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{
"id": "mp-1214740",
"created_at": "2022-09-04T14:47:14.847737Z",
"structure_string": "Ba8 Zr8 Si12 O48\n1.0\n10.464865 0.000000 0.000000\n0.000000 10.464865 0.000000\n0.000000 0.000000 10.464865\nBa Zr Si O\n8 8 12 48\ndirect\n0.052005 0.052005 0.052005 Ba\n0.447995 0.947995 0.552005 Ba\n0.947995 0.552005 0.447995 Ba\n0.552005 0.447995 0.947995 Ba\n0.815644 0.815644 0.815644 Ba\n0.684356 0.184356 0.315644 Ba\n0.184356 0.315644 0.684356 Ba\n0.315644 0.684356 0.184356 Ba\n0.334871 0.334871 0.334871 Zr\n0.165129 0.665129 0.834871 Zr\n0.665129 0.834871 0.165129 Zr\n0.834871 0.165129 0.665129 Zr\n0.600675 0.600675 0.600675 Zr\n0.899325 0.399325 0.100675 Zr\n0.399325 0.100675 0.899325 Zr\n0.100675 0.899325 0.399325 Zr\n0.019886 0.214022 0.376020 Si\n0.480114 0.785978 0.876020 Si\n0.980114 0.714022 0.123980 Si\n0.376020 0.019886 0.214022 Si\n0.519886 0.285978 0.623980 Si\n0.876020 0.480114 0.785978 Si\n0.123980 0.980114 0.714022 Si\n0.623980 0.519886 0.285978 Si\n0.214022 0.376020 0.019886 Si\n0.714022 0.123980 0.980114 Si\n0.285978 0.623980 0.519886 Si\n0.785978 0.876020 0.480114 Si\n0.012754 0.066698 0.321289 O\n0.487246 0.933302 0.821289 O\n0.987246 0.566698 0.178711 O\n0.321289 0.012754 0.066698 O\n0.512754 0.433302 0.678711 O\n0.821289 0.487246 0.933302 O\n0.178711 0.987246 0.566698 O\n0.678711 0.512754 0.433302 O\n0.066698 0.321289 0.012754 O\n0.566698 0.178711 0.987246 O\n0.433302 0.678711 0.512754 O\n0.933302 0.821289 0.487246 O\n0.264779 0.493617 0.437008 O\n0.235221 0.506383 0.937008 O\n0.735221 0.993617 0.062992 O\n0.437008 0.264779 0.493617 O\n0.764779 0.006383 0.562992 O\n0.937008 0.235221 0.506383 O\n0.062992 0.735221 0.993617 O\n0.562992 0.764779 0.006383 O\n0.493617 0.437008 0.264779 O\n0.993617 0.062992 0.735221 O\n0.006383 0.562992 0.764779 O\n0.506383 0.937008 0.235221 O\n0.051119 0.808337 0.228357 O\n0.448881 0.191663 0.728357 O\n0.948881 0.308337 0.271643 O\n0.228357 0.051119 0.808337 O\n0.551119 0.691663 0.771643 O\n0.728357 0.448881 0.191663 O\n0.271643 0.948881 0.308337 O\n0.771643 0.551119 0.691663 O\n0.808337 0.228357 0.051119 O\n0.308337 0.271643 0.948881 O\n0.691663 0.771643 0.551119 O\n0.191663 0.728357 0.448881 O\n0.166031 0.256591 0.406968 O\n0.333969 0.743409 0.906968 O\n0.833969 0.756591 0.093032 O\n0.406968 0.166031 0.256591 O\n0.666031 0.243409 0.593032 O\n0.906968 0.333969 0.743409 O\n0.093032 0.833969 0.756591 O\n0.593032 0.666031 0.243409 O\n0.256591 0.406968 0.166031 O\n0.756591 0.093032 0.833969 O\n0.243409 0.593032 0.666031 O\n0.743409 0.906968 0.333969 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ba",
"Zr",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Zr",
"density": 4.250306649052385,
"density_atomic": 0.06631514166940906,
"volume": 1146.0429411260463,
"volume_molar": 9.081094616401902,
"formula_full": "Ba8 Zr8 Si12 O48",
"formula_reduced": "Ba2Zr2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -651.94612105,
"energy_per_atom": -8.578238434868421,
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"energy_uncorrected": -618.97012105,
"band_gap": 4.2351,
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"total_magnetization": 0.0007724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.045000Z",
"spacegroup": 198
},
{
"id": "mp-1195296",
"created_at": "2022-09-04T14:42:07.403997Z",
"structure_string": "K4 Sb4 S8 O32\n1.0\n7.424026 0.000000 0.000000\n0.000000 9.031157 0.000000\n0.000000 0.343602 10.923837\nK Sb S O\n4 4 8 32\ndirect\n0.667363 0.316707 0.887420 K\n0.167363 0.183293 0.112580 K\n0.332637 0.683293 0.112580 K\n0.832637 0.816707 0.887420 K\n0.714742 0.796066 0.368352 Sb\n0.214742 0.703934 0.631648 Sb\n0.285258 0.203934 0.631648 Sb\n0.785258 0.296066 0.368352 Sb\n0.700541 0.077660 0.617375 S\n0.200541 0.422340 0.382625 S\n0.299459 0.922340 0.382625 S\n0.799459 0.577660 0.617375 S\n0.694325 0.068606 0.147421 S\n0.194325 0.431394 0.852579 S\n0.305675 0.931394 0.852579 S\n0.805675 0.568606 0.147421 S\n0.805635 0.083608 0.728926 O\n0.305635 0.416392 0.271074 O\n0.194365 0.916392 0.271074 O\n0.694365 0.583608 0.728926 O\n0.608555 0.937677 0.597964 O\n0.108555 0.562323 0.402036 O\n0.391445 0.062323 0.402036 O\n0.891445 0.437677 0.597964 O\n0.817270 0.117478 0.506669 O\n0.317270 0.382522 0.493331 O\n0.182730 0.882522 0.493331 O\n0.682730 0.617478 0.506669 O\n0.561174 0.209326 0.618597 O\n0.061174 0.290674 0.381403 O\n0.438826 0.790674 0.381403 O\n0.938826 0.709326 0.618597 O\n0.541254 0.167996 0.134575 O\n0.041254 0.332004 0.865425 O\n0.458746 0.832004 0.865425 O\n0.958746 0.667996 0.134575 O\n0.812344 0.067392 0.040668 O\n0.312344 0.432608 0.959332 O\n0.187656 0.932608 0.959332 O\n0.687656 0.567392 0.040668 O\n0.637802 0.912792 0.184663 O\n0.137802 0.587208 0.815337 O\n0.362198 0.087208 0.815337 O\n0.862198 0.412792 0.184663 O\n0.815102 0.115207 0.258746 O\n0.315102 0.384793 0.741254 O\n0.184898 0.884793 0.741254 O\n0.684898 0.615207 0.258746 O\n",
"nsites": 48,
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"elements": [
"K",
"Sb",
"S",
"O"
],
"chemical_system": "K-O-S-Sb",
"density": 3.2011454400686317,
"density_atomic": 0.06553648577903758,
"volume": 732.4164460364341,
"volume_molar": 9.18898944368823,
"formula_full": "K4 Sb4 S8 O32",
"formula_reduced": "KSb(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -306.60309646,
"energy_per_atom": -6.387564509583334,
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"band_gap": 4.2351,
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"updated_at": "2021-11-28T01:35:33.302000Z",
"spacegroup": 14
},
{
"id": "mp-17799",
"created_at": "2022-09-04T14:47:11.387650Z",
"structure_string": "K4 Cd4 C12 N12 O12\n1.0\n3.773214 0.000000 0.000000\n0.000000 10.223602 0.000000\n0.000000 0.000000 18.554897\nK Cd C N O\n4 4 12 12 12\ndirect\n0.750000 0.427775 0.835285 K\n0.250000 0.572225 0.164715 K\n0.750000 0.927775 0.664715 K\n0.250000 0.072225 0.335285 K\n0.750000 0.362191 0.456410 Cd\n0.250000 0.637809 0.543590 Cd\n0.750000 0.862191 0.043590 Cd\n0.250000 0.137809 0.956410 Cd\n0.250000 0.084025 0.123538 C\n0.250000 0.584025 0.376462 C\n0.750000 0.415975 0.623538 C\n0.750000 0.915975 0.876462 C\n0.250000 0.139103 0.529603 C\n0.750000 0.860897 0.470397 C\n0.250000 0.639103 0.970397 C\n0.750000 0.360897 0.029603 C\n0.750000 0.352478 0.288083 C\n0.250000 0.647522 0.711917 C\n0.750000 0.852478 0.211917 C\n0.250000 0.147522 0.788083 C\n0.750000 0.785625 0.158397 N\n0.750000 0.265934 0.990857 N\n0.250000 0.022672 0.067195 N\n0.750000 0.977328 0.932805 N\n0.250000 0.522672 0.432805 N\n0.750000 0.477328 0.567195 N\n0.250000 0.234066 0.490857 N\n0.750000 0.765934 0.509143 N\n0.750000 0.285625 0.341603 N\n0.250000 0.714375 0.658397 N\n0.250000 0.214375 0.841603 N\n0.250000 0.734066 0.009143 N\n0.250000 0.543613 0.932252 O\n0.250000 0.082829 0.733569 O\n0.750000 0.856834 0.820874 O\n0.250000 0.643166 0.320874 O\n0.750000 0.456387 0.067748 O\n0.750000 0.356834 0.679126 O\n0.250000 0.043613 0.567748 O\n0.750000 0.956387 0.432252 O\n0.750000 0.417171 0.233569 O\n0.250000 0.582829 0.766431 O\n0.250000 0.143166 0.179126 O\n0.750000 0.917171 0.266431 O\n",
"nsites": 44,
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"elements": [
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"Cd",
"C",
"N",
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],
"chemical_system": "C-Cd-K-N-O",
"density": 2.575678061763029,
"density_atomic": 0.06147220014402436,
"volume": 715.7707044308091,
"volume_molar": 9.796527122651563,
"formula_full": "K4 Cd4 C12 N12 O12",
"formula_reduced": "KCdC3(NO)3",
"formula_anonymous": "ABC3D3E3",
"energy": -322.66296016,
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"spacegroup": 62
},
{
"id": "mp-1203085",
"created_at": "2022-09-04T14:48:08.534077Z",
"structure_string": "Na48 Y16 Si48 O144\n1.0\n15.407605 0.000000 0.000000\n0.000000 15.311616 0.000000\n0.000000 0.000000 15.221629\nNa Y Si O\n48 16 48 144\ndirect\n0.847693 0.870123 0.110747 Na\n0.652307 0.129877 0.610747 Na\n0.347693 0.629877 0.889253 Na\n0.152307 0.370123 0.389253 Na\n0.881067 0.668262 0.871089 Na\n0.618933 0.331738 0.371089 Na\n0.381067 0.831738 0.128911 Na\n0.118933 0.168262 0.628911 Na\n0.606495 0.592908 0.862922 Na\n0.893505 0.407092 0.362922 Na\n0.106495 0.907092 0.137078 Na\n0.393505 0.092908 0.637078 Na\n0.554605 0.945590 0.502853 Na\n0.945395 0.054410 0.002853 Na\n0.054605 0.554410 0.497147 Na\n0.445395 0.445590 0.997147 Na\n0.838988 0.622953 0.602085 Na\n0.661012 0.377047 0.102085 Na\n0.338988 0.877047 0.397915 Na\n0.161012 0.122953 0.897915 Na\n0.880060 0.901417 0.651686 Na\n0.619940 0.098583 0.151686 Na\n0.380060 0.598583 0.348314 Na\n0.119940 0.401417 0.848314 Na\n0.848455 0.621545 0.146414 Na\n0.651545 0.378455 0.646414 Na\n0.348455 0.878455 0.853586 Na\n0.151545 0.121545 0.353586 Na\n0.995863 0.508970 0.005135 Na\n0.504137 0.491030 0.505135 Na\n0.495863 0.991030 0.994865 Na\n0.004137 0.008970 0.494865 Na\n0.901210 0.842660 0.371780 Na\n0.598790 0.157340 0.871780 Na\n0.401210 0.657340 0.628220 Na\n0.098790 0.342660 0.128220 Na\n0.705079 0.746908 0.298447 Na\n0.794921 0.253092 0.798447 Na\n0.205079 0.753092 0.701553 Na\n0.294921 0.246909 0.201553 Na\n0.587385 0.626909 0.118616 Na\n0.912615 0.373091 0.618616 Na\n0.087385 0.873091 0.881384 Na\n0.412615 0.126909 0.381384 Na\n0.710141 0.792326 0.751066 Na\n0.789859 0.207674 0.251066 Na\n0.210141 0.707674 0.248934 Na\n0.289859 0.292326 0.748934 Na\n0.621951 0.874848 0.133655 Y\n0.878049 0.125152 0.633655 Y\n0.121951 0.625152 0.866345 Y\n0.378049 0.374848 0.366345 Y\n0.871543 0.629101 0.385567 Y\n0.628457 0.370899 0.885567 Y\n0.371543 0.870899 0.614433 Y\n0.128457 0.129101 0.114433 Y\n0.621023 0.612753 0.640749 Y\n0.878977 0.387247 0.140749 Y\n0.121023 0.887247 0.359251 Y\n0.378977 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0.222524 Si\n0.721250 0.775769 0.508372 Si\n0.778750 0.224231 0.008372 Si\n0.221250 0.724231 0.491628 Si\n0.278750 0.275769 0.991628 Si\n0.511154 0.750775 0.977905 Si\n0.988846 0.249225 0.477905 Si\n0.011154 0.749225 0.022095 Si\n0.488846 0.250775 0.522095 Si\n0.770342 0.528449 0.977174 Si\n0.729658 0.471551 0.477174 Si\n0.270342 0.971551 0.022826 Si\n0.229658 0.028449 0.522826 Si\n0.987390 0.740677 0.722287 Si\n0.512610 0.259323 0.222287 Si\n0.487390 0.759323 0.277713 Si\n0.012610 0.240677 0.777713 Si\n0.717426 0.733067 0.984180 Si\n0.782574 0.266933 0.484180 Si\n0.217426 0.766933 0.015820 Si\n0.282574 0.233067 0.515820 Si\n0.646641 0.986566 0.040228 O\n0.853359 0.013434 0.540228 O\n0.146641 0.513434 0.959772 O\n0.353359 0.486566 0.459772 O\n0.909027 0.791565 0.771320 O\n0.590973 0.208435 0.271320 O\n0.409027 0.708435 0.228680 O\n0.090973 0.291565 0.728680 O\n0.576627 0.759812 0.221088 O\n0.923373 0.240188 0.721088 O\n0.076627 0.740188 0.778912 O\n0.423373 0.259812 0.278912 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{
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"formula_full": "Li12 Fe4 P4 C4 O28",
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{
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"structure_string": "Li8 Mn4 P8 O28\n1.0\n5.111767 0.000000 0.000000\n0.000000 8.657974 0.000000\n0.000000 6.163328 12.878317\nLi Mn P O\n8 4 8 28\ndirect\n0.711919 0.498694 0.923108 Li\n0.233822 0.051355 0.826075 Li\n0.733822 0.948645 0.673925 Li\n0.211919 0.501306 0.576892 Li\n0.788081 0.498694 0.423108 Li\n0.266178 0.051355 0.326075 Li\n0.766178 0.948645 0.173925 Li\n0.288081 0.501306 0.076892 Li\n0.760837 0.777679 0.983343 Mn\n0.739163 0.777679 0.483343 Mn\n0.260837 0.222321 0.516657 Mn\n0.239163 0.222321 0.016657 Mn\n0.734103 0.196545 0.875672 P\n0.224153 0.679942 0.852802 P\n0.234103 0.803455 0.624328 P\n0.724153 0.320058 0.647198 P\n0.275847 0.679942 0.352802 P\n0.765897 0.196545 0.375672 P\n0.775847 0.320058 0.147198 P\n0.265897 0.803455 0.124328 P\n0.862005 0.286267 0.935593 O\n0.439503 0.168184 0.897622 O\n0.319452 0.503245 0.933018 O\n0.928966 0.706213 0.861192 O\n0.392784 0.825334 0.854160 O\n0.771634 0.334405 0.755519 O\n0.877862 0.034122 0.886751 O\n0.271634 0.665595 0.744481 O\n0.819452 0.496755 0.566982 O\n0.939503 0.831816 0.602378 O\n0.377862 0.965878 0.613249 O\n0.362005 0.713733 0.564407 O\n0.892784 0.174666 0.645840 O\n0.428966 0.293787 0.638808 O\n0.571034 0.706213 0.361192 O\n0.107216 0.825334 0.354160 O\n0.637995 0.286267 0.435593 O\n0.622138 0.034122 0.386751 O\n0.060497 0.168184 0.397622 O\n0.180548 0.503245 0.433018 O\n0.728366 0.334405 0.255519 O\n0.122138 0.965878 0.113249 O\n0.228366 0.665595 0.244481 O\n0.607216 0.174666 0.145840 O\n0.071034 0.293787 0.138808 O\n0.680548 0.496755 0.066982 O\n0.560497 0.831816 0.102378 O\n0.137995 0.713733 0.064407 O\n",
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]
}