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{
"id": "mp-1204616",
"created_at": "2022-09-04T14:44:26.946543Z",
"structure_string": "Rb8 Li8 Mo8 O40\n1.0\n7.937636 0.000000 0.000000\n0.000000 11.065445 0.000000\n0.000000 0.000000 12.981077\nRb Li Mo O\n8 8 8 40\ndirect\n0.808400 0.703402 0.371707 Rb\n0.308400 0.296598 0.128293 Rb\n0.191600 0.796598 0.871707 Rb\n0.691600 0.203402 0.628293 Rb\n0.191600 0.296598 0.628293 Rb\n0.691600 0.703402 0.871707 Rb\n0.808400 0.203402 0.128293 Rb\n0.308400 0.796598 0.371707 Rb\n0.984027 0.417034 0.323547 Li\n0.484027 0.582966 0.176453 Li\n0.015973 0.082966 0.823547 Li\n0.515973 0.917034 0.676453 Li\n0.015973 0.582966 0.676453 Li\n0.515973 0.417034 0.823547 Li\n0.984027 0.917034 0.176453 Li\n0.484027 0.082966 0.323547 Li\n0.062773 0.623251 0.125936 Mo\n0.562774 0.376749 0.374064 Mo\n0.937226 0.876749 0.625936 Mo\n0.437227 0.123251 0.874064 Mo\n0.937226 0.376749 0.874064 Mo\n0.437227 0.623251 0.625936 Mo\n0.062773 0.123251 0.374064 Mo\n0.562774 0.876749 0.125936 Mo\n0.941335 0.511900 0.197842 O\n0.441335 0.488100 0.302158 O\n0.058665 0.988100 0.697842 O\n0.558665 0.011900 0.802158 O\n0.058665 0.488100 0.802158 O\n0.558665 0.511900 0.697842 O\n0.941335 0.011900 0.302158 O\n0.441335 0.988100 0.197842 O\n0.966866 0.662000 0.007776 O\n0.466866 0.338000 0.492224 O\n0.033134 0.838000 0.507776 O\n0.533134 0.162000 0.992224 O\n0.033134 0.338000 0.992224 O\n0.533134 0.662000 0.507776 O\n0.966866 0.162000 0.492224 O\n0.466866 0.838000 0.007776 O\n0.073531 0.758234 0.204463 O\n0.573531 0.241766 0.295537 O\n0.926469 0.741766 0.704463 O\n0.426469 0.258234 0.795537 O\n0.926469 0.241766 0.795537 O\n0.426469 0.758234 0.704463 O\n0.073531 0.258234 0.295537 O\n0.573531 0.741766 0.204463 O\n0.273759 0.567275 0.102859 O\n0.773759 0.432725 0.397141 O\n0.726241 0.932725 0.602859 O\n0.226241 0.067275 0.897141 O\n0.726241 0.432725 0.897141 O\n0.226241 0.567275 0.602859 O\n0.273759 0.067275 0.397141 O\n0.773759 0.932725 0.102859 O\n0.145197 0.543699 0.396066 O\n0.645197 0.456301 0.103934 O\n0.854803 0.956301 0.896066 O\n0.354803 0.043699 0.603934 O\n0.854803 0.456301 0.603934 O\n0.354803 0.543699 0.896066 O\n0.145197 0.043699 0.103934 O\n0.645197 0.956301 0.396066 O\n",
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],
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"volume_molar": 10.728566999566555,
"formula_full": "Rb8 Li8 Mo8 O40",
"formula_reduced": "RbLiMoO5",
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"energy": -416.43064338,
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"updated_at": "2021-11-28T01:36:41.520000Z",
"spacegroup": 61
},
{
"id": "mp-1203888",
"created_at": "2022-09-04T14:44:26.961007Z",
"structure_string": "Na3 Ce3 S6 O27\n1.0\n6.990377 0.000000 0.000000\n-3.495189 6.053844 0.000000\n0.000000 0.000000 13.067253\nNa Ce S O\n3 3 6 27\ndirect\n0.470438 0.000000 0.833333 Na\n0.529562 0.529562 0.500000 Na\n0.000000 0.470438 0.166667 Na\n0.575032 0.575032 0.000000 Ce\n0.000000 0.424968 0.666667 Ce\n0.424968 0.000000 0.333333 Ce\n0.016341 0.456882 0.909081 S\n0.440540 0.983659 0.575748 S\n0.543118 0.559460 0.242415 S\n0.983659 0.440540 0.424252 S\n0.456882 0.016341 0.090919 S\n0.559460 0.543118 0.757585 S\n0.172872 0.421107 0.971025 O\n0.248235 0.827128 0.637691 O\n0.578893 0.751765 0.304358 O\n0.827128 0.248235 0.362309 O\n0.421107 0.172872 0.028975 O\n0.751765 0.578893 0.695642 O\n0.881167 0.505208 0.982750 O\n0.624041 0.118833 0.649417 O\n0.494792 0.375959 0.316083 O\n0.118833 0.624041 0.350583 O\n0.505208 0.881167 0.017250 O\n0.375959 0.494792 0.683917 O\n0.134782 0.641969 0.834870 O\n0.507187 0.865218 0.501536 O\n0.358031 0.492813 0.168203 O\n0.865218 0.507187 0.498464 O\n0.641969 0.134782 0.165130 O\n0.492813 0.358031 0.831797 O\n0.870116 0.261216 0.845505 O\n0.391101 0.129884 0.512172 O\n0.738784 0.608899 0.178839 O\n0.129884 0.391101 0.487828 O\n0.261216 0.870116 0.154495 O\n0.608899 0.738784 0.821161 O\n0.871965 0.871965 0.000000 O\n0.000000 0.128035 0.666667 O\n0.128035 0.000000 0.333333 O\n",
"nsites": 39,
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"elements": [
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],
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"density": 3.344242223514481,
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"volume_molar": 8.538909664393106,
"formula_full": "Na3 Ce3 S6 O27",
"formula_reduced": "NaCeS2O9",
"formula_anonymous": "ABC2D9",
"energy": -268.53637539,
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"updated_at": "2021-11-28T01:36:34.421000Z",
"spacegroup": 152
},
{
"id": "mp-773179",
"created_at": "2022-09-04T14:44:22.962974Z",
"structure_string": "Li4 Ti2 Co6 O16\n1.0\n4.949892 2.858574 0.000000\n-4.949892 2.858574 0.000000\n0.000000 0.009766 9.243157\nLi Ti Co O\n4 2 6 16\ndirect\n0.668695 0.334233 0.111853 Li\n0.000398 0.001368 0.002404 Li\n0.001368 0.000398 0.502404 Li\n0.334233 0.668695 0.611853 Li\n0.660169 0.326860 0.503154 Ti\n0.326860 0.660169 0.003154 Ti\n0.829210 0.658914 0.784282 Co\n0.340354 0.170067 0.784851 Co\n0.829415 0.169883 0.784954 Co\n0.169883 0.829415 0.284954 Co\n0.658914 0.829210 0.284282 Co\n0.170067 0.340354 0.284851 Co\n0.833241 0.670463 0.399237 O\n0.521609 0.483030 0.664777 O\n0.667397 0.335668 0.889451 O\n0.998725 0.997249 0.692781 O\n0.997249 0.998725 0.192781 O\n0.333483 0.167280 0.400975 O\n0.961652 0.483097 0.664678 O\n0.520359 0.040042 0.663326 O\n0.163605 0.833834 0.899358 O\n0.833834 0.163605 0.399358 O\n0.483097 0.961652 0.164678 O\n0.040042 0.520359 0.163326 O\n0.335668 0.667397 0.389451 O\n0.670463 0.833241 0.899237 O\n0.483030 0.521609 0.164777 O\n0.167280 0.333483 0.900975 O\n",
"nsites": 28,
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"elements": [
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"Ti",
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"O"
],
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"density": 4.653818751648488,
"density_atomic": 0.10704405271827425,
"volume": 261.57455074774015,
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"formula_full": "Li4 Ti2 Co6 O16",
"formula_reduced": "Li2TiCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -200.45123954,
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"updated_at": "2021-11-28T01:36:37.082000Z",
"spacegroup": 9
},
{
"id": "mp-1367287",
"created_at": "2022-09-04T14:44:18.849602Z",
"structure_string": "Li5 Co2 Ni3 O10\n1.0\n5.021800 0.000000 0.000000\n-0.942518 4.956570 0.000000\n-1.513709 -2.807991 6.889973\nLi Co Ni O\n5 2 3 10\ndirect\n0.208183 0.496866 0.404254 Li\n0.389312 0.503856 0.788980 Li\n0.500000 0.000000 0.500000 Li\n0.610688 0.496144 0.211020 Li\n0.791817 0.503134 0.595746 Li\n0.100416 0.000494 0.693052 Co\n0.899584 0.999506 0.306948 Co\n0.000000 0.500000 0.000000 Ni\n0.694773 0.999115 0.896574 Ni\n0.305227 0.000885 0.103426 Ni\n0.048903 0.227422 0.841310 O\n0.326431 0.759551 0.932685 O\n0.131094 0.784361 0.545177 O\n0.215363 0.248395 0.238758 O\n0.423934 0.229660 0.658550 O\n0.576066 0.770340 0.341450 O\n0.784637 0.751605 0.761242 O\n0.868906 0.215639 0.454823 O\n0.673569 0.240449 0.067315 O\n0.951097 0.772578 0.158690 O\n",
"nsites": 20,
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"elements": [
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"Ni",
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],
"chemical_system": "Co-Li-Ni-O",
"density": 4.73134813432198,
"density_atomic": 0.11661967299979877,
"volume": 171.4976511727529,
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"formula_full": "Li5 Co2 Ni3 O10",
"formula_reduced": "Li5Co2Ni3O10",
"formula_anonymous": "A2B3C5D10",
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"spacegroup": 2
},
{
"id": "mp-1235113",
"created_at": "2022-09-04T14:44:22.972000Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.688271 4.668038 3.105498\n0.216133 4.912665 -3.148913\n-4.938363 -0.217114 -3.152652\nLi Mn O F\n1 6 5 7\ndirect\n0.774719 0.716457 0.231639 Li\n0.836928 0.666221 0.678863 Mn\n0.673237 0.299965 0.354432 Mn\n0.334281 0.694221 0.635041 Mn\n0.162820 0.305513 0.325619 Mn\n0.494726 0.020978 0.019794 Mn\n0.996589 0.022892 0.982784 Mn\n0.640509 0.568026 0.535081 O\n0.958786 0.232053 0.224474 O\n0.710312 0.064995 0.130439 O\n0.033780 0.789119 0.773498 O\n0.331959 0.980637 0.345460 O\n0.653459 0.024038 0.669955 F\n0.335892 0.386897 0.948837 F\n0.295842 0.928361 0.898386 F\n0.372984 0.412796 0.420649 F\n0.658800 0.631921 0.030338 F\n0.006638 0.314540 0.694963 F\n0.014776 0.669539 0.308082 F\n",
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"formula_full": "Li1 Mn6 O5 F7",
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},
{
"id": "mp-1205728",
"created_at": "2022-09-04T14:44:20.020526Z",
"structure_string": "Ce2 P2 Os4 C2\n1.0\n1.944925 -5.557344 0.000000\n1.944925 5.557344 0.000000\n0.000000 0.000000 7.091849\nCe P Os C\n2 2 4 2\ndirect\n0.547093 0.452907 0.250000 Ce\n0.452907 0.547093 0.750000 Ce\n0.270546 0.729454 0.250000 P\n0.729454 0.270546 0.750000 P\n0.832804 0.167196 0.054196 Os\n0.167196 0.832804 0.945804 Os\n0.167196 0.832804 0.554196 Os\n0.832804 0.167196 0.445804 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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],
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"formula_full": "Ce2 P2 Os4 C2",
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{
"id": "mp-768756",
"created_at": "2022-09-04T14:44:28.691153Z",
"structure_string": "Li8 Bi4 B20 O40\n1.0\n16.420050 0.000000 0.000000\n0.000000 7.258737 0.000000\n0.000000 0.332886 7.253268\nLi Bi B O\n8 4 20 40\ndirect\n0.841448 0.984745 0.089142 Li\n0.658552 0.484745 0.089142 Li\n0.085746 0.390950 0.307265 Li\n0.414254 0.890950 0.307265 Li\n0.585746 0.109050 0.692735 Li\n0.914254 0.609050 0.692735 Li\n0.341448 0.515255 0.910858 Li\n0.158552 0.015255 0.910858 Li\n0.875114 0.476980 0.168694 Bi\n0.624886 0.976980 0.168694 Bi\n0.375114 0.023020 0.831306 Bi\n0.124886 0.523020 0.831306 Bi\n0.978925 0.078377 0.197402 B\n0.521075 0.578377 0.197402 B\n0.231536 0.485591 0.229509 B\n0.268464 0.985591 0.229509 B\n0.478925 0.256334 0.259299 B\n0.021075 0.756334 0.259299 B\n0.378963 0.507114 0.310613 B\n0.121037 0.007114 0.310613 B\n0.725767 0.478044 0.451255 B\n0.774233 0.978044 0.451255 B\n0.225767 0.021956 0.548745 B\n0.274233 0.521956 0.548745 B\n0.878963 0.992886 0.689387 B\n0.621037 0.492886 0.689387 B\n0.978925 0.243666 0.740701 B\n0.521075 0.743666 0.740701 B\n0.731536 0.014409 0.770491 B\n0.768464 0.514409 0.770491 B\n0.478925 0.421623 0.802598 B\n0.021075 0.921623 0.802598 B\n0.166457 0.459686 0.115857 O\n0.333543 0.959686 0.115857 O\n0.914977 0.190486 0.141845 O\n0.585023 0.690486 0.141845 O\n0.190154 0.021021 0.170489 O\n0.537093 0.387855 0.187777 O\n0.309846 0.521021 0.170489 O\n0.962907 0.887855 0.187777 O\n0.497713 0.073315 0.265741 O\n0.002287 0.573315 0.265741 O\n0.744605 0.466863 0.268619 O\n0.053894 0.138238 0.251847 O\n0.755395 0.966863 0.268619 O\n0.446106 0.638238 0.251847 O\n0.406437 0.316568 0.322089 O\n0.093563 0.816568 0.322089 O\n0.214104 0.469780 0.420740 O\n0.285896 0.969780 0.420740 O\n0.649219 0.436803 0.510963 O\n0.149219 0.063197 0.489037 O\n0.850781 0.936803 0.510963 O\n0.350781 0.563197 0.489037 O\n0.714104 0.030220 0.579260 O\n0.785896 0.530220 0.579260 O\n0.906437 0.183432 0.677911 O\n0.593563 0.683432 0.677911 O\n0.553894 0.361762 0.748153 O\n0.244605 0.033137 0.731381 O\n0.946106 0.861762 0.748153 O\n0.255395 0.533137 0.731381 O\n0.997713 0.426685 0.734259 O\n0.502287 0.926685 0.734259 O\n0.037093 0.112145 0.812223 O\n0.690154 0.478979 0.829511 O\n0.462907 0.612145 0.812223 O\n0.809846 0.978979 0.829511 O\n0.414977 0.309514 0.858155 O\n0.085023 0.809514 0.858155 O\n0.666457 0.040314 0.884143 O\n0.833543 0.540314 0.884143 O\n",
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"volume": 864.5084865355528,
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"formula_full": "Li8 Bi4 B20 O40",
"formula_reduced": "Li2Bi(BO2)5",
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"energy": -550.71894118,
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"updated_at": "2021-11-28T01:36:44.589000Z",
"spacegroup": 14
},
{
"id": "mp-1205568",
"created_at": "2022-09-04T14:44:19.994133Z",
"structure_string": "Sr2 Li1 Os1 O6\n1.0\n-3.965769 -3.965769 0.000000\n-3.965769 0.000000 -3.965769\n0.000000 -3.965769 -3.965769\nSr Li Os O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Os\n0.760110 0.760110 0.239890 O\n0.239890 0.239890 0.760110 O\n0.760110 0.239890 0.760110 O\n0.239890 0.760110 0.239890 O\n0.239890 0.760110 0.760110 O\n0.760110 0.239890 0.239890 O\n",
"nsites": 10,
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"elements": [
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],
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