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{
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{
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{
"id": "mp-752913",
"created_at": "2022-09-04T14:43:40.739000Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n0.039525 5.498335 5.039063\n0.039584 -5.498399 5.039125\n6.260527 -0.000002 -5.033030\nLi Fe Si O\n8 4 4 16\ndirect\n0.660602 0.843893 0.001701 Li\n0.160579 0.343929 0.001684 Li\n0.343874 0.160581 0.501656 Li\n0.843862 0.660590 0.501662 Li\n0.549718 0.203159 0.252992 Li\n0.049716 0.703191 0.252984 Li\n0.703179 0.049701 0.752998 Li\n0.203184 0.549759 0.753014 Li\n0.588866 0.420293 0.011351 Fe\n0.420216 0.588635 0.511283 Fe\n0.088852 0.920378 0.011302 Fe\n0.920375 0.088927 0.511296 Fe\n0.468385 0.793054 0.254029 Si\n0.968517 0.293172 0.254166 Si\n0.793060 0.468413 0.754031 Si\n0.293119 0.968463 0.754053 Si\n0.875857 0.062494 0.035900 O\n0.375775 0.562501 0.035767 O\n0.562502 0.375720 0.535742 O\n0.062440 0.875758 0.535732 O\n0.771867 0.379356 0.254743 O\n0.271892 0.879407 0.254700 O\n0.879368 0.271906 0.754722 O\n0.379405 0.771903 0.754718 O\n0.630718 0.956415 0.252222 O\n0.130721 0.456483 0.252186 O\n0.956449 0.630740 0.752214 O\n0.456469 0.130740 0.752180 O\n0.100607 0.277377 0.470535 O\n0.600513 0.777290 0.470431 O\n0.777306 0.600564 0.970498 O\n0.277325 0.100526 0.970429 O\n",
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{
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{
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{
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"structure_string": "Ba4 Mn2 Nb2 O12\n1.0\n-4.339055 4.018598 -0.000028\n-4.339039 -4.018584 -0.000016\n0.000040 -0.000014 8.036139\nBa Mn Nb O\n4 2 2 12\ndirect\n0.000096 0.000081 0.999959 Ba\n0.499958 0.500106 0.499959 Ba\n0.000095 0.000080 0.499959 Ba\n0.499954 0.500100 0.999960 Ba\n0.000173 0.500211 0.249922 Mn\n0.500026 0.999987 0.750135 Mn\n0.499840 0.000002 0.250186 Nb\n0.000157 0.499973 0.749847 Nb\n0.269459 0.769228 0.249940 O\n0.769219 0.269278 0.750086 O\n0.730795 0.230577 0.249943 O\n0.230556 0.730592 0.750098 O\n0.499990 0.000023 0.504179 O\n0.999889 0.499940 0.004059 O\n0.499985 0.000034 0.995966 O\n0.999894 0.499956 0.495838 O\n0.754164 0.745725 0.249954 O\n0.254253 0.245723 0.750022 O\n0.245702 0.254177 0.249959 O\n0.745795 0.754206 0.750030 O\n",
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"elements": [
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],
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"formula_full": "Ba4 Mn2 Nb2 O12",
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{
"id": "mp-759826",
"created_at": "2022-09-04T14:43:40.926679Z",
"structure_string": "Li12 Mn4 P8 O32\n1.0\n0.000124 5.899965 -0.000098\n0.136839 0.000161 -9.589710\n-10.087570 -0.000137 -4.480836\nLi Mn P O\n12 4 8 32\ndirect\n0.750000 0.982771 0.935246 Li\n0.749999 0.482779 0.935241 Li\n0.250002 0.017245 0.064749 Li\n0.250004 0.517240 0.064744 Li\n0.749999 0.859547 0.773734 Li\n0.749996 0.359547 0.773729 Li\n0.250002 0.140468 0.226280 Li\n0.250006 0.640444 0.226283 Li\n0.999996 0.000015 0.500005 Li\n0.999995 0.499982 0.500005 Li\n0.500009 0.000013 0.500008 Li\n0.500009 0.499980 0.500008 Li\n0.250003 0.657948 0.721846 Mn\n0.749976 0.842099 0.278100 Mn\n0.250019 0.157872 0.721951 Mn\n0.749990 0.341996 0.278172 Mn\n0.249975 0.855460 0.899582 P\n0.249979 0.355521 0.899576 P\n0.750014 0.144512 0.100415 P\n0.750008 0.644500 0.100428 P\n0.750007 0.741708 0.586280 P\n0.750016 0.241695 0.586318 P\n0.249998 0.258291 0.413733 P\n0.249989 0.758316 0.413668 P\n0.749990 0.681048 0.953018 O\n0.749985 0.181042 0.953013 O\n0.250014 0.318962 0.046980 O\n0.250017 0.818939 0.046977 O\n0.250006 0.700803 0.880116 O\n0.250004 0.200787 0.880235 O\n0.749993 0.299220 0.119799 O\n0.749998 0.799235 0.119782 O\n0.750005 0.085423 0.583138 O\n0.750006 0.585420 0.583135 O\n0.250000 0.914577 0.416879 O\n0.250000 0.414580 0.416871 O\n0.250000 0.124739 0.556858 O\n0.249997 0.624739 0.556779 O\n0.750002 0.875257 0.443149 O\n0.750006 0.375231 0.443178 O\n0.040436 0.956122 0.829627 O\n0.040432 0.456157 0.829588 O\n0.459490 0.956146 0.829606 O\n0.459503 0.456177 0.829569 O\n0.540487 0.043853 0.170417 O\n0.540473 0.543852 0.170418 O\n0.959559 0.043865 0.170405 O\n0.959556 0.543855 0.170410 O\n0.542509 0.778577 0.656660 O\n0.542501 0.278567 0.656682 O\n0.957521 0.778566 0.656668 O\n0.957549 0.278549 0.656693 O\n0.042511 0.221433 0.343324 O\n0.042454 0.721457 0.343296 O\n0.457480 0.221422 0.343333 O\n0.457518 0.721442 0.343306 O\n",
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"elements": [
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],
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"density_atomic": 0.09749953152900406,
"volume": 574.3617340698829,
"volume_molar": 6.176584303083076,
"formula_full": "Li12 Mn4 P8 O32",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -406.34932089,
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"spacegroup": 11
},
{
"id": "mp-752796",
"created_at": "2022-09-04T14:43:19.266571Z",
"structure_string": "Li8 Ti4 Mn6 O20\n1.0\n-1.130061 5.137930 -0.140574\n-2.369541 2.168436 7.303892\n10.391782 0.089461 0.173608\nLi Ti Mn O\n8 4 6 20\ndirect\n0.480528 0.397774 0.120517 Li\n0.480549 0.397631 0.620470 Li\n0.519511 0.602187 0.379488 Li\n0.519435 0.602345 0.879527 Li\n0.575170 0.750945 0.190964 Li\n0.575177 0.750857 0.691014 Li\n0.424916 0.249051 0.309062 Li\n0.424840 0.249142 0.808986 Li\n0.051533 0.675780 0.043084 Ti\n0.051658 0.675656 0.543069 Ti\n0.948500 0.324233 0.456927 Ti\n0.948354 0.324358 0.956961 Ti\n0.500077 0.999899 0.499915 Mn\n0.985644 0.117817 0.161974 Mn\n0.014255 0.882177 0.838028 Mn\n0.499924 0.000134 0.000012 Mn\n0.985663 0.117861 0.661967 Mn\n0.014337 0.882165 0.338010 Mn\n0.246481 0.825776 0.999165 O\n0.246622 0.825660 0.499171 O\n0.753476 0.174244 0.500827 O\n0.753404 0.174288 0.000813 O\n0.780550 0.552639 0.054229 O\n0.780690 0.552560 0.554239 O\n0.219450 0.447368 0.445804 O\n0.219315 0.447434 0.945784 O\n0.800600 0.926488 0.167888 O\n0.800643 0.926430 0.667848 O\n0.199393 0.073485 0.332096 O\n0.199303 0.073602 0.832143 O\n0.228706 0.224320 0.114887 O\n0.228974 0.224136 0.614793 O\n0.771292 0.775656 0.385112 O\n0.771011 0.775864 0.885191 O\n0.270901 0.663290 0.206111 O\n0.270884 0.663257 0.706140 O\n0.729137 0.336716 0.293888 O\n0.729094 0.336778 0.793887 O\n",
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"formula_full": "Li8 Ti4 Mn6 O20",
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{
"id": "mp-1028674",
"created_at": "2022-09-04T14:43:35.762024Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.699566 -2.943735 0.000000\n1.699566 2.943735 0.000000\n0.000000 0.000000 38.783857\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330334 Te\n0.000000 0.000000 0.706091 Te\n0.000000 0.000000 0.233223 Te\n0.000000 0.000000 0.608975 Te\n0.000000 0.000000 0.469669 Mo\n0.000000 0.000000 0.093934 W\n0.333333 0.666667 0.281812 W\n0.333333 0.666667 0.657545 W\n0.333333 0.666667 0.427168 Se\n0.333333 0.666667 0.512142 Se\n0.333333 0.666667 0.055073 S\n0.333333 0.666667 0.132781 S\n",
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],
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"volume": 388.07685173519883,
"volume_molar": 19.475445223725142,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
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{
"id": "mp-754624",
"created_at": "2022-09-04T14:43:40.772990Z",
"structure_string": "Al4 O6\n1.0\n4.731079 -2.424400 0.000000\n4.731079 2.424400 0.000000\n3.488715 0.000000 4.011195\nAl O\n4 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.693266 0.693266 0.693266 Al\n0.306734 0.306734 0.306734 Al\n0.720600 0.107473 0.396357 O\n0.603643 0.279400 0.892527 O\n0.892527 0.603643 0.279400 O\n0.107473 0.396357 0.720600 O\n0.396357 0.720600 0.107473 O\n0.279400 0.892527 0.603643 O\n",
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"formula_full": "Al4 O6",
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]
}