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{
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{
"id": "mp-766469",
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"structure_string": "Li4 Mn8 P8 O32\n1.0\n5.194339 0.000000 0.000000\n0.000000 8.667054 0.000000\n0.000000 2.841890 16.798283\nLi Mn P O\n4 8 8 32\ndirect\n0.326660 0.001851 0.251303 Li\n0.673340 0.001851 0.751303 Li\n0.834868 0.610306 0.490977 Li\n0.165132 0.610306 0.990977 Li\n0.323030 0.373094 0.131381 Mn\n0.676970 0.373094 0.631381 Mn\n0.196074 0.466538 0.361210 Mn\n0.803926 0.466538 0.861210 Mn\n0.683066 0.881209 0.114983 Mn\n0.316934 0.881209 0.614983 Mn\n0.832284 0.976061 0.374323 Mn\n0.167716 0.976061 0.874323 Mn\n0.821021 0.175245 0.189469 P\n0.178979 0.175245 0.689469 P\n0.687297 0.297631 0.437247 P\n0.312703 0.297631 0.937247 P\n0.178735 0.693148 0.180141 P\n0.821265 0.693148 0.680141 P\n0.325508 0.786907 0.429244 P\n0.674492 0.786907 0.929244 P\n0.699244 0.065941 0.261293 O\n0.767302 0.094900 0.114304 O\n0.115062 0.191717 0.201779 O\n0.770527 0.125456 0.451640 O\n0.300756 0.065941 0.761293 O\n0.232698 0.094900 0.614304 O\n0.273317 0.378939 0.010208 O\n0.392192 0.296472 0.414899 O\n0.691329 0.336052 0.171661 O\n0.884938 0.191717 0.701779 O\n0.229473 0.125456 0.951640 O\n0.833371 0.393543 0.365516 O\n0.726683 0.378939 0.510208 O\n0.607808 0.296472 0.914899 O\n0.308671 0.336052 0.671661 O\n0.250625 0.570003 0.253918 O\n0.227977 0.613660 0.106696 O\n0.166629 0.393543 0.865516 O\n0.892888 0.738536 0.189432 O\n0.194535 0.622611 0.434197 O\n0.749375 0.570003 0.753918 O\n0.772023 0.613660 0.606696 O\n0.751223 0.839980 0.007929 O\n0.620266 0.773460 0.419659 O\n0.342668 0.844221 0.175558 O\n0.107112 0.738536 0.689432 O\n0.805465 0.622611 0.934197 O\n0.209983 0.903421 0.358704 O\n0.248777 0.839980 0.507929 O\n0.379734 0.773460 0.919659 O\n0.657332 0.844221 0.675558 O\n0.790017 0.903421 0.858704 O\n",
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],
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"formula_full": "Li4 Mn8 P8 O32",
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"spacegroup": 7
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{
"id": "mp-1214971",
"created_at": "2022-09-04T14:45:38.268435Z",
"structure_string": "Ag24 Ge4 S16 Cl8\n1.0\n6.485246 0.000000 0.000000\n0.000000 7.710243 0.000000\n0.000000 0.000000 23.249289\nAg Ge S Cl\n24 4 16 8\ndirect\n0.440474 0.250000 0.645062 Ag\n0.559526 0.750000 0.354938 Ag\n0.059526 0.750000 0.145062 Ag\n0.940474 0.250000 0.854938 Ag\n0.098134 0.038600 0.280953 Ag\n0.901866 0.961400 0.719047 Ag\n0.401866 0.961400 0.780953 Ag\n0.901866 0.538600 0.719047 Ag\n0.598134 0.038600 0.219047 Ag\n0.098134 0.461400 0.280953 Ag\n0.598134 0.461400 0.219047 Ag\n0.401866 0.538600 0.780953 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.008702 0.058409 0.429714 Ag\n0.991298 0.941591 0.570286 Ag\n0.491298 0.941591 0.929714 Ag\n0.991298 0.558409 0.570286 Ag\n0.508702 0.058409 0.070286 Ag\n0.008702 0.441591 0.429714 Ag\n0.508702 0.441591 0.070286 Ag\n0.491298 0.558409 0.929714 Ag\n0.011937 0.250000 0.130955 Ge\n0.988063 0.750000 0.869045 Ge\n0.488063 0.750000 0.630955 Ge\n0.511937 0.250000 0.369045 Ge\n0.321903 0.006341 0.372649 S\n0.678097 0.993659 0.627351 S\n0.178097 0.993659 0.872649 S\n0.678097 0.506341 0.627351 S\n0.821903 0.006341 0.127351 S\n0.321903 0.493659 0.372649 S\n0.821903 0.493659 0.127351 S\n0.178097 0.506341 0.872649 S\n0.227371 0.250000 0.205606 S\n0.772629 0.750000 0.794394 S\n0.272629 0.750000 0.705606 S\n0.727371 0.250000 0.294394 S\n0.195748 0.250000 0.046342 S\n0.804252 0.750000 0.953658 S\n0.304252 0.750000 0.546342 S\n0.695748 0.250000 0.453658 S\n0.168624 0.250000 0.543089 Cl\n0.831376 0.750000 0.456911 Cl\n0.331376 0.750000 0.043089 Cl\n0.668624 0.250000 0.956911 Cl\n0.125334 0.250000 0.711201 Cl\n0.874666 0.750000 0.288799 Cl\n0.374666 0.750000 0.211201 Cl\n0.625334 0.250000 0.788799 Cl\n",
"nsites": 52,
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"elements": [
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"Cl"
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"volume": 1162.530072856738,
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"formula_full": "Ag24 Ge4 S16 Cl8",
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"spacegroup": 62
},
{
"id": "mp-772558",
"created_at": "2022-09-04T14:47:20.258481Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.719402 0.000000 0.000000\n-0.028004 8.665707 0.000000\n-0.006314 -0.255821 10.127062\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.239552 0.915062 0.376959 Na\n0.998243 0.751630 0.628610 Na\n0.501855 0.748861 0.125105 Na\n0.500383 0.249498 0.374431 Na\n0.254081 0.921493 0.871767 Li\n0.471154 0.726783 0.617293 Li\n0.027616 0.724653 0.111062 Li\n0.524105 0.264760 0.883245 Li\n0.974449 0.264882 0.883067 Li\n0.971770 0.274063 0.389012 Li\n0.743411 0.088084 0.630846 Li\n0.773810 0.090312 0.125256 Li\n0.753389 0.646163 0.886589 Mn\n0.745254 0.639051 0.389891 Mn\n0.243631 0.353455 0.615664 Mn\n0.250539 0.351043 0.106237 Mn\n0.256505 0.592865 0.851631 P\n0.237286 0.583346 0.353717 P\n0.742704 0.405830 0.649304 P\n0.760384 0.406720 0.140972 P\n0.749299 0.962260 0.866751 C\n0.761212 0.956633 0.364218 C\n0.259493 0.050838 0.643824 C\n0.240408 0.041753 0.128248 C\n0.282493 0.903732 0.662649 O\n0.216977 0.895898 0.149137 O\n0.747747 0.920358 0.988431 O\n0.756503 0.920660 0.488487 O\n0.753647 0.859013 0.771057 O\n0.743397 0.848723 0.273239 O\n0.072248 0.690074 0.896197 O\n0.439367 0.686538 0.901826 O\n0.058692 0.681114 0.404519 O\n0.427444 0.672799 0.401003 O\n0.263293 0.580733 0.697200 O\n0.729067 0.573392 0.597388 O\n0.233063 0.574012 0.199224 O\n0.771631 0.574393 0.090116 O\n0.250299 0.424857 0.902732 O\n0.755057 0.418227 0.803818 O\n0.230953 0.416487 0.405519 O\n0.768804 0.417710 0.295293 O\n0.561422 0.304869 0.607757 O\n0.925918 0.315937 0.594324 O\n0.568995 0.318876 0.095648 O\n0.933556 0.303782 0.087046 O\n0.240230 0.144074 0.745573 O\n0.253884 0.139226 0.228243 O\n0.254026 0.106051 0.526196 O\n0.251280 0.092330 0.009003 O\n0.746828 0.107685 0.836037 O\n0.782643 0.098410 0.328643 O\n",
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"elements": [
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"volume": 589.6823024873108,
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"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
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"spacegroup": 1
},
{
"id": "mp-772931",
"created_at": "2022-09-04T14:47:16.102331Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.630836 0.000000 0.000000\n-0.092755 8.751635 0.000000\n-0.084489 -0.285139 10.196777\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.252108 0.915746 0.878694 Na\n0.241715 0.915861 0.378735 Na\n0.995032 0.744878 0.624916 Na\n0.502197 0.743378 0.127555 Na\n0.501525 0.254971 0.874732 Na\n0.500796 0.256128 0.376046 Na\n0.471417 0.718834 0.610675 Li\n0.027194 0.720387 0.109398 Li\n0.979373 0.274708 0.884038 Li\n0.978191 0.276128 0.387628 Li\n0.756822 0.097246 0.625938 Li\n0.779911 0.092429 0.127002 Li\n0.751403 0.646296 0.889684 Fe\n0.747101 0.646188 0.389296 Fe\n0.242472 0.348892 0.609966 Fe\n0.246280 0.348697 0.108081 Fe\n0.249173 0.583456 0.852708 P\n0.237581 0.583863 0.353277 P\n0.746005 0.409264 0.647709 P\n0.758986 0.410937 0.147063 P\n0.758960 0.956976 0.864873 C\n0.761233 0.957630 0.365261 C\n0.257814 0.050707 0.635202 C\n0.238616 0.050417 0.135495 C\n0.282017 0.904567 0.641844 O\n0.221107 0.903107 0.141393 O\n0.747639 0.925563 0.988536 O\n0.758820 0.924824 0.488778 O\n0.750543 0.845882 0.776402 O\n0.745632 0.847510 0.276212 O\n0.067559 0.685374 0.894520 O\n0.439613 0.670791 0.905114 O\n0.058046 0.682839 0.401106 O\n0.430892 0.674378 0.400167 O\n0.259974 0.568609 0.699220 O\n0.724146 0.569697 0.588180 O\n0.232696 0.570082 0.199897 O\n0.772506 0.572037 0.087445 O\n0.229772 0.421778 0.908533 O\n0.776055 0.428340 0.799210 O\n0.231515 0.422198 0.410238 O\n0.778128 0.428256 0.299591 O\n0.558054 0.305632 0.617523 O\n0.925029 0.316546 0.588312 O\n0.559370 0.324813 0.110905 O\n0.928983 0.304355 0.093214 O\n0.238656 0.136290 0.740646 O\n0.242973 0.136478 0.241238 O\n0.250240 0.116517 0.522025 O\n0.252193 0.115851 0.022409 O\n0.777725 0.096339 0.826183 O\n0.778215 0.097330 0.327186 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
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{
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"created_at": "2022-09-04T14:47:15.496283Z",
"structure_string": "Cu4 H24 C4 N8 O12\n1.0\n10.962027 0.000000 0.000000\n0.000000 5.834424 0.000000\n0.000000 0.604216 7.604352\nCu H C N O\n4 24 4 8 12\ndirect\n0.574482 0.139402 0.310373 Cu\n0.074482 0.860598 0.189627 Cu\n0.425518 0.860598 0.689627 Cu\n0.925518 0.139402 0.810373 Cu\n0.606054 0.707525 0.257580 H\n0.106054 0.292475 0.242420 H\n0.393946 0.292475 0.742420 H\n0.893946 0.707525 0.757580 H\n0.470815 0.748640 0.340033 H\n0.970815 0.251360 0.159967 H\n0.529185 0.251360 0.659967 H\n0.029185 0.748640 0.840033 H\n0.491972 0.803763 0.128674 H\n0.991972 0.196237 0.371326 H\n0.508028 0.196237 0.871326 H\n0.008028 0.803763 0.628674 H\n0.406601 0.391117 0.163575 H\n0.906601 0.608883 0.336425 H\n0.593399 0.608883 0.836425 H\n0.093399 0.391117 0.663575 H\n0.345386 0.148776 0.244696 H\n0.845386 0.851224 0.255304 H\n0.654614 0.851224 0.755304 H\n0.154614 0.148776 0.744696 H\n0.375424 0.359610 0.375502 H\n0.875424 0.640390 0.124498 H\n0.624576 0.640390 0.624498 H\n0.124576 0.359610 0.875502 H\n0.743243 0.264622 0.959442 C\n0.243243 0.735378 0.540558 C\n0.256757 0.735378 0.040558 C\n0.756757 0.264622 0.459442 C\n0.532819 0.816949 0.249052 N\n0.032819 0.183051 0.250948 N\n0.467181 0.183051 0.750948 N\n0.967181 0.816949 0.749052 N\n0.407301 0.273794 0.271719 N\n0.907301 0.726206 0.228281 N\n0.592699 0.726206 0.728281 N\n0.092699 0.273794 0.771719 N\n0.746402 0.070914 0.383357 O\n0.246402 0.929086 0.116643 O\n0.253598 0.929086 0.616643 O\n0.753598 0.070914 0.883357 O\n0.855306 0.331251 0.525117 O\n0.355306 0.668749 0.974883 O\n0.144694 0.668749 0.474883 O\n0.644694 0.331251 0.025117 O\n0.654100 0.383336 0.457613 O\n0.154100 0.616664 0.042387 O\n0.345900 0.616664 0.542387 O\n0.845900 0.383336 0.957613 O\n",
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{
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"structure_string": "Li9 Ni15 O28\n1.0\n7.559473 0.000000 0.000000\n-2.062526 7.959828 0.000000\n-2.321429 -2.820418 7.759489\nLi Ni O\n9 15 28\ndirect\n0.500000 0.000000 0.500000 Li\n0.431986 0.271771 0.707707 Li\n0.926298 0.280130 0.207329 Li\n0.850854 0.575066 0.430112 Li\n0.360189 0.579228 0.936250 Li\n0.639811 0.420772 0.063750 Li\n0.149146 0.424934 0.569888 Li\n0.073702 0.719870 0.792671 Li\n0.568014 0.728229 0.292293 Li\n0.000000 0.000000 0.000000 Ni\n0.357056 0.072260 0.929218 Ni\n0.864620 0.075975 0.431559 Ni\n0.567711 0.208988 0.290025 Ni\n0.070550 0.212567 0.787589 Ni\n0.791928 0.359021 0.645745 Ni\n0.000000 0.500000 0.000000 Ni\n0.714493 0.645500 0.857168 Ni\n0.500000 0.500000 0.500000 Ni\n0.285507 0.354500 0.142832 Ni\n0.208072 0.640979 0.354255 Ni\n0.929450 0.787433 0.212411 Ni\n0.432289 0.791012 0.709975 Ni\n0.135380 0.924025 0.568441 Ni\n0.642944 0.927740 0.070782 Ni\n0.399331 0.014512 0.709972 O\n0.906519 0.031459 0.204314 O\n0.804395 0.137474 0.650422 O\n0.125530 0.163617 0.582756 O\n0.860100 0.314989 0.450063 O\n0.022222 0.256535 0.997376 O\n0.530626 0.254310 0.505081 O\n0.343259 0.312627 0.917735 O\n0.288993 0.125312 0.128548 O\n0.619121 0.173542 0.083867 O\n0.728326 0.416048 0.847093 O\n0.770820 0.577780 0.631433 O\n0.553653 0.444407 0.292524 O\n0.055379 0.467026 0.794541 O\n0.944621 0.532974 0.205459 O\n0.446347 0.555593 0.707476 O\n0.229180 0.422220 0.368567 O\n0.271674 0.583952 0.152907 O\n0.380879 0.826458 0.916133 O\n0.711007 0.874688 0.871452 O\n0.656741 0.687373 0.082265 O\n0.469374 0.745690 0.494919 O\n0.977778 0.743465 0.002624 O\n0.139900 0.685011 0.549937 O\n0.874470 0.836383 0.417244 O\n0.195605 0.862526 0.349578 O\n0.093481 0.968541 0.795686 O\n0.600669 0.985488 0.290028 O\n",
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"energy_per_atom": -4.913023324230769,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.28921286,
"band_gap": 4.9957,
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"is_magnetic": true,
"total_magnetization": 15.9991788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.871000Z",
"spacegroup": 14
}
]
}