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{
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{
"id": "mp-29333",
"created_at": "2022-09-04T14:40:10.585493Z",
"structure_string": "Rb8 Pu4 Cl20\n1.0\n8.339469 0.000000 0.000000\n0.000000 8.902789 0.000000\n0.000000 0.000000 13.573986\nRb Pu Cl\n8 4 20\ndirect\n0.456180 0.502014 0.671150 Rb\n0.956180 0.497986 0.828850 Rb\n0.543820 0.002013 0.328850 Rb\n0.043820 0.997986 0.171150 Rb\n0.956180 0.002013 0.828850 Rb\n0.456180 0.997986 0.671150 Rb\n0.043820 0.502014 0.171150 Rb\n0.543820 0.497986 0.328850 Rb\n0.939067 0.750000 0.501477 Pu\n0.439067 0.250000 0.998523 Pu\n0.060933 0.250000 0.498523 Pu\n0.560933 0.750000 0.001477 Pu\n0.346755 0.961291 0.922420 Cl\n0.846755 0.038709 0.577580 Cl\n0.653245 0.461291 0.077580 Cl\n0.153245 0.538709 0.422420 Cl\n0.653245 0.038709 0.077580 Cl\n0.153245 0.961291 0.422420 Cl\n0.346755 0.538709 0.922420 Cl\n0.846755 0.461291 0.577580 Cl\n0.376710 0.750000 0.169838 Cl\n0.876710 0.250000 0.330162 Cl\n0.623290 0.250000 0.830162 Cl\n0.123290 0.750000 0.669838 Cl\n0.898601 0.750000 0.012934 Cl\n0.398601 0.250000 0.487066 Cl\n0.101399 0.250000 0.987066 Cl\n0.601399 0.750000 0.512934 Cl\n0.659250 0.750000 0.807629 Cl\n0.159250 0.250000 0.692371 Cl\n0.340750 0.250000 0.192371 Cl\n0.840750 0.750000 0.307629 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Pu",
"Cl"
],
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"volume": 1007.7942498766422,
"volume_molar": 18.965871343361727,
"formula_full": "Rb8 Pu4 Cl20",
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"formula_anonymous": "AB2C5",
"energy": -178.26240434,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.848000Z",
"spacegroup": 62
},
{
"id": "mp-505292",
"created_at": "2022-09-04T14:40:10.708650Z",
"structure_string": "Nd3 Cu4 Ge4\n1.0\n-2.163616 3.372489 7.167905\n2.163616 -3.372489 7.167905\n2.163616 3.372489 -7.167905\nNd Cu Ge\n3 4 4\ndirect\n0.367714 0.867714 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.632286 0.132286 0.500000 Nd\n0.352382 0.666423 0.685959 Cu\n0.647618 0.333577 0.314041 Cu\n0.019536 0.333577 0.685959 Cu\n0.980464 0.666423 0.314041 Cu\n0.311181 0.500000 0.811181 Ge\n0.216191 0.216191 0.000000 Ge\n0.783809 0.783809 0.000000 Ge\n0.688819 0.500000 0.188819 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Nd",
"density": 7.758353722870052,
"density_atomic": 0.05257868581261168,
"volume": 209.21024993290166,
"volume_molar": 11.453577941188314,
"formula_full": "Nd3 Cu4 Ge4",
"formula_reduced": "Nd3(CuGe)4",
"formula_anonymous": "A3B4C4",
"energy": -55.81615654,
"energy_per_atom": -5.074196049090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.81615654,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0073887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.596000Z",
"spacegroup": 71
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 Cu\n0.269465 0.751595 0.628471 Cu\n0.437373 0.255315 0.621689 Cu\n0.937373 0.244685 0.378311 Cu\n0.562627 0.744685 0.378311 Cu\n0.062627 0.755315 0.621689 Cu\n0.821288 0.433721 0.886761 Cu\n0.321288 0.066279 0.113239 Cu\n0.178712 0.566279 0.113239 Cu\n0.678712 0.933721 0.886761 Cu\n0.341840 0.345935 0.771904 Cu\n0.841840 0.154065 0.228096 Cu\n0.658160 0.654065 0.228096 Cu\n0.158160 0.845935 0.771904 Cu\n0.329673 0.429999 0.616185 Cu\n0.829673 0.070001 0.383815 Cu\n0.670327 0.570001 0.383815 Cu\n0.170327 0.929999 0.616185 Cu\n0.855240 0.348073 0.515041 Cu\n0.355240 0.151927 0.484959 Cu\n0.144760 0.651927 0.484959 Cu\n0.644760 0.848073 0.515041 Cu\n0.829390 0.426861 0.361995 Cu\n0.329390 0.073139 0.638005 Cu\n0.170610 0.573139 0.638005 Cu\n0.670610 0.926861 0.361995 Cu\n0.299620 0.322465 0.277065 Cu\n0.799620 0.177535 0.722935 Cu\n0.700380 0.677535 0.722935 Cu\n0.200380 0.822465 0.277065 Cu\n0.328792 0.424901 0.144994 Cu\n0.828792 0.075099 0.855006 Cu\n0.671208 0.575099 0.855006 Cu\n0.171208 0.924901 0.144994 Cu\n0.787694 0.333934 0.022567 Cu\n0.287694 0.166066 0.977433 Cu\n0.212306 0.666066 0.977433 Cu\n0.712306 0.833934 0.022567 Cu\n0.594467 0.418591 0.942731 Se\n0.094467 0.081409 0.057269 Se\n0.405533 0.581409 0.057269 Se\n0.905533 0.918591 0.942731 Se\n0.012710 0.387813 0.990505 Se\n0.512710 0.112187 0.009495 Se\n0.987290 0.612187 0.009495 Se\n0.487290 0.887813 0.990505 Se\n0.297072 0.381427 0.953379 Se\n0.797072 0.118573 0.046621 Se\n0.702928 0.618573 0.046621 Se\n0.202928 0.881427 0.953379 Se\n0.540730 0.419178 0.699223 Se\n0.040730 0.080822 0.300777 Se\n0.459270 0.580822 0.300777 Se\n0.959270 0.919178 0.699223 Se\n0.817093 0.388822 0.693503 Se\n0.317093 0.111178 0.306497 Se\n0.182907 0.611178 0.306497 Se\n0.682907 0.888822 0.693503 Se\n0.120696 0.397688 0.728676 Se\n0.620696 0.102312 0.271324 Se\n0.879304 0.602312 0.271324 Se\n0.379304 0.897688 0.728676 Se\n0.629898 0.393040 0.475855 Se\n0.129898 0.106960 0.524145 Se\n0.370102 0.606960 0.524145 Se\n0.870102 0.893040 0.475855 Se\n0.045953 0.417622 0.427392 Se\n0.545953 0.082378 0.572608 Se\n0.954047 0.582378 0.572608 Se\n0.454047 0.917622 0.427392 Se\n0.342768 0.366995 0.450939 Se\n0.842768 0.133005 0.549061 Se\n0.657232 0.633005 0.549061 Se\n0.157232 0.866995 0.450939 Se\n0.524914 0.372757 0.242905 Se\n0.024914 0.127243 0.757095 Se\n0.475086 0.627243 0.757095 Se\n0.975086 0.872757 0.242905 Se\n0.819912 0.370402 0.198330 Se\n0.319912 0.129598 0.801670 Se\n0.180088 0.629598 0.801670 Se\n0.680088 0.870402 0.198330 Se\n0.101242 0.407813 0.202906 Se\n0.601242 0.092187 0.797094 Se\n0.898758 0.592187 0.797094 Se\n0.398758 0.907813 0.202906 Se\n0.807592 0.320937 0.916849 O\n0.307592 0.179063 0.083151 O\n0.192408 0.679063 0.083151 O\n0.692408 0.820937 0.916849 O\n0.334272 0.323587 0.665098 O\n0.834272 0.176413 0.334902 O\n0.665728 0.676413 0.334902 O\n0.165728 0.823587 0.665098 O\n0.835758 0.320441 0.410240 O\n0.335758 0.179559 0.589760 O\n0.164242 0.679559 0.589760 O\n0.664242 0.820441 0.410240 O\n0.311718 0.310090 0.171105 O\n0.811718 0.189910 0.828895 O\n0.688282 0.689909 0.828895 O\n0.188282 0.810091 0.171105 O\n0.670513 0.413637 0.016270 O\n0.170513 0.086363 0.983730 O\n0.329487 0.586363 0.983730 O\n0.829487 0.913637 0.016270 O\n0.590304 0.312553 0.917137 O\n0.090304 0.187447 0.082863 O\n0.409696 0.687447 0.082863 O\n0.909696 0.812553 0.917137 O\n0.674237 0.453004 0.872254 O\n0.174237 0.046996 0.127746 O\n0.325763 0.546996 0.127746 O\n0.825763 0.953004 0.872254 O\n0.023304 0.309389 0.920951 O\n0.523304 0.190611 0.079049 O\n0.976696 0.690611 0.079049 O\n0.476696 0.809389 0.920951 O\n0.943821 0.456630 0.942043 O\n0.443821 0.043370 0.057957 O\n0.056179 0.543370 0.057957 O\n0.556179 0.956630 0.942043 O\n0.929258 0.342708 0.050297 O\n0.429258 0.157292 0.949703 O\n0.070742 0.657292 0.949703 O\n0.570742 0.842708 0.050297 O\n0.222026 0.294746 0.970018 O\n0.722026 0.205254 0.029982 O\n0.777974 0.705254 0.029982 O\n0.277974 0.794746 0.970018 O\n0.370897 0.382642 0.028209 O\n0.870897 0.117358 0.971791 O\n0.629103 0.617358 0.971791 O\n0.129103 0.882642 0.028209 O\n0.374078 0.342524 0.882086 O\n0.874078 0.157476 0.117914 O\n0.625922 0.657476 0.117914 O\n0.125922 0.842524 0.882086 O\n0.453894 0.477116 0.654903 O\n0.953894 0.022884 0.345097 O\n0.546106 0.522884 0.345097 O\n0.046106 0.977116 0.654903 O\n0.544558 0.332789 0.635807 O\n0.044558 0.167211 0.364193 O\n0.455442 0.667211 0.364193 O\n0.955442 0.832789 0.635807 O\n0.481243 0.375933 0.771777 O\n0.981243 0.124067 0.228223 O\n0.518757 0.624067 0.228223 O\n0.018757 0.875933 0.771777 O\n0.735878 0.306799 0.709065 O\n0.235878 0.193201 0.290935 O\n0.264122 0.693201 0.290935 O\n0.764122 0.806799 0.709065 O\n0.884465 0.388833 0.771850 O\n0.384465 0.111167 0.228150 O\n0.115535 0.611167 0.228150 O\n0.615535 0.888833 0.771850 O\n0.895956 0.347138 0.623913 O\n0.395956 0.152862 0.376087 O\n0.104044 0.652862 0.376087 O\n0.604044 0.847138 0.623913 O\n0.199659 0.353963 0.792489 O\n0.699659 0.146037 0.207511 O\n0.800341 0.646037 0.207511 O\n0.300341 0.853963 0.792489 O\n0.114261 0.315814 0.662876 O\n0.614261 0.184186 0.337124 O\n0.885739 0.684186 0.337124 O\n0.385739 0.815814 0.662876 O\n0.199978 0.464986 0.685173 O\n0.699978 0.035014 0.314827 O\n0.800022 0.535014 0.314827 O\n0.300022 0.964986 0.685173 O\n0.713043 0.353144 0.538250 O\n0.213043 0.146856 0.461750 O\n0.286957 0.646856 0.461750 O\n0.786957 0.853144 0.538250 O\n0.618927 0.310094 0.412146 O\n0.118927 0.189906 0.587854 O\n0.381073 0.689906 0.587854 O\n0.881073 0.810094 0.412146 O\n0.704658 0.460688 0.428041 O\n0.204658 0.039312 0.571959 O\n0.295342 0.539312 0.571959 O\n0.795342 0.960688 0.428041 O\n0.970274 0.447078 0.356318 O\n0.470274 0.052922 0.643682 O\n0.029726 0.552922 0.643682 O\n0.529726 0.947078 0.356318 O\n0.051221 0.308466 0.411257 O\n0.551221 0.191534 0.588743 O\n0.948779 0.691534 0.588743 O\n0.448779 0.808466 0.411257 O\n0.972810 0.414443 0.504334 O\n0.472810 0.085557 0.495666 O\n0.027190 0.585557 0.495666 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O\n0.902250 0.290496 0.213882 O\n0.402250 0.209504 0.786118 O\n0.097750 0.709504 0.786118 O\n0.597750 0.790496 0.213882 O\n0.181748 0.447542 0.136083 O\n0.681748 0.052458 0.863917 O\n0.818252 0.552458 0.863917 O\n0.318252 0.947542 0.136083 O\n0.176339 0.394995 0.276038 O\n0.676339 0.105005 0.723962 O\n0.823661 0.605005 0.723962 O\n0.323661 0.894995 0.276038 O\n0.097046 0.306487 0.165153 O\n0.597046 0.193513 0.834847 O\n0.902954 0.693513 0.834847 O\n0.402954 0.806487 0.165153 O\n",
"nsites": 272,
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"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
"volume_molar": 8.85007865291239,
"formula_full": "Cu64 Se48 O160",
"formula_reduced": "Cu4Se3O10",
"formula_anonymous": "A3B4C10",
"energy": -1513.3022028500002,
"energy_per_atom": -5.5636110398897065,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
"id": "mp-1079997",
"created_at": "2022-09-04T14:40:11.416712Z",
"structure_string": "V1 Pt8\n1.0\n-4.197383 4.197383 1.965082\n4.197383 -4.197383 1.965082\n4.197383 4.197383 -1.965082\nV Pt\n1 8\ndirect\n0.000000 0.000000 0.000000 V\n0.339459 0.339459 0.678918 Pt\n0.660541 0.660541 0.321082 Pt\n0.660541 0.339459 0.000000 Pt\n0.339459 0.660541 0.000000 Pt\n0.000000 0.327871 0.327871 Pt\n0.000000 0.672129 0.672129 Pt\n0.672129 0.000000 0.672129 Pt\n0.327871 0.000000 0.327871 Pt\n",
"nsites": 9,
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"elements": [
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],
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"density": 19.324671798604008,
"density_atomic": 0.06498971644069218,
"volume": 138.48344773458354,
"volume_molar": 9.266297946530726,
"formula_full": "V1 Pt8",
"formula_reduced": "VPt8",
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"energy": -59.99446014,
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"updated_at": "2021-11-28T01:34:46.256000Z",
"spacegroup": 139
},
{
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"structure_string": "Si38 O76\n1.0\n-3.287597 0.000000 12.100429\n0.000000 -14.094968 0.000000\n14.682986 7.047484 0.000000\nSi O\n38 76\ndirect\n0.167343 0.937385 0.095771 Si\n0.167343 0.158386 0.095771 Si\n0.832657 0.062615 0.904229 Si\n0.832657 0.841614 0.904229 Si\n0.921537 0.948603 0.118917 Si\n0.921537 0.170313 0.118917 Si\n0.078463 0.051397 0.881083 Si\n0.078463 0.829687 0.881083 Si\n0.756669 0.908286 0.407342 Si\n0.756669 0.499057 0.407342 Si\n0.243331 0.091714 0.592658 Si\n0.243331 0.500943 0.592658 Si\n0.501417 0.904621 0.397885 Si\n0.501417 0.493264 0.397885 Si\n0.498583 0.095379 0.602115 Si\n0.498583 0.506736 0.602115 Si\n0.142684 0.898141 0.386098 Si\n0.142684 0.487957 0.386098 Si\n0.857316 0.101859 0.613902 Si\n0.857316 0.512043 0.613902 Si\n0.916294 0.959146 0.309091 Si\n0.916294 0.349945 0.309091 Si\n0.083706 0.040854 0.690909 Si\n0.083706 0.650055 0.690909 Si\n0.291976 0.943700 0.277288 Si\n0.291976 0.333588 0.277288 Si\n0.708024 0.056300 0.722712 Si\n0.708024 0.666412 0.722712 Si\n0.215008 0.733664 0.467328 Si\n0.784992 0.266336 0.532672 Si\n0.172674 0.274245 0.548489 Si\n0.827326 0.725755 0.451511 Si\n0.307258 0.195466 0.390932 Si\n0.692742 0.804534 0.609068 Si\n0.539720 0.271921 0.543841 Si\n0.460280 0.728079 0.456159 Si\n0.944057 0.207147 0.414294 Si\n0.055943 0.792853 0.585706 Si\n0.259902 0.902440 0.163160 O\n0.259902 0.260720 0.163160 O\n0.740098 0.097560 0.836840 O\n0.740098 0.739280 0.836840 O\n0.159847 0.859490 0.985429 O\n0.159847 0.125939 0.985429 O\n0.840153 0.140510 0.014571 O\n0.840153 0.874061 0.014571 O\n0.202932 0.059827 0.119655 O\n0.797068 0.940173 0.880345 O\n0.049007 0.927707 0.117984 O\n0.049007 0.190277 0.117984 O\n0.950993 0.072293 0.882016 O\n0.950993 0.809723 0.882016 O\n0.888862 0.916037 0.194953 O\n0.888862 0.278915 0.194953 O\n0.111138 0.083963 0.805047 O\n0.111138 0.721085 0.805047 O\n0.908166 0.073621 0.147242 O\n0.091834 0.926379 0.852758 O\n0.178057 0.783071 0.566142 O\n0.821943 0.216929 0.433858 O\n0.164540 0.796210 0.406360 O\n0.164540 0.610150 0.406360 O\n0.835460 0.203790 0.593640 O\n0.835460 0.389850 0.593640 O\n0.349274 0.746879 0.493757 O\n0.650726 0.253121 0.506243 O\n0.214683 0.400219 0.611223 O\n0.214683 0.211004 0.611223 O\n0.785317 0.599781 0.388777 O\n0.785317 0.788996 0.388777 O\n0.222136 0.228314 0.456629 O\n0.777864 0.771686 0.543371 O\n0.038281 0.257284 0.514567 O\n0.961719 0.742716 0.485433 O\n0.435600 0.225434 0.450868 O\n0.564400 0.774566 0.549132 O\n0.283070 0.256590 0.326122 O\n0.283070 0.069532 0.326122 O\n0.716929 0.743410 0.673878 O\n0.716929 0.930468 0.673878 O\n0.534897 0.397566 0.606837 O\n0.534897 0.209270 0.606837 O\n0.465103 0.602434 0.393163 O\n0.465103 0.790730 0.393163 O\n0.805018 0.941526 0.338006 O\n0.805018 0.396479 0.338006 O\n0.194982 0.058474 0.661994 O\n0.194982 0.603521 0.661994 O\n0.809889 0.991199 0.518246 O\n0.809889 0.527048 0.518246 O\n0.190111 0.008801 0.481754 O\n0.190111 0.472952 0.481754 O\n0.623596 0.908961 0.382076 O\n0.623596 0.473115 0.382076 O\n0.376404 0.091039 0.617924 O\n0.376404 0.526885 0.617924 O\n0.415939 0.918512 0.312731 O\n0.415939 0.394219 0.312731 O\n0.584061 0.081488 0.687269 O\n0.584061 0.605781 0.687269 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.202999 0.886793 0.304898 O\n0.202999 0.418105 0.304898 O\n0.797001 0.113207 0.695102 O\n0.797001 0.581895 0.695102 O\n0.010454 0.897056 0.346627 O\n0.010454 0.449571 0.346627 O\n0.989546 0.102944 0.653373 O\n0.989546 0.550429 0.653373 O\n0.960695 0.084162 0.355791 O\n0.960695 0.271629 0.355791 O\n0.039305 0.915838 0.644209 O\n0.039305 0.728371 0.644209 O\n",
"nsites": 114,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5139601825368412,
"density_atomic": 0.04552244759823892,
"volume": 2504.259019772263,
"volume_molar": 13.228947646112449,
"formula_full": "Si38 O76",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -952.29481618,
"energy_per_atom": -8.353463299824561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.08281618,
"band_gap": 5.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.025126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.725000Z",
"spacegroup": 12
}
]
}