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{
"id": "mp-1222363",
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"structure_string": "Li1 La4 Al1 O8\n1.0\n2.691256 -6.348009 0.000000\n2.691256 6.348009 0.000000\n0.000000 0.000000 5.394933\nLi La Al O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.362896 0.637104 0.000000 La\n0.863871 0.136129 0.500000 La\n0.136129 0.863871 0.500000 La\n0.637104 0.362896 0.000000 La\n0.500000 0.500000 0.500000 Al\n0.180361 0.819639 0.000000 O\n0.670408 0.329592 0.500000 O\n0.329592 0.670408 0.500000 O\n0.819639 0.180361 0.000000 O\n0.257393 0.257393 0.260832 O\n0.742607 0.742607 0.739168 O\n0.257393 0.257393 0.739168 O\n0.742607 0.742607 0.260832 O\n",
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{
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{
"id": "mp-12384",
"created_at": "2022-09-04T14:46:00.557180Z",
"structure_string": "Na2 Er2 P4 S12\n1.0\n6.999701 0.000000 0.000000\n0.286120 7.177806 0.000000\n0.327502 0.539580 9.154998\nNa Er P S\n2 2 4 12\ndirect\n0.471727 0.397157 0.278992 Na\n0.528273 0.602843 0.721008 Na\n0.978388 0.117956 0.747714 Er\n0.021612 0.882044 0.252286 Er\n0.350550 0.961815 0.972767 P\n0.649450 0.038185 0.027233 P\n0.934837 0.393025 0.435152 P\n0.065163 0.606975 0.564848 P\n0.127767 0.475616 0.759004 S\n0.834754 0.837137 0.950480 S\n0.290361 0.701631 0.438782 S\n0.872233 0.524384 0.240996 S\n0.859205 0.818622 0.561879 S\n0.709639 0.298369 0.561218 S\n0.140795 0.181378 0.438121 S\n0.347793 0.967388 0.751116 S\n0.299008 0.712237 0.075799 S\n0.700992 0.287763 0.924201 S\n0.652207 0.032612 0.248884 S\n0.165246 0.162863 0.049520 S\n",
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"formula_full": "Na2 Er2 P4 S12",
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{
"id": "mp-23059",
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"structure_string": "Rb2 Sn1 Cl6\n1.0\n0.000000 5.207218 5.207218\n5.207218 0.000000 5.207218\n5.207218 5.207218 0.000000\nRb Sn Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sn\n0.762506 0.762506 0.237494 Cl\n0.762506 0.237494 0.762506 Cl\n0.237494 0.762506 0.237494 Cl\n0.237494 0.237494 0.762506 Cl\n0.237494 0.762506 0.762506 Cl\n0.762506 0.237494 0.237494 Cl\n",
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"formula_full": "Rb2 Sn1 Cl6",
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"spacegroup": 225
},
{
"id": "mp-1372490",
"created_at": "2022-09-04T14:47:55.858343Z",
"structure_string": "Mg4 Ni2 W2 O12\n1.0\n5.220444 0.000000 0.000000\n0.000000 5.011549 0.000000\n0.000000 4.876654 8.300615\nMg Ni W O\n4 2 2 12\ndirect\n0.054934 0.294470 0.734586 Mg\n0.554934 0.705530 0.765414 Mg\n0.945066 0.705530 0.265414 Mg\n0.445066 0.294470 0.234586 Mg\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.293359 0.707297 0.602370 O\n0.793359 0.292703 0.897630 O\n0.706641 0.292703 0.397630 O\n0.206641 0.707297 0.102370 O\n0.198723 0.365093 0.443063 O\n0.698723 0.634907 0.056937 O\n0.801277 0.634907 0.556937 O\n0.301277 0.365093 0.943063 O\n0.404270 0.051297 0.793055 O\n0.904270 0.948703 0.706945 O\n0.095730 0.051297 0.293055 O\n0.595730 0.948703 0.206945 O\n",
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"energy": -149.50648862999998,
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{
"id": "mp-1201772",
"created_at": "2022-09-04T14:47:24.559055Z",
"structure_string": "Mo4 H48 C16 S8 Br8 O16\n1.0\n13.214440 0.000000 0.000000\n0.000000 8.419507 0.000000\n0.000000 8.200172 13.325395\nMo H C S Br O\n4 48 16 8 8 16\ndirect\n0.763291 0.195329 0.554495 Mo\n0.736709 0.195329 0.054495 Mo\n0.236709 0.804671 0.445505 Mo\n0.263291 0.804671 0.945505 Mo\n0.436074 0.158304 0.415890 H\n0.063926 0.158304 0.915890 H\n0.563926 0.841696 0.584110 H\n0.936074 0.841696 0.084110 H\n0.421737 0.371311 0.296787 H\n0.078263 0.371311 0.796787 H\n0.578263 0.628689 0.703213 H\n0.921737 0.628689 0.203213 H\n0.508192 0.194317 0.309270 H\n0.991808 0.194317 0.809270 H\n0.491808 0.805683 0.690730 H\n0.008192 0.805683 0.190730 H\n0.655759 0.399715 0.235713 H\n0.844241 0.399715 0.735713 H\n0.344241 0.600285 0.764287 H\n0.155759 0.600285 0.264287 H\n0.578967 0.600715 0.205966 H\n0.921033 0.600715 0.705966 H\n0.421033 0.399285 0.794034 H\n0.078967 0.399285 0.294034 H\n0.698767 0.565078 0.268581 H\n0.801233 0.565078 0.768581 H\n0.301233 0.434922 0.731419 H\n0.198767 0.434922 0.231419 H\n0.608465 0.810395 0.405655 H\n0.891535 0.810395 0.905655 H\n0.391535 0.189605 0.594345 H\n0.108465 0.189605 0.094345 H\n0.706543 0.966905 0.398354 H\n0.793457 0.966905 0.898354 H\n0.293457 0.033095 0.601646 H\n0.206543 0.033095 0.101646 H\n0.707569 0.883215 0.312985 H\n0.792431 0.883215 0.812985 H\n0.292431 0.116785 0.687015 H\n0.207569 0.116785 0.187015 H\n0.888557 0.789963 0.350536 H\n0.611443 0.789963 0.850536 H\n0.111443 0.210037 0.649464 H\n0.388557 0.210037 0.149464 H\n0.900358 0.859340 0.441236 H\n0.599642 0.859340 0.941236 H\n0.099642 0.140660 0.558764 H\n0.400358 0.140660 0.058764 H\n0.938657 0.629092 0.474669 H\n0.561343 0.629092 0.974669 H\n0.061343 0.370908 0.525331 H\n0.438657 0.370908 0.025331 H\n0.475023 0.261165 0.346921 C\n0.024977 0.261165 0.846921 C\n0.524977 0.738835 0.653079 C\n0.975023 0.738835 0.153079 C\n0.633067 0.496613 0.259190 C\n0.866933 0.496613 0.759190 C\n0.366933 0.503387 0.740810 C\n0.133067 0.503387 0.240810 C\n0.688450 0.849598 0.388943 C\n0.811550 0.849598 0.888943 C\n0.311550 0.150402 0.611057 C\n0.188450 0.150402 0.111057 C\n0.885181 0.742573 0.430454 C\n0.614819 0.742573 0.930454 C\n0.114819 0.257427 0.569546 C\n0.385181 0.257427 0.069546 C\n0.571297 0.371706 0.378941 S\n0.928703 0.371706 0.878941 S\n0.428703 0.628294 0.621059 S\n0.071297 0.628294 0.121059 S\n0.761292 0.653332 0.478659 S\n0.738708 0.653332 0.978659 S\n0.238708 0.346668 0.521341 S\n0.261292 0.346668 0.021341 S\n0.609920 0.223967 0.647897 Br\n0.890080 0.223967 0.147897 Br\n0.390080 0.776033 0.352103 Br\n0.109920 0.776033 0.852103 Br\n0.883076 0.241019 0.413905 Br\n0.616924 0.241019 0.913905 Br\n0.116924 0.758981 0.586095 Br\n0.383076 0.758981 0.086095 Br\n0.757760 0.955126 0.616236 O\n0.742240 0.955126 0.116236 O\n0.242240 0.044874 0.383764 O\n0.257760 0.044874 0.883764 O\n0.852541 0.239573 0.620531 O\n0.647459 0.239573 0.120531 O\n0.147459 0.760427 0.379469 O\n0.352541 0.760427 0.879469 O\n0.739942 0.506103 0.450150 O\n0.760058 0.506103 0.950150 O\n0.260058 0.493897 0.549850 O\n0.239942 0.493897 0.049850 O\n0.644045 0.210954 0.448046 O\n0.855955 0.210954 0.948046 O\n0.355955 0.789046 0.551954 O\n0.144045 0.789046 0.051954 O\n",
"nsites": 100,
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"formula_full": "Mo4 H48 C16 S8 Br8 O16",
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{
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{
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"structure_string": "Li2 Fe4 F10\n1.0\n1.985673 -5.203194 0.000000\n1.985673 5.203194 0.000000\n0.000000 0.000000 10.390882\nLi Fe F\n2 4 10\ndirect\n0.819699 0.180301 0.250000 Li\n0.180301 0.819699 0.750000 Li\n0.863834 0.136166 0.569296 Fe\n0.863834 0.136166 0.930704 Fe\n0.136166 0.863834 0.069296 Fe\n0.136166 0.863834 0.430704 Fe\n0.944530 0.055470 0.114923 F\n0.681359 0.318641 0.065138 F\n0.944530 0.055470 0.385077 F\n0.681359 0.318641 0.434862 F\n0.767451 0.232549 0.750000 F\n0.232549 0.767451 0.250000 F\n0.055470 0.944530 0.614923 F\n0.055470 0.944530 0.885077 F\n0.318641 0.681359 0.565138 F\n0.318641 0.681359 0.934862 F\n",
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{
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"formula_full": "K2 Ti4 P6 O24",
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},
{
"id": "mp-1110891",
"created_at": "2022-09-04T14:44:53.507359Z",
"structure_string": "K2 Na1 Sb1 Br6\n1.0\n0.000000 5.702007 5.702007\n5.702007 0.000000 5.702007\n5.702007 5.702007 0.000000\nK Na Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754081 0.245919 0.245919 Br\n0.245919 0.245919 0.754081 Br\n0.245919 0.754081 0.754081 Br\n0.245919 0.754081 0.245919 Br\n0.754081 0.245919 0.754081 Br\n0.754081 0.754081 0.245919 Br\n",
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"formula_full": "K2 Na1 Sb1 Br6",
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},
{
"id": "mp-760346",
"created_at": "2022-09-04T14:47:06.227499Z",
"structure_string": "Li4 Co8 O2 F16\n1.0\n6.855596 0.000000 0.000000\n1.351626 7.696760 0.000000\n3.284538 2.417037 7.335375\nLi Co O F\n4 8 2 16\ndirect\n0.236748 0.235932 0.629379 Li\n0.387155 0.736751 0.087679 Li\n0.612845 0.263249 0.912321 Li\n0.763252 0.764068 0.370621 Li\n0.676981 0.407352 0.249575 Co\n0.213374 0.900235 0.457953 Co\n0.946389 0.873720 0.915271 Co\n0.860962 0.605205 0.767039 Co\n0.139038 0.394795 0.232961 Co\n0.053611 0.126280 0.084729 Co\n0.786626 0.099765 0.542047 Co\n0.323019 0.592648 0.750425 Co\n0.083966 0.775237 0.716589 O\n0.916034 0.224763 0.283411 O\n0.828086 0.947779 0.142216 F\n0.471738 0.754906 0.479508 F\n0.782183 0.355717 0.002073 F\n0.378064 0.494948 0.258105 F\n0.141034 0.449468 0.693700 F\n0.234301 0.905564 0.216134 F\n0.180860 0.161447 0.457030 F\n0.306488 0.288188 0.012909 F\n0.693512 0.711812 0.987091 F\n0.819140 0.838553 0.542970 F\n0.765699 0.094436 0.783866 F\n0.858966 0.550532 0.306300 F\n0.621936 0.505052 0.741895 F\n0.217817 0.644283 0.997927 F\n0.528262 0.245094 0.520492 F\n0.171914 0.052221 0.857784 F\n",
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"formula_full": "Li4 Co8 O2 F16",
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},
{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
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}
]
}