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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:37:31.948000Z",
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},
{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 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"elements": [
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"density": 6.50497859955559,
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"formula_reduced": "Mn7(PbO5)3",
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"updated_at": "2021-11-28T01:34:31.832000Z",
"spacegroup": 62
},
{
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{
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{
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{
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{
"id": "mp-686442",
"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 0.502247 0.900361 Y\n0.499844 0.750036 0.750022 Cu\n0.500122 0.749951 0.949990 Cu\n0.501220 0.250599 0.049646 Ru\n0.500339 0.750307 0.049874 Ru\n0.500329 0.250014 0.149933 Ru\n0.499961 0.250021 0.250005 Ru\n0.500026 0.749965 0.150007 Ru\n0.500026 0.250025 0.349984 Ru\n0.500006 0.749976 0.250002 Ru\n0.500203 0.249993 0.449962 Ru\n0.500027 0.750025 0.349984 Ru\n0.500150 0.750036 0.449966 Ru\n0.499767 0.250034 0.550039 Ru\n0.500032 0.750121 0.549963 Ru\n0.498906 0.249477 0.650330 Ru\n0.500074 0.249762 0.750031 Ru\n0.499670 0.749749 0.650119 Ru\n0.499857 0.249943 0.850034 Ru\n0.499797 0.250117 0.950017 Ru\n0.499872 0.749927 0.850035 Ru\n0.265092 0.132453 0.073615 O\n0.263341 0.366179 0.026854 O\n0.733825 0.132112 0.026813 O\n0.265819 0.366078 0.073620 O\n0.733857 0.132454 0.073615 O\n0.735764 0.366181 0.026854 O\n0.264762 0.632533 0.073735 O\n0.262728 0.867549 0.027045 O\n0.264926 0.132596 0.173508 O\n0.264875 0.367181 0.126558 O\n0.732682 0.631745 0.027115 O\n0.734610 0.132460 0.126585 O\n0.264388 0.867116 0.073700 O\n0.265294 0.367080 0.173526 O\n0.734802 0.132590 0.173509 O\n0.735185 0.367176 0.126559 O\n0.732827 0.632534 0.073735 O\n0.731720 0.867549 0.027045 O\n0.264552 0.867302 0.126633 O\n0.264862 0.367331 0.226560 O\n0.264778 0.632612 0.173541 O\n0.264864 0.132591 0.273505 O\n0.734672 0.132531 0.226559 O\n0.734562 0.632366 0.126614 O\n0.264975 0.867302 0.173545 O\n0.265088 0.367350 0.273513 O\n0.734511 0.867298 0.126635 O\n0.734903 0.132587 0.273506 O\n0.734870 0.367326 0.226561 O\n0.734596 0.632606 0.173542 O\n0.264900 0.132592 0.373480 O\n0.264934 0.367399 0.326521 O\n0.264839 0.632605 0.273507 O\n0.264828 0.867326 0.226559 O\n0.734838 0.132577 0.326517 O\n0.734681 0.632549 0.226553 O\n0.265127 0.367452 0.373484 O\n0.265102 0.867338 0.273512 O\n0.735109 0.132590 0.373480 O\n0.734931 0.867322 0.226560 O\n0.735056 0.367394 0.326522 O\n0.734878 0.632602 0.273508 O\n0.265061 0.132638 0.473444 O\n0.264890 0.632608 0.373480 O\n0.264965 0.867382 0.326521 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O\n0.734626 0.366029 0.926595 O\n0.734602 0.632707 0.873226 O\n0.732352 0.867336 0.826767 O\n0.265066 0.631248 0.973822 O\n0.264619 0.868706 0.926280 O\n0.261480 0.868890 0.973926 O\n0.738890 0.630382 0.926145 O\n0.734221 0.631246 0.973822 O\n0.735166 0.868706 0.926279 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"Y",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru-Y",
"density": 6.110944932240432,
"density_atomic": 0.0660849321103481,
"volume": 3026.4084960553723,
"volume_molar": 9.11272898025268,
"formula_full": "Ba40 Y20 Cu2 Ru18 O120",
"formula_reduced": "Ba20Y10Cu(Ru3O20)3",
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"energy": -1534.31128554,
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"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
"id": "mp-698365",
"created_at": "2022-09-04T14:44:15.104828Z",
"structure_string": "Mg8 H80 C32 N32 O48\n1.0\n8.581264 8.679236 0.000000\n-8.581264 8.679236 0.000000\n0.000000 8.423209 12.996952\nMg H C N O\n8 80 32 32 48\ndirect\n0.252870 0.239904 0.996251 Mg\n0.760096 0.747130 0.503749 Mg\n0.747130 0.760096 0.003749 Mg\n0.239904 0.252870 0.496251 Mg\n0.251306 0.742017 0.996487 Mg\n0.257983 0.748694 0.503513 Mg\n0.748694 0.257983 0.003513 Mg\n0.742017 0.251306 0.496487 Mg\n0.541858 0.349890 0.670655 H\n0.650110 0.458142 0.829345 H\n0.458142 0.650110 0.329345 H\n0.349890 0.541858 0.170655 H\n0.509112 0.490625 0.607697 H\n0.509375 0.490888 0.892303 H\n0.490888 0.509375 0.392303 H\n0.490625 0.509112 0.107697 H\n0.241731 0.464962 0.820651 H\n0.535038 0.758269 0.679349 H\n0.758269 0.535038 0.179349 H\n0.464962 0.241731 0.320651 H\n0.332109 0.548338 0.688313 H\n0.451662 0.667891 0.811687 H\n0.667891 0.451662 0.311687 H\n0.548338 0.332109 0.188313 H\n0.968647 0.019797 0.325689 H\n0.980203 0.031353 0.174311 H\n0.031353 0.980203 0.674311 H\n0.019797 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O\n0.199717 0.092324 0.975359 O\n0.907676 0.800283 0.524641 O\n0.800283 0.907676 0.024641 O\n0.092324 0.199717 0.475359 O\n0.391409 0.154205 0.041814 O\n0.845795 0.608591 0.458186 O\n0.608591 0.845795 0.958186 O\n0.154205 0.391409 0.541814 O\n0.114090 0.333266 0.960016 O\n0.666734 0.885910 0.539984 O\n0.885910 0.666734 0.039984 O\n0.333266 0.114090 0.460016 O\n0.320744 0.398723 0.997376 O\n0.601277 0.679256 0.502624 O\n0.679256 0.601277 0.002624 O\n0.398723 0.320744 0.497376 O\n0.225840 0.657859 0.151137 O\n0.342141 0.774160 0.348863 O\n0.774160 0.342141 0.848863 O\n0.657859 0.225840 0.651137 O\n0.280027 0.807480 0.841873 O\n0.192520 0.719973 0.658127 O\n0.719974 0.192520 0.158127 O\n0.807480 0.280026 0.341873 O\n0.929016 0.342469 0.960207 O\n0.657531 0.070984 0.539793 O\n0.070984 0.657531 0.039793 O\n0.342469 0.929016 0.460207 O\n0.326234 0.592359 0.975147 O\n0.407641 0.673766 0.524853 O\n0.673766 0.407641 0.024853 O\n0.592359 0.326234 0.475147 O\n0.178143 0.898868 0.999796 O\n0.101132 0.821857 0.500204 O\n0.821857 0.101132 0.000204 O\n0.898868 0.178143 0.499796 O\n0.575228 0.163459 0.043958 O\n0.836541 0.424772 0.456042 O\n0.424772 0.836541 0.956042 O\n0.163459 0.575228 0.543958 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-H-Mg-N-O",
"density": 1.6087397436396729,
"density_atomic": 0.10330604240547692,
"volume": 1935.995178433016,
"volume_molar": 5.829417737602469,
"formula_full": "Mg8 H80 C32 N32 O48",
"formula_reduced": "MgH10C4(N2O3)2",
"formula_anonymous": "AB4C4D6E10",
"energy": -1294.19520881,
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"band_gap": 4.6362,
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"updated_at": "2021-11-28T01:36:37.702000Z",
"spacegroup": 15
}
]
}