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{
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{
"id": "mp-728315",
"created_at": "2022-09-04T14:39:31.114176Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n8.941072 0.000000 0.000000\n-3.678555 8.939317 0.000000\n-0.281745 -1.302017 7.386558\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.885401 0.775371 0.908183 Cu\n0.114599 0.224629 0.091817 Cu\n0.966205 0.750717 0.362816 H\n0.033795 0.249283 0.637184 H\n0.679704 0.717547 0.529920 H\n0.320296 0.282453 0.470080 H\n0.728718 0.938969 0.493495 H\n0.271282 0.061031 0.506505 H\n0.366678 0.799309 0.495087 H\n0.633322 0.200691 0.504913 H\n0.253092 0.434251 0.917799 H\n0.746908 0.565749 0.082201 H\n0.383948 0.857086 0.092948 H\n0.616052 0.142914 0.907052 H\n0.468540 0.626047 0.754786 H\n0.531460 0.373953 0.245214 H\n0.335391 0.773367 0.405077 H\n0.664609 0.226633 0.594923 H\n0.121060 0.699310 0.402804 H\n0.878940 0.300690 0.597196 H\n0.154653 0.742152 0.794355 C\n0.845347 0.257848 0.205645 C\n0.087920 0.652989 0.039136 S\n0.912080 0.347011 0.960864 S\n0.815686 0.893538 0.726083 N\n0.184314 0.106462 0.273917 N\n0.738957 0.846402 0.579745 N\n0.261043 0.153598 0.420255 N\n0.199269 0.665669 0.931588 N\n0.800731 0.334331 0.068412 N\n0.129605 0.817009 0.675140 N\n0.870395 0.182991 0.324860 N\n0.504947 0.024853 0.800232 Cl\n0.495053 0.975147 0.199768 Cl\n0.728929 0.738810 0.068504 Cl\n0.271071 0.261190 0.931496 Cl\n0.511544 0.486522 0.708699 Cl\n0.488456 0.513478 0.291301 Cl\n0.017990 0.671589 0.320805 O\n0.982010 0.328411 0.679195 O\n",
"nsites": 40,
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"elements": [
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"H",
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"S",
"N",
"Cl",
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],
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"density_atomic": 0.06775228530409894,
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"volume_molar": 8.888468828719594,
"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
"formula_anonymous": "ABCDE3F4G9",
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"spacegroup": 2
},
{
"id": "mp-605018",
"created_at": "2022-09-04T14:41:04.621816Z",
"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",
"nsites": 152,
"nelements": 7,
"elements": [
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"Ag",
"H",
"C",
"S",
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],
"chemical_system": "Ag-C-H-N-Na-O-S",
"density": 1.8741811303134779,
"density_atomic": 0.08388307386227083,
"volume": 1812.046137574448,
"volume_molar": 7.179208489531349,
"formula_full": "Na4 Ag4 H64 C16 S16 N8 O40",
"formula_reduced": "NaAgH16C4S4(NO5)2",
"formula_anonymous": "ABC2D4E4F10G16",
"energy": -837.28416714,
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"updated_at": "2021-11-28T01:34:58.542000Z",
"spacegroup": 52
},
{
"id": "mp-1197034",
"created_at": "2022-09-04T14:47:32.377549Z",
"structure_string": "Na2 Mn2 H12 C6 S6 N6 O6\n1.0\n5.124142 -8.875274 0.000000\n5.124142 8.875274 0.000000\n0.000000 0.000000 6.725374\nNa Mn H C S N O\n2 2 12 6 6 6 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.975786 Mn\n0.666667 0.333333 0.024214 Mn\n0.101779 0.284922 0.238330 H\n0.183143 0.898221 0.238330 H\n0.715078 0.816857 0.238330 H\n0.898221 0.715078 0.761670 H\n0.816857 0.101779 0.761670 H\n0.284922 0.183143 0.761670 H\n0.926102 0.188704 0.251400 H\n0.262602 0.073898 0.251400 H\n0.811296 0.737398 0.251400 H\n0.073898 0.811296 0.748600 H\n0.737398 0.926102 0.748600 H\n0.188704 0.262602 0.748600 H\n0.579842 0.977057 0.205878 C\n0.397215 0.420158 0.205878 C\n0.022943 0.602785 0.205878 C\n0.420158 0.022943 0.794122 C\n0.602785 0.579842 0.794122 C\n0.977057 0.397215 0.794122 C\n0.679320 0.142743 0.308218 S\n0.463423 0.320680 0.308218 S\n0.857257 0.536577 0.308218 S\n0.320680 0.857257 0.691782 S\n0.536577 0.679320 0.691782 S\n0.142743 0.463423 0.691782 S\n0.508608 0.856203 0.133278 N\n0.347596 0.491392 0.133278 N\n0.143797 0.652404 0.133278 N\n0.491392 0.143797 0.866722 N\n0.652404 0.508608 0.866722 N\n0.856203 0.347596 0.866722 N\n0.018303 0.181186 0.245166 O\n0.162882 0.981697 0.245166 O\n0.818814 0.837118 0.245166 O\n0.981697 0.818814 0.754834 O\n0.837118 0.018303 0.754834 O\n0.181186 0.162882 0.754834 O\n",
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"formula_full": "Na2 Mn2 H12 C6 S6 N6 O6",
"formula_reduced": "NaMnH6C3S3(NO)3",
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"energy": -252.60012702,
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"updated_at": "2021-11-28T01:38:10.272000Z",
"spacegroup": 147
},
{
"id": "mp-651106",
"created_at": "2022-09-04T14:47:43.107592Z",
"structure_string": "Fe4 Sb8 W4 C32 Se8 O32 F48\n1.0\n12.485123 0.000000 0.000000\n0.000000 12.238160 0.000000\n0.000000 0.711817 15.409656\nFe Sb W C Se O F\n4 8 4 32 8 32 48\ndirect\n0.461473 0.620837 0.688734 Fe\n0.961473 0.879163 0.311266 Fe\n0.038527 0.120837 0.688734 Fe\n0.538527 0.379163 0.311266 Fe\n0.527536 0.195965 0.608862 Sb\n0.768350 0.520238 0.053978 Sb\n0.972464 0.695965 0.608862 Sb\n0.231650 0.479762 0.946022 Sb\n0.472464 0.804035 0.391138 Sb\n0.268350 0.979762 0.946022 Sb\n0.027536 0.304035 0.391138 Sb\n0.731650 0.020238 0.053978 Sb\n0.080600 0.720120 0.214854 W\n0.580600 0.779880 0.785146 W\n0.919400 0.279880 0.785146 W\n0.419400 0.220120 0.214854 W\n0.354860 0.372681 0.237214 C\n0.158930 0.078542 0.631813 C\n0.170171 0.655562 0.322116 C\n0.944295 0.443836 0.820523 C\n0.030590 0.989762 0.751125 C\n0.765835 0.295752 0.844760 C\n0.544078 0.727354 0.915554 C\n0.530590 0.510238 0.248875 C\n0.341070 0.578542 0.631813 C\n0.044078 0.772646 0.084446 C\n0.265835 0.204248 0.155240 C\n0.645140 0.627319 0.762786 C\n0.555705 0.943836 0.820523 C\n0.444295 0.056164 0.179477 C\n0.055705 0.556164 0.179477 C\n0.947649 0.086392 0.600767 C\n0.841070 0.921458 0.368187 C\n0.658930 0.421458 0.368187 C\n0.829829 0.344438 0.677884 C\n0.234165 0.704248 0.155240 C\n0.145140 0.872681 0.237214 C\n0.734165 0.795752 0.844760 C\n0.969410 0.010238 0.248875 C\n0.329829 0.155562 0.322116 C\n0.670171 0.844438 0.677884 C\n0.447649 0.413608 0.399233 C\n0.455922 0.272646 0.084446 C\n0.552351 0.586392 0.600767 C\n0.854860 0.127319 0.762786 C\n0.052351 0.913608 0.399233 C\n0.955922 0.227354 0.915554 C\n0.469410 0.489762 0.751125 C\n0.371352 0.732626 0.788149 Se\n0.438106 0.812968 0.657846 Se\n0.938106 0.687032 0.342154 Se\n0.871352 0.767374 0.211851 Se\n0.628648 0.267374 0.211851 Se\n0.561894 0.187032 0.342154 Se\n0.061894 0.312968 0.657846 Se\n0.128648 0.232626 0.788149 Se\n0.316904 0.698975 0.124111 O\n0.475460 0.298981 0.014208 O\n0.521848 0.591314 0.209672 O\n0.951450 0.533197 0.838425 O\n0.478152 0.408686 0.790328 O\n0.701527 0.552059 0.757991 O\n0.021848 0.908686 0.790328 O\n0.975460 0.201019 0.985792 O\n0.279744 0.118439 0.378277 O\n0.613438 0.566956 0.548485 O\n0.734628 0.449949 0.402286 O\n0.720256 0.881561 0.621723 O\n0.886562 0.066956 0.548485 O\n0.183096 0.198975 0.124111 O\n0.548550 0.033197 0.838425 O\n0.220256 0.618439 0.378277 O\n0.234628 0.050051 0.597714 O\n0.765372 0.949949 0.402286 O\n0.816904 0.801025 0.875889 O\n0.451450 0.966803 0.161575 O\n0.113438 0.933044 0.451515 O\n0.779744 0.381561 0.621723 O\n0.798473 0.052059 0.757991 O\n0.298473 0.447941 0.242009 O\n0.265372 0.550051 0.597714 O\n0.048550 0.466803 0.161575 O\n0.386562 0.433044 0.451515 O\n0.978152 0.091314 0.209672 O\n0.524540 0.701019 0.985792 O\n0.201527 0.947941 0.242009 O\n0.683096 0.301025 0.875889 O\n0.024540 0.798981 0.014208 O\n0.444349 0.176871 0.504609 F\n0.832820 0.393586 0.006146 F\n0.472384 0.959824 0.366534 F\n0.294853 0.350881 0.901622 F\n0.205147 0.850881 0.901622 F\n0.346463 0.813902 0.462913 F\n0.135141 0.059087 0.928516 F\n0.308097 0.025712 0.829187 F\n0.555651 0.823129 0.495391 F\n0.167180 0.606414 0.993854 F\n0.027616 0.459824 0.366534 F\n0.618511 0.215581 0.707916 F\n0.705147 0.649119 0.098378 F\n0.794853 0.149119 0.098378 F\n0.027490 0.147424 0.413594 F\n0.191903 0.525712 0.829187 F\n0.055651 0.676871 0.504609 F\n0.723185 0.565521 0.938094 F\n0.901443 0.597844 0.038768 F\n0.846463 0.686098 0.537087 F\n0.400719 0.208623 0.677855 F\n0.691903 0.974288 0.170813 F\n0.472510 0.647424 0.413594 F\n0.599281 0.791377 0.322145 F\n0.808097 0.474288 0.170813 F\n0.776815 0.065521 0.938094 F\n0.098557 0.402156 0.961232 F\n0.653537 0.186098 0.537087 F\n0.864859 0.940913 0.071484 F\n0.118511 0.284419 0.292084 F\n0.223185 0.934479 0.061906 F\n0.332820 0.106414 0.993854 F\n0.099281 0.708623 0.677855 F\n0.944349 0.323129 0.495391 F\n0.381489 0.784419 0.292084 F\n0.667180 0.893586 0.006146 F\n0.635141 0.440913 0.071484 F\n0.598557 0.097844 0.038768 F\n0.276815 0.434479 0.061906 F\n0.153537 0.313902 0.462913 F\n0.401443 0.902156 0.961232 F\n0.527616 0.040176 0.633466 F\n0.972384 0.540176 0.633466 F\n0.881489 0.715581 0.707916 F\n0.900719 0.291377 0.322145 F\n0.364859 0.559087 0.928516 F\n0.527490 0.352576 0.586406 F\n0.972510 0.852576 0.586406 F\n",
"nsites": 136,
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"elements": [
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"C",
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],
"chemical_system": "C-F-Fe-O-Sb-Se-W",
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{
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{
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"created_at": "2022-09-04T14:39:27.014562Z",
"structure_string": "Zn2 Co2 H44 C10 N20 Cl8 O12\n1.0\n7.832440 0.000000 0.000000\n-2.266310 12.093328 0.000000\n-3.243722 -5.007650 12.585479\nZn Co H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.952659 0.717593 0.298528 Zn\n0.047341 0.282407 0.701472 Zn\n0.460355 0.767068 0.744662 Co\n0.539645 0.232932 0.255338 Co\n0.445079 0.631668 0.060331 H\n0.554921 0.368332 0.939669 H\n0.280709 0.547598 0.936740 H\n0.719291 0.452402 0.063260 H\n0.665751 0.840967 0.974099 H\n0.334249 0.159033 0.025901 H\n0.665425 0.793570 0.081680 H\n0.334575 0.206430 0.918320 H\n0.023780 0.692320 0.761974 H\n0.976220 0.307680 0.238026 H\n0.979358 0.552543 0.771665 H\n0.020642 0.447457 0.228335 H\n0.704129 0.463433 0.778857 H\n0.295871 0.536567 0.221143 H\n0.524190 0.529396 0.766746 H\n0.475810 0.470604 0.233254 H\n0.648278 0.004768 0.732981 H\n0.351722 0.995232 0.267019 H\n0.765658 0.151778 0.819887 H\n0.234342 0.848222 0.180113 H\n0.724565 0.090063 0.047490 H\n0.275435 0.909937 0.952510 H\n0.799588 0.200169 0.003084 H\n0.200412 0.799831 0.996916 H\n0.385806 0.854682 0.443168 H\n0.614194 0.145318 0.556832 H\n0.537481 0.784927 0.390538 H\n0.462519 0.215073 0.609462 H\n0.717425 0.724836 0.621298 H\n0.282575 0.275164 0.378702 H\n0.727134 0.704038 0.491663 H\n0.272866 0.295962 0.508337 H\n0.300712 0.907879 0.623407 H\n0.699288 0.092121 0.376593 H\n0.147791 0.998159 0.629325 H\n0.852209 0.001841 0.370675 H\n0.985357 0.911380 0.814619 H\n0.014643 0.088620 0.185381 H\n0.975665 0.001770 0.741621 H\n0.024335 0.998230 0.258379 H\n0.219079 0.624073 0.555768 H\n0.780921 0.375927 0.444232 H\n0.228076 0.544761 0.624449 H\n0.771924 0.455239 0.375551 H\n0.464813 0.691404 0.939587 C\n0.535187 0.308596 0.060413 C\n0.762286 0.624739 0.761324 C\n0.237714 0.375261 0.238676 C\n0.691220 0.030641 0.888983 C\n0.308780 0.969359 0.111017 C\n0.553364 0.800030 0.544373 C\n0.446636 0.199970 0.455627 C\n0.164273 0.906920 0.730491 C\n0.835727 0.093080 0.269509 C\n0.380973 0.623341 0.984659 N\n0.619027 0.376659 0.015341 N\n0.617452 0.779266 0.003151 N\n0.382548 0.220734 0.996849 N\n0.939154 0.626874 0.773045 N\n0.060846 0.373126 0.226955 N\n0.651371 0.528005 0.762745 N\n0.348629 0.471995 0.237255 N\n0.708130 0.065691 0.808508 N\n0.291870 0.934309 0.191492 N\n0.764106 0.111907 0.989840 N\n0.235894 0.888093 0.010160 N\n0.490785 0.816854 0.453203 N\n0.509215 0.183146 0.546797 N\n0.681887 0.742044 0.553177 N\n0.318113 0.257956 0.446823 N\n0.209868 0.943076 0.656596 N\n0.790132 0.056924 0.343404 N\n0.050122 0.957841 0.778420 N\n0.949878 0.042159 0.221580 N\n0.118095 0.911778 0.389421 Cl\n0.881905 0.088222 0.610579 Cl\n0.974808 0.619474 0.415865 Cl\n0.025192 0.380526 0.584135 Cl\n0.651371 0.710850 0.233571 Cl\n0.348629 0.289150 0.766429 Cl\n0.061958 0.631205 0.164594 Cl\n0.938042 0.368795 0.835406 Cl\n0.397140 0.672527 0.841588 O\n0.602860 0.327473 0.158412 O\n0.706575 0.712510 0.748895 O\n0.293425 0.287490 0.251105 O\n0.616379 0.923209 0.874016 O\n0.383621 0.076791 0.125984 O\n0.493311 0.841255 0.623083 O\n0.506689 0.158745 0.376917 O\n0.227649 0.829718 0.760110 O\n0.772351 0.170282 0.239890 O\n0.301160 0.613110 0.615002 O\n0.698840 0.386890 0.384998 O\n",
"nsites": 98,
"nelements": 7,
"elements": [
"Zn",
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O-Zn",
"density": 1.6282109023695632,
"density_atomic": 0.08220787411403685,
"volume": 1192.099918118022,
"volume_molar": 7.3255035784604114,
"formula_full": "Zn2 Co2 H44 C10 N20 Cl8 O12",
"formula_reduced": "ZnCoH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -581.4093347700001,
"energy_per_atom": -5.932748313979593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.75733477,
"band_gap": 3.2584,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1177751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.955000Z",
"spacegroup": 2
},
{
"id": "mp-1202475",
"created_at": "2022-09-04T14:39:34.577140Z",
"structure_string": "Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n",
"nsites": 96,
"nelements": 7,
"elements": [
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"H",
"C",
"S",
"N",
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"O"
],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 1.5994691607548883,
"density_atomic": 0.08894009691203139,
"volume": 1079.3781807428363,
"volume_molar": 6.771007643443834,
"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
"formula_reduced": "AgH24C9S3N6ClO4",
"formula_anonymous": "ABC3D4E6F9G24",
"energy": -532.4970723399999,
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"formation_energy": null,
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"energy_uncorrected": -518.42307234,
"band_gap": 3.3139,
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"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.639000Z",
"spacegroup": 2
}
]
}