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{
"id": "mp-606304",
"created_at": "2022-09-04T14:48:19.086824Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.269857 0.000000 0.000000\n0.000000 7.435842 0.000000\n0.000000 5.504888 13.615613\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.033290 0.991545 0.748861 H\n0.227494 0.490351 0.303491 H\n0.164098 0.496445 0.624867 H\n0.466710 0.991545 0.248861 H\n0.599390 0.891964 0.661090 H\n0.835902 0.503555 0.375133 H\n0.138393 0.904037 0.863399 H\n0.772506 0.509649 0.696509 H\n0.400610 0.108036 0.338910 H\n0.310854 0.408095 0.354499 H\n0.810854 0.591905 0.145501 H\n0.839091 0.768867 0.788935 H\n0.533290 0.008455 0.751139 H\n0.861607 0.095963 0.136601 H\n0.727494 0.509649 0.196509 H\n0.099390 0.108036 0.838910 H\n0.787404 0.941527 0.400484 H\n0.339091 0.231133 0.711065 H\n0.212596 0.058473 0.599516 H\n0.272506 0.490351 0.803491 H\n0.966710 0.008455 0.251139 H\n0.664098 0.503555 0.875133 H\n0.287404 0.058473 0.099516 H\n0.689146 0.591905 0.645501 H\n0.335902 0.496445 0.124867 H\n0.160909 0.231133 0.211065 H\n0.638393 0.095963 0.636601 H\n0.900610 0.891964 0.161090 H\n0.660909 0.768867 0.288935 H\n0.712596 0.941527 0.900484 H\n0.189146 0.408095 0.854499 H\n0.361607 0.904037 0.363399 H\n0.887790 0.460540 0.426207 C\n0.641491 0.863304 0.151352 C\n0.858509 0.863304 0.651352 C\n0.358509 0.136696 0.848648 C\n0.387790 0.539460 0.073793 C\n0.112210 0.539460 0.573793 C\n0.141491 0.136696 0.348648 C\n0.612210 0.460540 0.926207 C\n0.650219 0.280895 0.418540 S\n0.748032 0.995984 0.313837 S\n0.349781 0.719105 0.581460 S\n0.849781 0.280895 0.918540 S\n0.248032 0.004016 0.186163 S\n0.251968 0.004016 0.686163 S\n0.150219 0.719105 0.081460 S\n0.751968 0.995984 0.813837 S\n0.801613 0.780423 0.848301 N\n0.198387 0.219577 0.151699 N\n0.698387 0.780423 0.348301 N\n0.301613 0.219577 0.651699 N\n0.248277 0.382302 0.857620 O\n0.028919 0.391544 0.789143 O\n0.585659 0.028391 0.647981 O\n0.751723 0.617698 0.142380 O\n0.272370 0.730786 0.637720 O\n0.596729 0.446538 0.360419 O\n0.096729 0.553462 0.139581 O\n0.069883 0.311212 0.869062 O\n0.695509 0.661919 0.433777 O\n0.772370 0.269214 0.862280 O\n0.727630 0.269214 0.362280 O\n0.227630 0.730786 0.137720 O\n0.748277 0.617698 0.642380 O\n0.403271 0.553462 0.639581 O\n0.085659 0.971609 0.852019 O\n0.971081 0.608456 0.210857 O\n0.898114 0.088724 0.933973 O\n0.304491 0.338081 0.566223 O\n0.601886 0.088724 0.433973 O\n0.251723 0.382302 0.357620 O\n0.398114 0.911276 0.566027 O\n0.430117 0.311212 0.369062 O\n0.804491 0.661919 0.933777 O\n0.471081 0.391544 0.289143 O\n0.101886 0.911276 0.066027 O\n0.914341 0.028391 0.147981 O\n0.903271 0.446538 0.860419 O\n0.569883 0.688788 0.630938 O\n0.930117 0.688788 0.130938 O\n0.528919 0.608456 0.710857 O\n0.414341 0.971609 0.352019 O\n0.195509 0.338081 0.066223 O\n0.555575 0.604539 0.904697 F\n0.993619 0.004168 0.698163 F\n0.575947 0.299900 0.921395 F\n0.137963 0.579950 0.480468 F\n0.679369 0.029235 0.099941 F\n0.075947 0.700100 0.578605 F\n0.320631 0.970765 0.900059 F\n0.493619 0.995832 0.801837 F\n0.637963 0.420050 0.019532 F\n0.444425 0.395461 0.095303 F\n0.006381 0.995832 0.301837 F\n0.055575 0.395461 0.595303 F\n0.900945 0.817533 0.587608 F\n0.099055 0.182467 0.412392 F\n0.424053 0.700100 0.078605 F\n0.179369 0.970765 0.400059 F\n0.820631 0.029235 0.599941 F\n0.506381 0.004168 0.198163 F\n0.944425 0.604539 0.404697 F\n0.362037 0.579950 0.980468 F\n0.400945 0.182467 0.912392 F\n0.862037 0.420050 0.519532 F\n0.599055 0.817533 0.087608 F\n0.924053 0.299900 0.421395 F\n",
"nsites": 110,
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"elements": [
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"N",
"O",
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],
"chemical_system": "C-F-H-Mg-N-O-S",
"density": 1.4692252501552048,
"density_atomic": 0.06677925925468403,
"volume": 1647.2180318814242,
"volume_molar": 9.017980773091004,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -576.49218729,
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"updated_at": "2021-11-28T01:38:49.477000Z",
"spacegroup": 14
},
{
"id": "mp-698303",
"created_at": "2022-09-04T14:48:10.644964Z",
"structure_string": "Mn2 P4 H72 C24 N12 Cl4 O4\n1.0\n4.173486 11.955883 0.000000\n-4.173486 11.955883 0.000000\n0.000000 9.796676 12.744268\nMn P H C N Cl O\n2 4 72 24 12 4 4\ndirect\n0.699443 0.300557 0.750000 Mn\n0.300557 0.699443 0.250000 Mn\n0.336084 0.462926 0.955848 P\n0.537074 0.663916 0.544152 P\n0.663916 0.537074 0.044152 P\n0.462926 0.336084 0.455848 P\n0.212135 0.849858 0.916887 H\n0.150142 0.787865 0.583113 H\n0.787865 0.150142 0.083113 H\n0.849858 0.212135 0.416887 H\n0.415182 0.628358 0.932835 H\n0.371642 0.584818 0.567165 H\n0.584818 0.371642 0.067165 H\n0.628358 0.415182 0.432835 H\n0.242944 0.710963 0.045751 H\n0.289037 0.757056 0.454249 H\n0.757056 0.289037 0.954249 H\n0.710963 0.242944 0.545751 H\n0.960694 0.787544 0.075440 H\n0.212456 0.039306 0.424560 H\n0.039306 0.212456 0.924560 H\n0.787544 0.960694 0.575440 H\n0.966174 0.756974 0.976523 H\n0.243026 0.033826 0.523477 H\n0.033826 0.243026 0.023477 H\n0.756974 0.966174 0.476523 H\n0.962115 0.919843 0.944458 H\n0.080157 0.037885 0.555542 H\n0.037885 0.080157 0.055542 H\n0.919843 0.962115 0.444458 H\n0.298236 0.501916 0.759794 H\n0.498084 0.701764 0.740206 H\n0.701764 0.498084 0.240206 H\n0.501916 0.298236 0.259794 H\n0.171282 0.692599 0.795294 H\n0.307401 0.828718 0.704706 H\n0.828718 0.307401 0.204706 H\n0.692599 0.171282 0.295294 H\n0.067850 0.630378 0.820123 H\n0.369622 0.932150 0.679877 H\n0.932150 0.369622 0.179877 H\n0.630378 0.067850 0.320123 H\n0.140067 0.361946 0.952302 H\n0.638054 0.859933 0.547698 H\n0.859933 0.638054 0.047698 H\n0.361946 0.140067 0.452302 H\n0.260952 0.251584 0.039785 H\n0.748416 0.739048 0.460215 H\n0.739048 0.748416 0.960215 H\n0.251584 0.260952 0.539785 H\n0.373193 0.224953 0.908559 H\n0.775047 0.626807 0.591441 H\n0.626807 0.775047 0.091441 H\n0.224953 0.373193 0.408559 H\n0.181395 0.311389 0.193609 H\n0.688611 0.818605 0.306391 H\n0.818605 0.688611 0.806391 H\n0.311389 0.181395 0.693609 H\n0.128372 0.509437 0.157772 H\n0.490563 0.871628 0.342228 H\n0.871628 0.490563 0.842228 H\n0.509437 0.128372 0.657772 H\n0.286475 0.314552 0.231614 H\n0.685448 0.713525 0.268386 H\n0.713525 0.685448 0.768386 H\n0.314552 0.286475 0.731614 H\n0.587858 0.089227 0.140591 H\n0.910773 0.412142 0.359409 H\n0.412142 0.910773 0.859409 H\n0.089227 0.587858 0.640591 H\n0.627439 0.112922 0.007311 H\n0.887078 0.372561 0.492689 H\n0.372561 0.887078 0.992689 H\n0.112922 0.627439 0.507311 H\n0.498046 0.059686 0.109881 H\n0.940314 0.501954 0.390119 H\n0.501954 0.940314 0.890119 H\n0.059686 0.498046 0.609881 H\n0.273134 0.714970 0.965047 C\n0.285030 0.726866 0.534953 C\n0.726866 0.285030 0.034953 C\n0.714970 0.273134 0.465047 C\n0.013094 0.787392 0.991813 C\n0.212608 0.986906 0.508187 C\n0.986906 0.212608 0.008187 C\n0.787392 0.013094 0.491813 C\n0.189216 0.579866 0.818796 C\n0.420134 0.810784 0.681204 C\n0.810784 0.420134 0.181204 C\n0.579866 0.189216 0.318796 C\n0.252654 0.318930 0.957760 C\n0.681070 0.747346 0.542240 C\n0.747346 0.681070 0.042240 C\n0.318930 0.252654 0.457760 C\n0.235000 0.367051 0.168205 C\n0.632949 0.765000 0.331795 C\n0.765000 0.632949 0.831795 C\n0.367051 0.235000 0.668205 C\n0.530157 0.136171 0.082805 C\n0.863829 0.469843 0.417195 C\n0.469843 0.863829 0.917195 C\n0.136171 0.530157 0.582805 C\n0.204081 0.664138 0.961752 N\n0.335862 0.795919 0.538248 N\n0.795919 0.335862 0.038248 N\n0.664138 0.204081 0.461752 N\n0.223717 0.473809 0.923529 N\n0.526191 0.776283 0.576471 N\n0.776283 0.526191 0.076471 N\n0.473809 0.223717 0.423529 N\n0.374372 0.323269 0.072215 N\n0.676731 0.625628 0.427785 N\n0.625628 0.676731 0.927785 N\n0.323269 0.374372 0.572215 N\n0.934759 0.254271 0.728135 Cl\n0.745729 0.065241 0.771865 Cl\n0.065241 0.745729 0.271865 Cl\n0.254271 0.934759 0.228135 Cl\n0.510696 0.404182 0.879988 O\n0.595818 0.489304 0.620012 O\n0.489304 0.595818 0.120012 O\n0.404182 0.510696 0.379988 O\n",
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"elements": [
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],
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"density": 1.2644991980703622,
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"volume": 1271.8195857614317,
"volume_molar": 6.277931612114946,
"formula_full": "Mn2 P4 H72 C24 N12 Cl4 O4",
"formula_reduced": "MnP2H36C12N6(ClO)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -674.7051587999999,
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"updated_at": "2021-11-28T01:38:31.748000Z",
"spacegroup": 15
},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
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],
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"density": 5.998071314732212,
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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},
{
"id": "mp-1182654",
"created_at": "2022-09-04T14:47:10.635066Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n6.337300 10.129565 0.000000\n-6.337300 10.129565 0.000000\n0.000000 1.853288 6.788464\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.730353 0.269647 0.000000 Ca\n0.269647 0.730353 0.000000 Ca\n0.240488 0.240488 0.170712 Mn\n0.759512 0.759512 0.829288 Mn\n0.793891 0.585345 0.476486 Al\n0.585345 0.793891 0.476486 Al\n0.206109 0.414655 0.523514 Al\n0.414655 0.206109 0.523514 Al\n0.983123 0.192205 0.241142 Al\n0.192205 0.983123 0.241142 Al\n0.016877 0.807795 0.758858 Al\n0.807795 0.016877 0.758858 Al\n0.046441 0.046441 0.688368 Si\n0.953559 0.953559 0.311632 Si\n0.534693 0.534693 0.606946 P\n0.465307 0.465307 0.393054 P\n0.936173 0.451676 0.793182 P\n0.451676 0.936173 0.793182 P\n0.063827 0.548324 0.206818 P\n0.548324 0.063827 0.206818 P\n0.810583 0.810583 0.099003 H\n0.189417 0.189417 0.900997 H\n0.891204 0.891204 0.240678 H\n0.108796 0.108796 0.759322 H\n0.064340 0.271788 0.262526 H\n0.271788 0.064340 0.262526 H\n0.935660 0.728212 0.737474 H\n0.728212 0.935660 0.737474 H\n0.104721 0.104721 0.083322 H\n0.895279 0.895279 0.916678 H\n0.378803 0.378803 0.533608 O\n0.621197 0.621197 0.466392 O\n0.581974 0.581974 0.988606 O\n0.418026 0.418026 0.011394 O\n0.112020 0.893079 0.760964 O\n0.893079 0.112020 0.760964 O\n0.887980 0.106921 0.239036 O\n0.106921 0.887980 0.239036 O\n0.070347 0.427856 0.693472 O\n0.427856 0.070347 0.693472 O\n0.929653 0.572144 0.306528 O\n0.572144 0.929653 0.306528 O\n0.868252 0.563736 0.898694 O\n0.563736 0.868252 0.898694 O\n0.131748 0.436264 0.101306 O\n0.436264 0.131748 0.101306 O\n0.857748 0.449384 0.645489 O\n0.449384 0.857748 0.645489 O\n0.142252 0.550616 0.354511 O\n0.550616 0.142252 0.354511 O\n0.070216 0.070216 0.443421 O\n0.929784 0.929784 0.556579 O\n0.628186 0.420020 0.714660 O\n0.420020 0.628186 0.714660 O\n0.371814 0.579980 0.285340 O\n0.579980 0.371814 0.285340 O\n0.954002 0.321232 0.943324 O\n0.321232 0.954002 0.943324 O\n0.045998 0.678768 0.056676 O\n0.678768 0.045998 0.056676 O\n0.269057 0.269057 0.428424 O\n0.730943 0.730943 0.571576 O\n0.763286 0.763286 0.090358 O\n0.236714 0.236714 0.909642 O\n0.660320 0.142954 0.874707 O\n0.142954 0.660320 0.874707 O\n0.339680 0.857046 0.125293 O\n0.857046 0.339680 0.125293 O\n0.370947 0.370947 0.930570 O\n0.629053 0.629053 0.069430 O\n",
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"elements": [
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],
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"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
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"energy": -466.44421346,
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},
{
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"volume": 1090.38771289815,
"volume_molar": 7.635428244240846,
"formula_full": "Cd2 Re4 H32 C8 S8 N16 O16",
"formula_reduced": "CdRe2H16C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8G16",
"energy": -551.2499727100001,
"energy_per_atom": -6.409883403604652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.45797271,
"band_gap": 2.0845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.052000Z",
"spacegroup": 14
}
]
}