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{
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"results": [
{
"id": "mp-729560",
"created_at": "2022-09-04T14:47:23.371952Z",
"structure_string": "Sr40 P24 Br2 O96 F6\n1.0\n4.954719 -8.581825 0.000000\n4.954719 8.581825 0.000000\n0.000000 0.000000 29.416268\nSr P Br O F\n40 24 2 96 6\ndirect\n0.259804 0.988148 0.062612 Sr\n0.242979 0.991765 0.561644 Sr\n0.238646 0.993020 0.313421 Sr\n0.243220 0.991745 0.811693 Sr\n0.011852 0.271656 0.062612 Sr\n0.006980 0.245625 0.313421 Sr\n0.008235 0.251214 0.561644 Sr\n0.008255 0.251475 0.811693 Sr\n0.333333 0.666667 0.126433 Sr\n0.333333 0.666667 0.375170 Sr\n0.333333 0.666667 0.250850 Sr\n0.333333 0.666667 0.624744 Sr\n0.333333 0.666667 0.499312 Sr\n0.333333 0.666667 0.874722 Sr\n0.333333 0.666667 0.749136 Sr\n0.333333 0.666667 0.999426 Sr\n0.266497 0.254615 0.187232 Sr\n0.249778 0.241635 0.436470 Sr\n0.251465 0.243218 0.686688 Sr\n0.251052 0.242895 0.937055 Sr\n0.728344 0.740196 0.062612 Sr\n0.748525 0.756780 0.811693 Sr\n0.754375 0.761354 0.313421 Sr\n0.748786 0.757021 0.561644 Sr\n0.666667 0.333333 0.997697 Sr\n0.666667 0.333333 0.124466 Sr\n0.666667 0.333333 0.251960 Sr\n0.666667 0.333333 0.500021 Sr\n0.666667 0.333333 0.375320 Sr\n0.666667 0.333333 0.873721 Sr\n0.666667 0.333333 0.749649 Sr\n0.666667 0.333333 0.624157 Sr\n0.988118 0.733503 0.187232 Sr\n0.991858 0.750222 0.436470 Sr\n0.991753 0.748535 0.686688 Sr\n0.991844 0.748948 0.937055 Sr\n0.745385 0.011882 0.187232 Sr\n0.758365 0.008142 0.436470 Sr\n0.756782 0.008247 0.686688 Sr\n0.757105 0.008156 0.937055 Sr\n0.035378 0.406202 0.187641 P\n0.029653 0.398570 0.437794 P\n0.029342 0.397777 0.687606 P\n0.029624 0.397549 0.937447 P\n0.370824 0.964622 0.187641 P\n0.368917 0.970347 0.437794 P\n0.368435 0.970658 0.687606 P\n0.367925 0.970376 0.937447 P\n0.398278 0.365440 0.061749 P\n0.404410 0.373309 0.312957 P\n0.397710 0.368411 0.562565 P\n0.397713 0.368416 0.812637 P\n0.593798 0.629176 0.187641 P\n0.601430 0.631083 0.437794 P\n0.602223 0.631565 0.687606 P\n0.602451 0.632075 0.937447 P\n0.634560 0.032838 0.061749 P\n0.626691 0.031102 0.312957 P\n0.631589 0.029300 0.562565 P\n0.631584 0.029297 0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 O\n0.462601 0.882682 0.687496 O\n0.332096 0.479243 0.062795 O\n0.331202 0.480627 0.312878 O\n0.329176 0.480023 0.562818 O\n0.329253 0.480106 0.812857 O\n0.520757 0.852854 0.062795 O\n0.519373 0.850575 0.312878 O\n0.519894 0.849147 0.812857 O\n0.519977 0.849153 0.562818 O\n0.411707 0.534947 0.186537 O\n0.419361 0.536466 0.437615 O\n0.420081 0.537399 0.687496 O\n0.420372 0.537027 0.937642 O\n0.365879 0.270795 0.106451 O\n0.325342 0.249763 0.021351 O\n0.347516 0.264328 0.355171 O\n0.357426 0.270366 0.269319 O\n0.341925 0.261637 0.519816 O\n0.343827 0.262030 0.605488 O\n0.341923 0.261675 0.769865 O\n0.343837 0.262042 0.855545 O\n0.648081 0.735005 0.144643 O\n0.642129 0.731851 0.230819 O\n0.656701 0.737784 0.394998 O\n0.655343 0.737737 0.480587 O\n0.658114 0.738467 0.644882 O\n0.656116 0.737882 0.730538 O\n0.657795 0.738887 0.894723 O\n0.656126 0.738579 0.980326 O\n0.579380 0.458967 0.056355 O\n0.586214 0.469644 0.314209 O\n0.579897 0.462628 0.562484 O\n0.579885 0.462596 0.812473 O\n0.482802 0.145006 0.187277 O\n0.479802 0.150599 0.438003 O\n0.480032 0.150821 0.687806 O\n0.478760 0.150592 0.937398 O\n0.662204 0.517198 0.187277 O\n0.670797 0.520198 0.438003 O\n0.670790 0.519968 0.687806 O\n0.671832 0.521240 0.937398 O\n0.541033 0.120413 0.056355 O\n0.530356 0.116569 0.314209 O\n0.537404 0.117289 0.812473 O\n0.537372 0.117269 0.562484 O\n0.924421 0.674658 0.021351 O\n0.912940 0.642574 0.269319 O\n0.904917 0.634121 0.106451 O\n0.919752 0.658077 0.769865 O\n0.916812 0.652484 0.355171 O\n0.919712 0.658075 0.519816 O\n0.918202 0.656173 0.605488 O\n0.918206 0.656163 0.855545 O\n0.879587 0.420620 0.056355 O\n0.883431 0.413786 0.314209 O\n0.882731 0.420103 0.562484 O\n0.882711 0.420115 0.812473 O\n0.854994 0.337796 0.187277 O\n0.849401 0.329203 0.438003 O\n0.849408 0.328168 0.937398 O\n0.849179 0.329210 0.687806 O\n0.750237 0.075579 0.021351 O\n0.729205 0.095083 0.106451 O\n0.729634 0.087060 0.269319 O\n0.738363 0.080288 0.519816 O\n0.735672 0.083188 0.355171 O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Sr",
"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
"energy_per_atom": -7.48122221625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1187.05333233,
"band_gap": 4.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-1198885",
"created_at": "2022-09-04T14:47:08.591480Z",
"structure_string": "Sb16 P8 H24 C32 F160\n1.0\n14.164034 -0.000000 0.000000\n0.000000 14.547527 0.000000\n0.000000 0.000000 18.679194\nSb P H C F\n16 8 24 32 160\ndirect\n0.384308 0.481395 0.121835 Sb\n0.884308 0.018605 0.878165 Sb\n0.615692 0.981395 0.378165 Sb\n0.115692 0.518605 0.621835 Sb\n0.615692 0.518605 0.878165 Sb\n0.115692 0.981395 0.121835 Sb\n0.384308 0.018605 0.621835 Sb\n0.884308 0.481395 0.378165 Sb\n0.098903 0.523114 0.130193 Sb\n0.598903 0.976886 0.869807 Sb\n0.901097 0.023114 0.369807 Sb\n0.401097 0.476886 0.630193 Sb\n0.901097 0.476886 0.869807 Sb\n0.401097 0.023114 0.130193 Sb\n0.098903 0.976886 0.630193 Sb\n0.598903 0.523114 0.369807 Sb\n0.246903 0.209051 0.874400 P\n0.746903 0.290949 0.125600 P\n0.753097 0.709051 0.625600 P\n0.253097 0.790949 0.374400 P\n0.753097 0.790949 0.125600 P\n0.253097 0.709051 0.874400 P\n0.246903 0.290949 0.374400 P\n0.746903 0.209051 0.625600 P\n0.174664 0.063692 0.881072 H\n0.674664 0.436308 0.118928 H\n0.825336 0.563692 0.618928 H\n0.325336 0.936308 0.381072 H\n0.825336 0.936308 0.118928 H\n0.325336 0.563692 0.881072 H\n0.174664 0.436308 0.381072 H\n0.674664 0.063692 0.618928 H\n0.280779 0.063378 0.826228 H\n0.780779 0.436622 0.173772 H\n0.719221 0.563378 0.673772 H\n0.219221 0.936622 0.326228 H\n0.719221 0.936622 0.173772 H\n0.219221 0.563378 0.826228 H\n0.280779 0.436622 0.326228 H\n0.780779 0.063378 0.673772 H\n0.291200 0.066127 0.922708 H\n0.791200 0.433873 0.077292 H\n0.708800 0.566127 0.577292 H\n0.208800 0.933873 0.422708 H\n0.708800 0.933873 0.077292 H\n0.208800 0.566127 0.922708 H\n0.291200 0.433873 0.422708 H\n0.791200 0.066127 0.577292 H\n0.184717 0.260678 0.955325 C\n0.684717 0.239322 0.044675 C\n0.815283 0.760678 0.544675 C\n0.315283 0.739322 0.455325 C\n0.815283 0.739322 0.044675 C\n0.315283 0.760678 0.955325 C\n0.184717 0.239322 0.455325 C\n0.684717 0.260678 0.544675 C\n0.370970 0.259428 0.874498 C\n0.870970 0.240572 0.125502 C\n0.629030 0.759428 0.625502 C\n0.129030 0.740572 0.374498 C\n0.629030 0.740572 0.125502 C\n0.129030 0.759428 0.874498 C\n0.370970 0.240572 0.374498 C\n0.870970 0.259428 0.625502 C\n0.186109 0.257324 0.791596 C\n0.686109 0.242676 0.208404 C\n0.813891 0.757324 0.708404 C\n0.313891 0.742676 0.291596 C\n0.813891 0.742676 0.208404 C\n0.313891 0.757324 0.791596 C\n0.186109 0.242676 0.291596 C\n0.686109 0.257324 0.708404 C\n0.248261 0.087292 0.876340 C\n0.748261 0.412708 0.123660 C\n0.751739 0.587292 0.623660 C\n0.251739 0.912708 0.376340 C\n0.751739 0.912708 0.123660 C\n0.251739 0.587292 0.876340 C\n0.248261 0.412708 0.376340 C\n0.748261 0.087292 0.623660 C\n0.513100 0.443879 0.118153 F\n0.013100 0.056121 0.881847 F\n0.486900 0.943879 0.381847 F\n0.986900 0.556121 0.618153 F\n0.486900 0.556121 0.881847 F\n0.986900 0.943879 0.118153 F\n0.513100 0.056121 0.618153 F\n0.013100 0.443879 0.381847 F\n0.337410 0.364469 0.094416 F\n0.837410 0.135531 0.905584 F\n0.662590 0.864469 0.405584 F\n0.162590 0.635531 0.594416 F\n0.662590 0.635531 0.905584 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F\n0.609387 0.556484 0.468290 F\n0.109195 0.648916 0.156032 F\n0.609195 0.851084 0.843968 F\n0.890805 0.148916 0.343968 F\n0.390805 0.351084 0.656032 F\n0.890805 0.351084 0.843968 F\n0.390805 0.148916 0.156032 F\n0.109195 0.851084 0.656032 F\n0.609195 0.648916 0.343968 F\n0.091935 0.243099 0.950429 F\n0.591935 0.256901 0.049571 F\n0.908065 0.743099 0.549571 F\n0.408065 0.756901 0.450429 F\n0.908065 0.756901 0.049571 F\n0.408065 0.743099 0.950429 F\n0.091935 0.256901 0.450429 F\n0.591935 0.243099 0.549571 F\n0.220540 0.221942 0.014547 F\n0.720540 0.278058 0.985453 F\n0.779460 0.721942 0.485453 F\n0.279460 0.778058 0.514547 F\n0.779460 0.778058 0.985453 F\n0.279460 0.721942 0.014547 F\n0.220540 0.278058 0.514547 F\n0.720540 0.221942 0.485453 F\n0.199635 0.352040 0.956083 F\n0.699635 0.147960 0.043917 F\n0.800365 0.852040 0.543917 F\n0.300365 0.647960 0.456083 F\n0.800365 0.647960 0.043917 F\n0.300365 0.852040 0.956083 F\n0.199635 0.147960 0.456083 F\n0.699635 0.352040 0.543917 F\n0.412517 0.236978 0.936796 F\n0.912517 0.263022 0.063204 F\n0.587483 0.736978 0.563204 F\n0.087483 0.763022 0.436796 F\n0.587483 0.763022 0.063204 F\n0.087483 0.736978 0.936796 F\n0.412517 0.263022 0.436796 F\n0.912517 0.236978 0.563204 F\n0.366366 0.351223 0.867876 F\n0.866366 0.148777 0.132124 F\n0.633634 0.851223 0.632124 F\n0.133634 0.648777 0.367876 F\n0.633634 0.648777 0.132124 F\n0.133634 0.851223 0.867876 F\n0.366366 0.148777 0.367876 F\n0.866366 0.351223 0.632124 F\n0.419023 0.223198 0.819456 F\n0.919023 0.276802 0.180544 F\n0.580977 0.723198 0.680544 F\n0.080977 0.776802 0.319456 F\n0.580977 0.776802 0.180544 F\n0.080977 0.723198 0.819456 F\n0.419023 0.276802 0.319456 F\n0.919023 0.223198 0.680544 F\n0.191923 0.349579 0.792955 F\n0.691923 0.150421 0.207045 F\n0.808077 0.849579 0.707045 F\n0.308077 0.650421 0.292955 F\n0.808077 0.650421 0.207045 F\n0.308077 0.849579 0.792955 F\n0.191923 0.150421 0.292955 F\n0.691923 0.349579 0.707045 F\n0.230141 0.224306 0.733427 F\n0.730141 0.275694 0.266573 F\n0.769859 0.724306 0.766573 F\n0.269859 0.775694 0.233427 F\n0.769859 0.775694 0.266573 F\n0.269859 0.724306 0.733427 F\n0.230141 0.275694 0.233427 F\n0.730141 0.224306 0.766573 F\n0.095385 0.230911 0.792083 F\n0.595385 0.269089 0.207917 F\n0.904615 0.730911 0.707917 F\n0.404615 0.769089 0.292083 F\n0.904615 0.769089 0.207917 F\n0.404615 0.730911 0.792083 F\n0.095385 0.269089 0.292083 F\n0.595385 0.230911 0.707917 F\n",
"nsites": 240,
"nelements": 5,
"elements": [
"Sb",
"P",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-P-Sb",
"density": 2.435114282541371,
"density_atomic": 0.0623558173920247,
"volume": 3848.8790627367507,
"volume_molar": 9.657704785007327,
"formula_full": "Sb16 P8 H24 C32 F160",
"formula_reduced": "Sb2PH3(CF5)4",
"formula_anonymous": "AB2C3D4E20",
"energy": -1264.12939823,
"energy_per_atom": -5.267205825958333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1187.13739823,
"band_gap": 4.5874,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:55.675000Z",
"spacegroup": 61
},
{
"id": "mp-24429",
"created_at": "2022-09-04T14:40:41.797456Z",
"structure_string": "Cr8 Cu8 H144 Br40 N48\n1.0\n14.342753 0.000000 8.280792\n4.780918 13.522477 8.280792\n0.000000 0.000000 16.561584\nH N Cr Cu Br\n144 48 8 8 40\ndirect\n0.996503 0.930124 0.184344 H\n0.569876 0.315656 0.110971 H\n0.110971 0.503497 0.569876 H\n0.569876 0.110971 0.503497 H\n0.315656 0.503497 0.110971 H\n0.315656 0.110971 0.569876 H\n0.110971 0.315656 0.503497 H\n0.184344 0.996503 0.930124 H\n0.930124 0.184344 0.996503 H\n0.389029 0.996503 0.184344 H\n0.930124 0.389029 0.184344 H\n0.389029 0.930124 0.996503 H\n0.184344 0.930124 0.389029 H\n0.996503 0.184344 0.389029 H\n0.996503 0.389029 0.930124 H\n0.110971 0.569876 0.315656 H\n0.503497 0.110971 0.315656 H\n0.503497 0.569876 0.110971 H\n0.569876 0.503497 0.315656 H\n0.315656 0.569876 0.503497 H\n0.503497 0.315656 0.569876 H\n0.184344 0.389029 0.996503 H\n0.389029 0.184344 0.930124 H\n0.930124 0.996503 0.389029 H\n0.003497 0.069876 0.815656 H\n0.430124 0.684344 0.889029 H\n0.889029 0.496503 0.430124 H\n0.430124 0.889029 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H\n0.549517 0.814279 0.017786 H\n0.017786 0.118418 0.549517 H\n0.943875 0.052068 0.156005 H\n0.447932 0.343995 0.151948 H\n0.151948 0.556125 0.447932 H\n0.447932 0.151948 0.556125 H\n0.343995 0.556125 0.151948 H\n0.343995 0.151948 0.447932 H\n0.151948 0.343995 0.556125 H\n0.156005 0.943875 0.052068 H\n0.052068 0.156005 0.943875 H\n0.348052 0.943875 0.156005 H\n0.052068 0.348052 0.156005 H\n0.348052 0.052068 0.943875 H\n0.156005 0.052068 0.348052 H\n0.943875 0.156005 0.348052 H\n0.943875 0.348052 0.052068 H\n0.151948 0.447932 0.343995 H\n0.556125 0.151948 0.343995 H\n0.556125 0.447932 0.151948 H\n0.447932 0.556125 0.343995 H\n0.343995 0.447932 0.556125 H\n0.556125 0.343995 0.447932 H\n0.156005 0.348052 0.943875 H\n0.348052 0.156005 0.052068 H\n0.052068 0.943875 0.348052 H\n0.056125 0.947932 0.843995 H\n0.552068 0.656005 0.848052 H\n0.848052 0.443875 0.552068 H\n0.552068 0.848052 0.443875 H\n0.656005 0.443875 0.848052 H\n0.656005 0.848052 0.552068 H\n0.848052 0.656005 0.443875 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N\n0.550098 0.088705 0.352589 N\n0.550098 0.508608 0.088705 N\n0.508608 0.550098 0.352589 N\n0.352589 0.508608 0.550098 N\n0.550098 0.352589 0.508608 N\n0.147411 0.411295 0.949902 N\n0.411295 0.147411 0.991392 N\n0.991392 0.949902 0.411295 N\n0.050098 0.008608 0.852589 N\n0.491392 0.647411 0.911295 N\n0.911295 0.449902 0.491392 N\n0.491392 0.911295 0.449902 N\n0.647411 0.449902 0.911295 N\n0.647411 0.911295 0.491392 N\n0.911295 0.647411 0.449902 N\n0.852589 0.050098 0.008608 N\n0.008608 0.852589 0.050098 N\n0.588705 0.050098 0.852589 N\n0.008608 0.588705 0.852589 N\n0.588705 0.008608 0.050098 N\n0.852589 0.008608 0.588705 N\n0.050098 0.852589 0.588705 N\n0.050098 0.588705 0.008608 N\n0.911295 0.491392 0.647411 N\n0.449902 0.911295 0.647411 N\n0.449902 0.491392 0.911295 N\n0.491392 0.449902 0.647411 N\n0.647411 0.491392 0.449902 N\n0.449902 0.647411 0.491392 N\n0.852589 0.588705 0.050098 N\n0.588705 0.852589 0.008608 N\n0.008608 0.050098 0.588705 N\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.189206 0.189206 0.189206 Br\n0.310794 0.310794 0.567619 Br\n0.567619 0.310794 0.310794 Br\n0.310794 0.567619 0.310794 Br\n0.932381 0.189206 0.189206 Br\n0.189206 0.932381 0.189206 Br\n0.189206 0.189206 0.932381 Br\n0.310794 0.310794 0.310794 Br\n0.810794 0.810794 0.810794 Br\n0.689206 0.689206 0.432381 Br\n0.432381 0.689206 0.689206 Br\n0.689206 0.432381 0.689206 Br\n0.067619 0.810794 0.810794 Br\n0.810794 0.067619 0.810794 Br\n0.810794 0.810794 0.067619 Br\n0.689206 0.689206 0.689206 Br\n0.750000 0.093918 0.406082 Br\n0.406082 0.093918 0.250000 Br\n0.250000 0.750000 0.406082 Br\n0.406082 0.250000 0.750000 Br\n0.093918 0.750000 0.250000 Br\n0.093918 0.250000 0.406082 Br\n0.250000 0.093918 0.750000 Br\n0.406082 0.750000 0.093918 Br\n0.093918 0.406082 0.750000 Br\n0.750000 0.406082 0.250000 Br\n0.750000 0.250000 0.093918 Br\n0.250000 0.406082 0.093918 Br\n0.250000 0.906082 0.593918 Br\n0.593918 0.906082 0.750000 Br\n0.750000 0.250000 0.593918 Br\n0.593918 0.750000 0.250000 Br\n0.906082 0.250000 0.750000 Br\n0.906082 0.750000 0.593918 Br\n0.750000 0.906082 0.250000 Br\n0.593918 0.250000 0.906082 Br\n0.906082 0.593918 0.250000 Br\n0.250000 0.593918 0.750000 Br\n0.250000 0.750000 0.906082 Br\n0.750000 0.593918 0.906082 Br\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cr",
"Cu",
"Br"
],
"chemical_system": "Br-Cr-Cu-H-N",
"density": 2.5527376122849383,
"density_atomic": 0.07720777523801671,
"volume": 3212.1117236633713,
"volume_molar": 7.799914893849615,
"formula_full": "Cr8 Cu8 H144 Br40 N48",
"formula_reduced": "CrCuH18Br5N6",
"formula_anonymous": "ABC5D6E18",
"energy": -1227.3018318400002,
"energy_per_atom": -4.948797709032259,
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"energy_uncorrected": -1188.61383184,
"band_gap": 0.2672,
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"total_magnetization": 16.0000898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 228
},
{
"id": "mp-667374",
"created_at": "2022-09-04T14:47:40.842838Z",
"structure_string": "Na24 Al24 Si24 O96\n1.0\n5.050179 -8.747167 0.000000\n5.050179 8.747167 0.000000\n0.000000 0.000000 25.070055\nNa Al Si O\n24 24 24 96\ndirect\n0.020736 0.564693 0.035735 Na\n0.526513 0.557991 0.530270 Na\n0.442471 0.960463 0.519644 Na\n0.004444 0.014984 0.028018 Na\n0.435307 0.456043 0.369069 Na\n0.517992 0.557529 0.186311 Na\n0.442009 0.968522 0.863603 Na\n0.979264 0.435307 0.535735 Na\n0.031478 0.473487 0.196936 Na\n0.039537 0.482008 0.852978 Na\n0.557991 0.031478 0.363603 Na\n0.968522 0.526513 0.696936 Na\n0.543957 0.979264 0.702402 Na\n0.456043 0.020736 0.202402 Na\n0.995556 0.985016 0.528018 Na\n0.557529 0.039537 0.019644 Na\n0.482008 0.442471 0.686311 Na\n0.960463 0.517992 0.352978 Na\n0.989460 0.004444 0.194684 Na\n0.010540 0.995556 0.694684 Na\n0.014984 0.010540 0.861351 Na\n0.564693 0.543957 0.869069 Na\n0.985016 0.989460 0.361351 Na\n0.473487 0.442009 0.030270 Na\n0.635301 0.880849 0.258504 Al\n0.707936 0.896851 0.928756 Al\n0.771308 0.673228 0.753237 Al\n0.901920 0.228692 0.419904 Al\n0.880849 0.245548 0.091837 Al\n0.644748 0.314266 0.923918 Al\n0.673228 0.901920 0.586571 Al\n0.669517 0.355252 0.590584 Al\n0.098080 0.771308 0.919904 Al\n0.355252 0.685734 0.423918 Al\n0.188915 0.292064 0.595423 Al\n0.292064 0.103149 0.428756 Al\n0.119151 0.754452 0.591837 Al\n0.103149 0.811085 0.262090 Al\n0.685734 0.330483 0.257251 Al\n0.896851 0.188915 0.762090 Al\n0.811085 0.707936 0.095423 Al\n0.228692 0.326772 0.253237 Al\n0.330483 0.644748 0.090584 Al\n0.326772 0.098080 0.086571 Al\n0.245548 0.364699 0.925170 Al\n0.314266 0.669517 0.757251 Al\n0.754452 0.635301 0.425170 Al\n0.364699 0.119151 0.758504 Al\n0.778220 0.644532 0.969192 Si\n0.338442 0.636296 0.629390 Si\n0.297854 0.661558 0.296056 Si\n0.676100 0.912549 0.131809 Si\n0.912549 0.236449 0.965142 Si\n0.696431 0.898467 0.461296 Si\n0.101533 0.797964 0.794629 Si\n0.323900 0.087451 0.631809 Si\n0.303569 0.101533 0.961296 Si\n0.236449 0.323900 0.798475 Si\n0.355468 0.133687 0.302525 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0.761964 O\n0.004820 0.756375 0.091576 O\n0.622502 0.444373 0.441762 O\n0.669814 0.960966 0.193851 O\n0.820527 0.355066 0.626343 O\n0.319265 0.464910 0.626537 O\n0.942790 0.246321 0.695083 O\n0.808493 0.862742 0.127412 O\n0.722719 0.687243 0.686796 O\n0.516888 0.248799 0.091377 O\n0.230981 0.741692 0.449367 O\n0.248799 0.731911 0.924710 O\n0.483112 0.751201 0.591377 O\n0.698636 0.322642 0.524079 O\n0.731911 0.483112 0.758044 O\n0.555627 0.178129 0.775095 O\n0.721607 0.058358 0.092157 O\n0.537124 0.851477 0.429739 O\n0.687243 0.964524 0.520129 O\n0.862742 0.054249 0.960745 O\n0.685646 0.537124 0.596406 O\n0.291152 0.330186 0.860518 O\n0.268089 0.516888 0.258044 O\n0.972301 0.727221 0.636542 O\n0.644934 0.465461 0.959676 O\n0.322642 0.624006 0.357412 O\n0.148523 0.685646 0.763073 O\n0.754919 0.027699 0.303208 O\n0.054249 0.191507 0.794079 O\n0.314354 0.462876 0.096406 O\n0.663249 0.721607 0.258823 O\n0.756375 0.751555 0.924910 O\n0.696469 0.942790 0.861750 O\n0.708848 0.669814 0.360518 O\n0.995180 0.243625 0.591576 O\n0.821871 0.377498 0.108428 O\n0.941642 0.663249 0.425490 O\n0.534539 0.179473 0.293010 O\n0.510711 0.769019 0.116034 O\n0.145645 0.680735 0.293204 O\n0.027699 0.272779 0.136542 O\n0.842581 0.033264 0.428630 O\n0.330186 0.039034 0.693851 O\n0.741692 0.510711 0.282701 O\n0.465461 0.820527 0.793010 O\n0.341637 0.288477 0.297079 O\n0.190682 0.157419 0.095297 O\n0.462876 0.148523 0.929739 O\n0.680735 0.535090 0.126537 O\n0.058358 0.336751 0.925490 O\n0.489289 0.230981 0.616034 O\n0.769019 0.258308 0.949367 O\n0.033264 0.190682 0.261964 O\n0.057210 0.753679 0.195083 O\n0.964524 0.277281 0.353463 O\n0.336751 0.278393 0.758823 O\n0.751555 0.995180 0.758243 O\n0.303531 0.057210 0.361750 O\n0.157419 0.966736 0.928630 O\n0.272779 0.245081 0.969875 O\n0.258308 0.489289 0.782701 O\n0.137258 0.945751 0.460745 O\n0.179473 0.644934 0.126343 O\n0.248445 0.004820 0.258243 O\n0.711523 0.053160 0.630413 O\n0.377498 0.555627 0.941762 O\n0.035476 0.722719 0.853463 O\n0.039034 0.708848 0.527185 O\n0.301364 0.677358 0.024079 O\n0.243625 0.248445 0.424910 O\n0.960966 0.291152 0.027185 O\n0.727221 0.754919 0.469875 O\n0.191507 0.137258 0.627412 O\n0.946840 0.658363 0.963746 O\n0.278393 0.941642 0.592157 O\n0.753679 0.696469 0.028417 O\n0.751201 0.268089 0.424710 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.5559689943673964,
"density_atomic": 0.07584899129929608,
"volume": 2214.9272801411553,
"volume_molar": 7.939645151294042,
"formula_full": "Na24 Al24 Si24 O96",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1254.82347304,
"energy_per_atom": -7.469187339523809,
"energy_above_hull": null,
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"energy_uncorrected": -1188.87147304,
"band_gap": 4.4334,
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"is_magnetic": false,
"total_magnetization": 0.0015028,
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"updated_at": "2021-11-28T01:38:20.397000Z",
"spacegroup": 169
},
{
"id": "mp-680426",
"created_at": "2022-09-04T14:42:47.929157Z",
"structure_string": "Pu62 Pt40\n1.0\n10.830047 0.000000 -3.133759\n-0.906778 10.792019 -3.133759\n0.000883 0.000960 20.283863\nPu Pt\n62 40\ndirect\n0.166348 0.666348 0.332695 Pu\n0.436893 0.125018 0.424855 Pu\n0.987963 0.299838 0.424855 Pu\n0.563107 0.874982 0.575145 Pu\n0.660058 0.839942 1.000000 Pu\n0.058071 0.356212 0.274082 Pu\n0.356212 0.216011 0.274082 Pu\n0.922239 0.422239 0.844478 Pu\n0.374982 0.063107 0.575145 Pu\n0.849574 0.117798 0.100527 Pu\n0.650426 0.517271 0.899473 Pu\n0.982729 0.849574 0.100527 Pu\n0.799838 0.487963 0.424855 Pu\n0.512037 0.374982 0.575145 Pu\n0.874982 0.012037 0.575145 Pu\n0.558071 0.417869 0.274082 Pu\n0.617798 0.349574 0.100527 Pu\n0.249047 0.382202 0.899473 Pu\n0.941929 0.643788 0.725918 Pu\n0.517271 0.249047 0.899473 Pu\n0.216011 0.917869 0.274082 Pu\n0.716011 0.856212 0.274082 Pu\n0.783989 0.082131 0.725918 Pu\n0.125018 0.987963 0.424855 Pu\n0.012037 0.700162 0.575145 Pu\n0.417869 0.716011 0.274082 Pu\n0.749047 0.017271 0.899473 Pu\n0.487963 0.625018 0.424855 Pu\n0.200162 0.512037 0.575145 Pu\n0.643788 0.783989 0.725918 Pu\n0.856212 0.558071 0.274082 Pu\n0.333652 0.833652 0.667305 Pu\n0.299838 0.436893 0.424855 Pu\n0.482729 0.750953 0.100527 Pu\n0.382202 0.650426 0.899473 Pu\n0.250000 0.750000 0.500000 Pu\n0.441929 0.582131 0.725918 Pu\n0.750953 0.617798 0.100527 Pu\n0.150426 0.882202 0.899473 Pu\n0.422239 0.922239 0.844478 Pu\n0.577761 0.077761 0.155522 Pu\n0.017271 0.150426 0.899473 Pu\n0.582131 0.283989 0.725918 Pu\n0.143788 0.441929 0.725918 Pu\n0.666348 0.166348 0.332695 Pu\n0.917869 0.058071 0.274082 Pu\n0.750000 0.250000 0.500000 Pu\n0.283989 0.143788 0.725918 Pu\n0.117798 0.250953 0.100527 Pu\n0.936893 0.799838 0.424855 Pu\n0.250953 0.982729 0.100527 Pu\n0.882202 0.749047 0.899473 Pu\n0.839942 0.339942 1.000000 Pu\n0.833652 0.333652 0.667305 Pu\n0.349574 0.482729 0.100527 Pu\n0.160058 0.660058 0.000000 Pu\n0.082131 0.941929 0.725918 Pu\n0.077761 0.577761 0.155522 Pu\n0.063107 0.200162 0.575145 Pu\n0.339942 0.160058 0.000000 Pu\n0.625018 0.936893 0.424855 Pu\n0.700162 0.563107 0.575145 Pu\n0.403728 0.903728 0.000000 Pt\n0.392419 0.253986 0.146405 Pt\n0.177147 0.177147 0.354294 Pt\n0.607581 0.746014 0.853595 Pt\n0.967160 0.784395 0.251555 Pt\n0.892419 0.392419 0.146405 Pt\n0.596272 0.096272 1.000000 Pt\n0.467160 0.967160 0.251555 Pt\n0.284395 0.467160 0.251555 Pt\n0.032840 0.215605 0.748445 Pt\n0.677147 0.677147 0.354294 Pt\n0.107581 0.607581 0.853595 Pt\n0.715605 0.532840 0.748445 Pt\n0.322853 0.322853 0.645706 Pt\n0.096272 0.403728 0.000000 Pt\n0.899246 0.899246 0.798492 Pt\n0.753986 0.892419 0.146405 Pt\n0.444512 0.633941 0.578453 Pt\n0.600754 0.600754 0.201508 Pt\n0.253986 0.753986 0.146405 Pt\n0.555488 0.366059 0.421547 Pt\n0.366059 0.866059 0.421547 Pt\n0.399246 0.399246 0.798492 Pt\n0.944512 0.444512 0.578453 Pt\n0.100754 0.100754 0.201508 Pt\n0.246014 0.107581 0.853595 Pt\n0.903728 0.596272 1.000000 Pt\n0.750000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.133941 0.944512 0.578453 Pt\n0.746014 0.246014 0.853595 Pt\n0.532840 0.032840 0.748445 Pt\n0.215605 0.715605 0.748445 Pt\n0.784395 0.284395 0.251555 Pt\n0.866059 0.055488 0.421547 Pt\n0.000000 0.000000 0.000000 Pt\n0.633941 0.133941 0.578453 Pt\n0.055488 0.555488 0.421547 Pt\n0.822853 0.822853 0.645706 Pt\n0.250000 0.250000 0.500000 Pt\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.061394892052267,
"density_atomic": 0.04302337955220086,
"volume": 2370.8039921931745,
"volume_molar": 13.997367995448274,
"formula_full": "Pu62 Pt40",
"formula_reduced": "Pu31Pt20",
"formula_anonymous": "A20B31",
"energy": -1190.69494413,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1190.69494413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.4688699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.319000Z",
"spacegroup": 140
},
{
"id": "mp-1195127",
"created_at": "2022-09-04T14:46:29.504303Z",
"structure_string": "Ba12 Zn12 B42 Pb6 O93\n1.0\n3.592499 -6.222392 0.000000\n3.592499 6.222392 0.000000\n0.000000 0.000000 47.828570\nBa Zn B Pb O\n12 12 42 6 93\ndirect\n0.076661 0.240963 0.222893 Ba\n0.759037 0.835698 0.889560 Ba\n0.164302 0.923339 0.556227 Ba\n0.730972 0.812911 0.358781 Ba\n0.187089 0.918061 0.025448 Ba\n0.081939 0.269028 0.692115 Ba\n0.487056 0.238347 0.412973 Ba\n0.761653 0.248709 0.079639 Ba\n0.751291 0.512944 0.746306 Ba\n0.410093 0.814182 0.276340 Ba\n0.185818 0.595911 0.943007 Ba\n0.404089 0.589907 0.609673 Ba\n0.400816 0.144986 0.334427 Zn\n0.855014 0.255829 0.001094 Zn\n0.744171 0.599184 0.667760 Zn\n0.814564 0.902366 0.432015 Zn\n0.097634 0.912199 0.098681 Zn\n0.087801 0.185436 0.765348 Zn\n0.397441 0.889197 0.202798 Zn\n0.110803 0.508244 0.869465 Zn\n0.491756 0.602559 0.536132 Zn\n0.075049 0.144185 0.300715 Zn\n0.855815 0.930864 0.967382 Zn\n0.069136 0.924951 0.634049 Zn\n0.679956 0.730015 0.219462 B\n0.269985 0.949941 0.886128 B\n0.050059 0.320044 0.552795 B\n0.781407 0.676460 0.286368 B\n0.323540 0.104947 0.953034 B\n0.895053 0.218593 0.619701 B\n0.105596 0.288380 0.360599 B\n0.711620 0.817216 0.027266 B\n0.182784 0.894404 0.693932 B\n0.107251 0.333870 0.415330 B\n0.666130 0.773381 0.081996 B\n0.226619 0.892749 0.748663 B\n0.513638 0.290016 0.273859 B\n0.709984 0.223622 0.940525 B\n0.776378 0.486362 0.607192 B\n0.947829 0.614553 0.221697 B\n0.385447 0.333276 0.888364 B\n0.666724 0.052171 0.555031 B\n0.223200 0.674989 0.348202 B\n0.325011 0.548211 0.014868 B\n0.451789 0.776800 0.681535 B\n0.377448 0.733535 0.414734 B\n0.266465 0.643913 0.081401 B\n0.356087 0.622552 0.748068 B\n0.993947 0.619812 0.413835 B\n0.380188 0.374136 0.080502 B\n0.625864 0.006053 0.747169 B\n0.550410 0.329812 0.219286 B\n0.670188 0.220598 0.885953 B\n0.779402 0.449590 0.552620 B\n0.908933 0.418196 0.282037 B\n0.581804 0.490738 0.948703 B\n0.509262 0.091067 0.615370 B\n0.388545 0.040961 0.482755 B\n0.959039 0.347584 0.149422 B\n0.652416 0.611455 0.816089 B\n0.839153 0.417229 0.353316 B\n0.582771 0.421924 0.019983 B\n0.578076 0.160847 0.686650 B\n0.213963 0.758742 0.148921 B\n0.241258 0.455221 0.815587 B\n0.544779 0.786037 0.482254 B\n0.134973 0.240487 0.485064 Pb\n0.759513 0.894486 0.151731 Pb\n0.105514 0.865027 0.818397 Pb\n0.848710 0.560662 0.485965 Pb\n0.439338 0.288048 0.152632 Pb\n0.711952 0.151290 0.819299 Pb\n0.884524 0.254607 0.354012 O\n0.745393 0.629917 0.020678 O\n0.370083 0.115476 0.687345 O\n0.155640 0.662102 0.224200 O\n0.337898 0.493538 0.890867 O\n0.506462 0.844360 0.557533 O\n0.831722 0.665393 0.413396 O\n0.334607 0.166329 0.080063 O\n0.833671 0.168278 0.746729 O\n0.440121 0.220987 0.244983 O\n0.779013 0.219134 0.911650 O\n0.780866 0.559879 0.578317 O\n0.067855 0.182553 0.438365 O\n0.817447 0.885302 0.105032 O\n0.114698 0.932145 0.771698 O\n0.432321 0.175483 0.196442 O\n0.824517 0.256837 0.863109 O\n0.743163 0.567679 0.529776 O\n0.634861 0.384136 0.355121 O\n0.615864 0.250725 0.021788 O\n0.749275 0.365139 0.688454 O\n0.109379 0.222543 0.389693 O\n0.777457 0.886837 0.056359 O\n0.113163 0.890621 0.723026 O\n0.579570 0.900255 0.410238 O\n0.099745 0.679315 0.076905 O\n0.320685 0.420430 0.743572 O\n0.785646 0.403513 0.219034 O\n0.596487 0.382132 0.885701 O\n0.617868 0.214354 0.552368 O\n0.646575 0.899942 0.222113 O\n0.100058 0.746632 0.888779 O\n0.253368 0.353425 0.555446 O\n0.081284 0.386486 0.280749 O\n0.613514 0.694798 0.947415 O\n0.305202 0.918716 0.614082 O\n0.386699 0.865531 0.338708 O\n0.134469 0.521167 0.005374 O\n0.478833 0.613301 0.672041 O\n0.328507 0.526810 0.420195 O\n0.473190 0.801697 0.086862 O\n0.198303 0.671493 0.753529 O\n0.578266 0.520410 0.278284 O\n0.479590 0.057856 0.944950 O\n0.942144 0.421734 0.611617 O\n0.129351 0.142059 0.341909 O\n0.857941 0.987293 0.008576 O\n0.012707 0.870649 0.675243 O\n0.346039 0.145833 0.292979 O\n0.854167 0.200206 0.959646 O\n0.799794 0.653961 0.626313 O\n0.896478 0.779914 0.221805 O\n0.220086 0.116564 0.888472 O\n0.883436 0.103522 0.555139 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O\n0.271054 0.517983 0.355495 O\n0.482017 0.753071 0.022161 O\n0.246929 0.728946 0.688828 O\n0.532623 0.969890 0.475760 O\n0.030110 0.562732 0.142426 O\n0.437268 0.467377 0.809093 O\n",
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"elements": [
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],
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"density": 4.362770521112034,
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"updated_at": "2021-11-28T01:37:40.867000Z",
"spacegroup": 145
},
{
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"created_at": "2022-09-04T14:39:49.476357Z",
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"elements": [
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"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
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"volume_molar": 5.378802717456358,
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"formation_energy": null,
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"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:40:33.827592Z",
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