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{
"id": "mp-1212247",
"created_at": "2022-09-04T14:41:03.992488Z",
"structure_string": "K6 Si10 H4 O22\n1.0\n3.999493 6.474766 0.000000\n-3.999493 6.474766 0.000000\n0.000000 4.326788 13.374741\nK Si H O\n6 10 4 22\ndirect\n0.521735 0.587931 0.033026 K\n0.587931 0.521735 0.533026 K\n0.267741 0.457793 0.354534 K\n0.457793 0.267741 0.854534 K\n0.181609 0.122487 0.226625 K\n0.122487 0.181609 0.726625 K\n0.812768 0.887589 0.366637 Si\n0.887589 0.812768 0.866637 Si\n0.669420 0.762992 0.735419 Si\n0.762992 0.669420 0.235419 Si\n0.645939 0.117267 0.179413 Si\n0.117267 0.645939 0.679413 Si\n0.535478 0.078001 0.540327 Si\n0.078001 0.535478 0.040327 Si\n0.979095 0.996884 0.996826 Si\n0.996884 0.979095 0.496826 Si\n0.180781 0.144764 0.490158 H\n0.144764 0.180781 0.990158 H\n0.424308 0.658948 0.783293 H\n0.658948 0.424308 0.283293 H\n0.636310 0.895730 0.462608 O\n0.895730 0.636310 0.962608 O\n0.010409 0.871548 0.403008 O\n0.871548 0.010409 0.903009 O\n0.605255 0.562552 0.294555 O\n0.562552 0.605255 0.794555 O\n0.629183 0.900031 0.187661 O\n0.900031 0.629183 0.687661 O\n0.871698 0.685010 0.320103 O\n0.685010 0.871698 0.820103 O\n0.759338 0.081058 0.275519 O\n0.081058 0.759338 0.775519 O\n0.438907 0.303969 0.185937 O\n0.303969 0.438907 0.685937 O\n0.103617 0.138010 0.443954 O\n0.138010 0.103617 0.943954 O\n0.761546 0.093011 0.543051 O\n0.093011 0.761546 0.043051 O\n0.526048 0.925183 0.657105 O\n0.925183 0.526048 0.157105 O\n0.803968 0.139688 0.074743 O\n0.139688 0.803968 0.574743 O\n",
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"formula_full": "K6 Si10 H4 O22",
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"spacegroup": 9
},
{
"id": "mp-1223281",
"created_at": "2022-09-04T14:41:03.993065Z",
"structure_string": "La1 Ce3 B24\n1.0\n4.122166 0.000000 0.000000\n0.000000 4.122166 0.000000\n0.000000 0.000000 16.496633\nLa Ce B\n1 3 24\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.250576 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.749424 Ce\n0.500000 0.500000 0.200441 B\n0.500000 0.500000 0.450261 B\n0.500000 0.500000 0.700256 B\n0.500000 0.500000 0.949949 B\n0.500000 0.199440 0.125358 B\n0.500000 0.198858 0.374983 B\n0.500000 0.198858 0.625017 B\n0.500000 0.199440 0.874642 B\n0.199440 0.500000 0.125358 B\n0.198858 0.500000 0.374983 B\n0.198858 0.500000 0.625017 B\n0.199440 0.500000 0.874642 B\n0.500000 0.500000 0.050051 B\n0.500000 0.500000 0.299744 B\n0.500000 0.500000 0.549739 B\n0.500000 0.500000 0.799559 B\n0.500000 0.800560 0.125358 B\n0.500000 0.801142 0.374983 B\n0.500000 0.801142 0.625017 B\n0.500000 0.800560 0.874642 B\n0.800560 0.500000 0.125358 B\n0.801142 0.500000 0.374983 B\n0.801142 0.500000 0.625017 B\n0.800560 0.500000 0.874642 B\n",
"nsites": 28,
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"elements": [
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"Ce",
"B"
],
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"density": 4.849945836779597,
"density_atomic": 0.09988764286311974,
"volume": 280.3149538564003,
"volume_molar": 6.028914675914811,
"formula_full": "La1 Ce3 B24",
"formula_reduced": "La(CeB8)3",
"formula_anonymous": "AB3C24",
"energy": -197.77459382,
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"updated_at": "2021-11-28T01:35:23.366000Z",
"spacegroup": 123
},
{
"id": "mp-850908",
"created_at": "2022-09-04T14:41:04.037177Z",
"structure_string": "Li2 Mg11 W12 O48\n1.0\n10.768401 0.000000 0.000000\n0.000000 5.274681 0.000000\n0.000000 0.107280 17.771275\nLi Mg W O\n2 11 12 48\ndirect\n0.500000 0.757328 0.707104 Li\n0.000000 0.895380 0.750264 Li\n0.500000 0.104431 0.250733 Mg\n0.324149 0.242220 0.970461 Mg\n0.675851 0.242220 0.970461 Mg\n0.827618 0.260905 0.469523 Mg\n0.172382 0.260905 0.469523 Mg\n0.000000 0.394192 0.750874 Mg\n0.500000 0.604495 0.249105 Mg\n0.323175 0.743176 0.529244 Mg\n0.676825 0.743176 0.529244 Mg\n0.827325 0.760830 0.029927 Mg\n0.172675 0.760830 0.029927 Mg\n0.000000 0.221461 0.943429 W\n0.277365 0.218872 0.657544 W\n0.722635 0.218872 0.657544 W\n0.775083 0.279267 0.157895 W\n0.224917 0.279267 0.157895 W\n0.500000 0.283945 0.443538 W\n0.000000 0.720069 0.557482 W\n0.726528 0.721682 0.842350 W\n0.273472 0.721682 0.842350 W\n0.775751 0.781001 0.341679 W\n0.224249 0.781001 0.341679 W\n0.500000 0.782683 0.056744 W\n0.860185 0.047135 0.379845 O\n0.139815 0.047135 0.379845 O\n0.500000 0.066556 0.995393 O\n0.864628 0.079124 0.214884 O\n0.135372 0.079124 0.214884 O\n0.263312 0.079801 0.073093 O\n0.736688 0.079801 0.073093 O\n0.366900 0.085609 0.465161 O\n0.633100 0.085609 0.465161 O\n0.869186 0.152209 0.705494 O\n0.130814 0.152209 0.705494 O\n0.000000 0.149515 0.844695 O\n0.500000 0.355685 0.343127 O\n0.373986 0.355086 0.206227 O\n0.626014 0.355086 0.206227 O\n0.134467 0.417860 0.964984 O\n0.865533 0.417860 0.964984 O\n0.760583 0.413191 0.571777 O\n0.239417 0.413191 0.571777 O\n0.369624 0.429274 0.710376 O\n0.630376 0.429274 0.710376 O\n0.000000 0.437399 0.495982 O\n0.358140 0.452529 0.878926 O\n0.641860 0.452529 0.878926 O\n0.860026 0.546938 0.120562 O\n0.139974 0.546938 0.120562 O\n0.500000 0.565881 0.504960 O\n0.865550 0.579877 0.286023 O\n0.134450 0.579877 0.286023 O\n0.263368 0.580592 0.426947 O\n0.736632 0.580592 0.426947 O\n0.366665 0.585457 0.035406 O\n0.633335 0.585457 0.035406 O\n0.871199 0.636703 0.795453 O\n0.128801 0.636703 0.795453 O\n0.000000 0.636165 0.655324 O\n0.500000 0.855418 0.156891 O\n0.374081 0.854667 0.293617 O\n0.625919 0.854667 0.293617 O\n0.864383 0.916147 0.536534 O\n0.135617 0.916147 0.536534 O\n0.762512 0.923346 0.926747 O\n0.237488 0.923346 0.926747 O\n0.366846 0.909736 0.781263 O\n0.633154 0.909736 0.781263 O\n0.000000 0.933801 0.004125 O\n0.363083 0.941065 0.623173 O\n0.636917 0.941065 0.623173 O\n",
"nsites": 73,
"nelements": 4,
"elements": [
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],
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"density": 5.355161030406264,
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"volume": 1009.4062902029872,
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"formula_full": "Li2 Mg11 W12 O48",
"formula_reduced": "Li2Mg11(WO4)12",
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"energy": -592.62832641,
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"updated_at": "2021-11-28T01:35:02.680000Z",
"spacegroup": 6
},
{
"id": "mp-556066",
"created_at": "2022-09-04T14:41:04.038001Z",
"structure_string": "Sr4 Li2 Si2 O8 F2\n1.0\n5.466433 0.000000 0.000000\n0.000000 6.638211 0.000000\n0.000000 2.653664 6.474675\nSr Li Si O F\n4 2 2 8 2\ndirect\n0.250000 0.841297 0.373513 Sr\n0.750000 0.635160 0.101621 Sr\n0.750000 0.158703 0.626487 Sr\n0.250000 0.364840 0.898379 Sr\n0.250000 0.851808 0.880763 Li\n0.750000 0.148192 0.119237 Li\n0.750000 0.654737 0.664717 Si\n0.250000 0.345263 0.335283 Si\n0.507055 0.776430 0.711282 O\n0.250000 0.337194 0.570882 O\n0.750000 0.404221 0.841617 O\n0.750000 0.662806 0.429118 O\n0.250000 0.595779 0.158383 O\n0.007055 0.223570 0.288718 O\n0.992945 0.776430 0.711282 O\n0.492945 0.223570 0.288718 O\n0.000000 0.000000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 18,
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"elements": [
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"Si",
"O",
"F"
],
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"density": 4.145363075315935,
"density_atomic": 0.07661246736073503,
"volume": 234.94870508798226,
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"formula_full": "Sr4 Li2 Si2 O8 F2",
"formula_reduced": "Sr2LiSiO4F",
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"energy": -125.3959146,
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"updated_at": "2021-11-28T01:35:08.280000Z",
"spacegroup": 11
},
{
"id": "mp-1360527",
"created_at": "2022-09-04T14:41:03.923503Z",
"structure_string": "Li5 Mn3 Cu2 P6 O24\n1.0\n8.227944 0.000000 0.000000\n-3.789926 7.490888 0.000000\n-0.640461 -4.644085 7.500844\nLi Mn Cu P O\n5 3 2 6 24\ndirect\n0.100139 0.352476 0.131081 Li\n0.952428 0.669435 0.858282 Li\n0.161062 0.844954 0.163351 Li\n0.463987 0.198883 0.674380 Li\n0.332171 0.851266 0.822089 Li\n0.693625 0.134701 0.161068 Mn\n0.292187 0.357154 0.353469 Mn\n0.699133 0.649588 0.661295 Mn\n0.000017 0.999768 0.983590 Cu\n0.004981 0.501755 0.502747 Cu\n0.786721 0.064388 0.464358 P\n0.198690 0.453994 0.749424 P\n0.522882 0.759303 0.044429 P\n0.203000 0.947840 0.540312 P\n0.464400 0.254026 0.970484 P\n0.800010 0.536018 0.249527 P\n0.559569 0.450776 0.345412 O\n0.167005 0.099210 0.479092 O\n0.050700 0.262487 0.916861 O\n0.343907 0.323174 0.100768 O\n0.166326 0.604740 0.811622 O\n0.143514 0.424131 0.601764 O\n0.700293 0.926379 0.062518 O\n0.358427 0.598764 0.234878 O\n0.399911 0.965995 0.391560 O\n0.989413 0.269575 0.413669 O\n0.192226 0.953756 0.717676 O\n0.594149 0.204211 0.024278 O\n0.387991 0.816544 0.009797 O\n0.819065 0.071748 0.274801 O\n0.005256 0.737404 0.592224 O\n0.593761 0.055982 0.602951 O\n0.638499 0.401758 0.773543 O\n0.295836 0.081451 0.953225 O\n0.880904 0.583358 0.381429 O\n0.850219 0.391984 0.180210 O\n0.647107 0.702651 0.900322 O\n0.934806 0.726831 0.089674 O\n0.798724 0.893026 0.515836 O\n0.429959 0.501514 0.673001 O\n",
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"formula_full": "Li5 Mn3 Cu2 P6 O24",
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{
"id": "mp-1214489",
"created_at": "2022-09-04T14:41:03.925514Z",
"structure_string": "Ba5 Er8 Ni4 O21\n1.0\n-6.860037 6.860037 2.849274\n6.860037 -6.860037 2.849274\n6.860037 6.860037 -2.849274\nBa Er Ni O\n5 8 4 21\ndirect\n0.861615 0.462457 0.324073 Ba\n0.138385 0.537543 0.675927 Ba\n0.462457 0.138385 0.600842 Ba\n0.537543 0.861615 0.399158 Ba\n0.000000 0.000000 0.000000 Ba\n0.749953 0.167006 0.916959 Er\n0.250047 0.832994 0.083041 Er\n0.167006 0.250047 0.417053 Er\n0.832994 0.749953 0.582947 Er\n0.588468 0.357036 0.945504 Er\n0.411532 0.642964 0.054496 Er\n0.357036 0.411532 0.768568 Er\n0.642964 0.588468 0.231432 Er\n0.959158 0.245477 0.204635 Ni\n0.040842 0.754523 0.795365 Ni\n0.245477 0.040842 0.286319 Ni\n0.754523 0.959158 0.713681 Ni\n0.606142 0.012024 0.110525 O\n0.393858 0.987976 0.889475 O\n0.901499 0.495617 0.889475 O\n0.012024 0.901499 0.405882 O\n0.098501 0.504383 0.110525 O\n0.987976 0.098501 0.594118 O\n0.495617 0.606142 0.594118 O\n0.504383 0.393858 0.405882 O\n0.500000 0.500000 0.000000 O\n0.630890 0.038062 0.668952 O\n0.369110 0.961938 0.331048 O\n0.038062 0.369110 0.407172 O\n0.961938 0.630890 0.592828 O\n0.571419 0.797590 0.869400 O\n0.428581 0.202410 0.130600 O\n0.928191 0.702019 0.130600 O\n0.797590 0.928191 0.226172 O\n0.071809 0.297981 0.869400 O\n0.202410 0.071809 0.773828 O\n0.702019 0.571419 0.773828 O\n0.297981 0.428581 0.226172 O\n",
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"formula_full": "Ba5 Er8 Ni4 O21",
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{
"id": "mp-561456",
"created_at": "2022-09-04T14:41:03.929735Z",
"structure_string": "Na12 Fe4 S12\n1.0\n6.916202 0.000000 0.000000\n0.000000 7.183806 0.000000\n0.000000 6.882459 12.524228\nNa Fe S\n12 4 12\ndirect\n0.013619 0.958402 0.884790 Na\n0.486381 0.958402 0.384790 Na\n0.986381 0.041598 0.115210 Na\n0.984997 0.512300 0.716734 Na\n0.512686 0.886073 0.903616 Na\n0.513619 0.041598 0.615210 Na\n0.484997 0.487700 0.783266 Na\n0.012686 0.113927 0.596384 Na\n0.515003 0.512300 0.216734 Na\n0.987314 0.886073 0.403616 Na\n0.015003 0.487700 0.283266 Na\n0.487314 0.113927 0.096384 Na\n0.125677 0.501265 0.073689 Fe\n0.874323 0.498735 0.926311 Fe\n0.625677 0.498735 0.426311 Fe\n0.374323 0.501265 0.573689 Fe\n0.255826 0.794635 0.571214 S\n0.724450 0.792436 0.278923 S\n0.299022 0.489604 0.423930 S\n0.224450 0.207564 0.221077 S\n0.200978 0.489604 0.923930 S\n0.700978 0.510396 0.576070 S\n0.744174 0.205365 0.428786 S\n0.275550 0.207564 0.721077 S\n0.799022 0.510396 0.076070 S\n0.775550 0.792436 0.778923 S\n0.755826 0.205365 0.928786 S\n0.244174 0.794635 0.071214 S\n",
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"volume": 622.2619275933264,
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"formula_full": "Na12 Fe4 S12",
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"energy": -129.34883965999998,
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{
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{
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"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.017486 0.000000 0.000000\n-0.830597 9.709924 0.000000\n-2.467045 -1.866377 12.891285\nLi Mn Cr O\n24 7 5 36\ndirect\n0.171318 0.999886 0.832305 Li\n0.048737 0.999982 0.614242 Li\n0.000164 0.749901 0.250431 Li\n0.336566 0.749429 0.917133 Li\n0.047411 0.499441 0.112151 Li\n0.383918 0.499709 0.778624 Li\n0.163799 0.500406 0.333260 Li\n0.503192 0.500451 0.999943 Li\n0.284680 0.500968 0.555193 Li\n0.332791 0.250020 0.416302 Li\n0.501709 0.999589 0.499923 Li\n0.283299 0.999767 0.053528 Li\n0.615590 0.998654 0.719342 Li\n0.384263 0.999217 0.280073 Li\n0.714473 0.001566 0.947259 Li\n0.665885 0.750649 0.584200 Li\n0.714989 0.499429 0.444177 Li\n0.834816 0.499236 0.666718 Li\n0.620547 0.501135 0.222011 Li\n0.945977 0.499752 0.887940 Li\n0.666756 0.249970 0.083018 Li\n0.832298 0.000243 0.166601 Li\n0.997907 0.250134 0.748589 Li\n0.950364 0.000229 0.386441 Li\n0.226120 0.752786 0.694581 Mn\n0.555366 0.250840 0.861331 Mn\n0.443136 0.750206 0.138990 Mn\n0.553870 0.748410 0.359789 Mn\n0.779860 0.250963 0.306198 Mn\n0.887296 0.249167 0.527637 Mn\n0.887621 0.748822 0.028697 Mn\n0.106241 0.247752 0.969988 Cr\n0.104519 0.750205 0.473129 Cr\n0.229283 0.251023 0.194923 Cr\n0.439705 0.249871 0.637234 Cr\n0.783788 0.749722 0.807439 Cr\n0.995199 0.861322 0.928073 O\n0.064591 0.636968 0.784054 O\n0.002395 0.361776 0.429242 O\n0.138137 0.362989 0.642362 O\n0.263798 0.363241 0.883196 O\n0.338214 0.863510 0.597581 O\n0.068573 0.136397 0.284011 O\n0.189005 0.138221 0.523945 O\n0.408727 0.134185 0.950597 O\n0.144105 0.861578 0.143183 O\n0.265738 0.863874 0.382339 O\n0.478083 0.861243 0.809372 O\n0.337197 0.138730 0.737432 O\n0.189113 0.638557 0.023429 O\n0.402359 0.636259 0.450901 O\n0.522278 0.638359 0.690643 O\n0.331366 0.638202 0.237362 O\n0.665098 0.637161 0.907029 O\n0.328221 0.362262 0.096715 O\n0.668251 0.362547 0.762820 O\n0.479049 0.361946 0.310782 O\n0.597814 0.363645 0.550114 O\n0.804290 0.362741 0.976041 O\n0.667251 0.861460 0.261873 O\n0.526360 0.137876 0.191559 O\n0.741303 0.134619 0.617522 O\n0.857349 0.138504 0.857263 O\n0.596214 0.863530 0.048190 O\n0.813122 0.861445 0.474553 O\n0.934526 0.865336 0.713392 O\n0.664367 0.138296 0.404655 O\n0.736437 0.636523 0.119075 O\n0.850735 0.636771 0.355203 O\n0.003346 0.638834 0.570824 O\n0.926522 0.364777 0.215821 O\n0.002614 0.136788 0.069516 O\n",
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}