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{
"id": "mp-736225",
"created_at": "2022-09-04T14:41:10.929111Z",
"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n9.844026 17.389125 0.023732\n-0.009823 17.399954 3.918063\n9.860987 -0.004209 3.912294\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.255627 0.735875 0.541729 Sr\n0.466479 0.541733 0.734147 Sr\n0.707362 0.785339 0.995375 Sr\n0.512956 0.995193 0.785083 Sr\n0.674848 0.276717 0.959519 Re\n0.087591 0.958436 0.277602 Re\n0.288112 0.164143 0.575830 Re\n0.972054 0.574367 0.165749 Re\n0.067150 0.747590 0.455181 Re\n0.732512 0.453596 0.744597 Re\n0.796351 0.518943 0.183059 Re\n0.502827 0.183940 0.518151 Re\n0.921125 0.014345 0.096544 H\n0.966854 0.099925 0.014908 H\n0.153421 0.282411 0.332199 H\n0.233827 0.331196 0.284810 H\n0.703348 0.180745 0.318358 H\n0.797824 0.319504 0.183335 H\n0.930207 0.453132 0.545402 H\n0.069672 0.546897 0.456069 H\n0.033608 0.726740 0.120671 H\n0.121956 0.117845 0.719635 H\n0.128246 0.133670 0.212749 H\n0.523061 0.216745 0.133432 H\n0.135932 0.716508 0.086662 H\n0.059766 0.087227 0.715187 H\n0.164462 0.190861 0.113449 H\n0.533932 0.113123 0.188248 H\n0.958471 0.778313 0.971067 H\n0.296832 0.967597 0.770948 H\n0.279708 0.957237 0.291564 H\n0.476428 0.288839 0.954550 H\n0.024167 0.784809 0.800510 H\n0.389787 0.801982 0.783085 H\n0.455072 0.854262 0.218652 H\n0.473190 0.220293 0.853396 H\n0.470759 0.659066 0.215721 H\n0.651288 0.217970 0.658085 H\n0.032596 0.599714 0.780775 H\n0.593278 0.776685 0.594774 H\n0.497363 0.660717 0.331251 H\n0.503481 0.337944 0.665315 H\n0.914270 0.745026 0.757786 H\n0.581534 0.758505 0.745602 H\n0.725067 0.275374 0.273822 C\n0.973745 0.526142 0.527510 C\n0.102101 0.739492 0.919860 C\n0.235806 0.922713 0.739936 C\n0.329066 0.012871 0.148582 C\n0.508968 0.150684 0.013039 C\n0.789262 0.145690 0.225310 N\n0.837713 0.228677 0.146018 N\n0.022875 0.411720 0.463138 N\n0.102985 0.462714 0.413505 N\n0.084714 0.732047 0.056724 N\n0.125786 0.057398 0.729906 N\n0.196377 0.121358 0.159635 N\n0.515433 0.167876 0.126467 N\n0.029284 0.761242 0.889828 N\n0.318058 0.891659 0.760470 N\n0.354776 0.937084 0.226879 N\n0.486601 0.224035 0.933053 N\n0.517450 0.448291 0.191404 O\n0.841613 0.189648 0.443919 O\n0.056417 0.409915 0.731985 O\n0.802116 0.731063 0.411318 O\n0.606509 0.377913 0.859525 O\n0.146024 0.867512 0.387132 O\n0.384262 0.101082 0.647692 O\n0.865752 0.648863 0.103237 O\n0.904488 0.097153 0.822603 O\n0.180946 0.814927 0.096579 O\n0.426816 0.075490 0.345336 O\n0.150990 0.344390 0.077001 O\n0.681518 0.172817 0.957499 O\n0.186779 0.956810 0.175827 O\n0.288256 0.066428 0.572918 O\n0.076267 0.567375 0.065428 O\n0.128332 0.728958 0.553687 O\n0.592561 0.550107 0.725067 O\n0.697800 0.659428 0.121293 O\n0.525872 0.118985 0.655911 O\n0.890647 0.963139 0.506495 O\n0.642724 0.503528 0.959133 O\n0.748831 0.607662 0.355270 O\n0.286850 0.358621 0.611760 O\n0.262162 0.568529 0.211457 O\n0.961827 0.209855 0.564743 O\n0.039958 0.291194 0.986442 O\n0.681174 0.990414 0.289330 O\n0.988893 0.726156 0.546089 O\n0.738821 0.546802 0.726489 O\n0.704869 0.510666 0.264725 O\n0.519370 0.267025 0.510553 O\n0.560498 0.439457 0.437820 O\n0.809427 0.690110 0.691607 O\n0.179537 0.731584 0.827428 O\n0.255675 0.832865 0.736165 O\n0.423249 0.988099 0.069922 O\n0.518057 0.072205 0.988336 O\n0.403453 0.725192 0.345773 O\n0.521540 0.349536 0.727035 O\n0.901165 0.728511 0.850207 O\n0.522383 0.848216 0.725516 O\n",
"nsites": 104,
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"elements": [
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],
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"volume_molar": 7.751907839228496,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
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"spacegroup": 1
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{
"id": "mp-42036",
"created_at": "2022-09-04T14:41:10.642792Z",
"structure_string": "Nd6 Al7 Si5 N3 O25\n1.0\n8.018540 0.000000 0.000000\n3.929576 6.994592 0.000000\n0.101816 0.114971 9.927671\nNd Al Si N O\n6 7 5 3 25\ndirect\n0.594371 0.405597 0.999852 Nd\n0.588871 0.411583 0.501816 Nd\n0.415503 0.985569 0.990499 Nd\n0.415163 0.998892 0.499211 Nd\n0.000905 0.587795 0.992206 Nd\n0.009406 0.589450 0.505913 Nd\n0.247268 0.753263 0.249373 Al\n0.998420 0.006793 0.003998 Al\n0.992297 0.001440 0.500051 Al\n0.764145 0.000822 0.746722 Al\n0.767263 0.034423 0.230325 Al\n0.997145 0.235925 0.753315 Al\n0.988672 0.246495 0.256894 Al\n0.331514 0.335817 0.730767 Si\n0.329936 0.329399 0.228942 Si\n0.672401 0.673034 0.269582 Si\n0.662663 0.669004 0.768222 Si\n0.261317 0.739650 0.749119 Si\n0.304975 0.538568 0.658166 N\n0.459153 0.702168 0.840789 N\n0.848023 0.202933 0.136426 N\n0.092152 0.785900 0.865961 O\n0.094735 0.779970 0.383664 O\n0.316304 0.527099 0.164801 O\n0.784369 0.133718 0.877386 O\n0.769847 0.131411 0.392228 O\n0.331841 0.328899 0.896253 O\n0.336473 0.325566 0.393186 O\n0.528466 0.151294 0.667244 O\n0.519777 0.154443 0.157527 O\n0.161960 0.298478 0.663796 O\n0.143669 0.322916 0.167064 O\n0.898010 0.871855 0.608320 O\n0.915913 0.852400 0.109493 O\n0.707829 0.832713 0.836510 O\n0.684641 0.855413 0.330126 O\n0.123531 0.107508 0.895759 O\n0.130067 0.094428 0.391383 O\n0.213888 0.909942 0.631284 O\n0.228324 0.903195 0.115259 O\n0.668502 0.670813 0.602666 O\n0.677360 0.658423 0.105603 O\n0.472275 0.690467 0.336410 O\n0.843835 0.469418 0.831940 O\n0.842210 0.476903 0.344227 O\n0.864611 0.218209 0.619726 O\n",
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"formula_full": "Nd6 Al7 Si5 N3 O25",
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{
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"structure_string": "Li1 Dy1 S2\n1.0\n6.278496 -1.956149 0.000000\n6.278496 1.956149 0.000000\n5.669032 0.000000 3.332883\nLi Dy S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.249871 0.249871 0.249871 S\n0.750129 0.750129 0.750129 S\n",
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{
"id": "mp-1340229",
"created_at": "2022-09-04T14:41:19.401888Z",
"structure_string": "Ca4 Cr4 P8 O28\n1.0\n6.496645 -0.059880 0.463377\n1.310094 12.049169 -1.771778\n0.166189 -0.202129 7.120007\nCa Cr P O\n4 4 8 28\ndirect\n0.847362 0.138446 0.285013 Ca\n0.847500 0.638413 0.784978 Ca\n0.152704 0.361554 0.215049 Ca\n0.152459 0.861619 0.715052 Ca\n0.665287 0.550801 0.312454 Cr\n0.334787 0.949186 0.187715 Cr\n0.664726 0.050690 0.812549 Cr\n0.334651 0.449091 0.687780 Cr\n0.159585 0.116413 0.857005 P\n0.159938 0.616405 0.357019 P\n0.840463 0.383600 0.642991 P\n0.840274 0.883614 0.142957 P\n0.635735 0.318032 0.994213 P\n0.635679 0.818016 0.494209 P\n0.364275 0.181957 0.505813 P\n0.364252 0.681976 0.005610 P\n0.777482 0.302443 0.787721 O\n0.777483 0.802458 0.287735 O\n0.222454 0.197587 0.712255 O\n0.222631 0.697610 0.212230 O\n0.987496 0.048000 0.779690 O\n0.988015 0.547964 0.279694 O\n0.012456 0.452009 0.720420 O\n0.012246 0.952051 0.220308 O\n0.582214 0.133877 0.530228 O\n0.582245 0.633955 0.030108 O\n0.417745 0.366157 0.969771 O\n0.417594 0.866102 0.469798 O\n0.356086 0.303190 0.469168 O\n0.356071 0.803254 0.969172 O\n0.643853 0.196773 0.030823 O\n0.644093 0.696770 0.530751 O\n0.911595 0.308121 0.451975 O\n0.911500 0.808121 0.951970 O\n0.088414 0.191899 0.047957 O\n0.088573 0.691902 0.548001 O\n0.652467 0.469373 0.640633 O\n0.652258 0.969372 0.140555 O\n0.347518 0.030634 0.859403 O\n0.347958 0.530668 0.359393 O\n0.255153 0.106859 0.361250 O\n0.255237 0.606768 0.861205 O\n0.744844 0.393150 0.138674 O\n0.744642 0.893119 0.638703 O\n",
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{
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"structure_string": "Mg14 Zn1 Si1 O16\n1.0\n8.608474 0.000000 0.000000\n0.000000 8.573922 -0.000000\n0.000000 0.000000 4.298715\nMg Zn Si O\n14 1 1 16\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.246761 0.500000 Mg\n0.000000 0.753239 0.500000 Mg\n0.500000 0.249656 0.500000 Mg\n0.500000 0.750344 0.500000 Mg\n0.249913 -0.000000 0.500000 Mg\n0.252986 0.500000 0.500000 Mg\n0.750087 -0.000000 0.500000 Mg\n0.747014 0.500000 0.500000 Mg\n0.251582 0.248347 0.000000 Mg\n0.251582 0.751653 0.000000 Mg\n0.748418 0.248347 0.000000 Mg\n0.748418 0.751653 -0.000000 Mg\n0.000000 -0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Si\n0.256430 -0.000000 0.000000 O\n0.261241 0.500000 0.000000 O\n0.743570 -0.000000 -0.000000 O\n0.738759 0.500000 0.000000 O\n0.248359 0.250446 0.500000 O\n0.248359 0.749554 0.500000 O\n0.751641 0.250446 0.500000 O\n0.751641 0.749554 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.243101 0.000000 O\n0.000000 0.756899 0.000000 O\n0.500000 0.249062 0.000000 O\n0.500000 0.750938 0.000000 O\n",
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{
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"structure_string": "Na6 Ca2 P2 C2 O14\n1.0\n7.088566 0.000000 0.000000\n0.000000 5.279393 0.000000\n0.000000 0.032394 9.190662\nNa Ca P C O\n6 2 2 2 14\ndirect\n0.250000 0.759869 0.916445 Na\n0.006692 0.248193 0.741356 Na\n0.493308 0.248193 0.741356 Na\n0.506692 0.751807 0.258644 Na\n0.993308 0.751807 0.258644 Na\n0.750000 0.240131 0.083555 Na\n0.750000 0.772178 0.638770 Ca\n0.250000 0.227822 0.361230 Ca\n0.250000 0.699926 0.593222 P\n0.750000 0.300074 0.406778 P\n0.750000 0.735303 0.943424 C\n0.250000 0.264697 0.056576 C\n0.250000 0.285636 0.916328 O\n0.750000 0.958748 0.881647 O\n0.750000 0.532116 0.862225 O\n0.073268 0.789394 0.679887 O\n0.426732 0.789394 0.679887 O\n0.250000 0.405000 0.586465 O\n0.750000 0.198149 0.566492 O\n0.250000 0.801851 0.433508 O\n0.750000 0.595000 0.413535 O\n0.573268 0.210606 0.320113 O\n0.926732 0.210606 0.320113 O\n0.250000 0.467884 0.137775 O\n0.250000 0.041252 0.118353 O\n0.750000 0.714364 0.083672 O\n",
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{
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"structure_string": "Zn4 Ga4 Fe4 O16\n1.0\n4.244315 -4.244314 0.000001\n-4.250109 -4.250108 0.000001\n0.000000 0.000002 -8.510240\nZn Ga Fe O\n4 4 4 16\ndirect\n0.000000 0.249999 0.124175 Zn\n0.500000 0.750000 0.624175 Zn\n0.500000 0.250000 0.375825 Zn\n0.000000 0.750000 0.875825 Zn\n0.750000 0.750001 0.250000 Ga\n0.250000 0.249999 0.750000 Ga\n0.250000 0.750001 0.250000 Ga\n0.750000 0.249999 0.750000 Ga\n0.000002 0.500000 0.500001 Fe\n0.500000 0.500001 0.000000 Fe\n0.500000 0.000001 0.000000 Fe\n0.999998 0.000001 0.499999 Fe\n0.229678 0.750002 0.487537 O\n0.729678 0.249998 0.987537 O\n0.770322 0.750002 0.487537 O\n0.270322 0.249998 0.987537 O\n0.270322 0.750002 0.012463 O\n0.770322 0.249998 0.512463 O\n0.729678 0.750002 0.012463 O\n0.229678 0.249998 0.512463 O\n0.000000 0.975542 0.259769 O\n0.500000 0.475542 0.759769 O\n0.000000 0.524458 0.259769 O\n0.500000 0.024457 0.759769 O\n0.500000 0.524458 0.240232 O\n0.000000 0.024458 0.740230 O\n0.500000 0.975542 0.240231 O\n0.000000 0.475542 0.740231 O\n",
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