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"results": [
{
"id": "mp-1195200",
"created_at": "2022-09-04T14:44:18.656191Z",
"structure_string": "Co2 H36 Pt3 N12 Cl12\n1.0\n7.884408 0.000000 0.000000\n0.275044 7.954429 0.000000\n1.327801 0.161132 13.099392\nCo H Pt N Cl\n2 36 3 12 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.674667 0.560373 0.829106 H\n0.325333 0.439627 0.170894 H\n0.740250 0.678267 0.918784 H\n0.259750 0.321733 0.081216 H\n0.802178 0.477385 0.909403 H\n0.197822 0.522615 0.090597 H\n0.735198 0.281064 0.033215 H\n0.264802 0.718936 0.966785 H\n0.719067 0.418820 0.125665 H\n0.280933 0.581180 0.874335 H\n0.580988 0.271194 0.128190 H\n0.419012 0.728806 0.871810 H\n0.652299 0.740949 0.074243 H\n0.347701 0.259051 0.925757 H\n0.444997 0.785828 0.088097 H\n0.555003 0.214172 0.911903 H\n0.530789 0.652846 0.167992 H\n0.469211 0.347154 0.832008 H\n0.728327 0.174243 0.554595 H\n0.271673 0.825757 0.445405 H\n0.729731 0.130995 0.433229 H\n0.270269 0.869005 0.566771 H\n0.674736 0.985230 0.519910 H\n0.325264 0.014770 0.480090 H\n0.058646 0.096711 0.674636 H\n0.941354 0.903289 0.325364 H\n0.861316 0.030293 0.682251 H\n0.138684 0.969707 0.317749 H\n0.024750 0.892999 0.678266 H\n0.975250 0.107001 0.321734 H\n0.023777 0.681266 0.523403 H\n0.976223 0.318734 0.476597 H\n0.830560 0.745349 0.569580 H\n0.169440 0.254651 0.430420 H\n0.872203 0.725879 0.446353 H\n0.127797 0.274121 0.553647 H\n0.462087 0.503706 0.661881 Pt\n0.537913 0.496294 0.338119 Pt\n0.000000 0.000000 0.000000 Pt\n0.699559 0.559970 0.904462 N\n0.300441 0.440030 0.095538 N\n0.648411 0.352810 0.079370 N\n0.351589 0.647190 0.920630 N\n0.534849 0.689052 0.091713 N\n0.465151 0.310948 0.908287 N\n0.758704 0.079763 0.501870 N\n0.241296 0.920237 0.498130 N\n0.983461 0.006561 0.649472 N\n0.016539 0.993439 0.350528 N\n0.924791 0.764095 0.510430 N\n0.075209 0.235905 0.489570 N\n0.550386 0.777354 0.679545 Cl\n0.449614 0.222646 0.320455 Cl\n0.743947 0.406520 0.654340 Cl\n0.256053 0.593480 0.345660 Cl\n0.374889 0.229643 0.649575 Cl\n0.625111 0.770357 0.350425 Cl\n0.179357 0.600793 0.675243 Cl\n0.820643 0.399207 0.324757 Cl\n0.747155 0.979735 0.924920 Cl\n0.252845 0.020265 0.075080 Cl\n0.973656 0.729105 0.066640 Cl\n0.026344 0.270895 0.933360 Cl\n",
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"elements": [
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],
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"density_atomic": 0.07911960644678569,
"volume": 821.5409924178242,
"volume_molar": 7.611439225308047,
"formula_full": "Co2 H36 Pt3 N12 Cl12",
"formula_reduced": "Co2H36Pt3(NCl)12",
"formula_anonymous": "A2B3C12D12E36",
"energy": -316.81191913,
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"band_gap": 1.7355,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.769000Z",
"spacegroup": 2
},
{
"id": "mp-728733",
"created_at": "2022-09-04T14:45:36.212933Z",
"structure_string": "Co2 H36 C8 N16 Cl8 O8\n1.0\n11.411476 0.000000 0.000000\n0.000000 6.501369 0.000000\n0.000000 3.761606 11.332814\nCo H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.788610 0.217029 0.494476 H\n0.711390 0.217029 0.994476 H\n0.211390 0.782971 0.505524 H\n0.288610 0.782971 0.005524 H\n0.895384 0.363135 0.503203 H\n0.604616 0.363135 0.003203 H\n0.104616 0.636865 0.496797 H\n0.395384 0.636865 0.996797 H\n0.709593 0.205165 0.788498 H\n0.790407 0.205165 0.288498 H\n0.290407 0.794835 0.211502 H\n0.209593 0.794835 0.711502 H\n0.823900 0.182831 0.692529 H\n0.676100 0.182831 0.192529 H\n0.176100 0.817169 0.307471 H\n0.323900 0.817169 0.807471 H\n0.006718 0.168282 0.742113 H\n0.493282 0.168282 0.242113 H\n0.993282 0.831718 0.257887 H\n0.506718 0.831718 0.757887 H\n0.267940 0.263535 0.861628 H\n0.232060 0.263535 0.361628 H\n0.732060 0.736465 0.138372 H\n0.767940 0.736465 0.638372 H\n0.193175 0.224989 0.739242 H\n0.306825 0.224989 0.239242 H\n0.806825 0.775011 0.260758 H\n0.693175 0.775011 0.760758 H\n0.157333 0.315317 0.014443 H\n0.342667 0.315317 0.514443 H\n0.842667 0.684683 0.985557 H\n0.657333 0.684683 0.485557 H\n0.000332 0.294530 0.009072 H\n0.499668 0.294530 0.509072 H\n0.999668 0.705470 0.990928 H\n0.500332 0.705470 0.490928 H\n0.875229 0.227432 0.848825 C\n0.624771 0.227432 0.348825 C\n0.124771 0.772568 0.151175 C\n0.375229 0.772568 0.651175 C\n0.089211 0.251950 0.872085 C\n0.410789 0.251950 0.372085 C\n0.910789 0.748050 0.127915 C\n0.589211 0.748050 0.627915 C\n0.797355 0.201384 0.771109 N\n0.702645 0.201384 0.271109 N\n0.202645 0.798616 0.228891 N\n0.297355 0.798616 0.728891 N\n0.991626 0.215353 0.815340 N\n0.508374 0.215353 0.315340 N\n0.008374 0.784647 0.184660 N\n0.491626 0.784647 0.684660 N\n0.191866 0.238895 0.822298 N\n0.308134 0.238895 0.322298 N\n0.808134 0.761105 0.177702 N\n0.691866 0.761105 0.677702 N\n0.081468 0.296391 0.973097 N\n0.418532 0.296391 0.473097 N\n0.918532 0.703609 0.026903 N\n0.581468 0.703609 0.526903 N\n0.999333 0.796439 0.704676 Cl\n0.500667 0.796439 0.204676 Cl\n0.000667 0.203561 0.295324 Cl\n0.499333 0.203561 0.795324 Cl\n0.138049 0.270658 0.544930 Cl\n0.361951 0.270658 0.044930 Cl\n0.861951 0.729342 0.455070 Cl\n0.638049 0.729342 0.955070 Cl\n0.868037 0.211155 0.531922 O\n0.631963 0.211155 0.031922 O\n0.131963 0.788845 0.468078 O\n0.368037 0.788845 0.968078 O\n0.849657 0.258143 0.944955 O\n0.650343 0.258143 0.444955 O\n0.150343 0.741857 0.055045 O\n0.349657 0.741857 0.555045 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.7497696814969392,
"density_atomic": 0.0927705656027807,
"volume": 840.7839220682948,
"volume_molar": 6.491434778769413,
"formula_full": "Co2 H36 C8 N16 Cl8 O8",
"formula_reduced": "CoH18C4N8(ClO)4",
"formula_anonymous": "AB4C4D4E8F18",
"energy": -459.78194364,
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"updated_at": "2021-11-28T01:37:11.970000Z",
"spacegroup": 14
},
{
"id": "mp-562903",
"created_at": "2022-09-04T14:41:06.324570Z",
"structure_string": "Co2 H36 C8 N14 O16\n1.0\n18.576895 0.000000 0.000000\n0.000000 6.317484 0.000000\n0.000000 0.209794 6.377627\nCo H C N O\n2 36 8 14 16\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.684649 0.795212 0.116338 H\n0.201838 0.853067 0.791223 H\n0.014136 0.149556 0.329661 H\n0.813945 0.754818 0.838180 H\n0.798147 0.070553 0.636708 H\n0.798162 0.146933 0.208777 H\n0.863749 0.971851 0.938726 H\n0.298162 0.853067 0.791223 H\n0.201853 0.929447 0.363292 H\n0.570574 0.181460 0.394569 H\n0.636251 0.971851 0.938726 H\n0.701838 0.146933 0.208777 H\n0.960690 0.304187 0.179633 H\n0.985864 0.850444 0.670339 H\n0.136251 0.028149 0.061274 H\n0.250000 0.668021 0.953783 H\n0.184649 0.204788 0.883662 H\n0.686055 0.754818 0.838180 H\n0.363749 0.028149 0.061274 H\n0.250000 0.708713 0.265371 H\n0.815351 0.795212 0.116338 H\n0.186055 0.245182 0.161820 H\n0.315351 0.204788 0.883662 H\n0.514136 0.850444 0.670339 H\n0.539310 0.304187 0.179633 H\n0.313945 0.245182 0.161820 H\n0.929426 0.181460 0.394569 H\n0.429426 0.818540 0.605431 H\n0.039310 0.695813 0.820367 H\n0.070574 0.818540 0.605431 H\n0.750000 0.331979 0.046217 H\n0.460690 0.695813 0.820367 H\n0.701853 0.070553 0.636708 H\n0.485864 0.149556 0.329661 H\n0.750000 0.291287 0.734629 H\n0.298147 0.929447 0.363292 H\n0.684255 0.872586 0.960157 C\n0.315745 0.127414 0.039843 C\n0.250000 0.880521 0.278964 C\n0.184255 0.127414 0.039843 C\n0.750000 0.170662 0.112562 C\n0.250000 0.829338 0.887438 C\n0.750000 0.119479 0.721036 C\n0.815745 0.872586 0.960157 C\n0.956548 0.364984 0.751267 N\n0.043452 0.635016 0.248733 N\n0.526907 0.258010 0.331181 N\n0.904074 0.624942 0.440951 N\n0.750000 0.011415 0.938209 N\n0.404074 0.375058 0.559049 N\n0.026907 0.741990 0.668819 N\n0.595926 0.624942 0.440951 N\n0.973093 0.258010 0.331181 N\n0.473093 0.741990 0.668819 N\n0.095926 0.375058 0.559049 N\n0.543452 0.364984 0.751267 N\n0.456548 0.635016 0.248733 N\n0.250000 0.988585 0.061791 N\n0.105509 0.179640 0.546437 O\n0.428350 0.522581 0.113064 O\n0.894491 0.820360 0.453563 O\n0.852656 0.506957 0.397318 O\n0.394491 0.179640 0.546437 O\n0.928350 0.477419 0.886936 O\n0.955895 0.167928 0.774668 O\n0.605509 0.820360 0.453563 O\n0.571650 0.477419 0.886936 O\n0.147344 0.493043 0.602682 O\n0.071650 0.522581 0.113064 O\n0.544105 0.167928 0.774668 O\n0.647344 0.506957 0.397318 O\n0.044105 0.832072 0.225332 O\n0.455895 0.832072 0.225332 O\n0.352656 0.493043 0.602682 O\n",
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"formula_full": "Co2 H36 C8 N14 O16",
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},
{
"id": "mp-1198099",
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"structure_string": "Co2 H36 C4 N32 O32\n1.0\n12.292783 0.000000 0.000000\n0.000000 7.072816 0.000000\n-4.959187 0.000000 12.510531\nCo H C N O\n2 36 4 32 32\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.345484 0.485193 0.592497 H\n0.654516 0.985193 0.907503 H\n0.654516 0.514807 0.407503 H\n0.345484 0.014807 0.092497 H\n0.159598 0.670665 0.205090 H\n0.840402 0.170665 0.294910 H\n0.840402 0.329335 0.794910 H\n0.159598 0.829335 0.705090 H\n0.345198 0.278400 0.533392 H\n0.654802 0.778400 0.966608 H\n0.654802 0.721600 0.466608 H\n0.345198 0.221600 0.033392 H\n0.582137 0.152376 0.472066 H\n0.417863 0.652376 0.027934 H\n0.417863 0.847624 0.527934 H\n0.582137 0.347624 0.972066 H\n0.483960 0.214722 0.361640 H\n0.516040 0.714722 0.138360 H\n0.516040 0.785278 0.638360 H\n0.483960 0.285278 0.861640 H\n0.166011 0.437827 0.439194 H\n0.833989 0.937827 0.060806 H\n0.833989 0.562173 0.560806 H\n0.166011 0.062173 0.939194 H\n0.076036 0.603920 0.281525 H\n0.923964 0.103920 0.218475 H\n0.923964 0.396080 0.718475 H\n0.076036 0.896080 0.781525 H\n0.224292 0.943955 0.477747 H\n0.775708 0.443955 0.022253 H\n0.775708 0.056045 0.522253 H\n0.224292 0.556045 0.977747 H\n0.275841 0.033708 0.397882 H\n0.724159 0.533708 0.102118 H\n0.724159 0.966292 0.602118 H\n0.275841 0.466292 0.897882 H\n0.253219 0.560292 0.350122 C\n0.746781 0.060292 0.149878 C\n0.746781 0.439708 0.649878 C\n0.253219 0.939708 0.850122 C\n0.346211 0.422870 0.523827 N\n0.653789 0.922870 0.976173 N\n0.653789 0.577130 0.476173 N\n0.346211 0.077130 0.023827 N\n0.245486 0.477216 0.437614 N\n0.754514 0.977216 0.062386 N\n0.754514 0.522784 0.562386 N\n0.245486 0.022784 0.937614 N\n0.154727 0.609205 0.271859 N\n0.845273 0.109205 0.228141 N\n0.845273 0.390795 0.728141 N\n0.154727 0.890795 0.771859 N\n0.364649 0.585489 0.353140 N\n0.635351 0.085489 0.146860 N\n0.635351 0.414511 0.646860 N\n0.364649 0.914511 0.853140 N\n0.384193 0.673252 0.271833 N\n0.615807 0.173252 0.228167 N\n0.615807 0.326748 0.728167 N\n0.384193 0.826748 0.771833 N\n0.139433 0.186607 0.098204 N\n0.860567 0.686607 0.401796 N\n0.860567 0.813393 0.901796 N\n0.139433 0.313393 0.598204 N\n0.161142 0.148722 0.203076 N\n0.838858 0.648722 0.296924 N\n0.838858 0.851278 0.796924 N\n0.161142 0.351278 0.703076 N\n0.025569 0.232605 0.036327 N\n0.974431 0.732605 0.463673 N\n0.974431 0.767395 0.963673 N\n0.025569 0.267395 0.536327 N\n0.489582 0.700862 0.285591 O\n0.510418 0.200862 0.214409 O\n0.510418 0.299138 0.714409 O\n0.489582 0.799138 0.785591 O\n0.302815 0.722836 0.187269 O\n0.697185 0.222836 0.312731 O\n0.697185 0.277164 0.812731 O\n0.302815 0.777164 0.687269 O\n0.508906 0.228335 0.439452 O\n0.491094 0.728335 0.060548 O\n0.491094 0.771665 0.560548 O\n0.508906 0.271665 0.939452 O\n0.004218 0.209076 0.938333 O\n0.995782 0.709076 0.561667 O\n0.995782 0.790924 0.061667 O\n0.004218 0.290924 0.438333 O\n0.954497 0.301702 0.072041 O\n0.045503 0.801702 0.427959 O\n0.045503 0.698298 0.927959 O\n0.954497 0.198298 0.572041 O\n0.085073 0.110598 0.240945 O\n0.914927 0.610598 0.259055 O\n0.914927 0.889402 0.759055 O\n0.085073 0.389402 0.740945 O\n0.268739 0.141927 0.260027 O\n0.731261 0.641927 0.239973 O\n0.731261 0.858073 0.739973 O\n0.268739 0.358073 0.760027 O\n0.296457 0.990655 0.472212 O\n0.703543 0.490655 0.027788 O\n0.703543 0.009345 0.527788 O\n0.296457 0.509345 0.972212 O\n",
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"formula_full": "Co2 H36 C4 N32 O32",
"formula_reduced": "CoH18C2(NO)16",
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"energy": -654.84532623,
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},
{
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"structure_string": "Co2 H30 Br4 N12 O4\n1.0\n7.037902 0.000000 0.000000\n1.281643 6.921997 0.000000\n0.733194 0.628328 11.189556\nCo H Br N O\n2 30 4 12 4\ndirect\n0.707636 0.292538 0.750129 Co\n0.292364 0.707462 0.249871 Co\n0.594462 0.980381 0.712162 H\n0.019253 0.405660 0.788294 H\n0.405538 0.019619 0.287838 H\n0.980747 0.594340 0.211706 H\n0.551190 0.272443 0.958385 H\n0.727629 0.448617 0.541686 H\n0.448810 0.727557 0.041615 H\n0.272371 0.551383 0.458314 H\n0.415003 0.165465 0.697623 H\n0.834703 0.585552 0.802366 H\n0.584997 0.834535 0.302377 H\n0.165297 0.414448 0.197634 H\n0.727862 0.400667 0.958119 H\n0.599552 0.272161 0.541879 H\n0.272138 0.599333 0.041881 H\n0.400448 0.727839 0.458121 H\n0.473694 0.076009 0.833345 H\n0.923804 0.526398 0.666711 H\n0.526306 0.923991 0.166655 H\n0.076196 0.473602 0.333289 H\n0.778884 0.160806 0.961582 H\n0.839756 0.220743 0.538760 H\n0.221116 0.839194 0.038418 H\n0.160244 0.779257 0.461240 H\n0.060539 0.112001 0.726497 H\n0.939461 0.887999 0.273503 H\n0.916342 0.969041 0.689361 H\n0.083658 0.030959 0.310639 H\n0.943984 0.995211 0.833104 H\n0.056016 0.004789 0.166896 H\n0.776658 0.809343 0.511668 Br\n0.190372 0.223170 0.988765 Br\n0.223342 0.190657 0.488332 Br\n0.809628 0.776830 0.011235 Br\n0.490786 0.509174 0.749985 N\n0.509214 0.490826 0.250015 N\n0.529447 0.107323 0.749123 N\n0.892438 0.470901 0.751035 N\n0.470553 0.892677 0.250877 N\n0.107562 0.529099 0.248965 N\n0.689936 0.280294 0.925889 N\n0.720122 0.309749 0.574153 N\n0.310064 0.719706 0.074111 N\n0.279878 0.690251 0.425847 N\n0.932006 0.067445 0.750399 N\n0.067994 0.932555 0.249601 N\n0.494609 0.649298 0.811942 O\n0.350663 0.505246 0.688011 O\n0.505391 0.350702 0.188058 O\n0.649337 0.494754 0.311989 O\n",
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"elements": [
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],
"chemical_system": "Br-Co-H-N-O",
"density": 2.131742209621545,
"density_atomic": 0.09539285954408125,
"volume": 545.1141757205704,
"volume_molar": 6.312989031655095,
"formula_full": "Co2 H30 Br4 N12 O4",
"formula_reduced": "CoH15Br2(N3O)2",
"formula_anonymous": "AB2C2D6E15",
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"energy_uncorrected": -262.03449505,
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"updated_at": "2021-11-28T01:35:25.672000Z",
"spacegroup": 2
},
{
"id": "mp-1226430",
"created_at": "2022-09-04T14:40:23.563947Z",
"structure_string": "Co2 H30 Br4 N12 O4\n1.0\n5.581334 4.612165 -0.465100\n5.581334 -4.612165 -0.465100\n0.016017 0.000000 -11.483870\nCo H Br N O\n2 30 4 12 4\ndirect\n0.712161 0.287989 0.249880 Co\n0.287989 0.712161 0.749880 Co\n0.030184 0.415892 0.277187 H\n0.586654 0.969562 0.220248 H\n0.969562 0.586654 0.720248 H\n0.415892 0.030184 0.777187 H\n0.912125 0.547860 0.171513 H\n0.454477 0.085655 0.326865 H\n0.085655 0.454477 0.826865 H\n0.547860 0.912125 0.671513 H\n0.741009 0.439704 0.035176 H\n0.562037 0.257952 0.464559 H\n0.257952 0.562037 0.964559 H\n0.439704 0.741009 0.535176 H\n0.845065 0.576679 0.310727 H\n0.424187 0.154660 0.188495 H\n0.154660 0.424187 0.688495 H\n0.576679 0.845065 0.810727 H\n0.595025 0.289143 0.038347 H\n0.712761 0.404288 0.461240 H\n0.404288 0.712761 0.961240 H\n0.289143 0.595025 0.538347 H\n0.825225 0.212080 0.029067 H\n0.790217 0.173611 0.468777 H\n0.173611 0.790217 0.968777 H\n0.212080 0.825225 0.529067 H\n0.986265 0.032363 0.171744 H\n0.032363 0.986265 0.671744 H\n0.894661 0.952479 0.298327 H\n0.952479 0.894661 0.798327 H\n0.039661 0.100155 0.299529 H\n0.100155 0.039661 0.799529 H\n0.198949 0.209637 0.479436 Br\n0.786307 0.795864 0.008680 Br\n0.795864 0.786307 0.508680 Br\n0.209637 0.198949 0.979436 Br\n0.496843 0.501552 0.249503 N\n0.501552 0.496843 0.749503 N\n0.898848 0.477205 0.251483 N\n0.524680 0.100150 0.246770 N\n0.100150 0.524680 0.746770 N\n0.477205 0.898848 0.751483 N\n0.933053 0.068303 0.253941 N\n0.068303 0.933053 0.753941 N\n0.720402 0.308653 0.067071 N\n0.692546 0.279141 0.432389 N\n0.279141 0.692546 0.932389 N\n0.308653 0.720402 0.567071 N\n0.364758 0.496210 0.187447 O\n0.501564 0.633550 0.311598 O\n0.633550 0.501564 0.811598 O\n0.496210 0.364758 0.687447 O\n",
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"elements": [
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],
"chemical_system": "Br-Co-H-N-O",
"density": 1.9656741576613306,
"density_atomic": 0.08796151710318997,
"volume": 591.1676118432272,
"volume_molar": 6.846335713986456,
"formula_full": "Co2 H30 Br4 N12 O4",
"formula_reduced": "CoH15Br2(N3O)2",
"formula_anonymous": "AB2C2D6E15",
"energy": -271.87513241,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -261.51913241,
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"updated_at": "2021-11-28T01:34:55.831000Z",
"spacegroup": 9
},
{
"id": "mp-1213835",
"created_at": "2022-09-04T14:41:01.776832Z",
"structure_string": "Co2 H2 S2 O8\n1.0\n-2.869629 -3.995886 1.702422\n-2.869629 3.995886 1.702422\n0.564713 0.000000 -7.104901\nCo H S O\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.307799 0.692201 0.750000 H\n0.692201 0.307799 0.250000 H\n0.917525 0.082475 0.750000 S\n0.082475 0.917525 0.250000 S\n0.785675 0.164180 0.904241 O\n0.214325 0.835820 0.095759 O\n0.835820 0.214325 0.595759 O\n0.164180 0.785675 0.404241 O\n0.249921 0.202345 0.888713 O\n0.750079 0.797655 0.111287 O\n0.797655 0.750079 0.611287 O\n0.202345 0.249921 0.388713 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-H-O-S",
"density": 3.3370609856105493,
"density_atomic": 0.09017332624053602,
"volume": 155.25655516638264,
"volume_molar": 6.67840592231901,
"formula_full": "Co2 H2 S2 O8",
"formula_reduced": "CoHSO4",
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"updated_at": "2021-11-28T01:34:59.638000Z",
"spacegroup": 15
}
]
}