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{
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{
"id": "mp-1234716",
"created_at": "2022-09-04T14:47:26.706878Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.818542 -0.205399 -0.167024\n-0.221654 5.929925 0.798055\n-0.238488 1.040159 9.736409\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.486675 0.702413 0.413958 Ca\n0.515389 0.482916 0.779981 La\n0.000880 0.926246 0.166981 La\n0.006800 0.576055 0.563378 Co\n0.510814 0.936226 0.984679 Co\n0.028441 0.476854 0.978534 Sb\n0.463723 0.124970 0.565123 Sb\n0.559481 0.314771 0.192933 Pb\n0.951551 0.997022 0.758741 Pb\n0.588012 0.933712 0.195387 O\n0.095187 0.594787 0.773793 O\n0.446111 0.054522 0.774675 O\n0.958356 0.337517 0.178862 O\n0.099077 0.788033 0.386904 O\n0.752585 0.682834 0.955913 O\n0.731337 0.353722 0.570208 O\n0.302218 0.272721 0.003055 O\n0.291627 0.417691 0.573943 O\n0.808232 0.218975 0.932641 O\n0.670377 0.820206 0.604876 O\n0.221223 0.737807 0.028768 O\n",
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},
{
"id": "mp-30418",
"created_at": "2022-09-04T14:47:26.711775Z",
"structure_string": "Sn1 Au5\n1.0\n5.109056 -2.601879 0.000000\n5.109056 2.601879 0.000000\n3.784003 0.000000 4.307383\nSn Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Sn\n0.670045 0.670045 0.670045 Au\n0.172468 0.500000 0.827532 Au\n0.500000 0.827532 0.172468 Au\n0.827532 0.172468 0.500000 Au\n0.329955 0.329955 0.329955 Au\n",
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"updated_at": "2021-11-28T01:38:07.743000Z",
"spacegroup": 155
},
{
"id": "mp-1203682",
"created_at": "2022-09-04T14:47:26.718391Z",
"structure_string": "Cr8 Fe4 N4 O32\n1.0\n15.626247 0.000000 0.000000\n0.000000 5.611575 0.000000\n0.000000 5.463900 8.487081\nCr Fe N O\n8 4 4 32\ndirect\n0.117031 0.707149 0.038658 Cr\n0.382969 0.707149 0.538658 Cr\n0.882969 0.292851 0.961342 Cr\n0.617031 0.292851 0.461342 Cr\n0.080928 0.593808 0.639944 Cr\n0.419072 0.593808 0.139944 Cr\n0.919072 0.406192 0.360056 Cr\n0.580928 0.406192 0.860056 Cr\n0.945917 0.980720 0.760281 Fe\n0.554083 0.980720 0.260281 Fe\n0.054083 0.019280 0.239719 Fe\n0.445917 0.019280 0.739719 Fe\n0.293875 0.236422 0.001291 N\n0.206125 0.236422 0.501291 N\n0.706125 0.763578 0.998709 N\n0.793875 0.763578 0.498709 N\n0.161528 0.508892 0.756510 O\n0.338472 0.508892 0.256510 O\n0.838472 0.491108 0.243490 O\n0.661528 0.491108 0.743490 O\n0.811951 0.137649 0.097630 O\n0.688049 0.137649 0.597630 O\n0.188049 0.862351 0.902370 O\n0.311951 0.862351 0.402370 O\n0.980684 0.215119 0.041193 O\n0.519316 0.215119 0.541193 O\n0.019316 0.784881 0.958807 O\n0.480684 0.784881 0.458807 O\n0.113808 0.802256 0.450345 O\n0.386192 0.802256 0.950345 O\n0.886192 0.197744 0.549655 O\n0.613808 0.197744 0.049655 O\n0.125568 0.823936 0.162208 O\n0.374432 0.823936 0.662208 O\n0.874432 0.176064 0.837792 O\n0.625568 0.176064 0.337792 O\n0.133579 0.350643 0.141825 O\n0.366421 0.350643 0.641825 O\n0.866421 0.649357 0.858175 O\n0.633579 0.649357 0.358175 O\n0.010018 0.771349 0.679674 O\n0.489982 0.771349 0.179674 O\n0.989982 0.228651 0.320326 O\n0.510018 0.228651 0.820326 O\n0.034102 0.294929 0.671838 O\n0.465898 0.294929 0.171838 O\n0.965898 0.705071 0.328162 O\n0.534102 0.705071 0.828162 O\n",
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"formula_full": "Cr8 Fe4 N4 O32",
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"energy": -345.61598512,
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"spacegroup": 14
},
{
"id": "mp-759733",
"created_at": "2022-09-04T14:47:26.718995Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.775762 0.000000 0.000000\n-4.874539 -8.485747 0.000000\n-0.251542 0.108026 -14.425433\nLi V P O\n6 6 16 58\ndirect\n0.708013 0.783691 0.949112 Li\n0.692306 0.921519 0.433447 Li\n0.080691 0.307387 0.943586 Li\n0.779330 0.691615 0.546251 Li\n0.300594 0.083543 0.555209 Li\n0.316958 0.222481 0.062417 Li\n0.427856 0.434126 0.255944 V\n0.569719 0.007532 0.244048 V\n0.995021 0.433634 0.745446 V\n0.001257 0.566645 0.250435 V\n0.430183 0.993654 0.754399 V\n0.567235 0.566092 0.750184 V\n0.675970 0.766108 0.160463 P\n0.677040 0.910272 0.655168 P\n0.226011 0.315932 0.662796 P\n0.339597 0.675258 0.369258 P\n0.335708 0.662297 0.867614 P\n0.085030 0.316032 0.158912 P\n0.918088 0.229469 0.339282 P\n0.223574 0.910098 0.163808 P\n0.774349 0.086981 0.833891 P\n0.082888 0.771348 0.662888 P\n0.918491 0.686010 0.844335 P\n0.662855 0.337871 0.131387 P\n0.657776 0.329987 0.632715 P\n0.772877 0.680748 0.336647 P\n0.320754 0.086444 0.341987 P\n0.320321 0.231800 0.841129 P\n0.762834 0.760221 0.423057 O\n0.661292 0.743916 0.666575 O\n0.796162 0.014794 0.738004 O\n0.767217 0.991025 0.914919 O\n0.517698 0.615672 0.180759 O\n0.653137 0.911537 0.171072 O\n0.486116 0.666037 0.824082 O\n0.380797 0.476934 0.679823 O\n0.251516 0.242556 0.930622 O\n0.254411 0.337587 0.167279 O\n0.488690 0.822748 0.330589 O\n0.340669 0.523739 0.325083 O\n0.518800 0.902505 0.679866 O\n0.343736 0.667630 0.471888 O\n0.351147 0.669236 0.970046 O\n0.380581 0.905231 0.177869 O\n0.184726 0.513903 0.828695 O\n0.336041 0.812808 0.823418 O\n0.084662 0.345343 0.667917 O\n0.992411 0.205306 0.244053 O\n0.013283 0.246761 0.067097 O\n0.003284 0.230085 0.424120 O\n0.094332 0.476585 0.178379 O\n0.188324 0.667065 0.324473 O\n0.253576 0.914389 0.664110 O\n0.917626 0.256741 0.836022 O\n0.092234 0.617231 0.677944 O\n0.737578 0.977019 0.563045 O\n0.255535 0.017319 0.432752 O\n0.911644 0.384066 0.320969 O\n0.084581 0.739569 0.167185 O\n0.202687 0.986152 0.258702 O\n0.745206 0.086388 0.333200 O\n0.810062 0.333160 0.677020 O\n0.911145 0.525995 0.820334 O\n0.996862 0.760941 0.932466 O\n0.990502 0.763555 0.578789 O\n0.006464 0.793974 0.755049 O\n0.916714 0.657072 0.334062 O\n0.661378 0.185584 0.175686 O\n0.618946 0.095374 0.820144 O\n0.813573 0.480089 0.176669 O\n0.661795 0.343423 0.530322 O\n0.660360 0.328150 0.028689 O\n0.480350 0.096346 0.320677 O\n0.663779 0.482202 0.676657 O\n0.510907 0.180021 0.670755 O\n0.746372 0.659679 0.834295 O\n0.790891 0.787045 0.247951 O\n0.747508 0.762105 0.072115 O\n0.619692 0.519103 0.321681 O\n0.512499 0.335763 0.168983 O\n0.342868 0.086531 0.830648 O\n0.480690 0.382075 0.821476 O\n0.228828 0.004695 0.082423 O\n0.344664 0.255336 0.328434 O\n0.233304 0.229683 0.581170 O\n0.203667 0.215282 0.757115 O\n",
"nsites": 86,
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],
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"density_atomic": 0.07186689709112837,
"volume": 1196.6566455617337,
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"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
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{
"id": "mp-1224202",
"created_at": "2022-09-04T14:47:26.739550Z",
"structure_string": "In2 Cu1 Te3 Cl1\n1.0\n-6.191485 0.000000 0.000000\n-0.088990 -6.225876 0.000000\n2.913703 3.062558 6.133382\nIn Cu Te Cl\n2 1 3 1\ndirect\n0.019336 0.992707 0.995679 In\n0.755588 0.255796 0.516701 In\n0.466038 0.522934 0.980491 Cu\n0.591907 0.654635 0.748164 Te\n0.177829 0.122035 0.741111 Te\n0.381417 0.854412 0.280221 Te\n0.857885 0.347482 0.237633 Cl\n",
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"formula_full": "In2 Cu1 Te3 Cl1",
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{
"id": "mp-1110685",
"created_at": "2022-09-04T14:47:26.752957Z",
"structure_string": "Rb2 Y1 Cu1 Cl6\n1.0\n0.000000 5.214976 5.214976\n5.214976 0.000000 5.214976\n5.214976 5.214976 0.000000\nRb Y Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.753629 0.246371 0.246371 Cl\n0.246371 0.246371 0.753629 Cl\n0.246371 0.753629 0.753629 Cl\n0.246371 0.753629 0.246371 Cl\n0.753629 0.246371 0.753629 Cl\n0.753629 0.753629 0.246371 Cl\n",
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{
"id": "mp-978852",
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"structure_string": "Sr1 Ga1 Sn1 H1\n1.0\n2.243709 -3.886217 0.000000\n2.243709 3.886217 0.000000\n0.000000 0.000000 5.165524\nSr Ga Sn H\n1 1 1 1\ndirect\n0.666667 0.333333 0.998458 Sr\n0.333333 0.666667 0.600885 Ga\n0.000000 0.000000 0.450563 Sn\n0.333333 0.666667 0.939396 H\n",
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"spacegroup": 156
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{
"id": "mp-1225949",
"created_at": "2022-09-04T14:47:26.786017Z",
"structure_string": "Er2 Ti12 Cu9 O36\n1.0\n-3.724366 -3.724366 3.724366\n0.000000 -7.431511 -7.431511\n7.431511 0.000000 7.431511\nEr Ti Cu O\n2 12 9 36\ndirect\n0.004683 0.000000 0.000000 Er\n0.661984 0.666667 0.333333 Er\n0.170469 0.652864 0.825078 Ti\n0.833333 0.333333 0.166667 Ti\n0.496198 0.013803 0.508255 Ti\n0.173930 0.666667 0.333333 Ti\n0.833333 0.333333 0.666667 Ti\n0.492737 0.000000 0.000000 Ti\n0.833333 0.833333 0.666667 Ti\n0.496198 0.494452 0.986197 Ti\n0.170469 0.172215 0.347136 Ti\n0.496198 0.491745 0.505548 Ti\n0.170469 0.174922 0.827785 Ti\n0.833333 0.833333 0.166667 Ti\n0.333333 0.333333 0.166667 Cu\n0.994684 0.996299 0.498342 Cu\n0.671983 0.670368 0.834991 Cu\n0.994684 0.501658 0.497957 Cu\n0.671983 0.165009 0.835376 Cu\n0.333333 0.833333 0.166667 Cu\n0.333333 0.833333 0.666667 Cu\n0.994684 0.502043 0.003701 Cu\n0.671983 0.164624 0.329632 Cu\n0.244299 0.063452 0.622194 O\n0.920289 0.745206 0.959653 O\n0.583791 0.410217 0.292172 O\n0.351602 0.526326 0.176671 O\n0.002924 0.184877 0.501652 O\n0.687760 0.860749 0.843485 O\n0.978906 0.805917 0.489849 O\n0.663743 0.481790 0.831681 O\n0.315065 0.140341 0.156662 O\n0.082876 0.256450 0.041161 O\n0.746377 0.921460 0.373681 O\n0.422368 0.603215 0.711139 O\n0.422368 0.288861 0.892075 O\n0.082876 0.958839 0.215289 O\n0.746377 0.626319 0.547780 O\n0.663743 0.168319 0.650109 O\n0.315065 0.843338 0.983678 O\n0.978906 0.510151 0.316069 O\n0.687760 0.156515 0.017265 O\n0.351602 0.823329 0.349655 O\n0.002924 0.498348 0.683224 O\n0.920289 0.040347 0.785554 O\n0.583791 0.707828 0.118044 O\n0.244299 0.377806 0.441258 O\n0.002924 0.316776 0.815123 O\n0.687760 0.982735 0.139251 O\n0.351602 0.650345 0.473674 O\n0.583791 0.881956 0.589783 O\n0.244299 0.558742 0.936548 O\n0.920289 0.214446 0.254794 O\n0.746377 0.452220 0.078540 O\n0.422368 0.107925 0.396785 O\n0.082876 0.784711 0.743550 O\n0.315065 0.016322 0.859659 O\n0.978906 0.683931 0.194083 O\n0.663743 0.349891 0.518210 O\n",
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"formula_full": "Er2 Ti12 Cu9 O36",
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"spacegroup": 147
},
{
"id": "mp-1263047",
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"structure_string": "Rb1 Al6 H20 N5 F24\n1.0\n4.938084 0.039073 -1.735589\n-0.641480 4.862114 -1.744751\n2.786024 3.003269 22.584846\nRb Al H N F\n1 6 20 5 24\ndirect\n0.250626 0.822416 0.164997 Rb\n0.023897 0.919755 0.655738 Al\n0.954207 0.978094 0.336441 Al\n0.529796 0.428694 0.665937 Al\n0.004769 0.068715 0.014560 Al\n0.444788 0.454107 0.321045 Al\n0.500479 0.557469 0.008162 Al\n0.376379 0.642214 0.801927 H\n0.729531 0.383147 0.891587 H\n0.357124 0.526833 0.505806 H\n0.812274 0.453677 0.828953 H\n0.645394 0.051698 0.775655 H\n0.683286 0.926329 0.786345 H\n0.893907 0.671597 0.897670 H\n0.938603 0.996281 0.764640 H\n0.050031 0.390517 0.886745 H\n0.501162 0.480437 0.393057 H\n0.446281 0.878257 0.448719 H\n0.732777 0.252882 0.544679 H\n0.911299 0.503997 0.536780 H\n0.849040 0.216344 0.480304 H\n0.057110 0.227273 0.547711 H\n0.708062 0.705514 0.144601 H\n0.816535 0.116763 0.203182 H\n0.668185 0.400726 0.209787 H\n0.831975 0.292985 0.150834 H\n0.000540 0.396703 0.223116 H\n0.229403 0.728584 0.823533 N\n0.349292 0.675226 0.481708 N\n0.869559 0.468930 0.875556 N\n0.887391 0.299316 0.526879 N\n0.826672 0.305880 0.196276 N\n0.413364 0.494606 0.928600 F\n0.082916 0.055373 0.749882 F\n0.281277 0.691625 0.673292 F\n0.273522 0.175706 0.665088 F\n0.440610 0.369007 0.585137 F\n0.013077 0.108069 0.411950 F\n0.942714 0.966410 0.934370 F\n0.171192 0.709150 0.318587 F\n0.623851 0.477556 0.747140 F\n0.164662 0.170780 0.305390 F\n0.786909 0.688963 0.668220 F\n0.364012 0.407824 0.237678 F\n0.776614 0.168723 0.657336 F\n0.059441 0.179615 0.096647 F\n0.965560 0.824833 0.576723 F\n0.264785 0.817219 0.024939 F\n0.527071 0.007706 0.431821 F\n0.259486 0.314128 0.013807 F\n0.702608 0.712289 0.319521 F\n0.689750 0.176503 0.305844 F\n0.785664 0.799086 0.194053 F\n0.603425 0.593496 0.096004 F\n0.754726 0.817081 0.018531 F\n0.751590 0.313690 0.006643 F\n",
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],
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"formula_full": "Rb1 Al6 H20 N5 F24",
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"updated_at": "2021-11-28T01:38:07.661000Z",
"spacegroup": 1
},
{
"id": "mp-28911",
"created_at": "2022-09-04T14:47:26.706586Z",
"structure_string": "Ba2 Re2 H18\n1.0\n2.627060 -4.550202 0.000000\n2.627060 4.550202 0.000000\n0.000000 0.000000 9.685325\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.250000 Re\n0.666667 0.333333 0.750000 Re\n0.466824 0.533176 0.374616 H\n0.466824 0.933648 0.374616 H\n0.066352 0.533176 0.374616 H\n0.933648 0.466824 0.874616 H\n0.149236 0.298472 0.250000 H\n0.850764 0.149236 0.750000 H\n0.298472 0.149236 0.750000 H\n0.701528 0.850764 0.250000 H\n0.149236 0.850764 0.250000 H\n0.850764 0.701528 0.750000 H\n0.466824 0.933648 0.125384 H\n0.533176 0.466824 0.625384 H\n0.933648 0.466824 0.625384 H\n0.066352 0.533176 0.125384 H\n0.466824 0.533176 0.125384 H\n0.533176 0.066352 0.874616 H\n0.533176 0.466824 0.874616 H\n0.533176 0.066352 0.625384 H\n",
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"formula_full": "Ba2 Re2 H18",
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},
{
"id": "mp-1174811",
"created_at": "2022-09-04T14:47:26.708701Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n7.147647 2.600040 0.000000\n-7.147647 2.600040 0.000000\n0.000000 1.953198 4.810405\nLi Mn Co O\n6 3 1 10\ndirect\n0.901815 0.098185 0.500000 Li\n0.301031 0.698969 0.500000 Li\n0.701444 0.298556 0.500000 Li\n0.099431 0.900569 0.500000 Li\n0.496355 0.503645 0.500000 Li\n0.399168 0.600832 0.000000 Li\n0.999973 0.000027 0.000000 Mn\n0.800151 0.199849 0.000000 Mn\n0.598986 0.401014 0.000000 Mn\n0.201721 0.798279 0.000000 Co\n0.680760 0.880524 0.235084 O\n0.039808 0.453131 0.211338 O\n0.476650 0.071027 0.234051 O\n0.875335 0.677011 0.231481 O\n0.245325 0.236261 0.215543 O\n0.119476 0.319240 0.764916 O\n0.546869 0.960192 0.788662 O\n0.928973 0.523350 0.765949 O\n0.322989 0.124665 0.768519 O\n0.763739 0.754675 0.784457 O\n",
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"formula_full": "Li6 Mn3 Co1 O10",
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{
"id": "mp-570462",
"created_at": "2022-09-04T14:47:26.711367Z",
"structure_string": "Pr12 Fe2 I17\n1.0\n10.034884 0.000000 0.000000\n-5.007538 10.978859 0.000000\n-3.067302 -2.194578 11.500806\nPr Fe I\n12 2 17\ndirect\n0.057987 0.510175 0.323078 Pr\n0.991333 0.811123 0.583354 Pr\n0.650081 0.240854 0.282345 Pr\n0.008667 0.188877 0.416646 Pr\n0.222144 0.669871 0.987945 Pr\n0.259939 0.985394 0.892495 Pr\n0.349919 0.759146 0.717655 Pr\n0.942013 0.489825 0.676922 Pr\n0.740061 0.014606 0.107505 Pr\n0.146201 0.287256 0.153048 Pr\n0.777856 0.330129 0.012055 Pr\n0.853799 0.712744 0.846952 Pr\n0.104136 0.738056 0.785506 Fe\n0.895864 0.261944 0.214494 Fe\n0.783956 0.529197 0.416915 I\n0.639465 0.418315 0.757462 I\n0.841767 0.893712 0.323211 I\n0.325113 0.211831 0.370446 I\n0.158233 0.106288 0.676789 I\n0.589163 0.053443 0.842039 I\n0.752140 0.181224 0.537282 I\n0.547806 0.705846 0.952672 I\n0.360535 0.581685 0.242538 I\n0.216044 0.470803 0.583085 I\n0.055966 0.366616 0.896147 I\n0.452194 0.294154 0.047328 I\n0.000000 0.000000 0.000000 I\n0.247860 0.818776 0.462718 I\n0.410837 0.946557 0.157961 I\n0.674887 0.788169 0.629554 I\n0.944034 0.633384 0.103853 I\n",
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"density": 5.189694730639153,
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"formula_full": "Pr12 Fe2 I17",
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}
]
}