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{
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"elements": [
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"formula_full": "Sr16 Ca16 Co32 O80",
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"updated_at": "2021-11-28T01:36:47.371000Z",
"spacegroup": 1
},
{
"id": "mp-560126",
"created_at": "2022-09-04T14:42:40.221139Z",
"structure_string": "Fe16 P24 O84\n1.0\n21.707913 0.000000 0.000000\n0.000000 7.527398 0.000000\n0.000000 0.022725 9.675594\nFe P O\n16 24 84\ndirect\n0.252548 0.941046 0.777172 Fe\n0.501904 0.960696 0.265536 Fe\n0.747452 0.058954 0.222828 Fe\n0.498096 0.039304 0.734464 Fe\n0.493503 0.552702 0.254972 Fe\n0.247452 0.441046 0.277172 Fe\n0.241117 0.032461 0.292997 Fe\n0.752548 0.558954 0.722828 Fe\n0.758883 0.967539 0.707003 Fe\n0.006497 0.052702 0.754972 Fe\n0.258883 0.532461 0.792997 Fe\n0.993503 0.947298 0.245028 Fe\n0.001904 0.539304 0.234464 Fe\n0.506497 0.447298 0.745028 Fe\n0.998096 0.460696 0.765536 Fe\n0.741117 0.467539 0.207003 Fe\n0.438428 0.250764 0.472320 P\n0.299535 0.237168 0.554471 P\n0.141393 0.238842 0.844279 P\n0.610830 0.262622 0.331883 P\n0.953596 0.248882 0.469065 P\n0.061572 0.750764 0.972320 P\n0.686185 0.767810 0.993893 P\n0.561572 0.749236 0.527680 P\n0.389170 0.737378 0.668117 P\n0.200465 0.737168 0.054471 P\n0.186185 0.732190 0.506107 P\n0.358607 0.738842 0.344279 P\n0.313815 0.232190 0.006107 P\n0.546404 0.748882 0.969065 P\n0.858607 0.761158 0.155721 P\n0.453596 0.251118 0.030935 P\n0.046404 0.751118 0.530935 P\n0.889170 0.762622 0.831883 P\n0.799535 0.262832 0.945529 P\n0.641393 0.261158 0.655721 P\n0.110830 0.237378 0.168117 P\n0.700465 0.762832 0.445529 P\n0.813815 0.267810 0.493893 P\n0.938428 0.249236 0.027680 P\n0.324748 0.570230 0.297850 O\n0.949199 0.079199 0.106635 O\n0.733745 0.760854 0.586858 O\n0.680367 0.092953 0.671452 O\n0.781575 0.100944 0.864239 O\n0.171907 0.234798 0.250697 O\n0.206747 0.574530 0.420775 O\n0.977040 0.253335 0.893408 O\n0.871987 0.788335 0.992588 O\n0.429346 0.579384 0.710333 O\n0.010189 0.610863 0.608770 O\n0.810495 0.089545 0.569245 O\n0.790100 0.440651 0.877027 O\n0.766255 0.260854 0.086858 O\n0.022960 0.746665 0.106592 O\n0.946245 0.419014 0.109476 O\n0.369912 0.259787 0.524103 O\n0.718425 0.600944 0.364239 O\n0.706747 0.925470 0.079225 O\n0.290100 0.059349 0.622973 O\n0.470835 0.250312 0.874358 O\n0.675252 0.429770 0.702150 O\n0.283016 0.238256 0.149918 O\n0.130088 0.759787 0.024103 O\n0.079182 0.253097 0.766509 O\n0.446245 0.080986 0.390524 O\n0.189505 0.910455 0.430755 O\n0.615754 0.813971 0.959413 O\n0.209900 0.559349 0.122973 O\n0.579182 0.246903 0.733491 O\n0.029165 0.750312 0.374358 O\n0.630088 0.740213 0.475897 O\n0.793253 0.425470 0.579225 O\n0.578329 0.082540 0.318250 O\n0.420818 0.753097 0.266509 O\n0.828093 0.765202 0.749303 O\n0.671907 0.265202 0.249303 O\n0.510189 0.889137 0.891230 O\n0.529165 0.749688 0.125642 O\n0.929346 0.920616 0.789667 O\n0.266255 0.239146 0.413142 O\n0.869912 0.240213 0.975897 O\n0.078329 0.417460 0.181750 O\n0.989811 0.389137 0.391230 O\n0.449199 0.420801 0.393365 O\n0.319633 0.907047 0.328548 O\n0.175252 0.070230 0.797850 O\n0.921671 0.582540 0.818250 O\n0.570654 0.420616 0.289667 O\n0.824748 0.929770 0.202150 O\n0.689505 0.589545 0.069245 O\n0.042136 0.935171 0.594042 O\n0.180367 0.407047 0.828548 O\n0.233745 0.739146 0.913142 O\n0.709900 0.940651 0.377027 O\n0.281575 0.399056 0.635761 O\n0.550801 0.579199 0.606635 O\n0.957864 0.064829 0.405958 O\n0.489811 0.110863 0.108770 O\n0.477040 0.246665 0.606592 O\n0.293253 0.074530 0.920775 O\n0.421671 0.917460 0.681750 O\n0.522960 0.753335 0.393408 O\n0.884246 0.313971 0.459413 O\n0.920818 0.746903 0.233491 O\n0.310495 0.410455 0.930755 O\n0.128013 0.211665 0.007412 O\n0.553755 0.919014 0.609476 O\n0.216984 0.738256 0.649918 O\n0.218425 0.899056 0.135761 O\n0.970835 0.249688 0.625642 O\n0.716984 0.761744 0.850082 O\n0.819633 0.592953 0.171452 O\n0.115754 0.686029 0.540587 O\n0.371987 0.711665 0.507412 O\n0.053755 0.580986 0.890524 O\n0.783016 0.261744 0.350082 O\n0.328093 0.734798 0.750697 O\n0.542136 0.564829 0.905958 O\n0.384246 0.186029 0.040587 O\n0.050801 0.920801 0.893365 O\n0.070654 0.079384 0.210333 O\n0.457864 0.435171 0.094042 O\n0.628013 0.288335 0.492588 O\n",
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{
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{
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{
"id": "mp-1212295",
"created_at": "2022-09-04T14:47:24.750334Z",
"structure_string": "Mn48 Al108\n1.0\n0.000000 -12.406774 0.000000\n-14.743460 0.000000 0.000000\n0.000000 0.000000 -12.486358\nMn Al\n48 108\ndirect\n0.936879 0.874594 0.840825 Mn\n0.063121 0.125406 0.159175 Mn\n0.063121 0.625406 0.340825 Mn\n0.436879 0.125406 0.159175 Mn\n0.936879 0.374594 0.659175 Mn\n0.563121 0.874594 0.840825 Mn\n0.563121 0.374594 0.659175 Mn\n0.436879 0.625406 0.340825 Mn\n0.750000 0.667099 0.655381 Mn\n0.250000 0.332900 0.344619 Mn\n0.250000 0.832901 0.155381 Mn\n0.750000 0.167100 0.844619 Mn\n0.750000 0.457480 0.352771 Mn\n0.250000 0.542520 0.647229 Mn\n0.250000 0.042520 0.852771 Mn\n0.750000 0.957480 0.147229 Mn\n0.750000 0.776361 0.478039 Mn\n0.250000 0.223639 0.521961 Mn\n0.250000 0.723639 0.978039 Mn\n0.750000 0.276361 0.021961 Mn\n0.750000 0.944276 0.754879 Mn\n0.250000 0.055724 0.245121 Mn\n0.250000 0.555724 0.254879 Mn\n0.750000 0.444276 0.745121 Mn\n0.750000 0.946321 0.544045 Mn\n0.250000 0.053679 0.455955 Mn\n0.250000 0.553679 0.044045 Mn\n0.750000 0.446321 0.955955 Mn\n0.750000 0.767025 0.826559 Mn\n0.250000 0.232975 0.173441 Mn\n0.250000 0.732975 0.326559 Mn\n0.750000 0.267025 0.673441 Mn\n0.442572 0.822498 0.650957 Mn\n0.557428 0.177502 0.349043 Mn\n0.557428 0.677502 0.150957 Mn\n0.942572 0.177502 0.349043 Mn\n0.442572 0.322498 0.849043 Mn\n0.057428 0.822498 0.650957 Mn\n0.057428 0.322498 0.849043 Mn\n0.942572 0.677502 0.150957 Mn\n0.938984 0.682367 0.540732 Mn\n0.061016 0.317633 0.459268 Mn\n0.061016 0.817633 0.040732 Mn\n0.438984 0.317633 0.459268 Mn\n0.938984 0.182367 0.959268 Mn\n0.561016 0.682367 0.540732 Mn\n0.561016 0.182367 0.959268 Mn\n0.438984 0.817633 0.040732 Mn\n0.851848 0.817618 0.653152 Al\n0.148152 0.182382 0.346848 Al\n0.148152 0.682382 0.153152 Al\n0.351848 0.182382 0.346848 Al\n0.851848 0.317618 0.846848 Al\n0.648152 0.817618 0.653152 Al\n0.648152 0.317618 0.846848 Al\n0.351848 0.682382 0.153152 Al\n0.750000 0.904253 0.338402 Al\n0.250000 0.095747 0.661598 Al\n0.250000 0.595747 0.838402 Al\n0.750000 0.404253 0.161598 Al\n0.932973 0.978321 0.653949 Al\n0.067027 0.021679 0.346051 Al\n0.067027 0.521679 0.153949 Al\n0.432973 0.021679 0.346051 Al\n0.932973 0.478321 0.846051 Al\n0.567027 0.978321 0.653949 Al\n0.567027 0.478321 0.846051 Al\n0.432973 0.521679 0.153949 Al\n0.932566 0.693946 0.766417 Al\n0.067434 0.306054 0.233583 Al\n0.067434 0.806054 0.266417 Al\n0.432566 0.306054 0.233583 Al\n0.932566 0.193946 0.733583 Al\n0.567434 0.693946 0.766417 Al\n0.567434 0.193946 0.733583 Al\n0.432566 0.806054 0.266417 Al\n0.377121 0.664338 0.663186 Al\n0.622879 0.335662 0.336814 Al\n0.622879 0.835662 0.163186 Al\n0.877121 0.335662 0.336814 Al\n0.377121 0.164338 0.836814 Al\n0.122879 0.664338 0.663186 Al\n0.122879 0.164338 0.836814 Al\n0.877121 0.835662 0.163186 Al\n0.371711 0.947629 0.541079 Al\n0.628289 0.052371 0.458921 Al\n0.628289 0.552371 0.041079 Al\n0.871711 0.052371 0.458921 Al\n0.371711 0.447629 0.958921 Al\n0.128289 0.947629 0.541079 Al\n0.128289 0.447629 0.958921 Al\n0.871711 0.552371 0.041079 Al\n0.377284 0.949033 0.763010 Al\n0.622716 0.050967 0.236990 Al\n0.622716 0.550967 0.263010 Al\n0.877284 0.050967 0.236990 Al\n0.377284 0.449033 0.736990 Al\n0.122716 0.949033 0.763010 Al\n0.122716 0.449033 0.736990 Al\n0.877284 0.550967 0.263010 Al\n0.933741 0.866638 0.469483 Al\n0.066259 0.133362 0.530517 Al\n0.066259 0.633362 0.969483 Al\n0.433741 0.133362 0.530517 Al\n0.933741 0.366638 0.030517 Al\n0.566259 0.866638 0.469483 Al\n0.566259 0.366638 0.030517 Al\n0.433741 0.633362 0.969483 Al\n0.750000 0.897092 0.954156 Al\n0.250000 0.102908 0.045844 Al\n0.250000 0.602908 0.454156 Al\n0.750000 0.397092 0.545844 Al\n0.919493 0.477599 0.449135 Al\n0.080507 0.522401 0.550865 Al\n0.080507 0.022401 0.949135 Al\n0.419493 0.522401 0.550865 Al\n0.919493 0.977599 0.050865 Al\n0.580507 0.477599 0.449135 Al\n0.580507 0.977599 0.050865 Al\n0.419493 0.022401 0.949135 Al\n0.382366 0.777166 0.842755 Al\n0.617634 0.222834 0.157245 Al\n0.617634 0.722834 0.342755 Al\n0.882366 0.222834 0.157245 Al\n0.382366 0.277166 0.657245 Al\n0.117634 0.777166 0.842755 Al\n0.117634 0.277166 0.657245 Al\n0.882366 0.722834 0.342755 Al\n0.750000 0.682175 0.155975 Al\n0.250000 0.317825 0.844025 Al\n0.250000 0.817825 0.655975 Al\n0.750000 0.182175 0.344025 Al\n0.880024 0.740494 0.973081 Al\n0.119976 0.259506 0.026919 Al\n0.119976 0.759506 0.473081 Al\n0.380024 0.259506 0.026919 Al\n0.880024 0.240494 0.526919 Al\n0.619976 0.740494 0.973081 Al\n0.619976 0.240494 0.526919 Al\n0.380024 0.759506 0.473081 Al\n0.750000 0.597415 0.849945 Al\n0.250000 0.402585 0.150055 Al\n0.250000 0.902585 0.349945 Al\n0.750000 0.097415 0.650055 Al\n0.750000 0.603918 0.463823 Al\n0.250000 0.396082 0.536177 Al\n0.250000 0.896082 0.963823 Al\n0.750000 0.103918 0.036177 Al\n0.883154 0.541709 0.648322 Al\n0.116846 0.458291 0.351678 Al\n0.116846 0.958291 0.148322 Al\n0.383154 0.458291 0.351678 Al\n0.883154 0.041709 0.851678 Al\n0.616846 0.541709 0.648322 Al\n0.616846 0.041709 0.851678 Al\n0.383154 0.958291 0.148322 Al\n",
"nsites": 156,
"nelements": 2,
"elements": [
"Mn",
"Al"
],
"chemical_system": "Al-Mn",
"density": 4.035792086649246,
"density_atomic": 0.06830154516245837,
"volume": 2283.989324530606,
"volume_molar": 8.816990517090149,
"formula_full": "Mn48 Al108",
"formula_reduced": "Mn4Al9",
"formula_anonymous": "A4B9",
"energy": -880.59764651,
"energy_per_atom": -5.644856708397436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.59764651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0580876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.411000Z",
"spacegroup": 62
}
]
}