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{
"id": "mp-696695",
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"structure_string": "Ba2 Ca2 C2 O6\n1.0\n2.652970 -4.595078 0.000000\n2.652970 4.595078 0.000000\n0.000000 0.000000 13.138282\nBa Ca C O\n2 2 2 6\ndirect\n0.666667 0.333333 0.499870 Ba\n0.333333 0.666667 0.999870 Ba\n0.666667 0.333333 0.806152 Ca\n0.333333 0.666667 0.306152 Ca\n0.000000 0.000000 0.922820 C\n0.000000 0.000000 0.422820 C\n0.858897 0.717795 0.924390 O\n0.282205 0.141103 0.924390 O\n0.858897 0.141103 0.924390 O\n0.141103 0.282205 0.424390 O\n0.717795 0.858897 0.424390 O\n0.141103 0.858897 0.424390 O\n",
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{
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{
"id": "mp-807569",
"created_at": "2022-09-04T14:39:59.444502Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n5.225015 0.000000 0.000000\n-2.144947 -4.898018 0.000000\n0.957346 2.475241 -7.290837\nLi Co O F\n8 2 6 2\ndirect\n0.739790 0.764854 0.993821 Li\n0.283746 0.034631 0.780708 Li\n0.243165 0.928066 0.583363 Li\n0.754144 0.368772 0.558031 Li\n0.244797 0.625763 0.427078 Li\n0.770451 0.065085 0.421684 Li\n0.726324 0.971453 0.214314 Li\n0.247129 0.252345 0.000286 Li\n0.740707 0.614168 0.794126 Co\n0.304912 0.360160 0.242492 Co\n0.834451 0.176274 0.985472 O\n0.501507 0.781862 0.801135 O\n0.983849 0.081846 0.606988 O\n0.459996 0.463399 0.375565 O\n0.011532 0.902925 0.398172 O\n0.501056 0.233209 0.192843 O\n0.506572 0.561602 0.621302 F\n0.145872 0.813590 0.002616 F\n",
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"elements": [
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"formula_full": "Li8 Co2 O6 F2",
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},
{
"id": "mp-1227483",
"created_at": "2022-09-04T14:39:59.449497Z",
"structure_string": "Ca8 Mn4 Sb4 O24\n1.0\n5.555733 0.000022 -0.035199\n0.000045 11.421879 -0.000032\n-0.050165 -0.000022 7.642586\nCa Mn Sb O\n8 4 4 24\ndirect\n0.509896 0.275692 0.248986 Ca\n0.509841 0.775668 0.248909 Ca\n0.990027 0.025793 0.251109 Ca\n0.989942 0.525772 0.251021 Ca\n0.489982 0.224225 0.750989 Ca\n0.489963 0.724205 0.751090 Ca\n0.009840 0.474315 0.748986 Ca\n0.009921 0.974321 0.748960 Ca\n0.000245 0.750190 0.000091 Mn\n0.500016 0.499948 0.500038 Mn\n0.000056 0.250008 0.999771 Mn\n0.500316 0.999854 0.499977 Mn\n0.000015 0.250013 0.499912 Sb\n0.999979 0.750023 0.500008 Sb\n0.500007 0.999958 0.000083 Sb\n0.499986 0.499965 0.999968 Sb\n0.791419 0.402614 0.048879 O\n0.791511 0.902607 0.048917 O\n0.708614 0.152536 0.451150 O\n0.708598 0.652577 0.451115 O\n0.208628 0.097420 0.951108 O\n0.208643 0.597469 0.951123 O\n0.291412 0.347411 0.548883 O\n0.291450 0.847368 0.548949 O\n0.193620 0.104876 0.548033 O\n0.193546 0.604903 0.547999 O\n0.306484 0.354851 0.951961 O\n0.306502 0.854847 0.951954 O\n0.806480 0.395177 0.451995 O\n0.806565 0.895145 0.451999 O\n0.693563 0.145117 0.047984 O\n0.693540 0.645113 0.047979 O\n0.405372 0.483544 0.256255 O\n0.405471 0.983463 0.256377 O\n0.094441 0.233324 0.243661 O\n0.094415 0.733371 0.243744 O\n0.594503 0.016642 0.743781 O\n0.594388 0.516674 0.743700 O\n0.905405 0.266487 0.756256 O\n0.905400 0.766513 0.756300 O\n",
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"volume": 484.9547243145564,
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"formula_full": "Ca8 Mn4 Sb4 O24",
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"spacegroup": 14
},
{
"id": "mp-754787",
"created_at": "2022-09-04T14:39:59.454740Z",
"structure_string": "Sm4 Tl4 O12\n1.0\n5.702096 0.000000 0.000000\n0.000000 6.071963 0.000000\n0.000000 0.000000 8.641722\nSm Tl O\n4 4 12\ndirect\n0.975994 0.069115 0.250000 Sm\n0.475994 0.430885 0.750000 Sm\n0.524006 0.569115 0.250000 Sm\n0.024006 0.930885 0.750000 Sm\n0.500000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.654394 0.077556 0.750000 O\n0.189564 0.186264 0.580678 O\n0.189564 0.186264 0.919322 O\n0.689564 0.313736 0.419322 O\n0.689564 0.313736 0.080678 O\n0.154394 0.422444 0.250000 O\n0.845606 0.577556 0.750000 O\n0.310436 0.686264 0.919322 O\n0.310436 0.686264 0.580678 O\n0.810436 0.813736 0.080678 O\n0.810436 0.813736 0.419322 O\n0.345606 0.922444 0.250000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Sm-Tl",
"density": 8.940700349866306,
"density_atomic": 0.06684455912599378,
"volume": 299.2016143348699,
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"formula_full": "Sm4 Tl4 O12",
"formula_reduced": "SmTlO3",
"formula_anonymous": "ABC3",
"energy": -135.89652777,
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{
"id": "mp-783910",
"created_at": "2022-09-04T14:39:59.467960Z",
"structure_string": "Li16 Fe16 B16 O48\n1.0\n9.029723 0.000000 0.000000\n0.000000 10.347332 0.000000\n0.000000 0.248513 10.483561\nLi Fe B O\n16 16 16 48\ndirect\n0.759799 0.660847 0.542226 Li\n0.740201 0.160847 0.542226 Li\n0.259799 0.839153 0.457774 Li\n0.240201 0.339153 0.457774 Li\n0.244061 0.591208 0.294765 Li\n0.255939 0.091208 0.294765 Li\n0.758444 0.838671 0.206493 Li\n0.741556 0.338671 0.206493 Li\n0.743243 0.589655 0.045016 Li\n0.756757 0.089655 0.045016 Li\n0.243243 0.910345 0.954984 Li\n0.256757 0.410345 0.954984 Li\n0.258444 0.661329 0.793507 Li\n0.241556 0.161329 0.793507 Li\n0.744061 0.908792 0.705235 Li\n0.755939 0.408792 0.705235 Li\n0.086326 0.620247 0.550676 Fe\n0.413674 0.120247 0.550676 Fe\n0.586326 0.879753 0.449324 Fe\n0.913674 0.379753 0.449324 Fe\n0.584365 0.621982 0.299153 Fe\n0.915635 0.121982 0.299153 Fe\n0.089363 0.875268 0.205675 Fe\n0.410637 0.375268 0.205675 Fe\n0.084086 0.630152 0.044552 Fe\n0.415914 0.130152 0.044552 Fe\n0.584086 0.869848 0.955448 Fe\n0.915914 0.369848 0.955448 Fe\n0.589363 0.624732 0.794325 Fe\n0.910637 0.124732 0.794325 Fe\n0.084365 0.878018 0.700847 Fe\n0.415635 0.378018 0.700847 Fe\n0.416229 0.628967 0.543195 B\n0.083771 0.128967 0.543195 B\n0.916229 0.871033 0.456805 B\n0.583771 0.371033 0.456805 B\n0.917006 0.629908 0.291909 B\n0.582994 0.129908 0.291909 B\n0.416491 0.879258 0.207030 B\n0.083509 0.379258 0.207030 B\n0.416072 0.621088 0.041706 B\n0.083928 0.121088 0.041706 B\n0.916072 0.878912 0.958294 B\n0.583928 0.378912 0.958294 B\n0.916491 0.620742 0.792970 B\n0.583509 0.120742 0.792970 B\n0.417006 0.870092 0.708091 B\n0.082994 0.370092 0.708091 B\n0.412744 0.908843 0.579738 O\n0.087256 0.408843 0.579738 O\n0.788145 0.858416 0.529502 O\n0.711855 0.358416 0.529502 O\n0.052689 0.842756 0.513656 O\n0.447311 0.342756 0.513656 O\n0.552689 0.657244 0.486344 O\n0.947311 0.157244 0.486344 O\n0.288145 0.641584 0.470498 O\n0.211855 0.141584 0.470498 O\n0.912744 0.591157 0.420262 O\n0.587256 0.091157 0.420262 O\n0.909165 0.908127 0.328062 O\n0.590835 0.408127 0.328062 O\n0.291112 0.891954 0.283329 O\n0.208888 0.391954 0.283329 O\n0.550252 0.841588 0.263388 O\n0.949748 0.341588 0.263388 O\n0.053340 0.659999 0.234161 O\n0.446660 0.159999 0.234161 O\n0.788435 0.641771 0.220410 O\n0.711565 0.141771 0.220410 O\n0.411785 0.589952 0.171736 O\n0.088215 0.089952 0.171736 O\n0.409369 0.909242 0.077460 O\n0.090631 0.409242 0.077460 O\n0.789916 0.890756 0.032620 O\n0.710084 0.390756 0.032620 O\n0.050363 0.841210 0.015320 O\n0.449637 0.341210 0.015320 O\n0.550363 0.658790 0.984680 O\n0.949637 0.158790 0.984680 O\n0.289916 0.609244 0.967380 O\n0.210084 0.109244 0.967380 O\n0.909369 0.590758 0.922540 O\n0.590631 0.090758 0.922540 O\n0.911785 0.910048 0.828264 O\n0.588215 0.410048 0.828264 O\n0.288435 0.858229 0.779590 O\n0.211565 0.358229 0.779590 O\n0.553340 0.840001 0.765839 O\n0.946660 0.340001 0.765839 O\n0.050252 0.658412 0.736612 O\n0.449748 0.158412 0.736612 O\n0.791112 0.608046 0.716671 O\n0.708888 0.108046 0.716671 O\n0.409165 0.591873 0.671938 O\n0.090835 0.091873 0.671938 O\n",
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"formula_full": "Li16 Fe16 B16 O48",
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"spacegroup": 14
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{
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"structure_string": "Fe9 P12 O48\n1.0\n13.396334 -0.001624 1.023411\n-0.131238 7.836631 -0.162231\n-0.010407 0.010437 8.941160\nFe P O\n9 12 48\ndirect\n0.167924 0.132840 0.420708 Fe\n0.838076 0.029126 0.170510 Fe\n0.830497 0.634161 0.081692 Fe\n0.172805 0.003449 0.838530 Fe\n0.830081 0.493650 0.658908 Fe\n0.160037 0.531005 0.324945 Fe\n0.499112 0.866196 0.913117 Fe\n0.497544 0.994544 0.493075 Fe\n0.506603 0.467391 0.007895 Fe\n0.610776 0.793138 0.192605 P\n0.387713 0.194961 0.801870 P\n0.057197 0.313546 0.640130 P\n0.279281 0.700108 0.022740 P\n0.280242 0.804022 0.530759 P\n0.058107 0.203179 0.138537 P\n0.942966 0.705325 0.362272 P\n0.941643 0.814085 0.858044 P\n0.721558 0.191609 0.474761 P\n0.722383 0.296297 0.966788 P\n0.609519 0.686583 0.692761 P\n0.387486 0.299665 0.309032 P\n0.271350 0.294654 0.343039 O\n0.434511 0.422050 0.424610 O\n0.728655 0.794554 0.161377 O\n0.417837 0.143914 0.637355 O\n0.055307 0.818930 0.822622 O\n0.395719 0.704313 0.989098 O\n0.910897 0.858806 0.027085 O\n0.750560 0.355950 0.806213 O\n0.559250 0.865521 0.689052 O\n0.436195 0.127240 0.331800 O\n0.085730 0.139254 0.977326 O\n0.608201 0.176503 0.517746 O\n0.430538 0.373564 0.838068 O\n0.942996 0.316905 0.670884 O\n0.744915 0.133645 0.311774 O\n0.395189 0.808049 0.505102 O\n0.248840 0.852921 0.695327 O\n0.101263 0.384595 0.165083 O\n0.098735 0.078673 0.251367 O\n0.767988 0.369413 0.497039 O\n0.942663 0.203684 0.163177 O\n0.576896 0.638926 0.858883 O\n0.756640 0.060819 0.591080 O\n0.090837 0.360570 0.474265 O\n0.231039 0.576204 0.910171 O\n0.902478 0.578728 0.244977 O\n0.085769 0.440801 0.763124 O\n0.606792 0.291423 0.991602 O\n0.566944 0.612996 0.165542 O\n0.914112 0.641156 0.521938 O\n0.106771 0.133840 0.644270 O\n0.585519 0.857980 0.353368 O\n0.571795 0.919114 0.079874 O\n0.258448 0.634590 0.182108 O\n0.761657 0.428837 0.079525 O\n0.232640 0.874432 0.001338 O\n0.888342 0.633809 0.850548 O\n0.059032 0.705355 0.340818 O\n0.910384 0.941630 0.743238 O\n0.579782 0.559527 0.570259 O\n0.272725 0.191582 0.827553 O\n0.429212 0.066140 0.908499 O\n0.902217 0.885090 0.338060 O\n0.766988 0.122030 0.998150 O\n0.237984 0.625428 0.492190 O\n0.723601 0.685605 0.662096 O\n0.239088 0.933853 0.424775 O\n0.407659 0.364155 0.149552 O\n",
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{
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"structure_string": "Ca2 Cu1 S2 Cl2\n1.0\n5.599773 0.000000 0.000000\n0.000000 5.599773 0.000000\n0.000000 0.000000 5.309586\nCa Cu S Cl\n2 1 2 2\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
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