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{
"id": "mp-680331",
"created_at": "2022-09-04T14:46:10.564754Z",
"structure_string": "Cd4 Hg12 C24 S24 N24 Cl8\n1.0\n20.710475 -5.691017 0.000000\n20.710475 5.691017 0.000000\n19.146644 0.000000 9.732290\nCd Hg C S N Cl\n4 12 24 24 24 8\ndirect\n0.224260 0.224260 0.224260 Cd\n0.041495 0.041495 0.041495 Cd\n0.724260 0.724260 0.724260 Cd\n0.541495 0.541495 0.541495 Cd\n0.778739 0.851742 0.236028 Hg\n0.236028 0.778739 0.851742 Hg\n0.387495 0.049710 0.502141 Hg\n0.887495 0.002141 0.549710 Hg\n0.549710 0.887495 0.002141 Hg\n0.851742 0.236028 0.778739 Hg\n0.049710 0.502141 0.387495 Hg\n0.736028 0.351742 0.278739 Hg\n0.351742 0.278739 0.736028 Hg\n0.002141 0.549710 0.887495 Hg\n0.278739 0.736028 0.351742 Hg\n0.502141 0.387495 0.049710 Hg\n0.423644 0.373644 0.984989 C\n0.507386 0.000610 0.578630 C\n0.795375 0.388894 0.337064 C\n0.373644 0.984989 0.423644 C\n0.772625 0.251019 0.192504 C\n0.272625 0.692504 0.751019 C\n0.923644 0.484989 0.873644 C\n0.251019 0.192504 0.772625 C\n0.337064 0.795375 0.388894 C\n0.078630 0.500610 0.007386 C\n0.837064 0.888894 0.295375 C\n0.888894 0.295375 0.837064 C\n0.751019 0.272625 0.692504 C\n0.500610 0.007386 0.078630 C\n0.388894 0.337064 0.795375 C\n0.007386 0.078630 0.500610 C\n0.578630 0.507386 0.000610 C\n0.000610 0.578630 0.507386 C\n0.692504 0.751019 0.272625 C\n0.295375 0.837064 0.888894 C\n0.484989 0.873644 0.923644 C\n0.873644 0.923644 0.484989 C\n0.192504 0.772625 0.251019 C\n0.984989 0.423644 0.373644 C\n0.860859 0.133176 0.755260 S\n0.380534 0.955436 0.001575 S\n0.255260 0.633176 0.360859 S\n0.880534 0.501575 0.455436 S\n0.898415 0.013544 0.645393 S\n0.455436 0.880534 0.501575 S\n0.133176 0.755260 0.860859 S\n0.145393 0.513544 0.398415 S\n0.908209 0.312242 0.249559 S\n0.955436 0.001575 0.380534 S\n0.749559 0.812242 0.408209 S\n0.513544 0.398415 0.145393 S\n0.312242 0.249559 0.908209 S\n0.013544 0.645393 0.898415 S\n0.633176 0.360859 0.255260 S\n0.755260 0.860859 0.133176 S\n0.812242 0.408209 0.749559 S\n0.408209 0.749559 0.812242 S\n0.360859 0.255260 0.633176 S\n0.645393 0.898415 0.013544 S\n0.001575 0.380534 0.955436 S\n0.501575 0.455436 0.880534 S\n0.398415 0.145393 0.513544 S\n0.249559 0.908209 0.312242 S\n0.555404 0.817393 0.868735 N\n0.717746 0.440992 0.400052 N\n0.082168 0.127418 0.399872 N\n0.369463 0.646348 0.674675 N\n0.399872 0.082168 0.127418 N\n0.174675 0.146348 0.869463 N\n0.400052 0.717746 0.440992 N\n0.317393 0.055404 0.368735 N\n0.055404 0.368735 0.317393 N\n0.217746 0.900052 0.940992 N\n0.869463 0.174675 0.146348 N\n0.900052 0.940992 0.217746 N\n0.940992 0.217746 0.900052 N\n0.127418 0.399872 0.082168 N\n0.817393 0.868735 0.555404 N\n0.368735 0.317393 0.055404 N\n0.627418 0.582168 0.899872 N\n0.646348 0.674675 0.369463 N\n0.674675 0.369463 0.646348 N\n0.899872 0.627418 0.582168 N\n0.440992 0.400052 0.717746 N\n0.582168 0.899872 0.627418 N\n0.146348 0.869463 0.174675 N\n0.868735 0.555404 0.817393 N\n0.800058 0.800058 0.800058 Cl\n0.120711 0.067844 0.721080 Cl\n0.221080 0.567844 0.620711 Cl\n0.067844 0.721080 0.120711 Cl\n0.620711 0.221080 0.567844 Cl\n0.300058 0.300058 0.300058 Cl\n0.567844 0.620711 0.221080 Cl\n0.721080 0.120711 0.067844 Cl\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Cd",
"Hg",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-Hg-N-S",
"density": 3.2819867276330505,
"density_atomic": 0.04184525833558292,
"volume": 2294.1667423849276,
"volume_molar": 14.391453176617388,
"formula_full": "Cd4 Hg12 C24 S24 N24 Cl8",
"formula_reduced": "CdHg3C6S6(N3Cl)2",
"formula_anonymous": "AB2C3D6E6F6",
"energy": -557.2643619400001,
"energy_per_atom": -5.804837103541668,
"energy_above_hull": null,
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"energy_uncorrected": -531.61636194,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:19.245000Z",
"spacegroup": 161
},
{
"id": "mp-1177765",
"created_at": "2022-09-04T14:39:25.862875Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.434201 0.000000 0.000000\n-2.636477 6.999613 0.000000\n-0.613342 -1.721702 14.416207\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.265958 0.868924 0.691995 Li\n0.067328 0.464466 0.641748 Li\n0.400422 0.796948 0.974385 Li\n0.599859 0.203076 0.025122 Li\n0.932446 0.535417 0.358481 Li\n0.733989 0.131094 0.308331 Li\n0.667148 0.666807 0.166423 V\n0.000059 0.000085 0.500087 V\n0.999749 0.999527 0.999613 V\n0.333253 0.333573 0.833477 Fe\n0.332987 0.333296 0.333280 Fe\n0.667392 0.667269 0.667175 Fe\n0.019020 0.379764 0.148121 P\n0.314898 0.954416 0.185332 P\n0.351455 0.712804 0.481429 P\n0.648407 0.287182 0.518809 P\n0.685021 0.047113 0.814509 P\n0.981151 0.618822 0.851823 P\n0.046467 0.988272 0.325379 H\n0.289940 0.347375 0.007055 H\n0.380288 0.321153 0.659973 H\n0.619911 0.678428 0.341250 H\n0.709501 0.652602 0.991474 H\n0.953841 0.011880 0.674824 H\n0.081300 0.828113 0.900420 O\n0.044338 0.838798 0.218197 O\n0.136017 0.791865 0.450421 O\n0.197498 0.541185 0.882484 O\n0.299739 0.958247 0.077810 O\n0.033851 0.376252 0.255398 O\n0.367034 0.708635 0.588718 O\n0.252641 0.503015 0.432672 O\n0.045995 0.096974 0.369928 O\n0.289644 0.495216 0.114977 O\n0.288417 0.239468 0.961578 O\n0.586773 0.836827 0.765940 O\n0.530221 0.874984 0.216346 O\n0.378483 0.429201 0.704710 O\n0.622499 0.828455 0.448318 O\n0.377324 0.171685 0.551965 O\n0.620191 0.569896 0.296486 O\n0.468831 0.124666 0.784039 O\n0.413730 0.164223 0.233829 O\n0.712692 0.761039 0.036904 O\n0.709004 0.503607 0.884386 O\n0.954065 0.903125 0.630212 O\n0.746819 0.497000 0.567546 O\n0.632855 0.290849 0.411517 O\n0.965354 0.623352 0.744451 O\n0.700989 0.042513 0.922121 O\n0.803350 0.459154 0.116892 O\n0.863994 0.208242 0.549831 O\n0.957143 0.162305 0.782208 O\n0.918719 0.170815 0.099598 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.130815921728207,
"density_atomic": 0.0984765948570762,
"volume": 548.3536476700152,
"volume_molar": 6.11530157875607,
"formula_full": "Li6 V3 Fe3 P6 H6 O30",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -393.2815707,
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"energy_uncorrected": -360.8035707,
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"updated_at": "2021-11-28T01:34:39.314000Z",
"spacegroup": 1
},
{
"id": "mp-1247925",
"created_at": "2022-09-04T14:47:12.669079Z",
"structure_string": "As4 C4 S8 N4 O4 F32\n1.0\n9.517959 0.000000 0.000000\n0.000000 9.967334 -0.361124\n0.000000 -0.238496 11.414127\nAs C S N O F\n4 4 8 4 4 32\ndirect\n0.277203 0.805811 0.627056 As\n0.249630 0.349894 0.097364 As\n0.777203 0.194189 0.372944 As\n0.749630 0.650106 0.902636 As\n0.211494 0.894073 0.195950 C\n0.249547 0.278908 0.685121 C\n0.711494 0.105927 0.804050 C\n0.749547 0.721092 0.314879 C\n0.295950 0.917613 0.047230 S\n0.231704 0.687115 0.876730 S\n0.248573 0.232523 0.524987 S\n0.242536 0.435863 0.360429 S\n0.742536 0.564137 0.639571 S\n0.731704 0.312885 0.123270 S\n0.748573 0.767477 0.475013 S\n0.795950 0.082387 0.952770 S\n0.243725 0.781004 0.991180 N\n0.243942 0.386766 0.485151 N\n0.743725 0.218996 0.008820 N\n0.743942 0.613234 0.514849 N\n0.183772 0.780513 0.764164 O\n0.250144 0.314919 0.270529 O\n0.683772 0.219487 0.235836 O\n0.750144 0.685081 0.729471 O\n0.119036 0.471434 0.131557 F\n0.150126 0.928653 0.593812 F\n0.120432 0.224058 0.084935 F\n0.135252 0.352429 0.715733 F\n0.071387 0.893722 0.178310 F\n0.250025 0.778210 0.240940 F\n0.245188 0.997555 0.271203 F\n0.224195 0.711719 0.500589 F\n0.249592 0.378679 0.948672 F\n0.248590 0.163519 0.740607 F\n0.457298 0.933884 0.117130 F\n0.365547 0.350040 0.715117 F\n0.407690 0.680417 0.649418 F\n0.380405 0.226145 0.084385 F\n0.411154 0.919698 0.598187 F\n0.378763 0.472903 0.132220 F\n0.619036 0.528566 0.868443 F\n0.650126 0.071347 0.406188 F\n0.620432 0.775942 0.915065 F\n0.635252 0.647571 0.284267 F\n0.571387 0.106278 0.821690 F\n0.745188 0.002445 0.728797 F\n0.750025 0.221790 0.759060 F\n0.724195 0.288281 0.499411 F\n0.749592 0.621321 0.051328 F\n0.748590 0.836481 0.259393 F\n0.957298 0.066116 0.882870 F\n0.865547 0.649960 0.284883 F\n0.907690 0.319583 0.350582 F\n0.880405 0.773855 0.915615 F\n0.911154 0.080302 0.401813 F\n0.878763 0.527097 0.867780 F\n",
"nsites": 56,
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"elements": [
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"F"
],
"chemical_system": "As-C-F-N-O-S",
"density": 2.0445099163463185,
"density_atomic": 0.05175488952314975,
"volume": 1082.023370467276,
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"formula_full": "As4 C4 S8 N4 O4 F32",
"formula_reduced": "AsCS2NOF8",
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"energy": -295.13814016,
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"updated_at": "2021-11-28T01:37:52.920000Z",
"spacegroup": 4
},
{
"id": "mp-1199919",
"created_at": "2022-09-04T14:40:08.715520Z",
"structure_string": "K4 Mn2 P4 H4 O16 F4\n1.0\n4.659406 -0.070067 0.143985\n0.211976 8.260978 0.055709\n-0.130313 -0.012445 12.544755\nK Mn P H O F\n4 2 4 4 16 4\ndirect\n0.508068 0.603905 0.692926 K\n0.491932 0.396095 0.307074 K\n0.488525 0.104487 0.801162 K\n0.511475 0.895513 0.198838 K\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.999879 0.277087 0.094281 P\n0.000121 0.722913 0.905719 P\n0.996605 0.225005 0.588190 P\n0.003395 0.774995 0.411810 P\n0.942497 0.409285 0.465509 H\n0.057503 0.590715 0.534491 H\n0.939971 0.097903 0.969975 H\n0.060029 0.902097 0.030025 H\n0.754674 0.404922 0.104830 O\n0.245326 0.595078 0.895170 O\n0.240957 0.317228 0.010891 O\n0.759043 0.682772 0.989109 O\n0.902588 0.773239 0.796813 O\n0.097412 0.226761 0.203187 O\n0.848488 0.120830 0.039348 O\n0.151512 0.879170 0.960652 O\n0.836593 0.379959 0.530901 O\n0.163407 0.620041 0.469099 O\n0.760199 0.814936 0.494711 O\n0.239801 0.185064 0.505289 O\n0.094423 0.276129 0.696346 O\n0.905577 0.723871 0.303654 O\n0.757268 0.097321 0.600940 O\n0.242732 0.902679 0.399060 O\n0.675895 0.396321 0.885430 F\n0.324105 0.603679 0.114570 F\n0.321284 0.905225 0.616359 F\n0.678716 0.094775 0.383641 F\n",
"nsites": 34,
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"elements": [
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],
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"density": 2.4955101557829216,
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"volume_molar": 8.558666249490562,
"formula_full": "K4 Mn2 P4 H4 O16 F4",
"formula_reduced": "K2MnP2H2(O4F)2",
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"energy": -223.8347521,
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"updated_at": "2021-11-28T01:34:52.520000Z",
"spacegroup": 2
},
{
"id": "mp-1200245",
"created_at": "2022-09-04T14:39:25.058197Z",
"structure_string": "Hg2 H8 C4 S4 O16 F12\n1.0\n8.001978 0.000000 0.000000\n-0.905510 8.083997 0.000000\n-1.501507 -1.577504 9.989835\nHg H C S O F\n2 8 4 4 16 12\ndirect\n0.718561 0.737607 0.505560 Hg\n0.281439 0.262393 0.494440 Hg\n0.447623 0.757873 0.321339 H\n0.552377 0.242127 0.678661 H\n0.550055 0.943495 0.355548 H\n0.449945 0.056505 0.644452 H\n0.821785 0.524593 0.673756 H\n0.178215 0.475407 0.326244 H\n0.984988 0.658206 0.668173 H\n0.015012 0.341794 0.331827 H\n0.563826 0.292776 0.128342 C\n0.436174 0.707224 0.871658 C\n0.024234 0.842498 0.159767 C\n0.975766 0.157502 0.840233 C\n0.620459 0.299903 0.313950 S\n0.379541 0.700097 0.686050 S\n0.099636 0.791096 0.330297 S\n0.900364 0.208904 0.669703 S\n0.564542 0.822442 0.340302 O\n0.435458 0.177558 0.659698 O\n0.860331 0.645764 0.671549 O\n0.139669 0.354236 0.328451 O\n0.802343 0.291592 0.337475 O\n0.197657 0.708408 0.662525 O\n0.514047 0.153652 0.344048 O\n0.485953 0.846348 0.655952 O\n0.565898 0.457498 0.370036 O\n0.434102 0.542502 0.629964 O\n0.232240 0.681044 0.308223 O\n0.767760 0.318956 0.691777 O\n0.949232 0.700284 0.365403 O\n0.050768 0.299716 0.634597 O\n0.165927 0.952597 0.412221 O\n0.834073 0.047403 0.587779 O\n0.600600 0.149082 0.062950 F\n0.399400 0.850918 0.937050 F\n0.655503 0.423369 0.091212 F\n0.344497 0.576631 0.908788 F\n0.396169 0.302405 0.093712 F\n0.603831 0.697595 0.906288 F\n0.151417 0.936509 0.119134 F\n0.848583 0.063491 0.880866 F\n0.974126 0.701376 0.069965 F\n0.025874 0.298624 0.930035 F\n0.891239 0.930456 0.166464 F\n0.108761 0.069544 0.833536 F\n",
"nsites": 46,
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"elements": [
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"chemical_system": "C-F-H-Hg-O-S",
"density": 2.748243468258421,
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"volume": 646.2221082847851,
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"formula_full": "Hg2 H8 C4 S4 O16 F12",
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"energy": -256.05348887,
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"updated_at": "2021-11-28T01:34:35.975000Z",
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},
{
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"id": "mp-764969",
"created_at": "2022-09-04T14:46:20.375870Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.077848 0.000000 0.000000\n0.000000 10.437499 0.000000\n0.000000 0.001430 14.275628\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.249294 0.996170 0.332815 Li\n0.749253 0.996938 0.000253 Li\n0.250747 0.996938 0.000253 Li\n0.750671 0.999928 0.666536 Li\n0.249329 0.999928 0.666536 Li\n0.750706 0.996170 0.332815 Li\n0.749129 0.501077 0.499616 Li\n0.250871 0.501077 0.499616 Li\n0.751205 0.502535 0.833119 Li\n0.248795 0.502535 0.833119 Li\n0.751489 0.504363 0.167376 Li\n0.248511 0.504363 0.167376 Li\n0.000000 0.218010 0.839686 Mn\n0.000000 0.218451 0.173553 Mn\n0.500000 0.281319 0.339894 Mn\n0.500000 0.281657 0.006503 Mn\n0.000000 0.218476 0.507966 Fe\n0.500000 0.279758 0.672186 Fe\n0.000000 0.724213 0.995717 Fe\n0.000000 0.720007 0.660673 Fe\n0.000000 0.722937 0.327635 Co\n0.500000 0.777024 0.160622 Co\n0.500000 0.779882 0.494460 Co\n0.500000 0.777091 0.825606 Co\n0.500000 0.089366 0.194155 P\n0.500000 0.090574 0.860195 P\n0.500000 0.092179 0.526859 P\n0.000000 0.406658 0.692776 P\n0.000000 0.408579 0.362547 P\n0.000000 0.410647 0.027582 P\n0.500000 0.597195 0.638474 P\n0.500000 0.598739 0.971669 P\n0.500000 0.598230 0.306353 P\n0.000000 0.901715 0.139142 P\n0.000000 0.901671 0.805894 P\n0.000000 0.903575 0.473304 P\n0.000000 0.039173 0.763959 O\n0.000000 0.042145 0.432548 O\n0.000000 0.039422 0.098238 O\n0.500000 0.096228 0.419443 O\n0.500000 0.094577 0.086608 O\n0.500000 0.097120 0.752636 O\n0.702120 0.160674 0.905847 O\n0.297880 0.160674 0.905847 O\n0.701886 0.164231 0.572179 O\n0.298114 0.164231 0.572179 O\n0.702356 0.159696 0.239517 O\n0.297644 0.159696 0.239517 O\n0.202486 0.338293 0.408142 O\n0.797514 0.338293 0.408142 O\n0.203043 0.336487 0.737744 O\n0.796957 0.336487 0.737744 O\n0.201947 0.340155 0.072852 O\n0.798053 0.340155 0.072852 O\n0.000000 0.401902 0.585123 O\n0.000000 0.405117 0.920199 O\n0.000000 0.402659 0.254892 O\n0.500000 0.458843 0.598992 O\n0.500000 0.460516 0.930964 O\n0.500000 0.460266 0.264796 O\n0.000000 0.545695 0.733061 O\n0.000000 0.549578 0.067844 O\n0.000000 0.547825 0.401364 O\n0.500000 0.601376 0.746459 O\n0.500000 0.601433 0.079684 O\n0.500000 0.601551 0.414063 O\n0.703867 0.668476 0.926936 O\n0.703047 0.667605 0.592780 O\n0.704356 0.668633 0.261827 O\n0.295644 0.668633 0.261827 O\n0.296133 0.668476 0.926936 O\n0.296953 0.667605 0.592780 O\n0.203624 0.831278 0.094264 O\n0.796376 0.831278 0.094264 O\n0.203347 0.830883 0.761347 O\n0.203777 0.833221 0.428051 O\n0.796653 0.830883 0.761347 O\n0.796223 0.833221 0.428051 O\n0.000000 0.899042 0.247313 O\n0.000000 0.900353 0.581268 O\n0.000000 0.899816 0.913833 O\n0.500000 0.950501 0.233782 O\n0.500000 0.951669 0.899439 O\n0.500000 0.953947 0.567632 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.487188908250611,
"density_atomic": 0.09275509660826659,
"volume": 905.610614096581,
"volume_molar": 6.492517371237681,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.3769199000001,
"energy_per_atom": -7.528296665476192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.1529199,
"band_gap": 2.0076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0055563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.830000Z",
"spacegroup": 6
}
]
}