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{
"id": "mp-683831",
"created_at": "2022-09-04T14:45:36.997470Z",
"structure_string": "Fe12 Mo4 C44 Se4 S12 O44\n1.0\n17.596200 0.000000 0.000000\n0.000000 10.969322 0.000000\n0.000000 7.164543 11.141520\nFe Mo C Se S O\n12 4 44 4 12 44\ndirect\n0.928169 0.362283 0.833091 Fe\n0.428169 0.637717 0.666909 Fe\n0.770818 0.489356 0.901452 Fe\n0.229182 0.510644 0.098548 Fe\n0.865467 0.027608 0.307632 Fe\n0.634533 0.027608 0.807632 Fe\n0.071831 0.637717 0.166909 Fe\n0.365467 0.972392 0.192368 Fe\n0.729182 0.489356 0.401452 Fe\n0.571831 0.362283 0.333091 Fe\n0.270818 0.510644 0.598548 Fe\n0.134533 0.972392 0.692368 Fe\n0.645762 0.237651 0.554557 Mo\n0.354238 0.762349 0.445443 Mo\n0.854238 0.237651 0.054557 Mo\n0.145762 0.762349 0.945443 Mo\n0.256260 0.444233 0.502223 C\n0.526578 0.651106 0.623344 C\n0.888297 0.066708 0.046501 C\n0.599652 0.966783 0.954883 C\n0.768664 0.979264 0.352480 C\n0.066762 0.482433 0.315070 C\n0.026578 0.348894 0.876656 C\n0.614835 0.865721 0.811265 C\n0.611703 0.066708 0.546501 C\n0.247812 0.844271 0.402668 C\n0.243740 0.444233 0.002223 C\n0.473422 0.348894 0.376656 C\n0.561299 0.230714 0.292175 C\n0.747812 0.155729 0.097332 C\n0.328491 0.554887 0.088391 C\n0.743740 0.555767 0.497777 C\n0.061299 0.769286 0.207825 C\n0.231336 0.020736 0.647520 C\n0.756260 0.555767 0.997777 C\n0.731336 0.979264 0.852480 C\n0.388297 0.933292 0.453499 C\n0.400348 0.033217 0.045117 C\n0.828491 0.445113 0.411609 C\n0.114835 0.134279 0.688735 C\n0.111703 0.933292 0.953499 C\n0.900348 0.966783 0.454883 C\n0.252188 0.844271 0.902668 C\n0.232397 0.340046 0.237894 C\n0.438701 0.769286 0.707825 C\n0.885165 0.865721 0.311265 C\n0.671509 0.445113 0.911609 C\n0.933238 0.517567 0.684930 C\n0.752188 0.155729 0.597332 C\n0.267603 0.340046 0.737894 C\n0.268664 0.020736 0.147520 C\n0.171509 0.554887 0.588391 C\n0.732397 0.659954 0.262106 C\n0.566762 0.517567 0.184930 C\n0.385165 0.134279 0.188735 C\n0.433238 0.482433 0.815070 C\n0.099652 0.033217 0.545117 C\n0.973422 0.651106 0.123344 C\n0.938701 0.230714 0.792175 C\n0.767603 0.659954 0.762106 C\n0.635560 0.280535 0.730350 Se\n0.864440 0.280535 0.230350 Se\n0.135560 0.719465 0.769650 Se\n0.364440 0.719465 0.269650 Se\n0.399512 0.513187 0.578798 S\n0.899512 0.486813 0.921202 S\n0.801301 0.327703 0.852167 S\n0.100488 0.513187 0.078798 S\n0.961604 0.181718 0.196810 S\n0.698699 0.327703 0.352167 S\n0.600488 0.486813 0.421202 S\n0.301301 0.672297 0.647833 S\n0.198699 0.672297 0.147833 S\n0.538396 0.181718 0.696810 S\n0.038396 0.818282 0.803190 S\n0.461604 0.818282 0.303190 S\n0.589793 0.655324 0.597424 O\n0.592260 0.966151 0.545222 O\n0.765990 0.774197 0.674636 O\n0.685814 0.111703 0.113566 O\n0.107508 0.583236 0.581738 O\n0.407740 0.033849 0.454778 O\n0.896120 0.757744 0.317250 O\n0.435248 0.380953 0.912060 O\n0.564752 0.619047 0.087940 O\n0.092260 0.033849 0.954778 O\n0.314186 0.888297 0.886434 O\n0.603880 0.757744 0.817250 O\n0.921984 0.927423 0.550290 O\n0.706575 0.944998 0.384342 O\n0.578016 0.927423 0.050290 O\n0.255530 0.400153 0.941560 O\n0.206575 0.055002 0.115658 O\n0.234010 0.225803 0.325364 O\n0.734010 0.774197 0.174636 O\n0.793425 0.944998 0.884342 O\n0.185814 0.888297 0.386434 O\n0.910207 0.655324 0.097424 O\n0.293425 0.055002 0.615658 O\n0.935248 0.619047 0.587940 O\n0.064752 0.380953 0.412060 O\n0.443006 0.851551 0.736666 O\n0.892492 0.416764 0.418262 O\n0.392492 0.583236 0.081738 O\n0.244470 0.400153 0.441560 O\n0.755530 0.599847 0.558440 O\n0.907740 0.966151 0.045222 O\n0.556994 0.148449 0.263334 O\n0.943006 0.148449 0.763334 O\n0.078016 0.072577 0.449710 O\n0.421984 0.072577 0.949710 O\n0.056994 0.851551 0.236666 O\n0.814186 0.111703 0.613566 O\n0.607508 0.416764 0.918262 O\n0.410207 0.344676 0.402576 O\n0.744470 0.599847 0.058440 O\n0.396120 0.242256 0.182750 O\n0.103880 0.242256 0.682750 O\n0.265990 0.225803 0.825364 O\n0.089793 0.344676 0.902576 O\n",
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"elements": [
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"Mo",
"C",
"Se",
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"O"
],
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"density_atomic": 0.05580050470475188,
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"volume_molar": 10.792269338537299,
"formula_full": "Fe12 Mo4 C44 Se4 S12 O44",
"formula_reduced": "Fe3MoC11SeS3O11",
"formula_anonymous": "ABC3D3E11F11",
"energy": -902.68962268,
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"updated_at": "2021-11-28T01:37:12.950000Z",
"spacegroup": 14
},
{
"id": "mp-557407",
"created_at": "2022-09-04T14:46:21.267180Z",
"structure_string": "K6 Na2 U2 C6 O22\n1.0\n4.709244 -8.156649 0.000000\n4.709244 8.156649 0.000000\n0.000000 0.000000 8.338842\nK Na U C O\n6 2 2 6 22\ndirect\n0.703036 0.703036 0.000000 K\n0.703036 0.703036 0.500000 K\n0.000000 0.296964 0.000000 K\n0.296964 0.000000 0.500000 K\n0.000000 0.296964 0.500000 K\n0.296964 0.000000 0.000000 K\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.750000 U\n0.370733 0.358242 0.250000 C\n0.629267 0.987509 0.750000 C\n0.641758 0.012491 0.250000 C\n0.358242 0.370733 0.750000 C\n0.012491 0.641758 0.750000 C\n0.987509 0.629267 0.250000 C\n0.520226 0.486778 0.250000 O\n0.756892 0.127108 0.750000 O\n0.333333 0.666667 0.528803 O\n0.151157 0.783114 0.750000 O\n0.666667 0.333333 0.028803 O\n0.033449 0.513222 0.750000 O\n0.848843 0.631957 0.250000 O\n0.127108 0.756892 0.250000 O\n0.216886 0.368043 0.750000 O\n0.513222 0.033449 0.250000 O\n0.486778 0.520226 0.750000 O\n0.783114 0.151157 0.250000 O\n0.479774 0.966551 0.750000 O\n0.368043 0.216886 0.250000 O\n0.333333 0.666667 0.971197 O\n0.666667 0.333333 0.471197 O\n0.966551 0.479774 0.250000 O\n0.631957 0.848843 0.750000 O\n0.370216 0.243108 0.750000 O\n0.243108 0.370216 0.250000 O\n0.872892 0.629784 0.750000 O\n0.629784 0.872892 0.250000 O\n",
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"elements": [
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],
"chemical_system": "C-K-Na-O-U",
"density": 3.0604262534050917,
"density_atomic": 0.05931777996750517,
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"formula_full": "K6 Na2 U2 C6 O22",
"formula_reduced": "K3NaUC3O11",
"formula_anonymous": "ABC3D3E11",
"energy": -289.5315753,
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"updated_at": "2021-11-28T01:37:25.414000Z",
"spacegroup": 190
},
{
"id": "mp-1204430",
"created_at": "2022-09-04T14:41:17.161176Z",
"structure_string": "As4 C12 S12 N4 F44\n1.0\n6.032938 0.000000 0.000000\n0.000000 15.013121 0.000000\n0.000000 5.980754 14.290612\nAs C S N F\n4 12 12 4 44\ndirect\n0.111594 0.947563 0.331940 As\n0.611594 0.552437 0.668060 As\n0.888406 0.052437 0.668060 As\n0.388406 0.447563 0.331940 As\n0.295374 0.260785 0.779129 C\n0.795374 0.239215 0.220871 C\n0.704626 0.739215 0.220871 C\n0.204626 0.760785 0.779129 C\n0.335328 0.223223 0.884758 C\n0.835328 0.276777 0.115242 C\n0.664672 0.776777 0.115242 C\n0.164672 0.723223 0.884758 C\n0.235157 0.120355 0.940618 C\n0.735157 0.379645 0.059382 C\n0.764843 0.879645 0.059382 C\n0.264843 0.620355 0.940618 C\n0.063950 0.335432 0.735082 S\n0.563950 0.164568 0.264918 S\n0.936050 0.664568 0.264918 S\n0.436050 0.835432 0.735082 S\n0.107850 0.361951 0.597560 S\n0.607850 0.138049 0.402440 S\n0.892150 0.638049 0.402440 S\n0.392150 0.861951 0.597560 S\n0.398767 0.277251 0.614920 S\n0.898767 0.222749 0.385080 S\n0.601233 0.722749 0.385080 S\n0.101233 0.777251 0.614920 S\n0.429653 0.239471 0.725444 N\n0.929653 0.260529 0.274556 N\n0.570347 0.760529 0.274556 N\n0.070347 0.739471 0.725444 N\n0.556907 0.219424 0.902149 F\n0.056907 0.280576 0.097851 F\n0.443093 0.780576 0.097851 F\n0.943093 0.719424 0.902149 F\n0.239398 0.285909 0.918786 F\n0.739398 0.214091 0.081214 F\n0.760602 0.714091 0.081214 F\n0.260602 0.785909 0.918786 F\n0.324150 0.055014 0.910708 F\n0.824150 0.444986 0.089292 F\n0.675850 0.944986 0.089292 F\n0.175850 0.555014 0.910708 F\n0.012403 0.122707 0.928300 F\n0.512403 0.377293 0.071700 F\n0.987597 0.877293 0.071700 F\n0.487597 0.622707 0.928300 F\n0.278727 0.093929 0.032522 F\n0.778727 0.406071 0.967478 F\n0.721273 0.906071 0.967478 F\n0.221273 0.593929 0.032522 F\n0.012369 0.874077 0.274416 F\n0.512369 0.625923 0.725584 F\n0.987631 0.125923 0.725584 F\n0.487631 0.374077 0.274416 F\n0.212578 0.019221 0.393118 F\n0.712578 0.480779 0.606882 F\n0.787422 0.980779 0.606882 F\n0.287422 0.519221 0.393118 F\n0.005941 0.053140 0.243492 F\n0.505941 0.446860 0.756508 F\n0.994059 0.946860 0.756508 F\n0.494059 0.553140 0.243492 F\n0.860112 0.929901 0.395252 F\n0.360112 0.570099 0.604748 F\n0.139888 0.070099 0.604748 F\n0.639888 0.429901 0.395252 F\n0.222808 0.841669 0.424264 F\n0.722808 0.658331 0.575736 F\n0.777192 0.158331 0.575736 F\n0.277192 0.341669 0.424264 F\n0.367076 0.962450 0.272911 F\n0.867076 0.537550 0.727089 F\n0.632924 0.037550 0.727089 F\n0.132924 0.462450 0.272911 F\n",
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"elements": [
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],
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"density": 2.207323865394892,
"density_atomic": 0.05871687278005621,
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"formula_full": "As4 C12 S12 N4 F44",
"formula_reduced": "AsC3S3NF11",
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"energy": -413.7206984,
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"updated_at": "2021-11-28T01:35:14.889000Z",
"spacegroup": 14
},
{
"id": "mp-1099678",
"created_at": "2022-09-04T14:41:32.609741Z",
"structure_string": "Sr24 Ca8 Co24 Cu8 O80\n1.0\n0.025250 -0.007872 10.895994\n11.113458 0.020572 0.026670\n-5.540725 15.573648 -5.471699\nSr Ca Co Cu O\n24 8 24 8 80\ndirect\n0.309144 0.058898 0.611646 Sr\n0.306836 0.559083 0.612988 Sr\n0.808677 0.058246 0.610398 Sr\n0.806167 0.556667 0.613677 Sr\n0.191608 0.439447 0.387461 Sr\n0.195981 0.444064 0.891107 Sr\n0.196326 0.939029 0.388601 Sr\n0.694648 0.438697 0.388447 Sr\n0.696272 0.443865 0.890361 Sr\n0.697753 0.938157 0.387489 Sr\n0.697496 0.941194 0.890475 Sr\n0.055709 0.299038 0.110699 Sr\n0.059831 0.299107 0.612241 Sr\n0.058351 0.802243 0.614278 Sr\n0.558467 0.306277 0.611234 Sr\n0.553654 0.795889 0.110597 Sr\n0.555481 0.801199 0.610235 Sr\n0.446962 0.198810 0.385924 Sr\n0.446594 0.200255 0.891928 Sr\n0.442485 0.702381 0.385326 Sr\n0.444400 0.696539 0.891097 Sr\n0.945313 0.195774 0.386694 Sr\n0.946405 0.203184 0.891057 Sr\n0.944818 0.698500 0.386766 Sr\n0.303996 0.060911 0.105701 Ca\n0.302801 0.561669 0.104248 Ca\n0.805677 0.065210 0.105367 Ca\n0.799802 0.561642 0.106220 Ca\n0.201590 0.936059 0.895320 Ca\n0.060591 0.791586 0.106752 Ca\n0.551263 0.293826 0.106456 Ca\n0.957551 0.705771 0.894394 Ca\n0.005573 0.998752 0.998951 Co\n0.006465 0.000842 0.505220 Co\n0.003547 0.502947 0.001221 Co\n0.001609 0.499726 0.502685 Co\n0.504571 0.000314 0.000753 Co\n0.501752 0.000862 0.496245 Co\n0.504333 0.499855 0.002840 Co\n0.501241 0.500436 0.498884 Co\n0.253837 0.249608 0.999409 Co\n0.254360 0.252277 0.503580 Co\n0.255323 0.751945 0.004099 Co\n0.253670 0.752387 0.505763 Co\n0.755631 0.255453 0.007032 Co\n0.757350 0.251891 0.506344 Co\n0.755847 0.749555 0.001091 Co\n0.755408 0.751546 0.505746 Co\n0.104871 0.087618 0.243949 Co\n0.105760 0.595010 0.245170 Co\n0.608165 0.093861 0.244330 Co\n0.612299 0.093930 0.747424 Co\n0.604391 0.585751 0.242552 Co\n0.359031 0.406442 0.245504 Co\n0.855276 0.404975 0.248022 Co\n0.862111 0.903906 0.244643 Co\n0.113329 0.095011 0.755574 Cu\n0.110818 0.601662 0.750710 Cu\n0.618115 0.603875 0.753189 Cu\n0.366516 0.402444 0.754941 Cu\n0.353150 0.906600 0.247172 Cu\n0.365153 0.903301 0.754908 Cu\n0.867255 0.404499 0.753952 Cu\n0.864997 0.902977 0.752937 Cu\n0.123144 0.116482 0.495940 O\n0.123793 0.114369 0.992209 O\n0.117035 0.617513 0.493858 O\n0.121392 0.626378 0.993430 O\n0.627039 0.125455 0.495564 O\n0.627137 0.127102 0.997991 O\n0.616271 0.620637 0.494354 O\n0.623801 0.620813 0.994463 O\n0.133741 0.379817 0.010725 O\n0.129780 0.371720 0.503965 O\n0.137821 0.878488 0.012948 O\n0.131497 0.873485 0.505089 O\n0.633006 0.380527 0.015233 O\n0.630022 0.376034 0.504705 O\n0.644056 0.877171 0.012049 O\n0.630888 0.873442 0.501713 O\n0.374141 0.128716 0.495430 O\n0.370922 0.117431 0.993448 O\n0.364989 0.627943 0.491831 O\n0.372006 0.617836 0.995247 O\n0.876964 0.116009 0.492421 O\n0.871625 0.122062 0.992015 O\n0.868625 0.621848 0.494755 O\n0.876594 0.631982 0.996426 O\n0.387186 0.382889 0.017090 O\n0.379709 0.384262 0.502613 O\n0.380105 0.881475 0.008842 O\n0.384485 0.886220 0.506382 O\n0.878597 0.387727 0.011116 O\n0.878124 0.373479 0.502286 O\n0.892401 0.887910 0.011602 O\n0.885153 0.880476 0.504793 O\n0.089897 0.092361 0.138421 O\n0.078293 0.083050 0.640756 O\n0.085587 0.596747 0.137443 O\n0.067980 0.579803 0.631455 O\n0.581776 0.093164 0.136223 O\n0.577804 0.087375 0.636885 O\n0.581186 0.585162 0.133082 O\n0.573042 0.587142 0.637839 O\n0.438739 0.412569 0.356007 O\n0.441122 0.414985 0.871185 O\n0.440679 0.924742 0.367211 O\n0.447656 0.912458 0.870262 O\n0.933981 0.417112 0.361692 O\n0.939641 0.416676 0.868535 O\n0.941172 0.908694 0.353705 O\n0.948429 0.905999 0.867084 O\n0.333875 0.286322 0.141039 O\n0.327075 0.301995 0.639566 O\n0.324885 0.788598 0.135874 O\n0.323569 0.800461 0.637913 O\n0.839021 0.287436 0.145285 O\n0.831887 0.304489 0.638312 O\n0.838763 0.786633 0.140590 O\n0.823364 0.799979 0.636112 O\n0.183893 0.193796 0.353761 O\n0.191123 0.207756 0.867355 O\n0.182037 0.699206 0.354005 O\n0.186672 0.708792 0.864870 O\n0.681347 0.194311 0.352051 O\n0.684241 0.203142 0.852621 O\n0.683658 0.693273 0.350460 O\n0.699097 0.703160 0.867399 O\n0.436841 0.054689 0.239141 O\n0.450228 0.053460 0.751562 O\n0.426132 0.561879 0.238845 O\n0.454625 0.553992 0.753266 O\n0.927725 0.060937 0.238717 O\n0.941682 0.059905 0.752296 O\n0.926804 0.557371 0.239825 O\n0.949349 0.565630 0.759893 O\n0.186195 0.440670 0.247751 O\n0.201884 0.453294 0.751617 O\n0.176410 0.929634 0.241859 O\n0.198244 0.942890 0.761049 O\n0.675439 0.426008 0.241095 O\n0.700940 0.446016 0.750610 O\n0.689374 0.941187 0.246424 O\n0.692192 0.943876 0.750496 O\n",
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"id": "mp-1204563",
"created_at": "2022-09-04T14:46:01.532109Z",
"structure_string": "Sn2 H20 C6 N2 Cl6\n1.0\n4.231917 -4.988869 0.000000\n4.231917 4.988869 0.000000\n0.000000 0.000000 12.838820\nSn H C N Cl\n2 20 6 2 6\ndirect\n0.955819 0.955819 0.755228 Sn\n0.044181 0.044181 0.255228 Sn\n0.344235 0.344235 0.423992 H\n0.655765 0.655765 0.923992 H\n0.396281 0.648569 0.596966 H\n0.648569 0.396281 0.596966 H\n0.603719 0.351431 0.096966 H\n0.351431 0.603719 0.096966 H\n0.192942 0.429011 0.587575 H\n0.429011 0.192942 0.587575 H\n0.807058 0.570989 0.087575 H\n0.570989 0.807058 0.087575 H\n0.209532 0.632817 0.493284 H\n0.632817 0.209532 0.493284 H\n0.790468 0.367183 0.993284 H\n0.367183 0.790468 0.993284 H\n0.685663 0.685663 0.472089 H\n0.314337 0.314337 0.972089 H\n0.500536 0.680396 0.368071 H\n0.680396 0.500536 0.368071 H\n0.499464 0.319604 0.868071 H\n0.319604 0.499464 0.868071 H\n0.298384 0.544386 0.543387 C\n0.544386 0.298384 0.543387 C\n0.701616 0.455614 0.043387 C\n0.455614 0.701616 0.043387 C\n0.586834 0.586834 0.417028 C\n0.413166 0.413166 0.917028 C\n0.436219 0.436219 0.477680 N\n0.563781 0.563781 0.977680 N\n0.975010 0.975010 0.951704 Cl\n0.024990 0.024990 0.451704 Cl\n0.564368 0.927860 0.758808 Cl\n0.927860 0.564368 0.758808 Cl\n0.435632 0.072140 0.258808 Cl\n0.072140 0.435632 0.258808 Cl\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sn",
"density": 1.7470879772601509,
"density_atomic": 0.06640612727724239,
"volume": 542.1186489268035,
"volume_molar": 9.068652256828427,
"formula_full": "Sn2 H20 C6 N2 Cl6",
"formula_reduced": "SnH10C3NCl3",
"formula_anonymous": "ABC3D3E10",
"energy": -178.07344122,
"energy_per_atom": -4.946484478333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.66744122,
"band_gap": 3.7386,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.082000Z",
"spacegroup": 36
}
]
}