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{
"id": "mp-1186534",
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{
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"spacegroup": 217
},
{
"id": "mp-559145",
"created_at": "2022-09-04T14:47:02.052494Z",
"structure_string": "Al24 P24 O96\n1.0\n6.932818 -12.007993 0.000000\n6.932818 12.007993 0.000000\n0.000000 0.000000 20.197266\nAl P O\n24 24 96\ndirect\n0.563076 0.668172 0.326827 Al\n0.996568 0.227501 0.576068 Al\n0.230933 0.003432 0.576068 Al\n0.563076 0.894904 0.173173 Al\n0.996568 0.769067 0.923932 Al\n0.105096 0.436924 0.326827 Al\n0.668172 0.563076 0.826827 Al\n0.230933 0.227501 0.923932 Al\n0.227501 0.996568 0.076068 Al\n0.772499 0.769067 0.576068 Al\n0.772499 0.003432 0.923932 Al\n0.894904 0.331828 0.826827 Al\n0.668172 0.105096 0.673173 Al\n0.331828 0.436924 0.173173 Al\n0.436924 0.331828 0.673173 Al\n0.331828 0.894904 0.326827 Al\n0.894904 0.563076 0.673173 Al\n0.003432 0.772499 0.423932 Al\n0.436924 0.105096 0.826827 Al\n0.105096 0.668172 0.173173 Al\n0.769067 0.996568 0.423932 Al\n0.003432 0.230933 0.076068 Al\n0.769067 0.772499 0.076068 Al\n0.227501 0.230933 0.423932 Al\n0.003749 0.230831 0.920551 P\n0.104178 0.439506 0.170107 P\n0.996251 0.769169 0.079449 P\n0.895822 0.335328 0.670107 P\n0.335328 0.895822 0.170107 P\n0.772918 0.003749 0.079449 P\n0.769169 0.772918 0.920551 P\n0.439506 0.335328 0.829893 P\n0.769169 0.996251 0.579449 P\n0.230831 0.003749 0.420551 P\n0.895822 0.560494 0.829893 P\n0.230831 0.227082 0.079449 P\n0.560494 0.895822 0.329893 P\n0.227082 0.996251 0.920551 P\n0.772918 0.769169 0.420551 P\n0.664672 0.560494 0.670107 P\n0.227082 0.230831 0.579449 P\n0.560494 0.664672 0.170107 P\n0.335328 0.439506 0.329893 P\n0.003749 0.772918 0.579449 P\n0.439506 0.104178 0.670107 P\n0.104178 0.664672 0.329893 P\n0.996251 0.227082 0.420551 P\n0.664672 0.104178 0.829893 P\n0.308752 0.322361 0.125499 O\n0.677639 0.691248 0.374501 O\n0.459023 0.906509 0.348355 O\n0.910710 0.801731 0.589296 O\n0.308752 0.986391 0.374501 O\n0.240010 0.124393 0.096864 O\n0.691248 0.677639 0.874501 O\n0.004234 0.267208 0.992722 O\n0.593762 0.665189 0.242912 O\n0.540977 0.093491 0.651645 O\n0.322361 0.013609 0.874501 O\n0.737027 0.732792 0.492722 O\n0.691248 0.013609 0.625499 O\n0.406238 0.071427 0.742912 O\n0.459023 0.552513 0.151645 O\n0.757479 0.531901 0.658537 O\n0.093491 0.552513 0.348355 O\n0.240010 0.115617 0.403136 O\n0.242521 0.774422 0.158537 O\n0.317921 0.342212 0.374046 O\n0.342212 0.317921 0.874046 O\n0.540977 0.447487 0.848355 O\n0.262973 0.267208 0.507278 O\n0.267208 0.004234 0.492722 O\n0.891021 0.801731 0.910704 O\n0.986391 0.677639 0.625499 O\n0.013609 0.322361 0.374501 O\n0.013609 0.691248 0.125499 O\n0.108979 0.910710 0.410704 O\n0.910710 0.108979 0.910704 O\n0.093491 0.540977 0.151645 O\n0.657788 0.975710 0.374046 O\n0.875607 0.115617 0.096864 O\n0.682079 0.024290 0.874046 O\n0.665189 0.071427 0.757088 O\n0.225578 0.757479 0.341463 O\n0.322361 0.308752 0.625499 O\n0.267208 0.262973 0.007278 O\n0.242521 0.468099 0.341463 O\n0.531901 0.774422 0.341463 O\n0.198270 0.108979 0.589296 O\n0.665189 0.593762 0.742912 O\n0.884383 0.124393 0.403136 O\n0.759990 0.884383 0.596864 O\n0.089290 0.891021 0.089296 O\n0.089290 0.198270 0.410704 O\n0.995766 0.262973 0.492722 O\n0.342212 0.024290 0.625954 O\n0.198270 0.089290 0.910704 O\n0.884383 0.759990 0.096864 O\n0.906509 0.447487 0.651645 O\n0.801731 0.891021 0.410704 O\n0.225578 0.468099 0.158537 O\n0.447487 0.540977 0.348355 O\n0.334811 0.406238 0.257088 O\n0.732792 0.737027 0.992722 O\n0.334811 0.928573 0.242912 O\n0.975710 0.317921 0.625954 O\n0.552513 0.459023 0.651645 O\n0.677639 0.986391 0.125499 O\n0.406238 0.334811 0.757088 O\n0.004234 0.737027 0.507278 O\n0.986391 0.308752 0.874501 O\n0.801731 0.910710 0.089296 O\n0.875607 0.759990 0.403136 O\n0.891021 0.089290 0.589296 O\n0.468099 0.225578 0.658537 O\n0.593762 0.928573 0.257088 O\n0.115617 0.240010 0.903136 O\n0.757479 0.225578 0.841463 O\n0.928573 0.593762 0.757088 O\n0.108979 0.198270 0.089296 O\n0.071427 0.665189 0.257088 O\n0.262973 0.995766 0.992722 O\n0.447487 0.906509 0.151645 O\n0.124393 0.884383 0.903136 O\n0.024290 0.342212 0.125954 O\n0.071427 0.406238 0.242912 O\n0.995766 0.732792 0.007278 O\n0.906509 0.459023 0.848355 O\n0.124393 0.240010 0.596864 O\n0.115617 0.875607 0.596864 O\n0.975710 0.657788 0.874046 O\n0.317921 0.975710 0.125954 O\n0.774422 0.242521 0.658537 O\n0.732792 0.995766 0.507278 O\n0.657788 0.682079 0.125954 O\n0.737027 0.004234 0.007278 O\n0.024290 0.682079 0.374046 O\n0.682079 0.657788 0.625954 O\n0.774422 0.531901 0.841463 O\n0.531901 0.757479 0.158537 O\n0.552513 0.093491 0.848355 O\n0.759990 0.875607 0.903136 O\n0.928573 0.334811 0.742912 O\n0.468099 0.242521 0.841463 O\n",
"nsites": 144,
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"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4452722605767314,
"density_atomic": 0.042821284036228646,
"volume": 3362.8136857869517,
"volume_molar": 14.063428726016276,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.35971053,
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"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 163
},
{
"id": "mp-1181506",
"created_at": "2022-09-04T14:47:02.058896Z",
"structure_string": "Dy4 V4 Sb12\n1.0\n5.965590 0.000000 0.000000\n0.000000 6.255350 0.000000\n0.000000 0.000000 12.835222\nDy V Sb\n4 4 12\ndirect\n0.750000 0.496259 0.310477 Dy\n0.250000 0.503741 0.689523 Dy\n0.250000 0.003741 0.310477 Dy\n0.750000 0.996259 0.689523 Dy\n0.500000 0.250000 0.900188 V\n0.000000 0.750000 0.099812 V\n0.500000 0.750000 0.099812 V\n0.000000 0.250000 0.900188 V\n0.750000 0.394372 0.066038 Sb\n0.250000 0.605628 0.933962 Sb\n0.250000 0.105628 0.066038 Sb\n0.750000 0.894372 0.933962 Sb\n0.750000 0.005498 0.227184 Sb\n0.250000 0.994502 0.772816 Sb\n0.250000 0.494502 0.227184 Sb\n0.750000 0.505498 0.772816 Sb\n0.500000 0.250000 0.501786 Sb\n0.000000 0.750000 0.498214 Sb\n0.500000 0.750000 0.498214 Sb\n0.000000 0.250000 0.501786 Sb\n",
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"formula_full": "Dy4 V4 Sb12",
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{
"id": "mp-1049221",
"created_at": "2022-09-04T14:47:02.064702Z",
"structure_string": "La2 Zn2 Cr4 O12\n1.0\n5.333301 0.000000 0.000000\n0.000000 5.403826 0.000000\n0.000000 0.000000 7.795895\nLa Zn Cr O\n2 2 4 12\ndirect\n0.005064 0.713120 0.000000 La\n0.505064 0.286880 0.500000 La\n0.492004 0.222122 0.000000 Zn\n0.992004 0.777878 0.500000 Zn\n0.496688 0.754945 0.248600 Cr\n0.996688 0.245055 0.748600 Cr\n0.496688 0.754945 0.751400 Cr\n0.996688 0.245055 0.251400 Cr\n0.076892 0.195529 0.500000 O\n0.223390 0.964926 0.799745 O\n0.223390 0.964926 0.200255 O\n0.317814 0.449291 0.805717 O\n0.317814 0.449291 0.194283 O\n0.375076 0.728329 0.500000 O\n0.576892 0.804471 0.000000 O\n0.723390 0.035074 0.299745 O\n0.723390 0.035074 0.700255 O\n0.817814 0.550709 0.305717 O\n0.817814 0.550709 0.694283 O\n0.875076 0.271671 0.000000 O\n",
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"formula_full": "La2 Zn2 Cr4 O12",
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},
{
"id": "mp-1182751",
"created_at": "2022-09-04T14:47:02.119000Z",
"structure_string": "Ca4 Mn4 Be8 Si20 O68\n1.0\n8.633411 0.000000 0.000000\n0.000000 4.773780 0.000000\n0.000000 4.669290 31.870491\nCa Mn Be Si O\n4 4 8 20 68\ndirect\n0.247055 0.910879 0.083408 Ca\n0.747055 0.089121 0.416592 Ca\n0.752945 0.089121 0.916592 Ca\n0.252945 0.910879 0.583408 Ca\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500597 0.498477 0.056882 Be\n0.000597 0.501523 0.443118 Be\n0.499542 0.612781 0.443282 Be\n0.999542 0.387219 0.056718 Be\n0.499403 0.501523 0.943118 Be\n0.999403 0.498477 0.556882 Be\n0.500458 0.387219 0.556718 Be\n0.000458 0.612781 0.943282 Be\n0.248369 0.502743 0.999135 Si\n0.748369 0.497257 0.500865 Si\n0.751631 0.497257 0.000865 Si\n0.251631 0.502743 0.499135 Si\n0.922413 0.883962 0.228618 Si\n0.422413 0.116038 0.271382 Si\n0.077784 0.341865 0.271291 Si\n0.577784 0.658135 0.228709 Si\n0.077587 0.116038 0.771382 Si\n0.577587 0.883962 0.728618 Si\n0.922216 0.658135 0.728709 Si\n0.422216 0.341865 0.771291 Si\n0.365442 0.376233 0.865838 Si\n0.865442 0.623767 0.634162 Si\n0.634489 0.108734 0.633959 Si\n0.134489 0.891266 0.866041 Si\n0.634558 0.623767 0.134162 Si\n0.134558 0.376233 0.365838 Si\n0.365511 0.891266 0.366041 Si\n0.865511 0.108734 0.133959 Si\n0.356454 0.340242 0.968977 O\n0.856454 0.659758 0.531023 O\n0.639027 0.262216 0.529276 O\n0.139027 0.737784 0.970724 O\n0.643546 0.659758 0.031023 O\n0.143546 0.340242 0.468977 O\n0.360973 0.737784 0.470724 O\n0.860973 0.262216 0.029276 O\n0.350606 0.679890 0.029933 O\n0.850606 0.320110 0.470067 O\n0.645989 0.753324 0.472142 O\n0.145989 0.246676 0.027858 O\n0.649394 0.320110 0.970067 O\n0.149394 0.679890 0.529933 O\n0.354011 0.246676 0.527858 O\n0.854011 0.753324 0.972142 O\n0.443558 0.845874 0.247160 O\n0.943558 0.154126 0.252840 O\n0.556514 0.340288 0.253067 O\n0.056514 0.659712 0.246933 O\n0.556442 0.154126 0.752840 O\n0.056442 0.845874 0.747160 O\n0.443486 0.659712 0.746933 O\n0.943486 0.340288 0.753067 O\n0.249750 0.241147 0.760027 O\n0.749750 0.758853 0.739973 O\n0.750250 0.758853 0.239973 O\n0.250250 0.241147 0.260027 O\n0.250530 0.115574 0.884475 O\n0.750530 0.884426 0.615525 O\n0.749470 0.884426 0.115525 O\n0.249470 0.115574 0.384475 O\n0.249404 0.645537 0.854148 O\n0.749404 0.354463 0.645852 O\n0.750596 0.354463 0.145852 O\n0.250596 0.645537 0.354148 O\n0.446395 0.316893 0.821633 O\n0.946395 0.683107 0.678367 O\n0.553678 0.960183 0.678049 O\n0.053678 0.039817 0.821951 O\n0.553605 0.683107 0.178367 O\n0.053605 0.316893 0.321633 O\n0.446322 0.039817 0.321951 O\n0.946322 0.960183 0.178049 O\n0.508141 0.421288 0.897141 O\n0.008141 0.578712 0.602859 O\n0.492183 0.215920 0.602403 O\n0.992183 0.784080 0.897597 O\n0.491859 0.578712 0.102859 O\n0.991859 0.421288 0.397141 O\n0.507817 0.784080 0.397597 O\n0.007817 0.215920 0.102403 O\n0.466866 0.172888 0.048556 O\n0.966866 0.827112 0.451444 O\n0.529903 0.275827 0.451285 O\n0.029903 0.724173 0.048715 O\n0.533134 0.827112 0.951444 O\n0.033134 0.172888 0.548556 O\n0.470097 0.724173 0.548715 O\n0.970097 0.275827 0.951285 O\n0.285076 0.233818 0.155211 O\n0.785076 0.766182 0.344789 O\n0.714911 0.543846 0.344619 O\n0.214911 0.456154 0.155381 O\n0.714924 0.766182 0.844789 O\n0.214924 0.233818 0.655211 O\n0.285089 0.456154 0.655381 O\n0.785089 0.543846 0.844619 O\n",
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"elements": [
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],
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"density": 2.657132953383654,
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"formula_full": "Ca4 Mn4 Be8 Si20 O68",
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