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{
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{
"id": "mp-644129",
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"structure_string": "K4 Ni4 P4 H8 O20\n1.0\n5.610276 -0.000217 -0.000020\n-0.000324 8.361014 0.000434\n-0.000033 0.000523 9.541447\nK Ni P H O\n4 4 4 8 20\ndirect\n0.499981 0.457652 0.315361 K\n0.499982 0.457653 0.815387 K\n0.999981 0.542793 0.065364 K\n0.999982 0.542769 0.565369 K\n0.499657 0.017289 0.752270 Ni\n0.000039 0.982837 0.502526 Ni\n0.500049 0.017378 0.252215 Ni\n0.000293 0.982763 0.002603 Ni\n0.500031 0.791282 0.039029 P\n0.500031 0.791274 0.539008 P\n0.000033 0.208520 0.289059 P\n0.999951 0.208456 0.789129 P\n0.640338 0.191062 0.042727 H\n0.640346 0.191062 0.542769 H\n0.359669 0.191074 0.042747 H\n0.359638 0.191079 0.542765 H\n0.859610 0.809174 0.292896 H\n0.859585 0.809172 0.792908 H\n0.140376 0.809183 0.292891 H\n0.140371 0.809136 0.792888 H\n0.499985 0.821733 0.379752 O\n0.499993 0.821744 0.879743 O\n0.000020 0.178259 0.129784 O\n0.000020 0.178309 0.629810 O\n0.500010 0.611221 0.068144 O\n0.499981 0.611195 0.568129 O\n0.000012 0.388634 0.318085 O\n0.000006 0.388438 0.818460 O\n0.500009 0.207787 0.103865 O\n0.499983 0.207792 0.603876 O\n0.000002 0.792289 0.353934 O\n0.000030 0.792274 0.853935 O\n0.721391 0.875827 0.111935 O\n0.721490 0.875745 0.611858 O\n0.278501 0.875745 0.111871 O\n0.278481 0.875743 0.611860 O\n0.778421 0.123957 0.361883 O\n0.778303 0.123823 0.861830 O\n0.221663 0.123960 0.361873 O\n0.221753 0.123917 0.861856 O\n",
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"updated_at": "2021-11-28T01:34:27.347000Z",
"spacegroup": 31
},
{
"id": "mp-758919",
"created_at": "2022-09-04T14:39:09.526433Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n2.659982 6.653261 0.000000\n-2.659982 6.653261 0.000000\n0.000000 3.938286 9.959117\nLi Fe P O\n4 4 4 20\ndirect\n0.989777 0.010223 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.010223 0.989777 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.618734 0.629428 0.815960 P\n0.629428 0.618734 0.315960 P\n0.381266 0.370572 0.184040 P\n0.370572 0.381266 0.684040 P\n0.310328 0.317639 0.836582 O\n0.689801 0.711918 0.896315 O\n0.162705 0.092023 0.041762 O\n0.309018 0.791161 0.852605 O\n0.802488 0.316764 0.853317 O\n0.837295 0.907977 0.958238 O\n0.689672 0.682361 0.163418 O\n0.310199 0.288082 0.103685 O\n0.791161 0.309018 0.352605 O\n0.316764 0.802488 0.353317 O\n0.690982 0.208839 0.147395 O\n0.197512 0.683236 0.146683 O\n0.317639 0.310328 0.336582 O\n0.711918 0.689801 0.396315 O\n0.092023 0.162705 0.541762 O\n0.208839 0.690982 0.647395 O\n0.683236 0.197512 0.646683 O\n0.907977 0.837295 0.458238 O\n0.288082 0.310199 0.603685 O\n0.682361 0.689672 0.663418 O\n",
"nsites": 32,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.2740606106106114,
"density_atomic": 0.09077910354099429,
"volume": 352.5040317846865,
"volume_molar": 6.63384030585905,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:34:36.292000Z",
"spacegroup": 15
},
{
"id": "mp-758553",
"created_at": "2022-09-04T14:39:07.181637Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"volume": 309.5839837226354,
"volume_molar": 6.6584225964973545,
"formula_full": "Li4 Ti2 Nb3 Fe3 O16",
"formula_reduced": "Li4Ti2Nb3Fe3O16",
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"energy": -231.37034793,
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"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 1
},
{
"id": "mp-1223322",
"created_at": "2022-09-04T14:39:07.929531Z",
"structure_string": "K1 Rb1 Mn1 F6\n1.0\n0.000000 4.272036 4.272036\n4.272036 0.000000 4.272036\n4.272036 4.272036 0.000000\nK Rb Mn F\n1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mn\n0.783537 0.783537 0.216463 F\n0.216463 0.783537 0.216463 F\n0.783537 0.216463 0.216463 F\n0.216463 0.216463 0.783537 F\n0.783537 0.216463 0.783537 F\n0.216463 0.783537 0.783537 F\n",
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"Mn",
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],
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"volume": 155.93180532576318,
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"formula_full": "K1 Rb1 Mn1 F6",
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"formula_anonymous": "ABCD6",
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"spacegroup": 216
},
{
"id": "mp-1096334",
"created_at": "2022-09-04T14:39:07.934947Z",
"structure_string": "Ti2 Ag1 Mo1\n1.0\n-4.982151 5.556345 7.886109\n4.982151 -5.556345 7.886109\n4.982151 5.556345 -7.886109\nTi Ag Mo\n2 1 1\ndirect\n0.000000 0.221649 0.221649 Ti\n0.000000 0.778351 0.778351 Ti\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n",
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"spacegroup": 71
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{
"id": "mp-608080",
"created_at": "2022-09-04T14:39:06.676722Z",
"structure_string": "Al12 P16 O64\n1.0\n6.583773 -11.403429 0.000000\n6.583773 11.403429 0.000000\n0.000000 0.000000 18.370379\nAl P O\n12 16 64\ndirect\n0.145009 0.670167 0.490449 Al\n0.525158 0.854991 0.490449 Al\n0.474842 0.145009 0.509551 Al\n0.525158 0.670167 0.990449 Al\n0.670167 0.525158 0.509551 Al\n0.329833 0.474842 0.490449 Al\n0.145009 0.474842 0.990449 Al\n0.670167 0.145009 0.009551 Al\n0.329833 0.854991 0.990449 Al\n0.854991 0.525158 0.009551 Al\n0.854991 0.329833 0.509551 Al\n0.474842 0.329833 0.009551 Al\n0.572089 0.906007 0.926009 P\n0.093993 0.666082 0.926009 P\n0.666082 0.572089 0.073991 P\n0.666667 0.333333 0.404108 P\n0.333333 0.666667 0.595892 P\n0.572089 0.666082 0.426009 P\n0.666667 0.333333 0.904108 P\n0.093993 0.427911 0.426009 P\n0.333333 0.666667 0.095892 P\n0.666082 0.093993 0.573991 P\n0.333918 0.427911 0.926009 P\n0.427911 0.333918 0.573991 P\n0.906007 0.333918 0.073991 P\n0.333918 0.906007 0.426009 P\n0.427911 0.093993 0.073991 P\n0.906007 0.572089 0.573991 P\n0.322798 0.771581 0.066958 O\n0.805262 0.210038 0.054890 O\n0.381870 0.334484 0.650571 O\n0.666667 0.333333 0.821077 O\n0.577449 0.438538 0.068459 O\n0.047387 0.381870 0.349429 O\n0.448782 0.677202 0.066958 O\n0.995383 0.362427 0.482823 O\n0.422551 0.561462 0.931541 O\n0.861089 0.438538 0.568459 O\n0.334484 0.381870 0.849429 O\n0.577449 0.138911 0.568459 O\n0.618130 0.665516 0.349429 O\n0.789962 0.595223 0.054890 O\n0.362427 0.367044 0.517177 O\n0.861089 0.422551 0.068459 O\n0.138911 0.561462 0.431541 O\n0.637573 0.004617 0.982823 O\n0.637573 0.632956 0.482823 O\n0.561462 0.138911 0.068459 O\n0.322798 0.551218 0.566958 O\n0.438538 0.577449 0.431541 O\n0.210038 0.404777 0.945110 O\n0.771581 0.322798 0.433042 O\n0.995383 0.632956 0.982823 O\n0.422551 0.861089 0.431541 O\n0.438538 0.861089 0.931541 O\n0.210038 0.805262 0.445110 O\n0.789962 0.194738 0.554890 O\n0.004617 0.637573 0.517177 O\n0.194738 0.404777 0.445110 O\n0.367044 0.362427 0.982823 O\n0.362427 0.995383 0.017177 O\n0.632956 0.637573 0.017177 O\n0.194738 0.789962 0.945110 O\n0.404777 0.194738 0.054890 O\n0.561462 0.422551 0.568459 O\n0.677202 0.448782 0.433042 O\n0.333333 0.666667 0.678923 O\n0.448782 0.771581 0.566958 O\n0.595223 0.789962 0.445110 O\n0.666667 0.333333 0.321077 O\n0.551218 0.228419 0.433042 O\n0.677202 0.228419 0.933042 O\n0.333333 0.666667 0.178923 O\n0.665516 0.047387 0.650571 O\n0.381870 0.047387 0.150571 O\n0.228419 0.677202 0.566958 O\n0.551218 0.322798 0.933042 O\n0.404777 0.210038 0.554890 O\n0.228419 0.551218 0.066958 O\n0.805262 0.595223 0.554890 O\n0.632956 0.995383 0.517177 O\n0.138911 0.577449 0.931541 O\n0.665516 0.618130 0.150571 O\n0.595223 0.805262 0.945110 O\n0.771581 0.448782 0.933042 O\n0.047387 0.665516 0.849429 O\n0.618130 0.952613 0.849429 O\n0.952613 0.618130 0.650571 O\n0.004617 0.367044 0.017177 O\n0.334484 0.952613 0.349429 O\n0.367044 0.004617 0.482823 O\n0.952613 0.334484 0.150571 O\n",
"nsites": 92,
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],
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"volume": 2758.4074903745204,
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"formula_full": "Al12 P16 O64",
"formula_reduced": "Al3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -691.27070585,
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"spacegroup": 165
},
{
"id": "mp-1190655",
"created_at": "2022-09-04T14:39:07.942800Z",
"structure_string": "Li4 B4 H16\n1.0\n7.484810 0.000000 0.000000\n0.000000 8.685812 0.000000\n0.000000 1.042278 13.773539\nLi B H\n4 4 16\ndirect\n0.514331 0.743639 0.842494 Li\n0.514331 0.756361 0.157506 Li\n0.485669 0.256361 0.157506 Li\n0.485669 0.243639 0.842494 Li\n0.432088 0.504859 0.154085 B\n0.432088 0.995141 0.845915 B\n0.567912 0.495141 0.845915 B\n0.567912 0.004859 0.154085 B\n0.353650 0.462487 0.084099 H\n0.353650 0.037513 0.915901 H\n0.646350 0.537513 0.915901 H\n0.646350 0.962487 0.084099 H\n0.587704 0.547566 0.141817 H\n0.587704 0.952434 0.858183 H\n0.412296 0.452434 0.858183 H\n0.412296 0.047566 0.141817 H\n0.474501 0.211293 0.343863 H\n0.474501 0.288707 0.656137 H\n0.525499 0.788707 0.656137 H\n0.525499 0.711293 0.343863 H\n0.391937 0.451853 0.235147 H\n0.391937 0.048147 0.764853 H\n0.608063 0.548147 0.764853 H\n0.608063 0.951853 0.235147 H\n",
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{
"id": "mp-770632",
"created_at": "2022-09-04T14:39:08.004816Z",
"structure_string": "Li6 Cr2 O8\n1.0\n6.402270 -0.000007 0.000230\n-0.000006 5.463260 0.000156\n0.000179 0.000143 5.025534\nLi Cr O\n6 2 8\ndirect\n0.000006 0.159678 0.490084 Li\n0.246903 0.331750 0.991223 Li\n0.253094 0.668260 0.491277 Li\n0.500023 0.840359 0.990050 Li\n0.746904 0.668285 0.491260 Li\n0.753106 0.331755 0.991242 Li\n0.000010 0.828219 0.998899 Cr\n0.499981 0.171803 0.498236 Cr\n0.999981 0.128066 0.887434 O\n0.000027 0.818869 0.342692 O\n0.225806 0.684512 0.892014 O\n0.274099 0.315511 0.391807 O\n0.500018 0.181131 0.842088 O\n0.499940 0.871693 0.387280 O\n0.725866 0.315560 0.391920 O\n0.774235 0.684549 0.891962 O\n",
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"formula_full": "Li6 Cr2 O8",
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{
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