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{
"id": "mp-647281",
"created_at": "2022-09-04T14:41:16.984973Z",
"structure_string": "Sm20 B40 O90\n1.0\n2.242183 12.854025 0.000000\n-2.242183 12.854025 0.000000\n0.000000 4.317983 24.787068\nSm B O\n20 40 90\ndirect\n0.261891 0.865098 0.929365 Sm\n0.180297 0.535953 0.291721 Sm\n0.920736 0.388049 0.540527 Sm\n0.577398 0.989998 0.130380 Sm\n0.341775 0.680852 0.321660 Sm\n0.658225 0.319148 0.678340 Sm\n0.535953 0.180297 0.791721 Sm\n0.422602 0.010002 0.869620 Sm\n0.464047 0.819703 0.208279 Sm\n0.388049 0.920736 0.040527 Sm\n0.738109 0.134902 0.070635 Sm\n0.134902 0.738109 0.570635 Sm\n0.680852 0.341775 0.821660 Sm\n0.319148 0.658225 0.178340 Sm\n0.079264 0.611951 0.459473 Sm\n0.989998 0.577398 0.630380 Sm\n0.611951 0.079264 0.959473 Sm\n0.010002 0.422602 0.369620 Sm\n0.819703 0.464047 0.708279 Sm\n0.865098 0.261891 0.429365 Sm\n0.768636 0.376115 0.031137 B\n0.568180 0.134825 0.558159 B\n0.921027 0.574799 0.781913 B\n0.225278 0.877137 0.725293 B\n0.078973 0.425201 0.218087 B\n0.073681 0.727325 0.691333 B\n0.639021 0.968604 0.366222 B\n0.846202 0.214699 0.565950 B\n0.967910 0.514495 0.961509 B\n0.926319 0.272675 0.308667 B\n0.543900 0.164066 0.662305 B\n0.122863 0.774722 0.774707 B\n0.425201 0.078973 0.718087 B\n0.431820 0.865175 0.441841 B\n0.036719 0.777355 0.876081 B\n0.727325 0.073681 0.191333 B\n0.031396 0.360979 0.133778 B\n0.272675 0.926319 0.808667 B\n0.032090 0.485505 0.038491 B\n0.360979 0.031396 0.633778 B\n0.574799 0.921027 0.281913 B\n0.376115 0.768636 0.531137 B\n0.963281 0.222645 0.123919 B\n0.623885 0.231364 0.468863 B\n0.214699 0.846202 0.065950 B\n0.153798 0.785301 0.434050 B\n0.231364 0.623885 0.968863 B\n0.514495 0.967910 0.461509 B\n0.835934 0.456100 0.837695 B\n0.785301 0.153798 0.934050 B\n0.865175 0.431820 0.941841 B\n0.134825 0.568180 0.058159 B\n0.777355 0.036719 0.376081 B\n0.485505 0.032090 0.538491 B\n0.774722 0.122863 0.274707 B\n0.222645 0.963281 0.623919 B\n0.877137 0.225278 0.225293 B\n0.456100 0.835934 0.337695 B\n0.164066 0.543900 0.162305 B\n0.968604 0.639021 0.866222 B\n0.554666 0.317153 0.977912 O\n0.444418 0.249213 0.055751 O\n0.152877 0.131776 0.636265 O\n0.920575 0.680855 0.055729 O\n0.792546 0.080374 0.888872 O\n0.048828 0.691374 0.108735 O\n0.774095 0.130989 0.159716 O\n0.043664 0.740271 0.015554 O\n0.658237 0.788290 0.513330 O\n0.317153 0.554666 0.477912 O\n0.766447 0.694583 0.241956 O\n0.308626 0.951172 0.391265 O\n0.670866 0.722392 0.632466 O\n0.722392 0.670866 0.132466 O\n0.771297 0.497603 0.335710 O\n0.277608 0.329134 0.867534 O\n0.868224 0.847123 0.863735 O\n0.080374 0.792546 0.388872 O\n0.130989 0.774095 0.659716 O\n0.591275 0.192019 0.426289 O\n0.181642 0.242144 0.186155 O\n0.470516 0.935489 0.327211 O\n0.256118 0.200083 0.581445 O\n0.908211 0.193765 0.726326 O\n0.691374 0.048828 0.608735 O\n0.935489 0.470516 0.827211 O\n0.752171 0.376775 0.169506 O\n0.673929 0.284498 0.584915 O\n0.743882 0.799917 0.418555 O\n0.313450 0.686550 0.750000 O\n0.682847 0.445334 0.522088 O\n0.788290 0.658237 0.013330 O\n0.740271 0.043664 0.515554 O\n0.233553 0.305417 0.758044 O\n0.715502 0.326071 0.915085 O\n0.555582 0.750787 0.944249 O\n0.807981 0.408725 0.073711 O\n0.341763 0.211710 0.486670 O\n0.806235 0.091789 0.773674 O\n0.079425 0.319145 0.944271 O\n0.131776 0.152877 0.136265 O\n0.284498 0.673929 0.084915 O\n0.757856 0.818358 0.313845 O\n0.242144 0.181642 0.686155 O\n0.750787 0.555582 0.444249 O\n0.029471 0.732993 0.199784 O\n0.326071 0.715502 0.415085 O\n0.529484 0.064511 0.672789 O\n0.799917 0.743882 0.918555 O\n0.951172 0.308626 0.891265 O\n0.329134 0.277608 0.367534 O\n0.502397 0.228703 0.164290 O\n0.970529 0.267007 0.800216 O\n0.380908 0.808400 0.754186 O\n0.305417 0.233553 0.258044 O\n0.319145 0.079425 0.444271 O\n0.497603 0.771297 0.835710 O\n0.064511 0.529484 0.172789 O\n0.192019 0.591275 0.926289 O\n0.818358 0.757856 0.813845 O\n0.193765 0.908211 0.226326 O\n0.090767 0.854641 0.956820 O\n0.211710 0.341763 0.986670 O\n0.619092 0.191600 0.245814 O\n0.376775 0.752171 0.669506 O\n0.694583 0.766447 0.741956 O\n0.200083 0.256118 0.081444 O\n0.623225 0.247829 0.330494 O\n0.408725 0.807981 0.573711 O\n0.956336 0.259729 0.984446 O\n0.259729 0.956336 0.484446 O\n0.869011 0.225905 0.340284 O\n0.686550 0.313450 0.250000 O\n0.732993 0.029471 0.699784 O\n0.919626 0.207454 0.611128 O\n0.445334 0.682847 0.022088 O\n0.228703 0.502397 0.664290 O\n0.225905 0.869011 0.840284 O\n0.091789 0.806235 0.273674 O\n0.247829 0.623225 0.830494 O\n0.808400 0.380908 0.254186 O\n0.249213 0.444418 0.555751 O\n0.145359 0.909233 0.543180 O\n0.909233 0.145359 0.043180 O\n0.854641 0.090767 0.456820 O\n0.191600 0.619092 0.745814 O\n0.267007 0.970529 0.300216 O\n0.847123 0.868224 0.363735 O\n0.207454 0.919626 0.111128 O\n0.680855 0.920575 0.555729 O\n",
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"elements": [
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"B",
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"chemical_system": "B-O-Sm",
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"volume": 1428.7799579757507,
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"formula_full": "Sm20 B40 O90",
"formula_reduced": "Sm2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1293.93738192,
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"updated_at": "2021-11-28T01:35:13.686000Z",
"spacegroup": 15
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{
"id": "mp-560699",
"created_at": "2022-09-04T14:41:21.857478Z",
"structure_string": "V2 Bi2 Pb2 O10\n1.0\n5.831397 0.000000 0.000000\n-2.787915 6.765851 0.000000\n-1.013762 -2.641190 6.761037\nV Bi Pb O\n2 2 2 10\ndirect\n0.421880 0.692599 0.621044 V\n0.735178 0.393345 0.924808 V\n0.988261 0.010615 0.018843 Bi\n0.166783 0.076586 0.523837 Bi\n0.761240 0.356593 0.384546 Pb\n0.391693 0.733201 0.157658 Pb\n0.319909 0.065751 0.269965 O\n0.946279 0.326268 0.058160 O\n0.919198 0.663627 0.971734 O\n0.623264 0.245677 0.667525 O\n0.835249 0.023883 0.273420 O\n0.527166 0.848625 0.875691 O\n0.685780 0.723850 0.534196 O\n0.478611 0.354815 0.021874 O\n0.223119 0.762406 0.477713 O\n0.231087 0.424961 0.581487 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Bi-O-Pb-V",
"density": 6.811652115885155,
"density_atomic": 0.059980714048354936,
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"formula_full": "V2 Bi2 Pb2 O10",
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"spacegroup": 1
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{
"id": "mp-554267",
"created_at": "2022-09-04T14:41:19.465298Z",
"structure_string": "Si16 O32\n1.0\n-3.928388 3.928388 13.792584\n3.928388 -3.928388 13.792584\n3.928388 3.928388 -13.792584\nSi O\n16 32\ndirect\n0.885345 0.181870 0.703475 Si\n0.818130 0.114655 0.296525 Si\n0.931870 0.135345 0.203475 Si\n0.271605 0.068130 0.203475 Si\n0.692416 0.692416 0.384832 Si\n0.442416 0.557584 0.500000 Si\n0.818130 0.521605 0.703475 Si\n0.307584 0.307584 0.615168 Si\n0.307584 0.692416 0.000000 Si\n0.864655 0.068130 0.796525 Si\n0.057584 0.557584 0.115168 Si\n0.692416 0.307584 0.000000 Si\n0.478395 0.181870 0.296525 Si\n0.057584 0.942416 0.500000 Si\n0.442416 0.942416 0.884832 Si\n0.931870 0.728395 0.796525 Si\n0.964930 0.013160 0.390975 O\n0.622185 0.573955 0.609025 O\n0.785070 0.676045 0.548230 O\n0.271717 0.987008 0.715290 O\n0.478283 0.693573 0.215290 O\n0.127815 0.676045 0.890975 O\n0.810555 0.310555 0.500000 O\n0.763160 0.214930 0.890975 O\n0.060555 0.060555 0.000000 O\n0.689445 0.189445 0.500000 O\n0.763160 0.872185 0.548230 O\n0.785070 0.236840 0.109025 O\n0.964930 0.573955 0.951770 O\n0.271717 0.556427 0.284710 O\n0.986840 0.035070 0.609025 O\n0.443573 0.728283 0.715290 O\n0.012992 0.728283 0.284710 O\n0.426045 0.035070 0.048230 O\n0.323955 0.872185 0.109025 O\n0.306427 0.521717 0.784710 O\n0.875000 0.125000 0.250000 O\n0.478283 0.262992 0.784710 O\n0.127815 0.236840 0.451770 O\n0.622185 0.013160 0.048230 O\n0.737008 0.521717 0.215290 O\n0.939445 0.939445 0.000000 O\n0.323955 0.214930 0.451770 O\n0.875000 0.125000 0.750000 O\n0.426045 0.377815 0.390975 O\n0.875000 0.625000 0.750000 O\n0.375000 0.125000 0.250000 O\n0.986840 0.377815 0.951770 O\n",
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"elements": [
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"density": 1.8749759678102724,
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"volume": 851.401440037318,
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"formula_full": "Si16 O32",
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"updated_at": "2021-11-28T01:35:16.956000Z",
"spacegroup": 141
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{
"id": "mp-1227101",
"created_at": "2022-09-04T14:41:17.270892Z",
"structure_string": "Ca2 Ta2 Al2 O10\n1.0\n4.507023 3.393793 0.000000\n-4.507023 3.393793 0.000000\n0.000000 3.105849 6.782588\nCa Ta Al O\n2 2 2 10\ndirect\n0.335860 0.669372 0.770413 Ca\n0.669372 0.335860 0.270413 Ca\n0.003448 0.998594 0.500760 Ta\n0.998594 0.003448 0.000760 Ta\n0.317222 0.686758 0.250775 Al\n0.686758 0.317222 0.750775 Al\n0.073316 0.924969 0.751316 O\n0.924969 0.073316 0.251316 O\n0.632556 0.750393 0.087718 O\n0.247677 0.368428 0.412301 O\n0.368428 0.247677 0.912301 O\n0.750393 0.632556 0.587718 O\n0.310700 0.906147 0.384584 O\n0.100898 0.693661 0.113934 O\n0.693661 0.100898 0.613934 O\n0.906147 0.310700 0.884584 O\n",
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"elements": [
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],
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"formula_full": "Ca2 Ta2 Al2 O10",
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"formula_anonymous": "ABCD5",
"energy": -140.44331748,
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"spacegroup": 9
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{
"id": "mp-1235768",
"created_at": "2022-09-04T14:41:18.773816Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n6.251701 -0.156543 0.395256\n-3.261066 5.334494 -0.395589\n0.937768 -0.541750 14.956773\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.308356 0.691846 0.360828 Ba\n0.337203 0.662942 0.783338 Ba\n0.693330 0.306765 0.632931 Ba\n0.614543 0.385715 0.902390 Ba\n0.342335 0.658630 0.083723 Ba\n0.655760 0.345067 0.212269 Ba\n0.803668 0.198805 0.001863 Li\n0.984893 0.015344 0.812669 Nb\n0.016819 0.983647 0.183622 Nb\n0.018030 0.982639 0.000992 Ir\n0.677955 0.322912 0.424270 Cl\n0.319116 0.680902 0.575509 Cl\n0.137003 0.304955 0.927477 O\n0.307831 0.199378 0.746886 O\n0.198103 0.304844 0.249500 O\n0.800613 0.692612 0.746710 O\n0.824005 0.176624 0.771403 O\n0.880852 0.660512 0.072450 O\n0.172239 0.825716 0.233661 O\n0.339590 0.119278 0.072726 O\n0.871184 0.132615 0.106370 O\n0.695890 0.864203 0.927509 O\n0.693993 0.802513 0.248633 O\n0.140023 0.858619 0.886557 O\n",
"nsites": 24,
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"elements": [
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"Nb",
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"O"
],
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"density": 5.002042006724813,
"density_atomic": 0.04911920936769078,
"volume": 488.6072131239661,
"volume_molar": 12.260255890766013,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
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"energy": -173.35274868000002,
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"updated_at": "2021-11-28T01:35:15.216000Z",
"spacegroup": 8
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{
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