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{
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{
"id": "mp-2654",
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{
"id": "mp-1188814",
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"structure_string": "Al12 Ru4\n1.0\n2.729539 -4.727700 0.000000\n2.729539 4.727700 0.000000\n0.000000 0.000000 8.942606\nAl Ru\n12 4\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.836452 0.672904 0.250000 Al\n0.327096 0.163548 0.250000 Al\n0.836452 0.163548 0.250000 Al\n0.163548 0.327096 0.750000 Al\n0.672904 0.836452 0.750000 Al\n0.163548 0.836452 0.750000 Al\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.333333 0.666667 0.250000 Ru\n0.666667 0.333333 0.750000 Ru\n",
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"elements": [
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"formula_full": "Al12 Ru4",
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},
{
"id": "mp-16529",
"created_at": "2022-09-04T14:43:13.537850Z",
"structure_string": "Al12 Ru2\n1.0\n3.279928 -3.750942 0.000000\n3.279928 3.750942 0.000000\n0.000000 0.000000 9.039062\nAl Ru\n12 2\ndirect\n0.680820 0.319180 0.000000 Al\n0.319180 0.680820 0.500000 Al\n0.319180 0.680820 0.000000 Al\n0.680820 0.319180 0.500000 Al\n0.140545 0.140545 0.099563 Al\n0.859455 0.859455 0.599563 Al\n0.140545 0.140545 0.400437 Al\n0.859455 0.859455 0.900437 Al\n0.978127 0.618150 0.250000 Al\n0.021873 0.381850 0.750000 Al\n0.618150 0.978127 0.250000 Al\n0.381850 0.021873 0.750000 Al\n0.463568 0.463568 0.250000 Ru\n0.536432 0.536432 0.750000 Ru\n",
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"formula_full": "Al12 Ru2",
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"updated_at": "2021-11-28T01:36:05.949000Z",
"spacegroup": 63
},
{
"id": "mp-16528",
"created_at": "2022-09-04T14:42:22.488981Z",
"structure_string": "Al12 Re2\n1.0\n3.314902 -3.821402 0.000000\n3.314902 3.821402 0.000000\n0.000000 0.000000 9.033693\nAl Re\n12 2\ndirect\n0.674805 0.325195 0.500000 Al\n0.674805 0.325195 0.000000 Al\n0.325195 0.674805 0.500000 Al\n0.325195 0.674805 0.000000 Al\n0.870997 0.870997 0.898771 Al\n0.129003 0.129003 0.101229 Al\n0.870997 0.870997 0.601229 Al\n0.129003 0.129003 0.398770 Al\n0.609875 0.968945 0.250000 Al\n0.031055 0.390125 0.750000 Al\n0.390125 0.031055 0.750000 Al\n0.968945 0.609875 0.250000 Al\n0.546158 0.546158 0.750000 Re\n0.453842 0.453842 0.250000 Re\n",
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"elements": [
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"formula_full": "Al12 Re2",
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"spacegroup": 63
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{
"id": "mp-1648",
"created_at": "2022-09-04T14:39:22.150775Z",
"structure_string": "Al12 Re1\n1.0\n-3.768362 3.768362 3.768362\n3.768362 -3.768362 3.768362\n3.768362 3.768362 -3.768362\nAl Re\n12 1\ndirect\n0.691745 0.879718 0.187973 Al\n0.812027 0.308255 0.120282 Al\n0.503771 0.812027 0.691745 Al\n0.812027 0.691745 0.503771 Al\n0.496229 0.187973 0.308255 Al\n0.187973 0.691745 0.879718 Al\n0.879718 0.187973 0.691745 Al\n0.120282 0.812027 0.308255 Al\n0.187973 0.308255 0.496229 Al\n0.691745 0.503771 0.812027 Al\n0.308255 0.496229 0.187973 Al\n0.308255 0.120282 0.812027 Al\n0.000000 0.000000 0.000000 Re\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:23.746000Z",
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{
"id": "mp-1229262",
"created_at": "2022-09-04T14:39:16.572622Z",
"structure_string": "Al12 P8 O64\n1.0\n7.168213 0.000000 0.000000\n0.000000 9.951167 0.000000\n0.000000 0.000000 17.517654\nAl P O\n12 8 64\ndirect\n0.846372 0.788206 0.250000 Al\n0.346372 0.711794 0.250000 Al\n0.153628 0.211794 0.750000 Al\n0.653628 0.288206 0.750000 Al\n0.862799 0.229816 0.018006 Al\n0.362799 0.270184 0.481994 Al\n0.137201 0.770184 0.518006 Al\n0.637201 0.729816 0.981994 Al\n0.137201 0.770184 0.981994 Al\n0.637201 0.729816 0.518006 Al\n0.862799 0.229816 0.481994 Al\n0.362799 0.270184 0.018006 Al\n0.890107 0.931172 0.089087 P\n0.390107 0.568828 0.410913 P\n0.109893 0.068828 0.589087 P\n0.609893 0.431172 0.910913 P\n0.109893 0.068828 0.910913 P\n0.609893 0.431172 0.589087 P\n0.890107 0.931172 0.410913 P\n0.390107 0.568828 0.089087 P\n0.606910 0.202605 0.026117 O\n0.106910 0.297395 0.473883 O\n0.393090 0.797395 0.526117 O\n0.893090 0.702605 0.973883 O\n0.393090 0.797395 0.973883 O\n0.893090 0.702605 0.526117 O\n0.606910 0.202605 0.473883 O\n0.106910 0.297395 0.026117 O\n0.786247 0.297538 0.118862 O\n0.286247 0.202462 0.381138 O\n0.213753 0.702462 0.618862 O\n0.713753 0.797538 0.881138 O\n0.213753 0.702462 0.881138 O\n0.713753 0.797538 0.618862 O\n0.786247 0.297538 0.381138 O\n0.286247 0.202462 0.118862 O\n0.915808 0.084894 0.080834 O\n0.415808 0.415106 0.419166 O\n0.084192 0.915106 0.580834 O\n0.584192 0.584894 0.919166 O\n0.084192 0.915106 0.919166 O\n0.584192 0.584894 0.580834 O\n0.915808 0.084894 0.419166 O\n0.415808 0.415106 0.080834 O\n0.601316 0.735229 0.250000 O\n0.101316 0.764771 0.250000 O\n0.398684 0.264771 0.750000 O\n0.898684 0.235229 0.750000 O\n0.829957 0.905415 0.171083 O\n0.329957 0.594585 0.328917 O\n0.170043 0.094585 0.671083 O\n0.670043 0.405415 0.828917 O\n0.170043 0.094585 0.828917 O\n0.670043 0.405415 0.671083 O\n0.829957 0.905415 0.328917 O\n0.329957 0.594585 0.171083 O\n0.576594 0.638309 0.070126 O\n0.076594 0.861691 0.429874 O\n0.423406 0.361691 0.570126 O\n0.923406 0.138309 0.929874 O\n0.423406 0.361691 0.929874 O\n0.923406 0.138309 0.570126 O\n0.576594 0.638309 0.429874 O\n0.076594 0.861691 0.070126 O\n0.736705 0.881503 0.031682 O\n0.236705 0.618497 0.468318 O\n0.263295 0.118497 0.531682 O\n0.763295 0.381503 0.968318 O\n0.263295 0.118497 0.968318 O\n0.763295 0.381503 0.531682 O\n0.736705 0.881503 0.468318 O\n0.236705 0.618497 0.031682 O\n0.901586 0.647235 0.176483 O\n0.401586 0.852765 0.323517 O\n0.098414 0.352765 0.676483 O\n0.598414 0.147235 0.823517 O\n0.098414 0.352765 0.823517 O\n0.598414 0.147235 0.676483 O\n0.901586 0.647235 0.323517 O\n0.401586 0.852765 0.176483 O\n0.752353 0.239874 0.250000 O\n0.252353 0.260126 0.250000 O\n0.247647 0.760126 0.750000 O\n0.747647 0.739874 0.750000 O\n",
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"elements": [
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"formula_full": "Al12 P8 O64",
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{
"id": "mp-1215114",
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"structure_string": "Al12 P8 H24 O44\n1.0\n6.535249 0.000000 0.000000\n0.000000 10.471273 0.000000\n0.000000 0.000000 16.984319\nAl P H O\n12 8 24 44\ndirect\n0.076983 0.215061 0.157798 Al\n0.923017 0.784939 0.657798 Al\n0.576983 0.284939 0.157798 Al\n0.423017 0.715061 0.657798 Al\n0.338017 0.249467 0.406021 Al\n0.661983 0.750533 0.906021 Al\n0.838017 0.250533 0.406021 Al\n0.161983 0.749467 0.906021 Al\n0.050441 0.272448 0.714960 Al\n0.949559 0.727552 0.214960 Al\n0.550441 0.227552 0.714960 Al\n0.449559 0.772448 0.214960 Al\n0.075108 0.028193 0.000806 P\n0.924892 0.971807 0.500806 P\n0.575108 0.471807 0.000806 P\n0.424892 0.528193 0.500806 P\n0.353639 0.067551 0.263914 P\n0.646361 0.932449 0.763914 P\n0.853639 0.432449 0.263914 P\n0.146361 0.567551 0.763914 P\n0.012089 0.152257 0.766889 H\n0.987911 0.847743 0.266889 H\n0.512089 0.347743 0.766889 H\n0.487911 0.652257 0.266889 H\n0.289320 0.366031 0.089263 H\n0.710680 0.633969 0.589263 H\n0.789320 0.133969 0.089263 H\n0.210680 0.866031 0.589263 H\n0.268826 0.164447 0.615924 H\n0.731174 0.835553 0.115924 H\n0.768826 0.335553 0.615924 H\n0.231174 0.664447 0.115924 H\n0.348060 0.420366 0.369624 H\n0.651940 0.579634 0.869624 H\n0.848060 0.079634 0.369624 H\n0.151940 0.920366 0.869624 H\n0.320649 0.360989 0.574609 H\n0.679351 0.639011 0.074609 H\n0.820649 0.139011 0.574609 H\n0.179351 0.860989 0.074609 H\n0.236963 0.013074 0.464197 H\n0.763037 0.986926 0.964197 H\n0.736963 0.486926 0.464197 H\n0.263037 0.513074 0.964197 H\n0.142413 0.091646 0.225945 O\n0.857587 0.908354 0.725945 O\n0.642413 0.408354 0.225945 O\n0.357587 0.591646 0.725945 O\n0.329588 0.492957 0.014835 O\n0.670412 0.507043 0.514835 O\n0.829588 0.007043 0.014835 O\n0.170412 0.992957 0.514835 O\n0.309244 0.305611 0.132658 O\n0.690756 0.694389 0.632658 O\n0.809244 0.194389 0.132658 O\n0.190756 0.805611 0.632658 O\n0.313971 0.396508 0.521243 O\n0.686029 0.603492 0.021243 O\n0.813971 0.103492 0.521243 O\n0.186029 0.896508 0.021243 O\n0.135945 0.124014 0.062676 O\n0.864055 0.875986 0.562676 O\n0.635945 0.375986 0.062676 O\n0.364055 0.624014 0.562676 O\n0.346537 0.095913 0.352873 O\n0.653463 0.904087 0.852873 O\n0.846537 0.404087 0.352873 O\n0.153463 0.595913 0.852873 O\n0.015311 0.349182 0.224165 O\n0.984689 0.650818 0.724165 O\n0.515311 0.150818 0.224165 O\n0.484689 0.849182 0.724165 O\n0.205031 0.733202 0.154177 O\n0.794969 0.266798 0.654177 O\n0.705031 0.766798 0.154177 O\n0.294969 0.233202 0.654177 O\n0.090070 0.423901 0.751919 O\n0.909930 0.576099 0.251919 O\n0.590070 0.076099 0.751919 O\n0.409930 0.923901 0.251919 O\n0.380776 0.552859 0.414949 O\n0.619224 0.447141 0.914949 O\n0.880776 0.947141 0.414949 O\n0.119224 0.052859 0.914949 O\n0.087672 0.241467 0.438554 O\n0.912328 0.758533 0.938554 O\n0.587672 0.258533 0.438554 O\n0.412328 0.741467 0.938554 O\n",
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{
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"id": "mp-541338",
"created_at": "2022-09-04T14:43:21.552869Z",
"structure_string": "Al12 P12 O48\n1.0\n6.430745 6.950229 0.000000\n-6.430745 6.950229 0.000000\n0.000000 0.079728 18.785864\nAl P O\n12 12 48\ndirect\n0.928021 0.850333 0.334076 Al\n0.149667 0.071979 0.165924 Al\n0.071979 0.149667 0.665924 Al\n0.850333 0.928021 0.834076 Al\n0.656848 0.108964 0.561628 Al\n0.891036 0.343152 0.938372 Al\n0.343152 0.891036 0.438372 Al\n0.108964 0.656848 0.061628 Al\n0.133683 0.324491 0.449708 Al\n0.675509 0.866317 0.050292 Al\n0.866317 0.675509 0.550292 Al\n0.324491 0.133683 0.949708 Al\n0.673943 0.867815 0.445947 P\n0.132185 0.326057 0.054053 P\n0.326057 0.132185 0.554053 P\n0.867815 0.673943 0.945947 P\n0.880859 0.341207 0.562676 P\n0.658793 0.119141 0.937324 P\n0.119141 0.658793 0.437324 P\n0.341207 0.880859 0.062676 P\n0.148501 0.084699 0.334506 P\n0.915301 0.851499 0.165494 P\n0.851499 0.915301 0.665494 P\n0.084699 0.148501 0.834506 P\n0.127012 0.230772 0.369853 O\n0.769228 0.872988 0.130147 O\n0.872988 0.769228 0.630147 O\n0.230772 0.127012 0.869853 O\n0.973765 0.311943 0.495982 O\n0.688057 0.026235 0.004018 O\n0.026235 0.688057 0.504018 O\n0.311943 0.973765 0.995982 O\n0.745749 0.263174 0.555108 O\n0.736826 0.254251 0.944892 O\n0.254251 0.736826 0.444892 O\n0.263174 0.745749 0.055108 O\n0.679048 0.013582 0.481871 O\n0.986418 0.320952 0.018129 O\n0.320952 0.986418 0.518129 O\n0.013582 0.679048 0.981871 O\n0.766694 0.864793 0.378997 O\n0.135207 0.233306 0.121003 O\n0.233306 0.135207 0.621003 O\n0.864793 0.766694 0.878997 O\n0.012036 0.007792 0.344358 O\n0.992208 0.987964 0.155642 O\n0.987964 0.992208 0.655642 O\n0.007792 0.012036 0.844358 O\n0.275377 0.997191 0.367926 O\n0.002809 0.724623 0.132074 O\n0.724623 0.002809 0.632074 O\n0.997191 0.275377 0.867926 O\n0.162026 0.500138 0.430289 O\n0.499862 0.837974 0.069711 O\n0.837974 0.499862 0.569711 O\n0.500138 0.162026 0.930289 O\n0.894328 0.819509 0.244629 O\n0.180491 0.105672 0.255371 O\n0.105672 0.180491 0.755371 O\n0.819509 0.894328 0.744629 O\n0.477645 0.156346 0.576798 O\n0.843654 0.522355 0.923202 O\n0.522355 0.843654 0.423202 O\n0.156346 0.477645 0.076798 O\n0.962390 0.290602 0.630223 O\n0.709398 0.037610 0.869777 O\n0.037610 0.709398 0.369777 O\n0.290602 0.962390 0.130223 O\n0.273831 0.251346 0.502252 O\n0.748654 0.726169 0.997748 O\n0.726169 0.748654 0.497748 O\n0.251346 0.273831 0.002252 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.447107869503017,
"density_atomic": 0.042875670419580764,
"volume": 1679.2740333949048,
"volume_molar": 14.045589727384804,
"formula_full": "Al12 P12 O48",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -571.24786092,
"energy_per_atom": -7.9339980683333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.27186092,
"band_gap": 5.6128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.606000Z",
"spacegroup": 15
}
]
}