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{
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"structure_string": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20\n1.0\n3.770482 0.000000 0.000000\n0.000000 11.629246 0.000000\n0.000000 0.000000 12.131666\nSr Ca Y Ti Cu Hg O\n6 1 2 1 6 2 20\ndirect\n0.500000 0.000000 0.774672 Sr\n0.500000 0.337556 0.795305 Sr\n0.500000 0.662444 0.795305 Sr\n0.500000 0.000000 0.225328 Sr\n0.500000 0.337556 0.204695 Sr\n0.500000 0.662444 0.204695 Sr\n0.500000 0.000000 0.500000 Ca\n0.500000 0.332072 0.500000 Y\n0.500000 0.667928 0.500000 Y\n0.000000 0.500000 0.000000 Ti\n0.000000 0.833477 0.633526 Cu\n0.000000 0.166523 0.633526 Cu\n0.000000 0.500000 0.635660 Cu\n0.000000 0.833477 0.366474 Cu\n0.000000 0.166523 0.366474 Cu\n0.000000 0.500000 0.364340 Cu\n0.000000 0.830976 0.000000 Hg\n0.000000 0.169024 0.000000 Hg\n0.000000 0.000000 0.631204 O\n0.000000 0.333738 0.622940 O\n0.000000 0.666262 0.622940 O\n0.500000 0.827874 0.624154 O\n0.500000 0.172126 0.624154 O\n0.500000 0.500000 0.620923 O\n0.000000 0.000000 0.368796 O\n0.000000 0.333738 0.377060 O\n0.000000 0.666262 0.377060 O\n0.500000 0.827874 0.375846 O\n0.500000 0.172126 0.375846 O\n0.500000 0.500000 0.379077 O\n0.000000 0.835465 0.832803 O\n0.000000 0.164535 0.832803 O\n0.000000 0.500000 0.844771 O\n0.000000 0.835465 0.167197 O\n0.000000 0.164535 0.167197 O\n0.000000 0.500000 0.155229 O\n0.500000 0.386503 0.000000 O\n0.500000 0.613497 0.000000 O\n",
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{
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"structure_string": "Na2 Ca4 Al8 H16 C8 Cl2 O40\n1.0\n11.328335 0.000000 0.000000\n0.000000 11.328335 0.000000\n0.000000 0.000000 6.618889\nNa Ca Al H C Cl O\n2 4 8 16 8 2 40\ndirect\n0.500000 0.000000 0.067417 Na\n0.000000 0.500000 0.932583 Na\n0.250000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.750000 0.750000 0.000000 Ca\n0.750000 0.250000 0.000000 Ca\n0.654929 0.345071 0.500000 Al\n0.654929 0.654929 0.500000 Al\n0.345071 0.345071 0.500000 Al\n0.345071 0.654929 0.500000 Al\n0.845071 0.154929 0.500000 Al\n0.845071 0.845071 0.500000 Al\n0.154929 0.154929 0.500000 Al\n0.154929 0.845071 0.500000 Al\n0.500000 0.689553 0.261991 H\n0.500000 0.310447 0.261991 H\n0.189553 0.000000 0.261991 H\n0.810447 0.000000 0.261991 H\n0.000000 0.810447 0.738009 H\n0.000000 0.189553 0.738009 H\n0.310447 0.500000 0.738009 H\n0.689553 0.500000 0.738009 H\n0.628624 0.128624 0.421207 H\n0.628624 0.871376 0.421207 H\n0.371376 0.128624 0.421207 H\n0.371376 0.871376 0.421207 H\n0.871376 0.371376 0.578793 H\n0.871376 0.628624 0.578793 H\n0.128624 0.371376 0.578793 H\n0.128624 0.628624 0.578793 H\n0.500000 0.264381 0.843960 C\n0.500000 0.735619 0.843960 C\n0.764381 0.000000 0.843960 C\n0.235619 0.000000 0.843960 C\n0.000000 0.235619 0.156040 C\n0.000000 0.764381 0.156040 C\n0.735619 0.500000 0.156040 C\n0.264381 0.500000 0.156040 C\n0.500000 0.000000 0.522299 Cl\n0.000000 0.500000 0.477701 Cl\n0.500000 0.657769 0.400030 O\n0.500000 0.342231 0.400030 O\n0.157769 0.000000 0.400030 O\n0.842231 0.000000 0.400030 O\n0.000000 0.842231 0.599970 O\n0.000000 0.157769 0.599970 O\n0.342231 0.500000 0.599970 O\n0.657769 0.500000 0.599970 O\n0.688895 0.188895 0.391947 O\n0.688895 0.811105 0.391947 O\n0.311105 0.188895 0.391947 O\n0.311105 0.811105 0.391947 O\n0.811105 0.311105 0.608053 O\n0.811105 0.688895 0.608053 O\n0.188895 0.311105 0.608053 O\n0.188895 0.688895 0.608053 O\n0.710850 0.399815 0.240813 O\n0.710850 0.600185 0.240813 O\n0.289150 0.399815 0.240813 O\n0.289150 0.600185 0.240813 O\n0.899815 0.210850 0.240813 O\n0.899815 0.789150 0.240813 O\n0.100185 0.210850 0.240813 O\n0.100185 0.789150 0.240813 O\n0.789150 0.100185 0.759187 O\n0.789150 0.899815 0.759187 O\n0.210850 0.100185 0.759187 O\n0.210850 0.899815 0.759187 O\n0.600185 0.289150 0.759187 O\n0.600185 0.710850 0.759187 O\n0.399815 0.289150 0.759187 O\n0.399815 0.710850 0.759187 O\n0.500000 0.215981 0.019446 O\n0.500000 0.784019 0.019446 O\n0.715981 0.000000 0.019446 O\n0.284019 0.000000 0.019446 O\n0.000000 0.284019 0.980554 O\n0.000000 0.715981 0.980554 O\n0.784019 0.500000 0.980554 O\n0.215981 0.500000 0.980554 O\n",
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"formula_full": "Na2 Ca4 Al8 H16 C8 Cl2 O40",
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},
{
"id": "mp-605018",
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"structure_string": "Na4 Ag4 H64 C16 S16 N8 O40\n1.0\n11.252262 0.000000 0.000000\n0.000000 11.323609 0.000000\n0.000000 0.000000 14.221472\nNa Ag H C S N O\n4 4 64 16 16 8 40\ndirect\n0.276149 0.750000 0.000000 Na\n0.723851 0.250000 0.000000 Na\n0.776149 0.250000 0.500000 Na\n0.223851 0.750000 0.500000 Na\n0.750000 0.235396 0.750000 Ag\n0.750000 0.264604 0.250000 Ag\n0.250000 0.735396 0.750000 Ag\n0.250000 0.764604 0.250000 Ag\n0.792999 0.445634 0.636937 H\n0.949442 0.876954 0.701817 H\n0.342253 0.908489 0.623910 H\n0.792999 0.054366 0.363063 H\n0.925914 0.740621 0.112454 H\n0.425914 0.259379 0.612454 H\n0.663017 0.647123 0.669332 H\n0.707001 0.445634 0.863063 H\n0.663017 0.852877 0.330668 H\n0.036052 0.396037 0.576108 H\n0.292999 0.554366 0.136937 H\n0.371085 0.134538 0.545593 H\n0.550558 0.876954 0.798183 H\n0.207001 0.945634 0.636937 H\n0.207001 0.554366 0.363063 H\n0.827429 0.937116 0.634211 H\n0.842253 0.091511 0.123910 H\n0.836983 0.647123 0.830668 H\n0.672571 0.562884 0.134211 H\n0.157747 0.908489 0.876090 H\n0.925914 0.759379 0.887546 H\n0.657747 0.091511 0.376090 H\n0.707001 0.054366 0.136937 H\n0.425914 0.240621 0.387546 H\n0.463948 0.396037 0.923892 H\n0.163017 0.147123 0.830668 H\n0.463948 0.103963 0.076108 H\n0.128915 0.134538 0.954407 H\n0.371085 0.365462 0.454407 H\n0.157747 0.591511 0.123910 H\n0.842253 0.408489 0.876090 H\n0.172571 0.062884 0.365789 H\n0.163017 0.352877 0.169332 H\n0.836983 0.852877 0.169332 H\n0.963948 0.603963 0.423892 H\n0.536052 0.603963 0.076108 H\n0.336983 0.352877 0.330668 H\n0.342253 0.591511 0.376090 H\n0.449442 0.376954 0.798183 H\n0.292999 0.945634 0.863063 H\n0.550558 0.623046 0.201817 H\n0.050558 0.376954 0.701817 H\n0.963948 0.896037 0.576108 H\n0.574086 0.759379 0.612454 H\n0.036052 0.103963 0.423892 H\n0.871085 0.634538 0.954407 H\n0.327429 0.062884 0.134211 H\n0.050558 0.123046 0.298183 H\n0.536052 0.896037 0.923892 H\n0.074086 0.240621 0.112454 H\n0.449442 0.123046 0.201817 H\n0.827429 0.562884 0.365789 H\n0.574086 0.740621 0.387546 H\n0.128915 0.365462 0.045593 H\n0.336983 0.147123 0.669332 H\n0.327429 0.437116 0.865789 H\n0.628915 0.634538 0.545593 H\n0.949442 0.623046 0.298183 H\n0.074086 0.259379 0.887546 H\n0.672571 0.937116 0.865789 H\n0.657747 0.408489 0.623910 H\n0.871085 0.865462 0.045593 H\n0.628915 0.865462 0.454407 H\n0.172571 0.437116 0.634211 H\n0.097218 0.165286 0.885628 C\n0.924315 0.930857 0.641000 C\n0.575685 0.930857 0.859000 C\n0.424315 0.430857 0.859000 C\n0.902782 0.665286 0.885628 C\n0.902782 0.834714 0.114372 C\n0.597218 0.665286 0.614372 C\n0.597218 0.834714 0.385628 C\n0.402782 0.165286 0.614372 C\n0.575685 0.569143 0.141000 C\n0.924315 0.569143 0.359000 C\n0.075685 0.430857 0.641000 C\n0.424315 0.069143 0.141000 C\n0.097218 0.334714 0.114372 C\n0.075685 0.069143 0.359000 C\n0.402782 0.334714 0.385628 C\n0.466020 0.583904 0.641432 S\n0.980832 0.423627 0.341014 S\n0.533980 0.416096 0.358568 S\n0.966020 0.083904 0.858568 S\n0.533980 0.083904 0.641432 S\n0.033980 0.583904 0.858568 S\n0.966020 0.416096 0.141432 S\n0.519168 0.423627 0.158986 S\n0.519168 0.076373 0.841014 S\n0.480832 0.923627 0.158986 S\n0.466020 0.916096 0.358568 S\n0.480832 0.576373 0.841014 S\n0.019168 0.576373 0.658986 S\n0.980832 0.076373 0.658986 S\n0.019168 0.923627 0.341014 S\n0.033980 0.916096 0.141432 S\n0.077420 0.626931 0.755108 N\n0.922580 0.373069 0.244892 N\n0.577420 0.126931 0.744892 N\n0.422580 0.873069 0.255108 N\n0.577420 0.373069 0.255108 N\n0.422580 0.626931 0.744892 N\n0.922580 0.126931 0.755108 N\n0.077420 0.873069 0.244892 N\n0.260103 0.878280 0.623445 O\n0.063955 0.849545 0.417128 O\n0.239897 0.621720 0.123445 O\n0.436045 0.849545 0.082872 O\n0.260103 0.621720 0.376555 O\n0.889480 0.568036 0.666066 O\n0.760103 0.378280 0.876555 O\n0.626663 0.120343 0.576280 O\n0.873337 0.379657 0.076280 O\n0.502559 0.541984 0.360588 O\n0.110520 0.431964 0.333934 O\n0.497441 0.041984 0.360588 O\n0.373337 0.879657 0.423720 O\n0.563955 0.150455 0.917128 O\n0.110520 0.068036 0.666066 O\n0.610520 0.931964 0.166066 O\n0.936045 0.150455 0.582872 O\n0.889480 0.931964 0.333934 O\n0.126663 0.879657 0.076280 O\n0.873337 0.120343 0.923720 O\n0.739897 0.121720 0.376555 O\n0.502559 0.958016 0.639412 O\n0.436045 0.650455 0.917128 O\n0.002559 0.458016 0.860588 O\n0.997441 0.958016 0.860588 O\n0.760103 0.121720 0.123445 O\n0.389480 0.431964 0.166066 O\n0.239897 0.878280 0.876555 O\n0.497441 0.458016 0.639412 O\n0.373337 0.620343 0.576280 O\n0.063955 0.650455 0.582872 O\n0.389480 0.068036 0.833934 O\n0.936045 0.349545 0.417128 O\n0.997441 0.541984 0.139412 O\n0.739897 0.378280 0.623445 O\n0.626663 0.379657 0.423720 O\n0.610520 0.568036 0.833934 O\n0.563955 0.349545 0.082872 O\n0.002559 0.041984 0.139412 O\n0.126663 0.620343 0.923720 O\n",
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{
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"structure_string": "Mn2 P2 H30 C6 N2 Cl6 O6\n1.0\n-6.452063 0.000000 1.087508\n0.014649 0.000000 -8.745529\n0.000000 -11.090606 0.000000\nMn P H C N Cl O\n2 2 30 6 2 6 6\ndirect\n0.006832 0.866439 0.998582 Mn\n0.993168 0.133561 0.498582 Mn\n0.269614 0.246482 0.000728 P\n0.730386 0.753518 0.500728 P\n0.023103 0.471254 0.124322 H\n0.976897 0.528746 0.624322 H\n0.120503 0.457636 0.265285 H\n0.879497 0.542364 0.765285 H\n0.998199 0.299147 0.199972 H\n0.001801 0.700853 0.699972 H\n0.635911 0.880499 0.861741 H\n0.364089 0.119501 0.361741 H\n0.803551 0.001888 0.798569 H\n0.196449 0.998112 0.298569 H\n0.609423 0.855678 0.125419 H\n0.390577 0.144322 0.625419 H\n0.770328 0.987223 0.185014 H\n0.229673 0.012777 0.685014 H\n0.218959 0.298008 0.791745 H\n0.781041 0.701992 0.291745 H\n0.376278 0.458451 0.868585 H\n0.623722 0.541549 0.368585 H\n0.101139 0.422964 0.888658 H\n0.898861 0.577036 0.388658 H\n0.545735 0.117226 0.063739 H\n0.454265 0.882774 0.563739 H\n0.636151 0.296759 0.985198 H\n0.363849 0.703241 0.485198 H\n0.524594 0.126114 0.903581 H\n0.475406 0.873886 0.403581 H\n0.381868 0.323507 0.202700 H\n0.618132 0.676493 0.702700 H\n0.392596 0.489142 0.106346 H\n0.607404 0.510858 0.606346 H\n0.300212 0.377160 0.132057 C\n0.699788 0.622840 0.632057 C\n0.238190 0.368002 0.874337 C\n0.761810 0.631998 0.374337 C\n0.518841 0.190922 0.987609 C\n0.481159 0.809078 0.487609 C\n0.097782 0.403260 0.182217 N\n0.902218 0.596740 0.682217 N\n0.252009 0.811843 0.165457 Cl\n0.747991 0.188157 0.665457 Cl\n0.834467 0.577277 0.982706 Cl\n0.165533 0.422723 0.482706 Cl\n0.258823 0.838976 0.819650 Cl\n0.741177 0.161024 0.319650 Cl\n0.089529 0.116007 0.020718 O\n0.910471 0.883993 0.520718 O\n0.785714 0.905667 0.847170 O\n0.214286 0.094333 0.347170 O\n0.758750 0.896523 0.130407 O\n0.241250 0.103477 0.630407 O\n",
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{
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{
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{
"id": "mp-1200262",
"created_at": "2022-09-04T14:47:00.093790Z",
"structure_string": "Na8 Zn2 P6 H64 C6 N2 O44\n1.0\n11.244583 0.000000 0.000000\n-5.198958 10.129075 0.000000\n-1.555184 -5.382821 11.199592\nNa Zn P H C N O\n8 2 6 64 6 2 44\ndirect\n0.016688 0.416974 0.806544 Na\n0.983312 0.583026 0.193456 Na\n0.827098 0.453053 0.412154 Na\n0.172902 0.546947 0.587846 Na\n0.759736 0.470619 0.687869 Na\n0.240264 0.529381 0.312131 Na\n0.383011 0.814118 0.973709 Na\n0.616989 0.185882 0.026291 Na\n0.923257 0.894312 0.860622 Zn\n0.076743 0.105688 0.139378 Zn\n0.052072 0.789142 0.683230 P\n0.947928 0.210858 0.316770 P\n0.129298 0.240386 0.934410 P\n0.870702 0.759614 0.065590 P\n0.676959 0.848309 0.683659 P\n0.323041 0.151691 0.316341 P\n0.666099 0.923774 0.940875 H\n0.333901 0.076226 0.059125 H\n0.698306 0.999133 0.080756 H\n0.301694 0.000867 0.919244 H\n0.081065 0.708384 0.865684 H\n0.918935 0.291616 0.134316 H\n0.767469 0.248298 0.579826 H\n0.232531 0.751702 0.420174 H\n0.627524 0.634255 0.766776 H\n0.372476 0.365745 0.233224 H\n0.662960 0.568659 0.539299 H\n0.337040 0.431341 0.460701 H\n0.370788 0.518226 0.969286 H\n0.629212 0.481774 0.030714 H\n0.567746 0.186124 0.262175 H\n0.432254 0.813876 0.737825 H\n0.532222 0.157132 0.469759 H\n0.467778 0.842868 0.530241 H\n0.851344 0.503203 0.928435 H\n0.148656 0.496797 0.071565 H\n0.645607 0.576198 0.860317 H\n0.354393 0.423802 0.139683 H\n0.697511 0.173947 0.240956 H\n0.302489 0.826053 0.759044 H\n0.565303 0.400663 0.476595 H\n0.434697 0.599337 0.523405 H\n0.902094 0.313850 0.538246 H\n0.097906 0.686150 0.461754 H\n0.516625 0.638851 0.974004 H\n0.483375 0.361149 0.025996 H\n0.081993 0.690335 0.981808 H\n0.918007 0.309665 0.018192 H\n0.240874 0.381995 0.684702 H\n0.759126 0.618005 0.315298 H\n0.520835 0.136368 0.586833 H\n0.479165 0.863632 0.413167 H\n0.744902 0.328914 0.849545 H\n0.255098 0.671086 0.150455 H\n0.647141 0.705829 0.436943 H\n0.352859 0.294171 0.563057 H\n0.309985 0.018617 0.688900 H\n0.690015 0.981383 0.311100 H\n0.471500 0.852394 0.220588 H\n0.528500 0.147606 0.779412 H\n0.286722 0.522861 0.793937 H\n0.713278 0.477139 0.206063 H\n0.387945 0.929731 0.219900 H\n0.612055 0.070269 0.780100 H\n0.558537 0.604465 0.301976 H\n0.441463 0.395535 0.698024 H\n0.355868 0.162054 0.663784 H\n0.644132 0.837946 0.336216 H\n0.184856 0.105670 0.782944 H\n0.815144 0.894330 0.217056 H\n0.028139 0.923082 0.571505 H\n0.971861 0.076918 0.428495 H\n0.863337 0.785652 0.567286 H\n0.136663 0.214348 0.432714 H\n0.107440 0.186858 0.724463 H\n0.892560 0.813142 0.275537 H\n0.860796 0.098914 0.754683 H\n0.139204 0.901086 0.245317 H\n0.830936 0.001704 0.600655 H\n0.169064 0.998296 0.399345 H\n0.971097 0.873721 0.625827 C\n0.028903 0.126279 0.374173 C\n0.098774 0.126467 0.779184 C\n0.901226 0.873533 0.220816 C\n0.842133 0.996377 0.687491 C\n0.157867 0.003623 0.312509 C\n0.963749 0.982773 0.724947 N\n0.036251 0.017227 0.275053 N\n0.209210 0.907874 0.753463 O\n0.790790 0.092126 0.246537 O\n0.029004 0.657498 0.577092 O\n0.970996 0.342502 0.422908 O\n0.970223 0.742816 0.769343 O\n0.029777 0.257184 0.230657 O\n0.068128 0.120850 0.982920 O\n0.931872 0.879150 0.017080 O\n0.289582 0.347928 0.992038 O\n0.710418 0.652072 0.007962 O\n0.046657 0.317361 0.938024 O\n0.953343 0.682639 0.061976 O\n0.626988 0.706703 0.572371 O\n0.373012 0.293297 0.427629 O\n0.570131 0.896517 0.682046 O\n0.429869 0.103483 0.317954 O\n0.718281 0.835269 0.801410 O\n0.281719 0.164731 0.198590 O\n0.819178 0.421224 0.849731 O\n0.180822 0.578776 0.150269 O\n0.667138 0.478620 0.511419 O\n0.332862 0.521380 0.488581 O\n0.630791 0.963208 0.002453 O\n0.369209 0.036792 0.997547 O\n0.124623 0.679153 0.917275 O\n0.875377 0.320847 0.082725 O\n0.652975 0.231850 0.238997 O\n0.347025 0.768150 0.761003 O\n0.386628 0.840254 0.170708 O\n0.613372 0.159746 0.829292 O\n0.610811 0.543410 0.771759 O\n0.389189 0.456590 0.228241 O\n0.653776 0.693332 0.355567 O\n0.346224 0.306668 0.644433 O\n0.204624 0.444928 0.722013 O\n0.795376 0.555072 0.277987 O\n0.415959 0.606009 0.953546 O\n0.584041 0.393991 0.046454 O\n0.588033 0.192795 0.553498 O\n0.411967 0.807205 0.446502 O\n0.870940 0.320203 0.609604 O\n0.129060 0.679797 0.390396 O\n0.381176 0.089563 0.666052 O\n0.618824 0.910437 0.333948 O\n",
"nsites": 132,
"nelements": 7,
"elements": [
"Na",
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P-Zn",
"density": 1.782300817045559,
"density_atomic": 0.10348051661996928,
"volume": 1275.6024449005035,
"volume_molar": 5.8195889977204365,
"formula_full": "Na8 Zn2 P6 H64 C6 N2 O44",
"formula_reduced": "Na4ZnP3H32C3NO22",
"formula_anonymous": "ABC3D3E4F22G32",
"energy": -735.97685348,
"energy_per_atom": -5.575582223333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -705.02685348,
"band_gap": 4.5891,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4347248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.852000Z",
"spacegroup": 2
}
]
}