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{
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{
"id": "mp-1235879",
"created_at": "2022-09-04T14:41:16.885150Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.109661 -5.906955 -0.078309\n-5.518335 0.114707 0.057899\n0.080511 -0.108215 -7.937308\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.551855 0.510939 0.754901 Sr\n0.903629 0.033841 0.220557 Sr\n0.215384 0.867533 0.361643 Li\n0.071344 0.984963 0.747466 Pr\n0.436222 0.451650 0.250213 Pr\n0.996060 0.510254 0.996459 Fe\n0.548669 0.985147 0.515132 Fe\n0.000848 0.489654 0.500694 Ru\n0.493991 0.997208 0.996929 Ru\n0.980852 0.408004 0.746548 O\n0.482406 0.068218 0.748945 O\n0.039345 0.591988 0.253797 O\n0.501233 0.899742 0.254531 O\n0.195055 0.192953 0.449396 O\n0.701568 0.304311 0.040722 O\n0.790123 0.802192 0.952165 O\n0.300708 0.699282 0.543744 O\n0.814572 0.794793 0.544543 O\n0.275342 0.717014 0.953743 O\n0.213193 0.214295 0.033369 O\n0.701885 0.297447 0.451172 O\n",
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"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
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"energy": -159.43446067,
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"spacegroup": 1
},
{
"id": "mp-558106",
"created_at": "2022-09-04T14:41:23.700779Z",
"structure_string": "Sn1 H58 C16 S4 N22 O18\n1.0\n7.459739 0.000000 0.000000\n-2.751136 10.414028 0.000000\n-0.501676 -4.435458 15.647258\nSn H C S N O\n1 58 16 4 22 18\ndirect\n0.000000 0.500000 0.000000 Sn\n0.292636 0.276166 0.483202 H\n0.200585 0.754701 0.026576 H\n0.007731 0.252358 0.337625 H\n0.707364 0.723834 0.516798 H\n0.154931 0.896771 0.531387 H\n0.675776 0.488111 0.748966 H\n0.384251 0.955843 0.831748 H\n0.136457 0.392045 0.714550 H\n0.403492 0.743135 0.509720 H\n0.887865 0.946465 0.417384 H\n0.224661 0.389114 0.566480 H\n0.645884 0.410025 0.330964 H\n0.354116 0.589975 0.669036 H\n0.863543 0.607955 0.285450 H\n0.519347 0.991451 0.928368 H\n0.810742 0.599900 0.642055 H\n0.259394 0.845717 0.227804 H\n0.596508 0.256865 0.490280 H\n0.963733 0.975172 0.922323 H\n0.799415 0.245299 0.973424 H\n0.690316 0.690034 0.275365 H\n0.392277 0.308143 0.194548 H\n0.189258 0.400100 0.357945 H\n0.678739 0.780497 0.911070 H\n0.740606 0.154283 0.772196 H\n0.251730 0.305393 0.938063 H\n0.480653 0.008549 0.071632 H\n0.324224 0.511889 0.251034 H\n0.321261 0.219503 0.088930 H\n0.372079 0.258029 0.848831 H\n0.303814 0.648513 0.950285 H\n0.296600 0.742687 0.691557 H\n0.313016 0.050159 0.523327 H\n0.686984 0.949841 0.476673 H\n0.703400 0.257313 0.308443 H\n0.607723 0.691857 0.805452 H\n0.992269 0.747642 0.662375 H\n0.112135 0.053535 0.582616 H\n0.036267 0.024828 0.077677 H\n0.845069 0.103229 0.468613 H\n0.696186 0.351487 0.049715 H\n0.833345 0.444199 0.811926 H\n0.615749 0.044157 0.168252 H\n0.658592 0.338537 0.937945 H\n0.775339 0.610886 0.433520 H\n0.148746 0.846479 0.324259 H\n0.166655 0.555801 0.188074 H\n0.851254 0.153521 0.675741 H\n0.945169 0.094159 0.757106 H\n0.765857 0.369086 0.572457 H\n0.074184 0.944039 0.827516 H\n0.309684 0.309966 0.724635 H\n0.341408 0.661463 0.062055 H\n0.925816 0.055961 0.172484 H\n0.234143 0.630914 0.427543 H\n0.054831 0.905841 0.242894 H\n0.748270 0.694607 0.061937 H\n0.627921 0.741971 0.151169 H\n0.821018 0.642766 0.168117 C\n0.752297 0.999376 0.061008 C\n0.502405 0.394880 0.579133 C\n0.242295 0.661660 0.011123 C\n0.926639 0.425356 0.347648 C\n0.780291 0.997713 0.436350 C\n0.818178 0.102243 0.725709 C\n0.497595 0.605120 0.420867 C\n0.757705 0.338340 0.988877 C\n0.745473 0.602753 0.874301 C\n0.219709 0.002287 0.563650 C\n0.178982 0.357234 0.831883 C\n0.247703 0.000624 0.938992 C\n0.254527 0.397247 0.125699 C\n0.181822 0.897757 0.274291 C\n0.073361 0.574644 0.652352 C\n0.648632 0.987596 0.341057 S\n0.678106 0.936457 0.677992 S\n0.351368 0.012404 0.658943 S\n0.321894 0.063543 0.322008 S\n0.261919 0.503728 0.191850 N\n0.917211 0.024584 0.107819 N\n0.347399 0.308748 0.135115 N\n0.254705 0.641422 0.676626 N\n0.368966 0.665761 0.455697 N\n0.508598 0.945256 0.618431 N\n0.716363 0.691177 0.122000 N\n0.082789 0.975416 0.892181 N\n0.950263 0.646554 0.649187 N\n0.049737 0.353446 0.350813 N\n0.652601 0.691252 0.864885 N\n0.326356 0.348627 0.540006 N\n0.745295 0.358578 0.323374 N\n0.673644 0.651373 0.459994 N\n0.283637 0.308823 0.878000 N\n0.399553 0.993319 0.896355 N\n0.786922 0.644870 0.248508 N\n0.631034 0.334239 0.544303 N\n0.738081 0.496272 0.808150 N\n0.600447 0.006681 0.103645 N\n0.213078 0.355130 0.751492 N\n0.491402 0.054744 0.381569 N\n0.739479 0.966243 0.979543 O\n0.020292 0.447132 0.633249 O\n0.953301 0.595398 0.135856 O\n0.229346 0.932231 0.707148 O\n0.166086 0.379376 0.052416 O\n0.046699 0.404602 0.864144 O\n0.382633 0.122179 0.252467 O\n0.425421 0.153468 0.706372 O\n0.209616 0.130359 0.380668 O\n0.833914 0.620624 0.947584 O\n0.770654 0.067769 0.292852 O\n0.574579 0.846532 0.293628 O\n0.545976 0.491841 0.646995 O\n0.979708 0.552868 0.366751 O\n0.790384 0.869641 0.619332 O\n0.454024 0.508159 0.353005 O\n0.260521 0.033757 0.020457 O\n0.617367 0.877821 0.747533 O\n",
"nsites": 119,
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"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sn",
"density": 1.4941077156255083,
"density_atomic": 0.09789631493278812,
"volume": 1215.571802490225,
"volume_molar": 6.1515499987252555,
"formula_full": "Sn1 H58 C16 S4 N22 O18",
"formula_reduced": "SnH58C16S4(N11O9)2",
"formula_anonymous": "AB4C16D18E22F58",
"energy": -709.81339917,
"energy_per_atom": -5.964818480420169,
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"updated_at": "2021-11-28T01:35:13.197000Z",
"spacegroup": 2
},
{
"id": "mp-553914",
"created_at": "2022-09-04T14:41:19.265583Z",
"structure_string": "K2 Cd2 Cu14 Se4 Cl18 O16\n1.0\n4.437242 -7.685529 0.000000\n4.437242 7.685529 0.000000\n0.000000 0.000000 15.763237\nK Cd Cu Se Cl O\n2 2 14 4 18 16\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.904765 0.452383 0.092163 Cu\n0.547617 0.095235 0.407837 Cu\n0.095235 0.547617 0.592163 Cu\n0.452383 0.547617 0.592163 Cu\n0.547617 0.452383 0.407837 Cu\n0.452383 0.904765 0.592163 Cu\n0.452383 0.904765 0.907837 Cu\n0.452383 0.547617 0.907837 Cu\n0.904765 0.452383 0.407837 Cu\n0.095235 0.547617 0.907837 Cu\n0.547617 0.095235 0.092163 Cu\n0.547617 0.452383 0.092163 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.598582 Se\n0.333333 0.666667 0.098582 Se\n0.666667 0.333333 0.901418 Se\n0.333333 0.666667 0.401418 Se\n0.509064 0.018128 0.250000 Cl\n0.277613 0.138807 0.399171 Cl\n0.722387 0.861193 0.899171 Cl\n0.509064 0.490936 0.250000 Cl\n0.138807 0.861193 0.899171 Cl\n0.138807 0.277613 0.899171 Cl\n0.861193 0.722387 0.100829 Cl\n0.018128 0.509064 0.750000 Cl\n0.861193 0.722387 0.399171 Cl\n0.490936 0.509064 0.750000 Cl\n0.981872 0.490936 0.250000 Cl\n0.138807 0.277613 0.600829 Cl\n0.722387 0.861193 0.600829 Cl\n0.490936 0.981872 0.750000 Cl\n0.277613 0.138807 0.100829 Cl\n0.138807 0.861193 0.600829 Cl\n0.861193 0.138807 0.399171 Cl\n0.861193 0.138807 0.100829 Cl\n0.567802 0.135604 0.545067 O\n0.666667 0.333333 0.128084 O\n0.864396 0.432198 0.545067 O\n0.567802 0.432198 0.954933 O\n0.333333 0.666667 0.628084 O\n0.567802 0.135604 0.954933 O\n0.135604 0.567802 0.454933 O\n0.135604 0.567802 0.045067 O\n0.432198 0.567802 0.045067 O\n0.333333 0.666667 0.871916 O\n0.432198 0.864396 0.045067 O\n0.567802 0.432198 0.545067 O\n0.864396 0.432198 0.954933 O\n0.666667 0.333333 0.371916 O\n0.432198 0.567802 0.454933 O\n0.432198 0.864396 0.454933 O\n",
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"elements": [
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],
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"density_atomic": 0.05208656833937762,
"volume": 1075.1332212005952,
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"formula_full": "K2 Cd2 Cu14 Se4 Cl18 O16",
"formula_reduced": "KCdCu7Se2Cl9O8",
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"spacegroup": 194
},
{
"id": "mp-1203870",
"created_at": "2022-09-04T14:41:22.665012Z",
"structure_string": "Co2 H24 C16 S4 N12 O4\n1.0\n-8.144524 0.000000 1.011068\n0.118254 0.000000 -9.624602\n0.000000 -10.379504 0.000000\nCo H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.770712 0.050793 0.710966 H\n0.270712 0.550793 0.789034 H\n0.229288 0.949207 0.289034 H\n0.729288 0.449207 0.210966 H\n0.907069 0.936147 0.648360 H\n0.407069 0.436147 0.851640 H\n0.092931 0.063853 0.351640 H\n0.592931 0.563853 0.148360 H\n0.974332 0.056381 0.777935 H\n0.474332 0.556381 0.722065 H\n0.025668 0.943619 0.222065 H\n0.525668 0.443619 0.277935 H\n0.948737 0.716800 0.967425 H\n0.448737 0.216800 0.532575 H\n0.051263 0.283200 0.032575 H\n0.551263 0.783200 0.467425 H\n0.064729 0.885091 0.926123 H\n0.564729 0.385091 0.573877 H\n0.935271 0.114909 0.073877 H\n0.435271 0.614909 0.426123 H\n0.019731 0.748062 0.805937 H\n0.519731 0.248062 0.694063 H\n0.980269 0.251938 0.194063 H\n0.480269 0.751938 0.305937 H\n0.641013 0.055238 0.293918 C\n0.141013 0.555238 0.206082 C\n0.358987 0.944762 0.706082 C\n0.858987 0.444762 0.793918 C\n0.810276 0.191644 0.432405 C\n0.310276 0.691644 0.067595 C\n0.189724 0.808356 0.567595 C\n0.689724 0.308356 0.932405 C\n0.869654 0.989446 0.734811 C\n0.369654 0.489446 0.765189 C\n0.130346 0.010554 0.265189 C\n0.630346 0.510554 0.234811 C\n0.975624 0.796914 0.892478 C\n0.475624 0.296914 0.607522 C\n0.024376 0.203086 0.107522 C\n0.524376 0.703086 0.392478 C\n0.785495 0.858353 0.849791 S\n0.285495 0.358353 0.650209 S\n0.214505 0.141647 0.150209 S\n0.714505 0.641647 0.349791 S\n0.565532 0.025212 0.199006 N\n0.065532 0.525212 0.300994 N\n0.434468 0.974788 0.800994 N\n0.934468 0.474788 0.699006 N\n0.898513 0.291029 0.467780 N\n0.398513 0.791029 0.032220 N\n0.101487 0.708971 0.532220 N\n0.601487 0.208971 0.967780 N\n0.716958 0.075907 0.403587 N\n0.216958 0.575907 0.096413 N\n0.283042 0.924093 0.596413 N\n0.783042 0.424093 0.903587 N\n0.740695 0.940066 0.968243 O\n0.240695 0.440066 0.531757 O\n0.259305 0.059934 0.031757 O\n0.759305 0.559934 0.468243 O\n",
"nsites": 62,
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"elements": [
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"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.419712962146687,
"density_atomic": 0.07631844721881521,
"volume": 812.3855012699314,
"volume_molar": 7.8908061935978795,
"formula_full": "Co2 H24 C16 S4 N12 O4",
"formula_reduced": "CoH12C8S2(N3O)2",
"formula_anonymous": "AB2C2D6E8F12",
"energy": -389.34787148,
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"updated_at": "2021-11-28T01:35:10.989000Z",
"spacegroup": 14
},
{
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{
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