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{
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"results": [
{
"id": "mp-777963",
"created_at": "2022-09-04T14:43:51.505494Z",
"structure_string": "Li12 Sb4 H72 S16 O36\n1.0\n11.539793 0.000000 0.000000\n0.000000 11.539793 0.000000\n0.000000 0.000000 11.539793\nLi Sb H S O\n12 4 72 16 36\ndirect\n0.049738 0.549738 0.950262 Li\n0.090477 0.909523 0.409523 Li\n0.205126 0.705126 0.794874 Li\n0.294874 0.294874 0.294874 Li\n0.409523 0.090477 0.909523 Li\n0.450262 0.450262 0.450262 Li\n0.549738 0.950262 0.049738 Li\n0.590477 0.590477 0.590477 Li\n0.705126 0.794874 0.205126 Li\n0.794874 0.205126 0.705126 Li\n0.909523 0.409523 0.090477 Li\n0.950262 0.049738 0.549738 Li\n0.038373 0.038373 0.038373 Sb\n0.461627 0.961627 0.538373 Sb\n0.538373 0.461627 0.961627 Sb\n0.961627 0.538373 0.461627 Sb\n0.015728 0.251970 0.656529 H\n0.027189 0.305151 0.927578 H\n0.037418 0.165056 0.758862 H\n0.055835 0.226974 0.267309 H\n0.064934 0.310506 0.372966 H\n0.077014 0.868146 0.637374 H\n0.072422 0.527189 0.194849 H\n0.127034 0.935066 0.810506 H\n0.137374 0.422986 0.131854 H\n0.131854 0.137374 0.422986 H\n0.156529 0.484272 0.748030 H\n0.165056 0.758862 0.037418 H\n0.189494 0.627034 0.564934 H\n0.194849 0.072422 0.527189 H\n0.226974 0.267309 0.055835 H\n0.232691 0.944165 0.726974 H\n0.241138 0.537418 0.334944 H\n0.248030 0.343471 0.515728 H\n0.251970 0.656529 0.015728 H\n0.258862 0.462582 0.834944 H\n0.267309 0.055835 0.226974 H\n0.273026 0.732691 0.555835 H\n0.305151 0.927578 0.027189 H\n0.310506 0.372966 0.064934 H\n0.334944 0.241138 0.537418 H\n0.343471 0.515728 0.248030 H\n0.368146 0.862626 0.922986 H\n0.362626 0.577014 0.631854 H\n0.372966 0.064934 0.310506 H\n0.427578 0.472811 0.694849 H\n0.422986 0.131854 0.137374 H\n0.435066 0.689494 0.872966 H\n0.444165 0.773026 0.767309 H\n0.462582 0.834944 0.258862 H\n0.472811 0.694849 0.427578 H\n0.484272 0.748030 0.156529 H\n0.515728 0.248030 0.343471 H\n0.527189 0.194849 0.072422 H\n0.537418 0.334944 0.241138 H\n0.555835 0.273026 0.732691 H\n0.564934 0.189494 0.627034 H\n0.577014 0.631854 0.362626 H\n0.572422 0.972811 0.805151 H\n0.627034 0.564934 0.189494 H\n0.637374 0.077014 0.868146 H\n0.631854 0.362626 0.577014 H\n0.656529 0.015728 0.251970 H\n0.665056 0.741138 0.962582 H\n0.689494 0.872966 0.435066 H\n0.694849 0.427578 0.472811 H\n0.726974 0.232691 0.944165 H\n0.732691 0.555835 0.273026 H\n0.741138 0.962582 0.665056 H\n0.748030 0.156529 0.484272 H\n0.751970 0.843471 0.984272 H\n0.758862 0.037418 0.165056 H\n0.767309 0.444165 0.773026 H\n0.773026 0.767309 0.444165 H\n0.805151 0.572422 0.972811 H\n0.810506 0.127034 0.935066 H\n0.834944 0.258862 0.462582 H\n0.843471 0.984272 0.751970 H\n0.868146 0.637374 0.077014 H\n0.862626 0.922986 0.368146 H\n0.872966 0.435066 0.689494 H\n0.927578 0.027189 0.305151 H\n0.922986 0.368146 0.862626 H\n0.935066 0.810506 0.127034 H\n0.944165 0.726974 0.232691 H\n0.962582 0.665056 0.741138 H\n0.972811 0.805151 0.572422 H\n0.984272 0.751970 0.843471 H\n0.080153 0.419847 0.580153 S\n0.082594 0.655514 0.345161 S\n0.154839 0.917406 0.155514 S\n0.155514 0.154839 0.917406 S\n0.344486 0.845161 0.417406 S\n0.345161 0.082594 0.655514 S\n0.417406 0.344486 0.845161 S\n0.419847 0.580153 0.080153 S\n0.580153 0.080153 0.419847 S\n0.582594 0.844486 0.654839 S\n0.654839 0.582594 0.844486 S\n0.655514 0.345161 0.082594 S\n0.844486 0.654839 0.582594 S\n0.845161 0.417406 0.344486 S\n0.917406 0.155514 0.154839 S\n0.919847 0.919847 0.919847 S\n0.013709 0.679297 0.808521 O\n0.025816 0.872425 0.568185 O\n0.068185 0.474184 0.127575 O\n0.111194 0.255654 0.327071 O\n0.127575 0.068185 0.474184 O\n0.172929 0.888806 0.755654 O\n0.179297 0.691479 0.986291 O\n0.191479 0.513709 0.820703 O\n0.244346 0.672929 0.611194 O\n0.255654 0.327071 0.111194 O\n0.308521 0.486291 0.320703 O\n0.320703 0.308521 0.486291 O\n0.327071 0.111194 0.255654 O\n0.372425 0.931815 0.974184 O\n0.388806 0.744346 0.827071 O\n0.431815 0.525816 0.627575 O\n0.474184 0.127575 0.068185 O\n0.486291 0.320703 0.308521 O\n0.513709 0.820703 0.191479 O\n0.525816 0.627575 0.431815 O\n0.568185 0.025816 0.872425 O\n0.611194 0.244346 0.672929 O\n0.627575 0.431815 0.525816 O\n0.672929 0.611194 0.244346 O\n0.679297 0.808521 0.013709 O\n0.691479 0.986291 0.179297 O\n0.744346 0.827071 0.388806 O\n0.755654 0.172929 0.888806 O\n0.808521 0.013709 0.679297 O\n0.820703 0.191479 0.513709 O\n0.827071 0.388806 0.744346 O\n0.872425 0.568185 0.025816 O\n0.888806 0.755654 0.172929 O\n0.931815 0.974184 0.372425 O\n0.974184 0.372425 0.931815 O\n0.986291 0.179297 0.691479 O\n",
"nsites": 140,
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"elements": [
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"Sb",
"H",
"S",
"O"
],
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"density": 1.871472245731574,
"density_atomic": 0.09110327304432228,
"volume": 1536.7175659198235,
"volume_molar": 6.610235350238397,
"formula_full": "Li12 Sb4 H72 S16 O36",
"formula_reduced": "Li3SbH18S4O9",
"formula_anonymous": "AB3C4D9E18",
"energy": -700.3910585,
"energy_per_atom": -5.002793275,
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"total_magnetization": 0.0005955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.463000Z",
"spacegroup": 198
},
{
"id": "mp-1518482",
"created_at": "2022-09-04T14:43:51.029750Z",
"structure_string": "Sr1 Zr1 In1 Sb1 O6\n1.0\n0.000000 -4.128975 -4.128975\n4.128975 0.000000 -4.128975\n4.128975 -4.128975 0.000000\nSr Zr In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 In\n0.000000 -0.000000 0.000000 Sb\n0.756291 0.243709 0.243709 O\n0.243709 0.756291 0.756291 O\n0.756291 0.243709 0.756291 O\n0.243709 0.756291 0.243709 O\n0.756291 0.756291 0.243709 O\n0.243709 0.243709 0.756291 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "In-O-Sb-Sr-Zr",
"density": 6.0321021993726225,
"density_atomic": 0.07103023382788157,
"volume": 140.78512009733367,
"volume_molar": 8.478278101396482,
"formula_full": "Sr1 Zr1 In1 Sb1 O6",
"formula_reduced": "SrZrInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.67715768,
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"energy_uncorrected": -68.55515768,
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"updated_at": "2021-11-28T01:36:28.311000Z",
"spacegroup": 216
},
{
"id": "mp-1046970",
"created_at": "2022-09-04T14:43:51.217748Z",
"structure_string": "Ba1 Zn1 Sb4 O8\n1.0\n3.070716 -5.318636 0.000000\n3.070716 5.318636 0.000000\n0.000000 0.000000 7.177002\nBa Zn Sb O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.717519 Sb\n0.666667 0.333333 0.717519 Sb\n0.333333 0.666667 0.282481 Sb\n0.666667 0.333333 0.282481 Sb\n0.287895 0.287895 0.702706 O\n0.712105 0.000000 0.702706 O\n0.000000 0.712105 0.702706 O\n0.712105 0.712105 0.297294 O\n0.000000 0.287895 0.297294 O\n0.287895 0.000000 0.297294 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Sb-Zn",
"density": 5.7925251150558745,
"density_atomic": 0.05971934723925136,
"volume": 234.42988993018176,
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"formula_full": "Ba1 Zn1 Sb4 O8",
"formula_reduced": "BaZn(SbO2)4",
"formula_anonymous": "ABC4D8",
"energy": -82.98324246,
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"updated_at": "2021-11-28T01:36:24.378000Z",
"spacegroup": 162
},
{
"id": "mp-1198596",
"created_at": "2022-09-04T14:43:51.274387Z",
"structure_string": "Li4 P14 H54 N18\n1.0\n9.460529 0.000000 0.000000\n-4.633749 8.519518 0.000000\n-0.431244 -2.787690 13.448865\nLi P H N\n4 14 54 18\ndirect\n0.664234 0.857838 0.075231 Li\n0.335766 0.142162 0.924769 Li\n0.096094 0.719919 0.373316 Li\n0.903906 0.280081 0.626684 Li\n0.336173 0.205074 0.380462 P\n0.663827 0.794926 0.619538 P\n0.375534 0.445098 0.457107 P\n0.624466 0.554902 0.542893 P\n0.546790 0.260395 0.301728 P\n0.453210 0.739605 0.698272 P\n0.145137 0.165972 0.268005 P\n0.854863 0.834028 0.731995 P\n0.450250 0.577190 0.334571 P\n0.549750 0.422810 0.665429 P\n0.543204 0.439369 0.230515 P\n0.456796 0.560631 0.769485 P\n0.278382 0.379123 0.208187 P\n0.721618 0.620877 0.791813 P\n0.348103 0.695932 0.030404 H\n0.651897 0.304068 0.969596 H\n0.428704 0.600314 0.965581 H\n0.571296 0.399686 0.034419 H\n0.404164 0.585610 0.083200 H\n0.595836 0.414390 0.916800 H\n0.637454 0.887372 0.265877 H\n0.362546 0.112628 0.734123 H\n0.806401 0.042000 0.248166 H\n0.193599 0.958000 0.751834 H\n0.631630 0.039248 0.230421 H\n0.368370 0.960752 0.769579 H\n0.798792 0.693865 0.124271 H\n0.201208 0.306135 0.875729 H\n0.851641 0.738676 0.014989 H\n0.148359 0.261324 0.985011 H\n0.944078 0.876350 0.119352 H\n0.055922 0.123650 0.880648 H\n0.764467 0.109650 0.992530 H\n0.235533 0.890350 0.007470 H\n0.754578 0.957868 0.909357 H\n0.245422 0.042132 0.090643 H\n0.590664 0.965900 0.928315 H\n0.409336 0.034100 0.071685 H\n0.295031 0.736042 0.242427 H\n0.704969 0.263958 0.757573 H\n0.132787 0.721809 0.183733 H\n0.867213 0.278191 0.816267 H\n0.270083 0.895484 0.250704 H\n0.729917 0.104516 0.749296 H\n0.047333 0.455096 0.428833 H\n0.952667 0.544904 0.571167 H\n0.871655 0.425276 0.376390 H\n0.128345 0.574724 0.623610 H\n0.009581 0.416608 0.309643 H\n0.990419 0.583392 0.690357 H\n0.970632 0.905860 0.362580 H\n0.029368 0.094140 0.637420 H\n0.820533 0.718124 0.339038 H\n0.179467 0.281876 0.660962 H\n0.897908 0.809721 0.453607 H\n0.102092 0.190279 0.546393 H\n0.318613 0.785424 0.519053 H\n0.681387 0.214576 0.480947 H\n0.361008 0.948743 0.474918 H\n0.638992 0.051257 0.525082 H\n0.225798 0.888807 0.551964 H\n0.774202 0.111193 0.448036 H\n0.843341 0.407913 0.136382 H\n0.156659 0.592087 0.863618 H\n0.989668 0.360726 0.129236 H\n0.010332 0.639274 0.870764 H\n0.957764 0.449164 0.046940 H\n0.042236 0.550836 0.953060 H\n0.435644 0.663094 0.035096 N\n0.564356 0.336906 0.964904 N\n0.685923 0.968854 0.220755 N\n0.314077 0.031146 0.779245 N\n0.835107 0.782492 0.084020 N\n0.164893 0.217508 0.915980 N\n0.697840 0.988314 0.964806 N\n0.302160 0.011686 0.035194 N\n0.211093 0.774259 0.248134 N\n0.788907 0.225741 0.751866 N\n0.994480 0.478855 0.372417 N\n0.005520 0.521145 0.627583 N\n0.928010 0.797183 0.382999 N\n0.071990 0.202817 0.617001 N\n0.269496 0.848736 0.493275 N\n0.730504 0.151264 0.506725 N\n0.899556 0.363781 0.087775 N\n0.100444 0.636219 0.912225 N\n",
"nsites": 90,
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"elements": [
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"P",
"H",
"N"
],
"chemical_system": "H-Li-N-P",
"density": 1.1764235658851032,
"density_atomic": 0.08302835415707831,
"volume": 1083.9670485305815,
"volume_molar": 7.253113494947681,
"formula_full": "Li4 P14 H54 N18",
"formula_reduced": "Li2P7(H3N)9",
"formula_anonymous": "A2B7C9D27",
"energy": -454.58497105,
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"updated_at": "2021-11-28T01:36:19.959000Z",
"spacegroup": 2
},
{
"id": "mp-862887",
"created_at": "2022-09-04T14:43:51.444981Z",
"structure_string": "Li1 Sc2 Os1\n1.0\n0.000000 3.269559 3.269559\n3.269559 0.000000 3.269559\n3.269559 3.269559 0.000000\nLi Sc Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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"Sc",
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],
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"density": 6.819598009389145,
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"formula_full": "Li1 Sc2 Os1",
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"updated_at": "2021-11-28T01:36:22.989000Z",
"spacegroup": 225
},
{
"id": "mp-865882",
"created_at": "2022-09-04T14:43:51.211327Z",
"structure_string": "Li2 Sm1 In1\n1.0\n0.000000 3.480985 3.480985\n3.480985 0.000000 3.480985\n3.480985 3.480985 0.000000\nLi Sm In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"formula_full": "Li2 Sm1 In1",
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},
{
"id": "mp-545544",
"created_at": "2022-09-04T14:43:51.462253Z",
"structure_string": "Ba2 Ta1 Bi1 O6\n1.0\n3.053340 5.286902 0.000000\n-3.053340 5.286902 0.000000\n0.000000 3.561684 5.034435\nBa Ta Bi O\n2 1 1 6\ndirect\n0.750929 0.750929 0.244936 Ba\n0.249071 0.249071 0.755064 Ba\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Bi\n0.300576 0.765220 0.194730 O\n0.699424 0.234780 0.805270 O\n0.765220 0.300576 0.194730 O\n0.729136 0.729136 0.710609 O\n0.234780 0.699424 0.805270 O\n0.270864 0.270864 0.289391 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Ba2 Ta1 Bi1 O6",
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"spacegroup": 12
},
{
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}