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{
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{
"id": "mp-774262",
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"structure_string": "Li6 Cr3 Cu1 P6 O24\n1.0\n8.509078 0.000000 0.000000\n4.061056 7.511505 0.000000\n4.068682 2.446506 7.110353\nLi Cr Cu P O\n6 3 1 6 24\ndirect\n0.020684 0.999225 0.989068 Li\n0.756347 0.144641 0.349407 Li\n0.475422 0.509266 0.499575 Li\n0.215294 0.850103 0.661600 Li\n0.665761 0.210634 0.849036 Li\n0.847885 0.668002 0.209936 Li\n0.139769 0.143825 0.137987 Cr\n0.360029 0.361875 0.355897 Cr\n0.642328 0.645620 0.645224 Cr\n0.853638 0.850894 0.848681 Cu\n0.049549 0.750358 0.452301 P\n0.450733 0.050908 0.751159 P\n0.750493 0.456517 0.046612 P\n0.253723 0.538005 0.959245 P\n0.540732 0.964073 0.253651 P\n0.956346 0.252879 0.534439 P\n0.118859 0.316586 0.481003 O\n0.330411 0.494308 0.108623 O\n0.041409 0.924807 0.270344 O\n0.523267 0.112662 0.319041 O\n0.243855 0.597886 0.416751 O\n0.035393 0.797205 0.613994 O\n0.261773 0.062338 0.913567 O\n0.436352 0.240785 0.586091 O\n0.598110 0.422837 0.245441 O\n0.200338 0.377987 0.987739 O\n0.082936 0.726547 0.960881 O\n0.366296 0.004521 0.215261 O\n0.614087 0.029846 0.801553 O\n0.908471 0.261171 0.063962 O\n0.803810 0.615344 0.027736 O\n0.400934 0.580144 0.756948 O\n0.577462 0.762592 0.402981 O\n0.725557 0.958797 0.078815 O\n0.965034 0.206487 0.377019 O\n0.758470 0.402947 0.582484 O\n0.490886 0.887045 0.694156 O\n0.961383 0.079406 0.720993 O\n0.692094 0.497196 0.884977 O\n0.884079 0.692731 0.496821 O\n",
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},
{
"id": "mp-1227711",
"created_at": "2022-09-04T14:47:58.590074Z",
"structure_string": "Ca4 Co1 Si8 Ni3 O24\n1.0\n8.998982 0.000000 0.000000\n0.000000 5.308587 0.000000\n0.000000 2.587390 9.513194\nCa Co Si Ni O\n4 1 8 3 24\ndirect\n0.797120 0.500000 0.500000 Ca\n0.297192 0.000000 0.000000 Ca\n0.203228 0.000000 0.500000 Ca\n0.702909 0.500000 0.000000 Ca\n0.407440 0.500000 0.500000 Co\n0.092495 0.691882 0.286157 Si\n0.593402 0.191486 0.786722 Si\n0.092495 0.308118 0.713843 Si\n0.593402 0.808514 0.213278 Si\n0.906953 0.808299 0.713518 Si\n0.406918 0.307787 0.213001 Si\n0.906953 0.191701 0.286482 Si\n0.406918 0.692213 0.786999 Si\n0.908904 0.000000 0.000000 Ni\n0.591022 0.000000 0.500000 Ni\n0.091058 0.500000 0.000000 Ni\n0.088046 0.776798 0.115570 O\n0.588996 0.275734 0.615857 O\n0.088046 0.223202 0.884430 O\n0.588996 0.724266 0.384143 O\n0.912026 0.723189 0.884218 O\n0.411895 0.220177 0.383685 O\n0.912026 0.276811 0.115782 O\n0.411895 0.779823 0.616315 O\n0.018990 0.393199 0.349225 O\n0.519071 0.893295 0.849538 O\n0.018990 0.606801 0.650775 O\n0.519071 0.106705 0.150462 O\n0.981005 0.106805 0.650775 O\n0.481012 0.606669 0.151033 O\n0.981005 0.893195 0.349225 O\n0.481012 0.393331 0.848967 O\n0.248840 0.709692 0.362117 O\n0.749263 0.208956 0.862796 O\n0.248840 0.290308 0.637883 O\n0.749263 0.791044 0.137204 O\n0.750846 0.791066 0.637232 O\n0.250806 0.291249 0.137110 O\n0.750846 0.208934 0.362768 O\n0.250806 0.708751 0.862890 O\n",
"nsites": 40,
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"elements": [
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"Co",
"Si",
"Ni",
"O"
],
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"density": 3.6684446406897564,
"density_atomic": 0.08801593678915032,
"volume": 454.4631513247812,
"volume_molar": 6.842102668777533,
"formula_full": "Ca4 Co1 Si8 Ni3 O24",
"formula_reduced": "Ca4CoSi8(NiO8)3",
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"energy": -312.59148226,
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"updated_at": "2021-11-28T01:38:27.069000Z",
"spacegroup": 3
},
{
"id": "mp-752817",
"created_at": "2022-09-04T14:42:54.660001Z",
"structure_string": "Li2 Fe3 Co5 O16\n1.0\n2.936086 0.000000 0.000000\n0.000000 5.230359 0.000000\n0.000000 1.175403 19.235544\nLi Fe Co O\n2 3 5 16\ndirect\n0.000000 0.251285 0.747289 Li\n0.000000 0.748715 0.252711 Li\n0.000000 0.868531 0.873423 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.131469 0.126577 Fe\n0.500000 0.249971 0.251124 Co\n0.000000 0.372996 0.376658 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.627004 0.623342 Co\n0.500000 0.750029 0.748876 Co\n0.500000 0.262015 0.065045 O\n0.000000 0.397728 0.198858 O\n0.000000 0.367976 0.554622 O\n0.000000 0.602272 0.801142 O\n0.500000 0.515293 0.311948 O\n0.500000 0.484707 0.688052 O\n0.500000 0.737985 0.934955 O\n0.000000 0.632024 0.445378 O\n0.000000 0.854246 0.056109 O\n0.500000 0.753466 0.564722 O\n0.500000 0.021531 0.808489 O\n0.500000 0.978469 0.191511 O\n0.000000 0.891800 0.695668 O\n0.000000 0.145754 0.943891 O\n0.000000 0.108200 0.304332 O\n0.500000 0.246534 0.435278 O\n",
"nsites": 26,
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"elements": [
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"O"
],
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"density": 4.115275980989894,
"density_atomic": 0.088017413833777,
"volume": 295.39609115420757,
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"formula_full": "Li2 Fe3 Co5 O16",
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"formula_anonymous": "A2B3C5D16",
"energy": -178.081878,
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"updated_at": "2021-11-28T01:35:53.166000Z",
"spacegroup": 10
},
{
"id": "mp-760655",
"created_at": "2022-09-04T14:47:23.049473Z",
"structure_string": "Li3 Bi1 P2 O8\n1.0\n2.870803 4.344452 0.000000\n-2.870803 4.344452 0.000000\n0.000000 0.240385 6.376509\nLi Bi P O\n3 1 2 8\ndirect\n0.659347 0.659347 0.204794 Li\n0.000000 0.000000 0.000000 Li\n0.340654 0.340653 0.795206 Li\n0.000000 0.000000 0.500000 Bi\n0.643667 0.643667 0.744798 P\n0.356333 0.356333 0.255202 P\n0.236177 0.236177 0.086992 O\n0.277114 0.277114 0.481571 O\n0.316291 0.748063 0.766644 O\n0.748063 0.316291 0.766644 O\n0.251937 0.683709 0.233356 O\n0.683709 0.251937 0.233356 O\n0.722886 0.722886 0.518429 O\n0.763823 0.763823 0.913008 O\n",
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"elements": [
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],
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"density": 4.382121599571903,
"density_atomic": 0.08801904827797606,
"volume": 159.05648009037893,
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"formula_full": "Li3 Bi1 P2 O8",
"formula_reduced": "Li3Bi(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -95.60276267,
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"updated_at": "2021-11-28T01:38:05.221000Z",
"spacegroup": 12
},
{
"id": "mp-757653",
"created_at": "2022-09-04T14:43:22.729401Z",
"structure_string": "Li16 Fe16 P16 O64\n1.0\n5.108576 0.000000 0.000000\n0.000000 13.705346 0.000000\n0.000000 0.824183 18.173914\nLi Fe P O\n16 16 16 64\ndirect\n0.789648 0.137563 0.059332 Li\n0.220691 0.169123 0.275359 Li\n0.856890 0.274504 0.377977 Li\n0.714088 0.272841 0.884822 Li\n0.214088 0.227159 0.615178 Li\n0.356890 0.225496 0.122023 Li\n0.720691 0.330877 0.224641 Li\n0.289648 0.362437 0.440668 Li\n0.710352 0.637563 0.559332 Li\n0.279309 0.669123 0.775359 Li\n0.643110 0.774504 0.877977 Li\n0.785912 0.772841 0.384822 Li\n0.285912 0.727159 0.115178 Li\n0.143110 0.725496 0.622023 Li\n0.779309 0.830877 0.724641 Li\n0.210352 0.862437 0.940668 Li\n0.756984 0.006837 0.877085 Fe\n0.250387 0.004684 0.624489 Fe\n0.254597 0.108025 0.809726 Fe\n0.703088 0.112759 0.550883 Fe\n0.203088 0.387241 0.949117 Fe\n0.754597 0.391975 0.690274 Fe\n0.750387 0.495316 0.875511 Fe\n0.256984 0.493163 0.622915 Fe\n0.743016 0.506837 0.377085 Fe\n0.249613 0.504684 0.124489 Fe\n0.245403 0.608025 0.309726 Fe\n0.796912 0.612759 0.050883 Fe\n0.296912 0.887241 0.449117 Fe\n0.745403 0.891975 0.190274 Fe\n0.749613 0.995316 0.375511 Fe\n0.243016 0.993163 0.122915 Fe\n0.755841 0.113512 0.216777 P\n0.200062 0.121812 0.455702 P\n0.309587 0.133120 0.965239 P\n0.746537 0.141546 0.707602 P\n0.246537 0.358454 0.792398 P\n0.809587 0.366880 0.534761 P\n0.700062 0.378188 0.044298 P\n0.255841 0.386488 0.283223 P\n0.744159 0.613512 0.716777 P\n0.299938 0.621812 0.955702 P\n0.190413 0.633120 0.465239 P\n0.753463 0.641546 0.207602 P\n0.253463 0.858454 0.292398 P\n0.690413 0.866880 0.034761 P\n0.799938 0.878188 0.544298 P\n0.244159 0.886488 0.783223 P\n0.590896 0.026575 0.188889 O\n0.368562 0.045582 0.416384 O\n0.125469 0.059446 0.927238 O\n0.909179 0.086106 0.456395 O\n0.377381 0.097385 0.046455 O\n0.868725 0.092068 0.295239 O\n0.854190 0.092889 0.780861 O\n0.461248 0.108840 0.691623 O\n0.930299 0.112188 0.642940 O\n0.997079 0.128814 0.164623 O\n0.295906 0.122722 0.538621 O\n0.571892 0.138698 0.919929 O\n0.562137 0.200275 0.218685 O\n0.212237 0.224306 0.419825 O\n0.180573 0.233969 0.967314 O\n0.756686 0.252136 0.709420 O\n0.256686 0.247864 0.790580 O\n0.680573 0.266031 0.532686 O\n0.712237 0.275694 0.080175 O\n0.062137 0.299725 0.281315 O\n0.071892 0.361302 0.580071 O\n0.795906 0.377278 0.961379 O\n0.497079 0.371186 0.335377 O\n0.430299 0.387812 0.857060 O\n0.961248 0.391160 0.808377 O\n0.368725 0.407932 0.204761 O\n0.354190 0.407111 0.719139 O\n0.877381 0.402615 0.453545 O\n0.409179 0.413894 0.043605 O\n0.625469 0.440554 0.572762 O\n0.868562 0.454418 0.083616 O\n0.090896 0.473425 0.311111 O\n0.909104 0.526575 0.688889 O\n0.131438 0.545582 0.916384 O\n0.374531 0.559446 0.427238 O\n0.590821 0.586106 0.956395 O\n0.122619 0.597385 0.546455 O\n0.645810 0.592889 0.280861 O\n0.631275 0.592068 0.795239 O\n0.038752 0.608840 0.191623 O\n0.569701 0.612188 0.142940 O\n0.502921 0.628814 0.664623 O\n0.204094 0.622722 0.038621 O\n0.928108 0.638698 0.419929 O\n0.937863 0.700275 0.718685 O\n0.287763 0.724306 0.919825 O\n0.319427 0.733969 0.467314 O\n0.743314 0.752136 0.209420 O\n0.243314 0.747864 0.290580 O\n0.819427 0.766031 0.032686 O\n0.787763 0.775694 0.580175 O\n0.437863 0.799725 0.781315 O\n0.428108 0.861302 0.080071 O\n0.704094 0.877278 0.461379 O\n0.002921 0.871186 0.835377 O\n0.069701 0.887812 0.357060 O\n0.538752 0.891160 0.308377 O\n0.145810 0.907111 0.219139 O\n0.131275 0.907932 0.704761 O\n0.622619 0.902615 0.953545 O\n0.090821 0.913894 0.543605 O\n0.874531 0.940554 0.072762 O\n0.631438 0.954418 0.583616 O\n0.409104 0.973425 0.811111 O\n",
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],
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"volume": 1272.442983865016,
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"formula_full": "Li16 Fe16 P16 O64",
"formula_reduced": "LiFePO4",
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"energy": -836.08404289,
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"updated_at": "2021-11-28T01:36:13.796000Z",
"spacegroup": 14
},
{
"id": "mp-1176621",
"created_at": "2022-09-04T14:42:14.916975Z",
"structure_string": "Li1 Mn1 F4\n1.0\n3.191143 -3.350618 0.000000\n3.191143 3.350618 0.000000\n0.000000 0.000000 3.187566\nLi Mn F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.693261 0.306739 0.000000 F\n0.306739 0.693261 0.000000 F\n0.211058 0.211058 0.500000 F\n0.788942 0.788942 0.500000 F\n",
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{
"id": "mp-1198197",
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