.168665 0.981002 H\n0.704527 0.730907 0.412345 H\n0.704527 0.269093 0.587655 H\n0.295473 0.769093 0.912345 H\n0.295473 0.230907 0.087655 H\n0.171802 0.913023 0.632499 C\n0.171802 0.086977 0.367501 C\n0.828198 0.586977 0.132499 C\n0.828198 0.413023 0.867501 C\n0.889460 0.932118 0.639436 C\n0.889460 0.067882 0.360564 C\n0.110540 0.567882 0.139436 C\n0.110540 0.432118 0.860564 C\n0.449535 0.750705 0.299864 C\n0.449535 0.249295 0.700136 C\n0.550465 0.749295 0.799864 C\n0.550465 0.250705 0.200136 C\n0.610122 0.673472 0.438666 C\n0.610122 0.326528 0.561334 C\n0.389878 0.826528 0.938666 C\n0.389878 0.173472 0.061334 C\n0.028746 0.873023 0.681577 N\n0.028746 0.126977 0.318423 N\n0.971254 0.626977 0.181577 N\n0.971254 0.373023 0.818423 N\n0.465019 0.732982 0.407869 N\n0.465019 0.267018 0.592131 N\n0.534981 0.767018 0.907869 N\n0.534981 0.232982 0.092131 N\n0.060880 0.731905 0.405891 Cl\n0.060880 0.268095 0.594109 Cl\n0.939119 0.768095 0.905891 Cl\n0.939119 0.231905 0.094109 Cl\n0.872084 0.587577 0.642678 Cl\n0.872084 0.412423 0.357322 Cl\n0.127916 0.912423 0.142678 Cl\n0.127916 0.087577 0.857322 Cl\n0.302358 0.578647 0.619996 Cl\n0.302358 0.421353 0.380004 Cl\n0.697642 0.921353 0.119996 Cl\n0.697642 0.078647 0.880004 Cl\n0.515209 0.000000 0.500000 Cl\n0.484791 0.500000 0.000000 Cl\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Cl-H-N-Nd",
"density": 1.503857601123044,
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"volume": 1273.7440814050453,
"volume_molar": 7.375640529267387,
"formula_full": "Nd2 H64 C16 N8 Cl14",
"formula_reduced": "NdH32C8N4Cl7",
"formula_anonymous": "AB4C7D8E32",
"energy": -528.50728802,
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"updated_at": "2021-11-28T01:35:18.139000Z",
"spacegroup": 18
},
{
"id": "mp-1520670",
"created_at": "2022-09-04T14:41:28.807165Z",
"structure_string": "Ba2 Ca2 Dy2 Bi2 O12\n1.0\n5.978537 -0.004666 0.010788\n-0.002234 6.059563 -0.010212\n0.017444 -0.012498 8.541702\nBa Ca Dy Bi O\n2 2 2 2 12\ndirect\n0.994565 0.033068 0.250277 Ba\n0.005435 0.966932 0.749723 Ba\n0.509322 0.540779 0.251759 Ca\n0.490678 0.459221 0.748241 Ca\n0.500000 0.000000 -0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.204527 0.219020 0.962123 O\n0.308613 0.707971 0.557699 O\n0.795473 0.780980 0.037877 O\n0.691387 0.292029 0.442301 O\n0.288888 0.696128 0.938094 O\n0.217010 0.206071 0.532302 O\n0.711112 0.303872 0.061906 O\n0.782990 0.793929 0.467698 O\n0.433362 0.936383 0.257225 O\n0.110587 0.496544 0.241802 O\n0.566638 0.063617 0.742775 O\n0.889413 0.503456 0.758198 O\n",
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"formula_full": "Ba2 Ca2 Dy2 Bi2 O12",
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"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:23.901000Z",
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},
{
"id": "mp-1234470",
"created_at": "2022-09-04T14:41:24.322107Z",
"structure_string": "Rb2 Ba8 Ca1 Sb6 O2\n1.0\n8.323813 0.467587 -4.861120\n-1.445958 8.212677 -4.853865\n-0.545402 -0.683020 11.824549\nRb Ba Ca Sb O\n2 8 1 6 2\ndirect\n0.018651 0.992009 0.009427 Rb\n0.492185 0.518459 0.009985 Rb\n0.488684 0.677902 0.721562 Ba\n0.177707 0.988252 0.721680 Ba\n0.841101 0.017140 0.256586 Ba\n0.981156 0.481735 0.702091 Ba\n0.516403 0.339354 0.256723 Ba\n0.690776 0.190945 0.761017 Ba\n0.992240 0.492064 0.307042 Ba\n0.290326 0.790269 0.358002 Ba\n0.551018 0.048460 0.364156 Ca\n0.880427 0.611646 0.997697 Sb\n0.644323 0.144753 0.993947 Sb\n0.111872 0.380603 0.997627 Sb\n0.365801 0.865025 0.994896 Sb\n0.276499 0.233634 0.486945 Sb\n0.733922 0.774905 0.488702 Sb\n0.737764 0.236132 0.440075 O\n0.237715 0.738142 0.519338 O\n",
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"elements": [
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"volume": 763.3973003546915,
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"formula_full": "Rb2 Ba8 Ca1 Sb6 O2",
"formula_reduced": "Rb2Ba8Ca(Sb3O)2",
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"spacegroup": 8
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{
"id": "mp-1111824",
"created_at": "2022-09-04T14:41:23.848675Z",
"structure_string": "Cs2 Na1 Lu1 Cl6\n1.0\n0.000000 5.409423 5.409423\n5.409423 0.000000 5.409423\n5.409423 5.409423 0.000000\nCs Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.760587 0.239413 0.239413 Cl\n0.239413 0.239413 0.760587 Cl\n0.239413 0.760587 0.760587 Cl\n0.239413 0.760587 0.239413 Cl\n0.760587 0.239413 0.760587 Cl\n0.760587 0.760587 0.239413 Cl\n",
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"formula_full": "Cs2 Na1 Lu1 Cl6",
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{
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"created_at": "2022-09-04T14:41:22.448561Z",
"structure_string": "La1 Sm3 Cr4 O12\n1.0\n7.791540 0.000000 0.000000\n0.000000 5.459945 0.000000\n0.000000 0.006062 5.610528\nLa Sm Cr O\n1 3 4 12\ndirect\n0.500000 0.489920 0.544215 La\n0.500000 0.014673 0.054218 Sm\n0.000000 0.514914 0.442957 Sm\n0.000000 0.986556 0.946302 Sm\n0.247483 0.000685 0.500597 Cr\n0.751849 0.499160 0.998328 Cr\n0.752517 0.000685 0.500597 Cr\n0.248151 0.499160 0.998328 Cr\n0.297474 0.198964 0.799061 O\n0.704527 0.292278 0.290538 O\n0.802816 0.793789 0.206965 O\n0.196084 0.704078 0.705181 O\n0.197184 0.793789 0.206965 O\n0.803916 0.704078 0.705181 O\n0.702526 0.198964 0.799061 O\n0.295473 0.292278 0.290538 O\n0.500000 0.596825 0.980488 O\n0.500000 0.917663 0.470646 O\n0.000000 0.402764 0.028641 O\n0.000000 0.098777 0.531193 O\n",
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"formula_full": "La1 Sm3 Cr4 O12",
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{
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"structure_string": "La8 Hf4 Mg1 O20\n1.0\n11.361604 -0.006352 0.000000\n-0.007086 12.044733 0.000000\n0.000000 0.000000 3.949126\nLa Hf Mg O\n8 4 1 20\ndirect\n0.106964 0.702559 0.250000 La\n0.141298 0.066609 0.250000 La\n0.360976 0.556050 0.750000 La\n0.394294 0.220020 0.750000 La\n0.583976 0.774200 0.250000 La\n0.631873 0.440548 0.250000 La\n0.877772 0.979243 0.750000 La\n0.887592 0.281783 0.750000 La\n0.176921 0.376916 0.250000 Hf\n0.313727 0.876170 0.750000 Hf\n0.680912 0.120006 0.250000 Hf\n0.834895 0.613946 0.750000 Hf\n0.838920 0.798598 0.250000 Mg\n0.029112 0.112934 0.750000 O\n0.010426 0.338881 0.250000 O\n0.232259 0.726831 0.750000 O\n0.232564 0.538312 0.250000 O\n0.235662 0.381286 0.750000 O\n0.259531 0.881412 0.250000 O\n0.280523 0.041641 0.750000 O\n0.265858 0.230857 0.250000 O\n0.481036 0.829570 0.750000 O\n0.487099 0.607885 0.250000 O\n0.502976 0.400942 0.750000 O\n0.512854 0.159272 0.250000 O\n0.777657 0.779382 0.750000 O\n0.725294 0.948651 0.250000 O\n0.730230 0.122401 0.750000 O\n0.747250 0.627266 0.250000 O\n0.770970 0.458187 0.750000 O\n0.750118 0.277105 0.250000 O\n0.006089 0.612764 0.750000 O\n0.983565 0.895549 0.250000 O\n",
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{
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"structure_string": "Fe2 Bi2 O6\n1.0\n5.662175 -0.000007 0.000000\n-2.831093 4.904010 -0.000039\n0.000004 -3.269376 4.813235\nFe Bi O\n2 2 6\ndirect\n0.975380 0.950760 0.926132 Fe\n0.475381 0.950763 0.426137 Fe\n0.264616 0.529230 0.793797 Bi\n0.764613 0.529227 0.293792 Bi\n0.216244 0.907320 0.123599 O\n0.716244 0.907319 0.623597 O\n0.691077 0.907320 0.123598 O\n0.191075 0.907320 0.623598 O\n0.216255 0.432511 0.123585 O\n0.716255 0.432511 0.623584 O\n",
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"formula_full": "Fe2 Bi2 O6",
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{
"id": "mp-1030747",
"created_at": "2022-09-04T14:41:27.757867Z",
"structure_string": "Rb1 Na1 Mg6 O7\n1.0\n8.167788 -0.000000 0.000000\n-0.000000 4.676038 0.000000\n0.000000 0.000000 4.676038\nRb Na Mg O\n1 1 6 7\ndirect\n0.430252 0.000000 -0.000000 Rb\n0.996145 -0.000000 -0.000000 Na\n0.004497 0.500000 0.500000 Mg\n0.513056 0.500000 0.500000 Mg\n0.254633 0.000000 0.500000 Mg\n0.750373 0.000000 0.500000 Mg\n0.254633 0.500000 0.000000 Mg\n0.750373 0.500000 -0.000000 Mg\n0.739878 -0.000000 -0.000000 O\n0.259204 0.500000 0.500000 O\n0.758710 0.500000 0.500000 O\n0.020560 0.000000 0.500000 O\n0.498562 -0.000000 0.500000 O\n0.020560 0.500000 -0.000000 O\n0.498562 0.500000 -0.000000 O\n",
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{
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{
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}