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{
"id": "mp-541662",
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"structure_string": "Cs6 Fe4 F18\n1.0\n3.228686 -5.592247 0.000000\n3.228686 5.592247 0.000000\n0.000000 0.000000 15.171871\nCs Fe F\n6 4 18\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.432868 Cs\n0.666667 0.333333 0.932868 Cs\n0.666667 0.333333 0.567132 Cs\n0.333333 0.666667 0.067132 Cs\n0.000000 0.000000 0.153000 Fe\n0.000000 0.000000 0.653000 Fe\n0.000000 0.000000 0.847000 Fe\n0.000000 0.000000 0.347000 Fe\n0.131775 0.263550 0.250000 F\n0.868225 0.131775 0.750000 F\n0.263550 0.131775 0.750000 F\n0.736450 0.868225 0.250000 F\n0.131775 0.868225 0.250000 F\n0.868225 0.736450 0.750000 F\n0.149673 0.299347 0.594986 F\n0.850327 0.149673 0.094986 F\n0.299347 0.149673 0.094986 F\n0.700653 0.850327 0.594986 F\n0.149673 0.850327 0.594986 F\n0.850327 0.700653 0.405014 F\n0.850327 0.149673 0.405014 F\n0.850327 0.700653 0.094986 F\n0.299347 0.149673 0.405014 F\n0.700653 0.850327 0.905014 F\n0.149673 0.299347 0.905014 F\n0.149673 0.850327 0.905014 F\n",
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{
"id": "mp-770502",
"created_at": "2022-09-04T14:43:13.495146Z",
"structure_string": "Li6 Cr3 Co1 P6 O24\n1.0\n8.480808 0.000000 0.000000\n4.069639 7.477545 0.000000\n4.069496 2.422654 7.076610\nLi Cr Co P O\n6 3 1 6 24\ndirect\n0.976793 0.007628 0.998117 Li\n0.249813 0.650758 0.849349 Li\n0.524276 0.502623 0.494554 Li\n0.764192 0.344626 0.150005 Li\n0.343281 0.152719 0.765511 Li\n0.151979 0.767467 0.341842 Li\n0.859919 0.861984 0.856522 Cr\n0.640332 0.643765 0.637751 Cr\n0.357602 0.356087 0.355267 Cr\n0.142061 0.144270 0.143615 Co\n0.955100 0.541765 0.249508 P\n0.542167 0.249738 0.955098 P\n0.249638 0.958470 0.538015 P\n0.752526 0.040187 0.459423 P\n0.457318 0.752586 0.036289 P\n0.041909 0.462693 0.752960 P\n0.870321 0.500015 0.711648 O\n0.701356 0.879356 0.486188 O\n0.956454 0.727480 0.077312 O\n0.467334 0.705771 0.878070 O\n0.762901 0.564653 0.408668 O\n0.979115 0.377503 0.198266 O\n0.734799 0.090921 0.934320 O\n0.542326 0.422572 0.769827 O\n0.407260 0.761688 0.562967 O\n0.798255 0.013172 0.623281 O\n0.920673 0.056929 0.264201 O\n0.632093 0.787907 0.998767 O\n0.377305 0.195868 0.983327 O\n0.092322 0.936167 0.735093 O\n0.195670 0.983055 0.376527 O\n0.593318 0.237529 0.430154 O\n0.430658 0.593533 0.232933 O\n0.265960 0.923305 0.056345 O\n0.032144 0.624062 0.793955 O\n0.235460 0.429124 0.591577 O\n0.515701 0.303726 0.116652 O\n0.055940 0.268640 0.921296 O\n0.306201 0.117522 0.510357 O\n0.117530 0.511131 0.305441 O\n",
"nsites": 40,
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"elements": [
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"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-O-P",
"density": 3.0578459366698985,
"density_atomic": 0.08913298747673094,
"volume": 448.7676351075117,
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"formula_full": "Li6 Cr3 Co1 P6 O24",
"formula_reduced": "Li6Cr3Co(PO4)6",
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},
{
"id": "mp-762222",
"created_at": "2022-09-04T14:43:13.495610Z",
"structure_string": "Li8 Cu4 F16\n1.0\n5.602167 0.000000 0.000000\n0.000000 5.595853 0.000000\n0.000000 3.955511 10.324671\nLi Cu F\n8 4 16\ndirect\n0.122019 0.650424 0.771826 Li\n0.259061 0.838074 0.502259 Li\n0.759061 0.161926 0.997741 Li\n0.622019 0.349576 0.728174 Li\n0.377981 0.650424 0.271826 Li\n0.240939 0.838074 0.002259 Li\n0.740939 0.161926 0.497741 Li\n0.877981 0.349576 0.228174 Li\n0.330012 0.244083 0.120421 Cu\n0.830012 0.755917 0.379579 Cu\n0.169988 0.244083 0.620421 Cu\n0.669988 0.755917 0.879579 Cu\n0.639835 0.392713 0.101887 F\n0.822661 0.479528 0.842892 F\n0.979148 0.064748 0.378029 F\n0.322661 0.520472 0.657108 F\n0.534113 0.909278 0.390948 F\n0.034113 0.090722 0.109052 F\n0.860165 0.392713 0.601887 F\n0.479148 0.935252 0.121971 F\n0.520852 0.064748 0.878029 F\n0.139835 0.607287 0.398113 F\n0.965887 0.909278 0.890948 F\n0.465887 0.090722 0.609052 F\n0.677339 0.479528 0.342892 F\n0.020852 0.935252 0.621971 F\n0.177339 0.520472 0.157108 F\n0.360165 0.607287 0.898113 F\n",
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"elements": [
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"volume": 323.66710982479015,
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"formula_full": "Li8 Cu4 F16",
"formula_reduced": "Li2CuF4",
"formula_anonymous": "AB2C4",
"energy": -133.94630145,
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"spacegroup": 14
},
{
"id": "mp-1111969",
"created_at": "2022-09-04T14:43:13.498105Z",
"structure_string": "K2 Tl1 Cu1 Cl6\n1.0\n0.000000 5.150986 5.150986\n5.150986 0.000000 5.150986\n5.150986 5.150986 0.000000\nK Tl Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737477 0.262523 0.262523 Cl\n0.262523 0.262523 0.737477 Cl\n0.262523 0.737477 0.737477 Cl\n0.262523 0.737477 0.262523 Cl\n0.737477 0.262523 0.737477 Cl\n0.737477 0.737477 0.262523 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-Tl",
"density": 3.3949900679900433,
"density_atomic": 0.03658464926485447,
"volume": 273.3386871527735,
"volume_molar": 16.460840491876056,
"formula_full": "K2 Tl1 Cu1 Cl6",
"formula_reduced": "K2TlCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.01164427,
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"spacegroup": 225
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{
"id": "mp-778088",
"created_at": "2022-09-04T14:43:13.502019Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.001429 0.000000 0.000000\n-0.014839 -8.678219 0.000000\n1.619975 2.823336 19.196258\nLi Mn Cr O\n32 13 3 48\ndirect\n0.991581 0.168305 0.249414 Li\n0.875336 0.374435 0.375134 Li\n0.749412 0.249793 0.000078 Li\n0.743663 0.919988 0.000523 Li\n0.994499 0.167615 0.749703 Li\n0.755867 0.579672 0.499922 Li\n0.875570 0.375611 0.875186 Li\n0.749856 0.251462 0.499850 Li\n0.744153 0.919210 0.500535 Li\n0.624770 0.125113 0.125005 Li\n0.755304 0.580419 0.999720 Li\n0.507159 0.331638 0.250423 Li\n0.622178 0.124687 0.625195 Li\n0.500369 0.000477 0.249946 Li\n0.494011 0.668242 0.249872 Li\n0.505698 0.332188 0.750313 Li\n0.376807 0.874231 0.374846 Li\n0.498331 0.000161 0.749847 Li\n0.249469 0.749735 0.000017 Li\n0.494218 0.667906 0.749911 Li\n0.244596 0.419148 0.000168 Li\n0.377020 0.874584 0.874872 Li\n0.257243 0.081520 0.499284 Li\n0.249505 0.749809 0.499986 Li\n0.124807 0.625030 0.124987 Li\n0.243298 0.418406 0.500032 Li\n0.006055 0.831502 0.249947 Li\n0.257006 0.081023 0.999854 Li\n0.124437 0.624412 0.624808 Li\n0.000101 0.499969 0.249912 Li\n0.006274 0.831863 0.750309 Li\n0.001118 0.500576 0.750307 Li\n0.873242 0.706963 0.374503 Mn\n0.873266 0.707677 0.874375 Mn\n0.625540 0.791345 0.125010 Mn\n0.624723 0.458485 0.125002 Mn\n0.626239 0.791464 0.625008 Mn\n0.623394 0.459621 0.624390 Mn\n0.374937 0.541733 0.375076 Mn\n0.375644 0.210135 0.375567 Mn\n0.374764 0.541585 0.874995 Mn\n0.375807 0.209681 0.875577 Mn\n0.124631 0.958434 0.124950 Mn\n0.125632 0.291531 0.124945 Mn\n0.126510 0.957468 0.625648 Mn\n0.880049 0.039761 0.375001 Cr\n0.880675 0.041631 0.874839 Cr\n0.120321 0.289918 0.625051 Cr\n0.963732 0.106402 0.068952 O\n0.928116 0.785043 0.069020 O\n0.927524 0.427385 0.068114 O\n0.967823 0.106881 0.569019 O\n0.822066 0.965035 0.181139 O\n0.822619 0.322615 0.182022 O\n0.928135 0.785032 0.568947 O\n0.923074 0.429498 0.567349 O\n0.786612 0.643405 0.181006 O\n0.711960 0.853374 0.318564 O\n0.822221 0.965350 0.680947 O\n0.825475 0.324244 0.681833 O\n0.677987 0.534453 0.319018 O\n0.675567 0.177086 0.317900 O\n0.786706 0.643712 0.680812 O\n0.712297 0.853496 0.818272 O\n0.463698 0.606516 0.069033 O\n0.571398 0.715168 0.431071 O\n0.572624 0.073862 0.432111 O\n0.678043 0.534087 0.818884 O\n0.676826 0.175834 0.817967 O\n0.427584 0.927250 0.068066 O\n0.428390 0.285218 0.069154 O\n0.537000 0.394263 0.430954 O\n0.462360 0.607290 0.568885 O\n0.571133 0.714923 0.930980 O\n0.569293 0.073442 0.932361 O\n0.322421 0.822734 0.182029 O\n0.321945 0.464991 0.181120 O\n0.428350 0.927583 0.567935 O\n0.428705 0.285912 0.569135 O\n0.537626 0.394251 0.931093 O\n0.286247 0.143422 0.181012 O\n0.212949 0.357078 0.319060 O\n0.322500 0.821667 0.681795 O\n0.323299 0.464021 0.681062 O\n0.177389 0.677716 0.318110 O\n0.175254 0.036897 0.319059 O\n0.288612 0.140090 0.681627 O\n0.212869 0.356827 0.818901 O\n0.072647 0.572418 0.431918 O\n0.075579 0.217283 0.431661 O\n0.177444 0.677491 0.817998 O\n0.178794 0.036379 0.818878 O\n0.033216 0.893387 0.431125 O\n0.072589 0.572497 0.931932 O\n0.075089 0.216516 0.931399 O\n0.031129 0.893818 0.930937 O\n",
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"volume": 833.1847106763726,
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"formula_full": "Li32 Mn13 Cr3 O48",
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{
"id": "mp-1187380",
"created_at": "2022-09-04T14:43:13.663802Z",
"structure_string": "Tb1 Ta3\n1.0\n0.000000 3.441803 3.441803\n3.441803 0.000000 3.441803\n3.441803 3.441803 0.000000\nTb Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Ta\n",
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"formula_full": "Tb1 Ta3",
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{
"id": "mp-1031881",
"created_at": "2022-09-04T14:43:13.506570Z",
"structure_string": "Mg6 Ti1 Ni1 O8\n1.0\n8.859836 0.000000 0.000000\n0.000000 4.215561 0.000000\n0.000000 0.000000 4.215561\nMg Ti Ni O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.236331 0.000000 0.500000 Mg\n0.763669 0.000000 0.500000 Mg\n0.236331 0.500000 0.000000 Mg\n0.763669 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.275335 0.000000 0.000000 O\n0.724665 0.000000 0.000000 O\n0.250890 0.500000 0.500000 O\n0.749110 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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