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{
"id": "mp-1199837",
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"structure_string": "Eu12 Si8 As16\n1.0\n17.967669 0.000000 0.000000\n0.000000 7.356487 0.000000\n0.000000 2.742307 6.983059\nEu Si As\n12 8 16\ndirect\n0.315044 0.486850 0.224197 Eu\n0.815044 0.013150 0.775803 Eu\n0.684956 0.513150 0.775803 Eu\n0.184956 0.986850 0.224197 Eu\n0.063179 0.489373 0.252169 Eu\n0.563179 0.010627 0.747831 Eu\n0.936821 0.510627 0.747831 Eu\n0.436821 0.989373 0.252169 Eu\n0.558661 0.500183 0.259116 Eu\n0.058661 0.999817 0.740884 Eu\n0.441339 0.499817 0.740884 Eu\n0.941339 0.000183 0.259116 Eu\n0.870669 0.470579 0.211031 Si\n0.370669 0.029421 0.788969 Si\n0.129331 0.529421 0.788969 Si\n0.629331 0.970579 0.211031 Si\n0.740147 0.082516 0.312772 Si\n0.240147 0.417484 0.687228 Si\n0.259853 0.917484 0.687228 Si\n0.759853 0.582516 0.312772 Si\n0.561398 0.246128 0.010097 As\n0.061398 0.253872 0.989903 As\n0.438602 0.753872 0.989903 As\n0.938602 0.746128 0.010097 As\n0.812846 0.276902 0.038447 As\n0.312846 0.223098 0.961553 As\n0.187154 0.723098 0.961553 As\n0.687154 0.776902 0.038447 As\n0.932345 0.262383 0.494415 As\n0.432345 0.237617 0.505585 As\n0.067655 0.737617 0.505585 As\n0.567655 0.762383 0.494415 As\n0.696752 0.275582 0.497764 As\n0.196752 0.224418 0.502236 As\n0.303248 0.724418 0.502236 As\n0.803248 0.775582 0.497764 As\n",
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{
"id": "mp-1199980",
"created_at": "2022-09-04T14:42:23.347019Z",
"structure_string": "Eu12 Mg20 Si20\n1.0\n4.478247 0.000000 0.000000\n0.000000 14.224976 0.000000\n0.000000 0.000000 18.136320\nEu Mg Si\n12 20 20\ndirect\n0.250000 0.412389 0.653017 Eu\n0.250000 0.912389 0.846983 Eu\n0.750000 0.587611 0.346983 Eu\n0.750000 0.087611 0.153017 Eu\n0.250000 0.208197 0.484167 Eu\n0.250000 0.708197 0.015833 Eu\n0.750000 0.791803 0.515833 Eu\n0.750000 0.291803 0.984167 Eu\n0.250000 0.136728 0.691991 Eu\n0.250000 0.636728 0.808009 Eu\n0.750000 0.863272 0.308009 Eu\n0.750000 0.363272 0.191991 Eu\n0.250000 0.446594 0.456841 Mg\n0.250000 0.946594 0.043159 Mg\n0.750000 0.553406 0.543159 Mg\n0.750000 0.053406 0.956841 Mg\n0.250000 0.164647 0.870970 Mg\n0.250000 0.664647 0.629030 Mg\n0.750000 0.835353 0.129030 Mg\n0.750000 0.335353 0.370970 Mg\n0.250000 0.978388 0.560976 Mg\n0.250000 0.478388 0.939024 Mg\n0.750000 0.021612 0.439024 Mg\n0.750000 0.521612 0.060976 Mg\n0.250000 0.034609 0.310579 Mg\n0.250000 0.534609 0.189421 Mg\n0.750000 0.965391 0.689421 Mg\n0.750000 0.465391 0.810579 Mg\n0.250000 0.232831 0.271064 Mg\n0.250000 0.732831 0.228936 Mg\n0.750000 0.767169 0.728936 Mg\n0.750000 0.267169 0.771064 Mg\n0.250000 0.134350 0.018410 Si\n0.250000 0.634350 0.481590 Si\n0.750000 0.865650 0.981590 Si\n0.750000 0.365650 0.518410 Si\n0.250000 0.351655 0.825875 Si\n0.250000 0.851655 0.674125 Si\n0.750000 0.648345 0.174125 Si\n0.750000 0.148345 0.325875 Si\n0.250000 0.746287 0.384332 Si\n0.250000 0.246287 0.115668 Si\n0.750000 0.253713 0.615668 Si\n0.750000 0.753713 0.884332 Si\n0.250000 0.418698 0.309716 Si\n0.250000 0.918698 0.190284 Si\n0.750000 0.581302 0.690284 Si\n0.750000 0.081302 0.809716 Si\n0.250000 0.908014 0.424805 Si\n0.250000 0.408014 0.075195 Si\n0.750000 0.091986 0.575195 Si\n0.750000 0.591986 0.924805 Si\n",
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{
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"structure_string": "Gd12 C4 Cl12\n1.0\n-5.419093 5.419093 5.419093\n5.419093 -5.419093 5.419093\n5.419093 5.419093 -5.419093\nGd C Cl\n12 4 12\ndirect\n0.482295 0.750000 0.017705 Gd\n0.750000 0.232295 0.267705 Gd\n0.232295 0.267705 0.750000 Gd\n0.464591 0.482295 0.232295 Gd\n0.267705 0.017705 0.035409 Gd\n0.232295 0.464591 0.482295 Gd\n0.017705 0.035409 0.267705 Gd\n0.017705 0.482295 0.750000 Gd\n0.482295 0.232295 0.464591 Gd\n0.750000 0.017705 0.482295 Gd\n0.035409 0.267705 0.017705 Gd\n0.267705 0.750000 0.232295 Gd\n0.250000 0.250000 0.250000 C\n0.000000 0.250000 0.500000 C\n0.250000 0.500000 0.000000 C\n0.500000 0.000000 0.250000 C\n0.993128 0.986257 0.743128 Cl\n0.756872 0.743128 0.250000 Cl\n0.986257 0.743128 0.993128 Cl\n0.250000 0.993128 0.506872 Cl\n0.743128 0.993128 0.986257 Cl\n0.506872 0.250000 0.993128 Cl\n0.743128 0.250000 0.756872 Cl\n0.506872 0.756872 0.513743 Cl\n0.756872 0.513743 0.506872 Cl\n0.250000 0.756872 0.743128 Cl\n0.513743 0.506872 0.756872 Cl\n0.993128 0.506872 0.250000 Cl\n",
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{
"id": "mp-1201532",
"created_at": "2022-09-04T14:42:40.599396Z",
"structure_string": "Eu12 Mg20 Ge20\n1.0\n4.528042 0.000000 0.000000\n0.000000 14.536226 0.000000\n0.000000 0.000000 18.432766\nEu Mg Ge\n12 20 20\ndirect\n0.250000 0.412263 0.653637 Eu\n0.250000 0.912263 0.846363 Eu\n0.750000 0.587737 0.346363 Eu\n0.750000 0.087737 0.153637 Eu\n0.250000 0.208408 0.487361 Eu\n0.250000 0.708408 0.012639 Eu\n0.750000 0.791592 0.512639 Eu\n0.750000 0.291592 0.987361 Eu\n0.250000 0.135814 0.692006 Eu\n0.250000 0.635814 0.807994 Eu\n0.750000 0.864186 0.307994 Eu\n0.750000 0.364186 0.192006 Eu\n0.250000 0.447099 0.456518 Mg\n0.250000 0.947099 0.043482 Mg\n0.750000 0.552901 0.543482 Mg\n0.750000 0.052901 0.956518 Mg\n0.250000 0.164587 0.871060 Mg\n0.250000 0.664587 0.628940 Mg\n0.750000 0.835413 0.128940 Mg\n0.750000 0.335413 0.371060 Mg\n0.250000 0.976881 0.561510 Mg\n0.250000 0.476881 0.938490 Mg\n0.750000 0.023119 0.438490 Mg\n0.750000 0.523119 0.061510 Mg\n0.250000 0.037060 0.310559 Mg\n0.250000 0.537060 0.189441 Mg\n0.750000 0.962940 0.689441 Mg\n0.750000 0.462940 0.810559 Mg\n0.250000 0.234042 0.274110 Mg\n0.250000 0.734042 0.225890 Mg\n0.750000 0.765958 0.725890 Mg\n0.750000 0.265958 0.774110 Mg\n0.250000 0.132014 0.016077 Ge\n0.250000 0.632014 0.483923 Ge\n0.750000 0.867986 0.983923 Ge\n0.750000 0.367986 0.516077 Ge\n0.250000 0.350313 0.825684 Ge\n0.250000 0.850313 0.674316 Ge\n0.750000 0.649687 0.174316 Ge\n0.750000 0.149687 0.325684 Ge\n0.250000 0.743623 0.378865 Ge\n0.250000 0.243623 0.121135 Ge\n0.750000 0.256377 0.621135 Ge\n0.750000 0.756377 0.878865 Ge\n0.250000 0.421447 0.309448 Ge\n0.250000 0.921447 0.190552 Ge\n0.750000 0.578553 0.690552 Ge\n0.750000 0.078553 0.809448 Ge\n0.250000 0.912966 0.424661 Ge\n0.250000 0.412966 0.075339 Ge\n0.750000 0.087034 0.575339 Ge\n0.750000 0.587034 0.924661 Ge\n",
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"formula_full": "Eu12 Mg20 Ge20",
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{
"id": "mp-1204415",
"created_at": "2022-09-04T14:46:53.007198Z",
"structure_string": "Mn20 As8 O48\n1.0\n5.651461 0.000000 0.000000\n0.000000 9.065001 0.000000\n0.000000 0.000000 17.954414\nMn As O\n20 8 48\ndirect\n0.780509 0.778929 0.566035 Mn\n0.219491 0.278929 0.933965 Mn\n0.719491 0.221071 0.066035 Mn\n0.280509 0.721071 0.433965 Mn\n0.554062 0.626803 0.972799 Mn\n0.445938 0.126803 0.527201 Mn\n0.945938 0.373197 0.472799 Mn\n0.054062 0.873197 0.027201 Mn\n0.560472 0.647610 0.786096 Mn\n0.439528 0.147610 0.713904 Mn\n0.939528 0.352390 0.286096 Mn\n0.060472 0.852390 0.213904 Mn\n0.057711 0.627278 0.877440 Mn\n0.942289 0.127278 0.622560 Mn\n0.442289 0.372722 0.377440 Mn\n0.557711 0.872722 0.122560 Mn\n0.097278 0.459320 0.703140 Mn\n0.902722 0.959320 0.796860 Mn\n0.402722 0.540680 0.203140 Mn\n0.597278 0.040680 0.296860 Mn\n0.604376 0.450181 0.626280 As\n0.395624 0.950181 0.873720 As\n0.895624 0.549819 0.126280 As\n0.104376 0.049819 0.373720 As\n0.686022 0.316085 0.874399 As\n0.313978 0.816085 0.625601 As\n0.813978 0.683915 0.374399 As\n0.186022 0.183915 0.125601 As\n0.247260 0.496005 0.940135 O\n0.752740 0.996005 0.559865 O\n0.252740 0.503995 0.440135 O\n0.747260 0.003995 0.059865 O\n0.864338 0.747748 0.807713 O\n0.135662 0.247748 0.692287 O\n0.635662 0.252252 0.307713 O\n0.364338 0.752252 0.192287 O\n0.894829 0.722454 0.964341 O\n0.105171 0.222454 0.535659 O\n0.605171 0.277546 0.464341 O\n0.394829 0.777546 0.035659 O\n0.241302 0.564153 0.784964 O\n0.758698 0.064153 0.715036 O\n0.258698 0.435847 0.284964 O\n0.741302 0.935847 0.215036 O\n0.964905 0.256237 0.857723 O\n0.035095 0.756237 0.642277 O\n0.535095 0.743763 0.357723 O\n0.464905 0.243763 0.142277 O\n0.709192 0.509720 0.878270 O\n0.290808 0.009720 0.621730 O\n0.790808 0.490280 0.378270 O\n0.209192 0.990280 0.121730 O\n0.462665 0.266157 0.815878 O\n0.537335 0.766157 0.684122 O\n0.037335 0.733843 0.315878 O\n0.962665 0.233843 0.184122 O\n0.569864 0.267148 0.960987 O\n0.430136 0.767148 0.539013 O\n0.930136 0.732852 0.460987 O\n0.069864 0.232852 0.039013 O\n0.605811 0.258164 0.621757 O\n0.394189 0.758164 0.878243 O\n0.894189 0.741836 0.121757 O\n0.105811 0.241836 0.378243 O\n0.732290 0.482852 0.713876 O\n0.267710 0.982852 0.786124 O\n0.767710 0.517148 0.213876 O\n0.232290 0.017148 0.286124 O\n0.790099 0.528525 0.562232 O\n0.209901 0.028525 0.937768 O\n0.709901 0.471475 0.062232 O\n0.290099 0.971475 0.437768 O\n0.319244 0.508210 0.621118 O\n0.680756 0.008210 0.878882 O\n0.180756 0.491790 0.121118 O\n0.819244 0.991790 0.378882 O\n",
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{
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{
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"structure_string": "Eu12 Sn8 Pd8\n1.0\n6.011944 0.000000 0.000000\n0.000000 8.812027 0.000000\n0.000000 0.000000 14.095126\nEu Sn Pd\n12 8 8\ndirect\n0.145905 0.392881 0.598379 Eu\n0.854095 0.607119 0.098379 Eu\n0.145905 0.107119 0.401621 Eu\n0.854095 0.892881 0.901621 Eu\n0.854095 0.607119 0.401621 Eu\n0.145905 0.392881 0.901621 Eu\n0.854095 0.892881 0.598379 Eu\n0.145905 0.107119 0.098379 Eu\n0.646401 0.250548 0.750000 Eu\n0.353599 0.749452 0.250000 Eu\n0.646401 0.249452 0.250000 Eu\n0.353599 0.750548 0.750000 Eu\n0.643205 0.250000 0.500000 Sn\n0.356795 0.750000 0.000000 Sn\n0.356795 0.750000 0.500000 Sn\n0.643205 0.250000 0.000000 Sn\n0.149950 0.102139 0.750000 Sn\n0.850050 0.897861 0.250000 Sn\n0.149950 0.397861 0.250000 Sn\n0.850050 0.602139 0.750000 Sn\n0.381027 0.032401 0.588724 Pd\n0.618973 0.967599 0.088724 Pd\n0.381027 0.467599 0.411276 Pd\n0.618973 0.532401 0.911276 Pd\n0.618973 0.967599 0.411276 Pd\n0.381027 0.032401 0.911276 Pd\n0.618973 0.532401 0.588724 Pd\n0.381027 0.467599 0.088724 Pd\n",
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"id": "mp-531842",
"created_at": "2022-09-04T14:40:08.395275Z",
"structure_string": "Mn14 V10 O32\n1.0\n4.818659 0.000011 -3.408513\n-0.000231 12.174201 -0.000366\n0.256747 -0.001175 10.591024\nMn V O\n14 10 32\ndirect\n0.120998 0.130107 0.620866 Mn\n0.125082 0.624952 0.624992 Mn\n0.493238 0.251275 0.993280 Mn\n0.506762 0.748725 0.006720 Mn\n0.121009 0.369888 0.120876 Mn\n0.125081 0.875035 0.124988 Mn\n0.500000 0.000000 0.500000 Mn\n0.493233 0.248726 0.493276 Mn\n0.506767 0.751274 0.506724 Mn\n0.874919 0.124965 0.875012 Mn\n0.878991 0.630112 0.879124 Mn\n0.500000 0.500000 0.000000 Mn\n0.874918 0.375048 0.375008 Mn\n0.879002 0.869893 0.379134 Mn\n0.505242 0.378063 0.746125 V\n0.494753 0.878068 0.753883 V\n0.500000 0.500000 0.500000 V\n0.505247 0.121932 0.246117 V\n0.494758 0.621937 0.253875 V\n0.986753 0.378121 0.746043 V\n0.013244 0.878124 0.753959 V\n0.500000 0.000000 0.000000 V\n0.986756 0.121876 0.246041 V\n0.013247 0.621879 0.253957 V\n0.239758 0.376970 0.974549 O\n0.259570 0.877023 0.986102 O\n0.248399 0.268378 0.748477 O\n0.265635 0.997275 0.765558 O\n0.247677 0.485640 0.747737 O\n0.258644 0.761037 0.758531 O\n0.709437 0.377046 0.974572 O\n0.712726 0.877106 0.985978 O\n0.239770 0.123023 0.474550 O\n0.259570 0.622975 0.486108 O\n0.287261 0.377114 0.514027 O\n0.290574 0.877055 0.525431 O\n0.247681 0.014360 0.247726 O\n0.248405 0.231620 0.248485 O\n0.265638 0.502727 0.265543 O\n0.258655 0.738967 0.258541 O\n0.741345 0.261033 0.741459 O\n0.734362 0.497273 0.734457 O\n0.751595 0.768380 0.751515 O\n0.752319 0.985640 0.752274 O\n0.709426 0.122945 0.474569 O\n0.712739 0.622886 0.485973 O\n0.740430 0.377025 0.513892 O\n0.760230 0.876977 0.525450 O\n0.290563 0.622954 0.025428 O\n0.287274 0.122894 0.014022 O\n0.734365 0.002725 0.234442 O\n0.741356 0.238963 0.241469 O\n0.752323 0.514360 0.252263 O\n0.751601 0.731622 0.251523 O\n0.740430 0.122977 0.013898 O\n0.760242 0.623030 0.025451 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 4.7048055658084476,
"density_atomic": 0.088613397611854,
"volume": 631.9586147152625,
"volume_molar": 6.795970950553424,
"formula_full": "Mn14 V10 O32",
"formula_reduced": "Mn7V5O16",
"formula_anonymous": "A5B7C16",
"energy": -503.38379035,
"energy_per_atom": -8.988996256250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.04779035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0008006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.607000Z",
"spacegroup": 58
}
]
}