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{
"id": "mp-1227638",
"created_at": "2022-09-04T14:39:05.945291Z",
"structure_string": "Ba2 Ti4 Fe8 O22\n1.0\n5.178383 2.988569 0.000000\n-5.178383 2.988569 0.000000\n0.000000 0.059536 13.333892\nBa Ti Fe O\n2 4 8 22\ndirect\n0.666217 0.333783 0.750000 Ba\n0.333783 0.666217 0.250000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.667121 0.332879 0.250000 Ti\n0.332879 0.667121 0.750000 Ti\n0.003369 0.001732 0.859163 Fe\n0.996631 0.998268 0.140837 Fe\n0.001732 0.003369 0.359163 Fe\n0.998268 0.996631 0.640837 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.661870 0.323810 0.411736 O\n0.338130 0.676190 0.588264 O\n0.323810 0.661870 0.911736 O\n0.676190 0.338130 0.088264 O\n0.348343 0.174409 0.919960 O\n0.834118 0.651328 0.920092 O\n0.834422 0.183020 0.920052 O\n0.651657 0.825591 0.080040 O\n0.165882 0.348672 0.079908 O\n0.165578 0.816980 0.079948 O\n0.651328 0.834118 0.420092 O\n0.174409 0.348343 0.419960 O\n0.183020 0.834422 0.420052 O\n0.348672 0.165882 0.579908 O\n0.825591 0.651657 0.580040 O\n0.816980 0.165578 0.579948 O\n0.689385 0.845017 0.751633 O\n0.154983 0.310615 0.748367 O\n0.154533 0.845467 0.750000 O\n0.310615 0.154983 0.248367 O\n0.845017 0.689385 0.251633 O\n0.845467 0.154533 0.250000 O\n",
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{
"id": "mp-1176864",
"created_at": "2022-09-04T14:39:15.551739Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.865236 0.000000 0.000000\n-4.918173 -8.556509 0.000000\n-0.147568 0.058769 -13.918047\nLi V P O\n14 6 16 58\ndirect\n0.329161 0.234394 0.064912 Li\n0.313346 0.086747 0.562949 Li\n0.774843 0.688368 0.559894 Li\n0.663093 0.331364 0.383541 Li\n0.668420 0.329480 0.882693 Li\n0.905730 0.674439 0.061486 Li\n0.766619 0.095508 0.063243 Li\n0.094554 0.775489 0.441229 Li\n0.912173 0.225994 0.561928 Li\n0.331474 0.669336 0.113605 Li\n0.226942 0.323119 0.436395 Li\n0.680528 0.905993 0.435402 Li\n0.673251 0.768605 0.939030 Li\n0.043009 0.029937 0.999205 Li\n0.000149 0.564916 0.248351 V\n0.006399 0.436433 0.755992 V\n0.429169 0.996292 0.750894 V\n0.566175 0.001199 0.248440 V\n0.431890 0.431207 0.249867 V\n0.565877 0.567279 0.746842 V\n0.319925 0.226628 0.843427 P\n0.323227 0.088570 0.345619 P\n0.769417 0.676529 0.341951 P\n0.669607 0.335150 0.122571 P\n0.668002 0.332439 0.627565 P\n0.909054 0.683271 0.842473 P\n0.084921 0.765451 0.659057 P\n0.774599 0.090360 0.842728 P\n0.221807 0.911803 0.157474 P\n0.912227 0.233803 0.344621 P\n0.084513 0.310238 0.157197 P\n0.331456 0.664227 0.374833 P\n0.337651 0.670682 0.872489 P\n0.229368 0.316826 0.659365 P\n0.679259 0.913706 0.657657 P\n0.679220 0.769746 0.156088 P\n0.245336 0.242883 0.569294 O\n0.326881 0.245983 0.344836 O\n0.209571 0.008747 0.078166 O\n0.346317 0.084874 0.833913 O\n0.481181 0.375669 0.830879 O\n0.518086 0.329658 0.157856 O\n0.630813 0.509645 0.326874 O\n0.765421 0.762816 0.068338 O\n0.740262 0.661115 0.835053 O\n0.515936 0.185965 0.664661 O\n0.490789 0.119727 0.327149 O\n0.670691 0.485807 0.664630 O\n0.682603 0.349435 0.014536 O\n0.670799 0.333491 0.519476 O\n0.817433 0.487004 0.166913 O\n0.626707 0.105971 0.829738 O\n0.676805 0.189755 0.158546 O\n0.922564 0.670015 0.342909 O\n0.996245 0.787421 0.750447 O\n0.995834 0.758012 0.568963 O\n0.984944 0.767834 0.933325 O\n0.891653 0.518783 0.830317 O\n0.816792 0.332430 0.670272 O\n0.076287 0.745888 0.157117 O\n0.885016 0.374103 0.325303 O\n0.753494 0.082681 0.344645 O\n0.211646 0.988201 0.258040 O\n0.251828 0.996078 0.435867 O\n0.756880 0.001306 0.567606 O\n0.247944 0.915178 0.660587 O\n0.095299 0.617993 0.675484 O\n0.917875 0.253592 0.840494 O\n0.179552 0.659960 0.324685 O\n0.098167 0.474423 0.165304 O\n0.987452 0.208178 0.075588 O\n0.004677 0.255545 0.435973 O\n0.009583 0.220940 0.257349 O\n0.084101 0.334934 0.659577 O\n0.330843 0.811226 0.828526 O\n0.369292 0.895628 0.162063 O\n0.186635 0.520083 0.829742 O\n0.337891 0.668890 0.979700 O\n0.315000 0.666772 0.481157 O\n0.327932 0.513007 0.338181 O\n0.522188 0.906267 0.676227 O\n0.478777 0.811672 0.335046 O\n0.249669 0.331858 0.156261 O\n0.211777 0.210539 0.751354 O\n0.234368 0.216550 0.933338 O\n0.379518 0.476555 0.679593 O\n0.486797 0.670820 0.834854 O\n0.514146 0.627937 0.167700 O\n0.670429 0.920640 0.156542 O\n0.770878 0.998097 0.930282 O\n0.788930 0.999672 0.749345 O\n0.660825 0.748122 0.657072 O\n0.754386 0.755386 0.430830 O\n0.782366 0.781341 0.250088 O\n",
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"elements": [
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],
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"density": 2.5813987213930636,
"density_atomic": 0.08001021995067546,
"volume": 1174.8499136478931,
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"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -707.8323191100001,
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"updated_at": "2021-11-28T01:34:35.443000Z",
"spacegroup": 1
},
{
"id": "mp-1100732",
"created_at": "2022-09-04T14:39:07.740949Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900659 0.000000 0.000000\n0.000000 5.162968 0.000000\n0.000000 1.837594 19.437885\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.117119 0.122206 Li\n0.500000 0.369808 0.372396 Li\n0.500000 0.630192 0.627604 Li\n0.500000 0.882881 0.877794 Li\n0.000000 0.612891 0.119264 Li\n0.000000 0.878936 0.372028 Li\n0.000000 0.121064 0.627972 Li\n0.000000 0.387109 0.880736 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.248392 0.248998 Co\n0.000000 0.751608 0.751002 Co\n0.500000 0.747313 0.249525 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.252687 0.750475 Co\n0.500000 0.829932 0.055418 O\n0.500000 0.067803 0.307214 O\n0.500000 0.326815 0.555860 O\n0.500000 0.569656 0.807060 O\n0.000000 0.281372 0.057971 O\n0.000000 0.564902 0.309038 O\n0.000000 0.832992 0.558323 O\n0.000000 0.070347 0.806827 O\n0.500000 0.430344 0.192940 O\n0.500000 0.673185 0.444140 O\n0.500000 0.932197 0.692786 O\n0.500000 0.170068 0.944582 O\n0.000000 0.929653 0.193173 O\n0.000000 0.167008 0.441677 O\n0.000000 0.435098 0.690962 O\n0.000000 0.718628 0.942029 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.124232656019035,
"density_atomic": 0.10992712260739144,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -207.57953998,
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},
{
"id": "mp-771047",
"created_at": "2022-09-04T14:39:15.596379Z",
"structure_string": "Mn4 I8 O24\n1.0\n5.460386 0.000000 0.000000\n0.000000 6.831790 0.000000\n0.000000 0.000000 14.965346\nMn I O\n4 8 24\ndirect\n0.750000 0.145079 0.000000 Mn\n0.250000 0.854921 0.000000 Mn\n0.250000 0.354921 0.500000 Mn\n0.750000 0.645079 0.500000 Mn\n0.248232 0.287197 0.151624 I\n0.748232 0.712803 0.151624 I\n0.748232 0.212803 0.348376 I\n0.248232 0.787197 0.348376 I\n0.751768 0.212803 0.651624 I\n0.251768 0.787197 0.651624 I\n0.251768 0.287197 0.848376 I\n0.751768 0.712803 0.848376 I\n0.410844 0.107232 0.078881 O\n0.910844 0.892768 0.078881 O\n0.971264 0.336992 0.083626 O\n0.471264 0.663008 0.083626 O\n0.627414 0.373633 0.262439 O\n0.127414 0.626367 0.262439 O\n0.127414 0.126367 0.237561 O\n0.627414 0.873633 0.237561 O\n0.471264 0.163008 0.416374 O\n0.971264 0.836992 0.416374 O\n0.910844 0.392768 0.421119 O\n0.410844 0.607232 0.421119 O\n0.589156 0.392768 0.578881 O\n0.089156 0.607232 0.578881 O\n0.028736 0.163008 0.583626 O\n0.528736 0.836992 0.583626 O\n0.372586 0.126367 0.762439 O\n0.872586 0.873633 0.762439 O\n0.872586 0.373633 0.737561 O\n0.372586 0.626367 0.737561 O\n0.528736 0.336992 0.916374 O\n0.028736 0.663008 0.916374 O\n0.089156 0.107232 0.921119 O\n0.589156 0.892768 0.921119 O\n",
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"volume": 558.2704169544401,
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"formula_full": "Mn4 I8 O24",
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{
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"created_at": "2022-09-04T14:39:09.823382Z",
"structure_string": "Rb4 Fe4 F16\n1.0\n6.332399 0.000000 0.000000\n0.000000 7.820444 0.000000\n0.000000 0.000000 7.838887\nRb Fe F\n4 4 16\ndirect\n0.450564 0.500000 0.000000 Rb\n0.506682 0.000000 0.000000 Rb\n0.493318 0.500000 0.500000 Rb\n0.549436 0.000000 0.500000 Rb\n0.002700 0.739375 0.744980 Fe\n0.002700 0.260625 0.255020 Fe\n0.997300 0.760625 0.244980 Fe\n0.997300 0.239375 0.755020 Fe\n0.078470 0.512361 0.261041 F\n0.069706 0.750142 0.995244 F\n0.921530 0.012361 0.238959 F\n0.717248 0.682235 0.782992 F\n0.069706 0.249858 0.004756 F\n0.293092 0.777637 0.702000 F\n0.717248 0.317765 0.217008 F\n0.930294 0.749858 0.495244 F\n0.706908 0.277637 0.798000 F\n0.921530 0.987639 0.761041 F\n0.293092 0.222363 0.298000 F\n0.078470 0.487639 0.738959 F\n0.282752 0.182235 0.717008 F\n0.930294 0.250142 0.504756 F\n0.706908 0.722363 0.202000 F\n0.282752 0.817765 0.282992 F\n",
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"formula_full": "Rb4 Fe4 F16",
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{
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"created_at": "2022-09-04T14:39:06.060133Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O20\n1.0\n7.825378 -0.039943 0.074913\n-0.039943 7.825378 0.074913\n0.074892 0.074892 7.703042\nSr Ca Ti Mn O\n1 7 1 7 20\ndirect\n0.251365 0.251365 0.250000 Sr\n0.274493 0.274493 0.705361 Ca\n0.256429 0.737380 0.265019 Ca\n0.261275 0.730930 0.713465 Ca\n0.737380 0.256429 0.265019 Ca\n0.730930 0.261275 0.713465 Ca\n0.742280 0.742280 0.267977 Ca\n0.736348 0.736348 0.714562 Ca\n0.999624 0.999624 0.999814 Ti\n0.000837 0.000837 0.514425 Mn\n0.998538 0.493914 0.002475 Mn\n0.001249 0.506494 0.492791 Mn\n0.493914 0.998538 0.002475 Mn\n0.506494 0.001249 0.492791 Mn\n0.506612 0.506612 0.994373 Mn\n0.504388 0.504388 0.493856 Mn\n0.944007 0.944007 0.785458 O\n0.018369 0.529785 0.244207 O\n0.995935 0.517833 0.750806 O\n0.529785 0.018369 0.244207 O\n0.517833 0.995935 0.750806 O\n0.509834 0.509834 0.743836 O\n0.216493 0.957822 0.050938 O\n0.250998 0.002720 0.511157 O\n0.254669 0.506920 0.004693 O\n0.260789 0.502730 0.489536 O\n0.758607 0.005690 0.478141 O\n0.749878 0.516908 0.037900 O\n0.746248 0.501610 0.474041 O\n0.957822 0.216493 0.050938 O\n0.002720 0.250998 0.511157 O\n0.005690 0.758607 0.478141 O\n0.506920 0.254669 0.004693 O\n0.502730 0.260789 0.489536 O\n0.516908 0.749878 0.037900 O\n0.501610 0.746248 0.474041 O\n",
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"formula_full": "Sr1 Ca7 Ti1 Mn7 O20",
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{
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"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n0.000000 3.906912 3.906912\n3.906912 0.000000 3.906912\n3.906912 3.906912 0.000000\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.746927 0.746927 0.253073 O\n0.253073 0.746927 0.253073 O\n0.746927 0.253073 0.253073 O\n0.253073 0.253073 0.746927 O\n0.746927 0.253073 0.746927 O\n0.253073 0.746927 0.746927 O\n",
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"formula_full": "Ca1 La1 V1 Fe1 O6",
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{
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{
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{
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{
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"structure_string": "Li4 Mn4 P16 O48\n1.0\n9.314677 0.000000 0.000000\n0.000000 9.314677 0.000000\n0.000000 0.000000 9.332751\nLi Mn P O\n4 4 16 48\ndirect\n0.250000 0.750000 0.750000 Li\n0.750000 0.250000 0.750000 Li\n0.750000 0.750000 0.250000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.230612 0.000000 P\n0.769388 0.000000 0.000000 P\n0.269388 0.500000 0.500000 P\n0.500000 0.278465 0.000000 P\n0.721535 0.500000 0.000000 P\n0.230612 0.000000 0.000000 P\n0.500000 0.721535 0.000000 P\n0.500000 0.730612 0.500000 P\n0.221535 0.000000 0.500000 P\n0.000000 0.221535 0.500000 P\n0.278465 0.500000 0.000000 P\n0.778465 0.000000 0.500000 P\n0.000000 0.778465 0.500000 P\n0.500000 0.269388 0.500000 P\n0.000000 0.769388 0.000000 P\n0.730612 0.500000 0.500000 P\n0.379447 0.620553 0.563547 O\n0.614281 0.614281 0.926854 O\n0.299665 0.072732 0.379088 O\n0.799665 0.572732 0.120912 O\n0.379447 0.379447 0.436453 O\n0.879447 0.120553 0.936453 O\n0.437702 0.809350 0.374593 O\n0.427268 0.200335 0.120912 O\n0.200335 0.427268 0.120912 O\n0.190650 0.437702 0.625407 O\n0.927268 0.700335 0.379088 O\n0.620553 0.379447 0.563547 O\n0.885719 0.885719 0.573146 O\n0.937702 0.309350 0.125407 O\n0.620553 0.620553 0.436453 O\n0.200335 0.572732 0.879088 O\n0.572732 0.799665 0.120912 O\n0.385719 0.385719 0.926854 O\n0.799665 0.427268 0.879088 O\n0.190650 0.562298 0.374593 O\n0.309350 0.062298 0.874593 O\n0.700335 0.927268 0.379088 O\n0.114281 0.885719 0.426854 O\n0.062298 0.690650 0.125407 O\n0.309350 0.937702 0.125407 O\n0.072732 0.700335 0.620912 O\n0.885719 0.114281 0.426854 O\n0.299665 0.927268 0.620912 O\n0.385719 0.614281 0.073146 O\n0.562298 0.809350 0.625407 O\n0.437702 0.190650 0.625407 O\n0.427268 0.799665 0.879088 O\n0.562298 0.190650 0.374593 O\n0.072732 0.299665 0.379088 O\n0.809350 0.437702 0.374593 O\n0.879447 0.879447 0.063547 O\n0.690650 0.062298 0.125407 O\n0.690650 0.937702 0.874593 O\n0.937702 0.690650 0.874593 O\n0.062298 0.309350 0.874593 O\n0.927268 0.299665 0.620912 O\n0.809350 0.562298 0.625407 O\n0.572732 0.200335 0.879088 O\n0.614281 0.385719 0.073146 O\n0.114281 0.114281 0.573146 O\n0.120553 0.879447 0.936453 O\n0.120553 0.120553 0.063547 O\n0.700335 0.072732 0.620912 O\n",
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{
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"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n8.242824 0.000000 0.000000\n0.000000 7.039424 0.000000\n0.000000 3.160124 9.233559\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.863622 0.676796 0.662270 Li\n0.363622 0.323204 0.337730 Li\n0.863044 0.676830 0.161958 Li\n0.363044 0.323170 0.838042 Li\n0.499333 0.728475 0.641821 V\n0.999333 0.271525 0.358179 V\n0.499088 0.731765 0.141807 Fe\n0.999088 0.268235 0.858193 Fe\n0.179582 0.521776 0.550193 P\n0.784029 0.085691 0.644529 P\n0.284029 0.914309 0.355471 P\n0.679582 0.478224 0.449807 P\n0.181093 0.521381 0.049831 P\n0.783555 0.085058 0.144057 P\n0.283555 0.914942 0.855943 P\n0.681093 0.478619 0.950169 P\n0.323067 0.852291 0.724282 O\n0.695773 0.884548 0.684938 O\n0.036813 0.482584 0.655852 O\n0.344030 0.505487 0.626452 O\n0.678248 0.605603 0.551559 O\n0.434095 0.917650 0.448453 O\n0.152796 0.753647 0.452352 O\n0.652796 0.246353 0.547648 O\n0.934095 0.082350 0.551547 O\n0.178248 0.394397 0.448441 O\n0.844030 0.494513 0.373548 O\n0.536813 0.517416 0.344148 O\n0.324479 0.852847 0.224037 O\n0.694163 0.883519 0.185088 O\n0.195773 0.115452 0.315062 O\n0.823067 0.147709 0.275718 O\n0.037984 0.482336 0.156569 O\n0.345461 0.507161 0.126751 O\n0.679089 0.605521 0.051221 O\n0.433414 0.917606 0.948503 O\n0.152825 0.753786 0.952631 O\n0.652825 0.246214 0.047369 O\n0.933414 0.082394 0.051497 O\n0.179089 0.394479 0.948779 O\n0.845461 0.492839 0.873249 O\n0.537984 0.517664 0.843431 O\n0.194163 0.116481 0.814912 O\n0.824479 0.147153 0.775963 O\n",
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}