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{
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{
"id": "mp-26734",
"created_at": "2022-09-04T14:40:26.581103Z",
"structure_string": "Mn2 P4 O14\n1.0\n-4.976051 0.000000 0.000000\n-0.184831 6.622256 0.000000\n-0.230304 2.979819 -7.586592\nMn P O\n2 4 14\ndirect\n0.759054 0.787952 0.267253 Mn\n0.240946 0.212048 0.732747 Mn\n0.276861 0.456226 0.314380 P\n0.723139 0.543774 0.685620 P\n0.243647 0.103726 0.164990 P\n0.756353 0.896274 0.835010 P\n0.567209 0.525114 0.319528 O\n0.950734 0.048752 0.226016 O\n0.049266 0.951249 0.773984 O\n0.085303 0.649601 0.233919 O\n0.176295 0.287778 0.488804 O\n0.286133 0.338450 0.173514 O\n0.303367 0.136230 0.973819 O\n0.432791 0.474886 0.680472 O\n0.823705 0.712222 0.511196 O\n0.556929 0.056499 0.708977 O\n0.443071 0.943501 0.291023 O\n0.696633 0.863770 0.026181 O\n0.713867 0.661550 0.826486 O\n0.914697 0.350399 0.766081 O\n",
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},
{
"id": "mp-1174401",
"created_at": "2022-09-04T14:40:26.576088Z",
"structure_string": "Li7 Co5 O12\n1.0\n1.448634 7.442517 0.000000\n-1.448634 7.442517 0.000000\n0.000000 1.908812 9.631813\nLi Co O\n7 5 12\ndirect\n0.917736 0.917736 0.753014 Li\n0.082264 0.082264 0.246986 Li\n0.249912 0.249912 0.750320 Li\n0.578994 0.578994 0.760376 Li\n0.750088 0.750088 0.249680 Li\n0.421006 0.421006 0.239624 Li\n0.000000 0.000000 0.000000 Li\n0.336900 0.336900 0.995893 Co\n0.663100 0.663100 0.004107 Co\n0.500000 0.500000 0.500000 Co\n0.834121 0.834121 0.497718 Co\n0.165879 0.165879 0.502282 Co\n0.790650 0.790650 0.894881 O\n0.955842 0.955842 0.380996 O\n0.133533 0.133533 0.893067 O\n0.446569 0.446569 0.883391 O\n0.620222 0.620222 0.387739 O\n0.287080 0.287080 0.380271 O\n0.044158 0.044158 0.619004 O\n0.209350 0.209350 0.105119 O\n0.379778 0.379778 0.612261 O\n0.712920 0.712920 0.619729 O\n0.866467 0.866467 0.106933 O\n0.553431 0.553431 0.116609 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.279428730434392,
"density_atomic": 0.11555658383352592,
"volume": 207.69045954642513,
"volume_molar": 5.21142159124024,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
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"energy": -148.98712594,
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"spacegroup": 12
},
{
"id": "mp-849286",
"created_at": "2022-09-04T14:40:26.575151Z",
"structure_string": "Ba12 Ga24 S48\n1.0\n12.840233 0.000000 0.000000\n0.000000 12.840233 0.000000\n0.000000 0.000000 12.840233\nBa Ga S\n12 24 48\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.128094 0.871906 0.371906 Ba\n0.128094 0.628094 0.871906 Ba\n0.371906 0.371906 0.371906 Ba\n0.371906 0.128094 0.871906 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.628094 0.871906 0.128094 Ba\n0.628094 0.628094 0.628094 Ba\n0.871906 0.128094 0.628094 Ba\n0.871906 0.371906 0.128094 Ba\n0.126737 0.195729 0.356921 Ga\n0.126737 0.304271 0.856921 Ga\n0.143079 0.626737 0.195729 Ga\n0.143079 0.873263 0.695729 Ga\n0.195729 0.143079 0.626737 Ga\n0.195729 0.356921 0.126737 Ga\n0.304271 0.856921 0.126737 Ga\n0.304271 0.643079 0.626737 Ga\n0.356921 0.126737 0.195729 Ga\n0.356921 0.373263 0.695729 Ga\n0.373263 0.695729 0.356921 Ga\n0.373263 0.804271 0.856921 Ga\n0.626737 0.195729 0.143079 Ga\n0.626737 0.304271 0.643079 Ga\n0.643079 0.626737 0.304271 Ga\n0.643079 0.873263 0.804271 Ga\n0.695729 0.143079 0.873263 Ga\n0.695729 0.356921 0.373263 Ga\n0.804271 0.643079 0.873263 Ga\n0.804271 0.856921 0.373263 Ga\n0.856921 0.126737 0.304271 Ga\n0.856921 0.373263 0.804271 Ga\n0.873263 0.695729 0.143079 Ga\n0.873263 0.804271 0.643079 Ga\n0.026572 0.076798 0.270535 S\n0.026572 0.423202 0.770535 S\n0.076798 0.270535 0.026572 S\n0.076798 0.229465 0.526572 S\n0.127850 0.362316 0.293251 S\n0.127850 0.137684 0.793251 S\n0.137684 0.793251 0.127850 S\n0.137684 0.706749 0.627850 S\n0.206749 0.627850 0.362316 S\n0.206749 0.872150 0.862316 S\n0.229465 0.526572 0.076798 S\n0.229465 0.973428 0.576798 S\n0.270535 0.026572 0.076798 S\n0.270535 0.473428 0.576798 S\n0.293251 0.127850 0.362316 S\n0.293251 0.372150 0.862316 S\n0.362316 0.293251 0.127850 S\n0.362316 0.206749 0.627850 S\n0.372150 0.862316 0.293251 S\n0.372150 0.637684 0.793251 S\n0.423202 0.729465 0.526572 S\n0.423202 0.770535 0.026572 S\n0.473428 0.576798 0.270535 S\n0.473428 0.923202 0.770535 S\n0.526572 0.076798 0.229465 S\n0.526572 0.423202 0.729465 S\n0.576798 0.270535 0.473428 S\n0.576798 0.229465 0.973428 S\n0.627850 0.362316 0.206749 S\n0.627850 0.137684 0.706749 S\n0.637684 0.706749 0.872150 S\n0.637684 0.793251 0.372150 S\n0.706749 0.627850 0.137684 S\n0.706749 0.872150 0.637684 S\n0.729465 0.526572 0.423202 S\n0.729465 0.973428 0.923202 S\n0.770535 0.026572 0.423202 S\n0.770535 0.473428 0.923202 S\n0.793251 0.127850 0.137684 S\n0.793251 0.372150 0.637684 S\n0.862316 0.206749 0.872150 S\n0.862316 0.293251 0.372150 S\n0.872150 0.637684 0.706749 S\n0.872150 0.862316 0.206749 S\n0.923202 0.729465 0.973428 S\n0.923202 0.770535 0.473428 S\n0.973428 0.576798 0.229465 S\n0.973428 0.923202 0.729465 S\n",
"nsites": 84,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ba-Ga-S",
"density": 3.8124314066776956,
"density_atomic": 0.03967898665973987,
"volume": 2116.989547145625,
"volume_molar": 15.177153619475725,
"formula_full": "Ba12 Ga24 S48",
"formula_reduced": "Ba(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -417.07682433,
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},
{
"id": "mp-1207831",
"created_at": "2022-09-04T14:40:26.572822Z",
"structure_string": "Tm4 Sb4 O16\n1.0\n5.340409 -0.240068 0.053241\n0.125714 7.530768 1.208147\n-0.198226 -0.031934 7.522275\nTm Sb O\n4 4 16\ndirect\n0.258833 0.142677 0.625449 Tm\n0.741167 0.857323 0.374551 Tm\n0.217597 0.156169 0.114182 Tm\n0.782403 0.843831 0.885818 Tm\n0.238577 0.660373 0.192524 Sb\n0.761423 0.339627 0.807476 Sb\n0.733324 0.331804 0.308872 Sb\n0.266676 0.668196 0.691128 Sb\n0.087167 0.433983 0.688050 O\n0.912833 0.566017 0.311950 O\n0.609413 0.317582 0.560997 O\n0.390587 0.682418 0.439003 O\n0.883449 0.333914 0.061798 O\n0.116551 0.666086 0.938202 O\n0.401201 0.425635 0.199972 O\n0.598799 0.574365 0.800028 O\n0.043090 0.887237 0.170899 O\n0.956910 0.112763 0.829101 O\n0.534894 0.104294 0.307240 O\n0.465106 0.895706 0.692760 O\n0.460395 0.198498 0.883576 O\n0.539605 0.801502 0.116424 O\n0.017305 0.175955 0.383281 O\n0.982695 0.824045 0.616719 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.772845199885753,
"density_atomic": 0.07918282846549841,
"volume": 303.09601797638857,
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"formula_full": "Tm4 Sb4 O16",
"formula_reduced": "TmSbO4",
"formula_anonymous": "ABC4",
"energy": -182.87890948,
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},
{
"id": "mp-1232177",
"created_at": "2022-09-04T14:40:26.570068Z",
"structure_string": "Ho8 Mg4 Se16\n1.0\n14.101696 0.000000 0.000000\n0.000000 8.223516 0.000000\n0.000000 0.000000 6.822908\nHo Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.234302 0.750000 0.002526 Ho\n0.765698 0.250000 0.997474 Ho\n0.265698 0.250000 0.502526 Ho\n0.734302 0.750000 0.497474 Ho\n0.092406 0.250000 0.920218 Mg\n0.907594 0.750000 0.079782 Mg\n0.407594 0.750000 0.420218 Mg\n0.592406 0.250000 0.579782 Mg\n0.169259 0.005454 0.740750 Se\n0.830741 0.994546 0.259250 Se\n0.330741 0.994546 0.240750 Se\n0.669259 0.005454 0.759250 Se\n0.669259 0.494546 0.759250 Se\n0.330741 0.505454 0.240750 Se\n0.830741 0.505454 0.259250 Se\n0.169259 0.494546 0.740750 Se\n0.073312 0.750000 0.250137 Se\n0.926688 0.250000 0.749863 Se\n0.426688 0.250000 0.750137 Se\n0.573312 0.750000 0.249863 Se\n0.091608 0.250000 0.290656 Se\n0.908392 0.750000 0.709344 Se\n0.408392 0.750000 0.790656 Se\n0.591608 0.250000 0.209344 Se\n",
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"formula_full": "Ho8 Mg4 Se16",
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"spacegroup": 62
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{
"id": "mp-549709",
"created_at": "2022-09-04T14:40:26.563813Z",
"structure_string": "Er1 Bi2 Cl1 O4\n1.0\n3.879912 0.000000 0.000000\n0.000000 3.879912 0.000000\n0.000000 0.000000 8.999932\nEr Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.278044 Bi\n0.500000 0.500000 0.721956 Bi\n0.000000 0.000000 0.500000 Cl\n0.500000 0.000000 0.847950 O\n0.000000 0.500000 0.847950 O\n0.500000 0.000000 0.152050 O\n0.000000 0.500000 0.152050 O\n",
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"formula_full": "Er1 Bi2 Cl1 O4",
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{
"id": "mp-771941",
"created_at": "2022-09-04T14:40:26.563016Z",
"structure_string": "Li3 V3 S6 O24\n1.0\n9.054558 0.017441 0.023283\n5.097489 7.419947 0.005542\n5.106483 2.667204 6.960253\nLi V S O\n3 3 6 24\ndirect\n0.171581 0.131196 0.157487 Li\n0.178170 0.409408 0.781039 Li\n0.780853 0.179222 0.409066 Li\n0.355924 0.353038 0.347972 V\n0.639118 0.646180 0.645616 V\n0.848715 0.853484 0.855049 V\n0.035275 0.742238 0.471044 S\n0.465674 0.039584 0.746851 S\n0.748085 0.470888 0.032635 S\n0.249198 0.544426 0.953533 S\n0.537204 0.957647 0.254541 S\n0.955734 0.250306 0.541590 S\n0.110691 0.294355 0.505553 O\n0.299197 0.505321 0.105303 O\n0.005069 0.945194 0.349368 O\n0.518145 0.109621 0.297243 O\n0.026296 0.699544 0.664414 O\n0.229923 0.611364 0.385196 O\n0.379643 0.240556 0.615452 O\n0.340340 0.017380 0.944661 O\n0.627845 0.375066 0.233681 O\n0.045134 0.681393 0.985140 O\n0.275130 0.366660 0.955436 O\n0.352486 0.975028 0.287994 O\n0.661323 0.028016 0.700670 O\n0.710543 0.661499 0.020226 O\n0.951276 0.343330 0.999082 O\n0.375677 0.638693 0.761907 O\n0.670598 0.986863 0.048974 O\n0.631923 0.765947 0.379207 O\n0.765811 0.377617 0.637748 O\n0.958829 0.274741 0.364579 O\n0.496500 0.900097 0.686247 O\n0.982854 0.045777 0.678760 O\n0.682643 0.500522 0.897904 O\n0.889993 0.688000 0.504028 O\n",
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"formula_full": "Li3 V3 S6 O24",
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{
"id": "mp-641116",
"created_at": "2022-09-04T14:40:26.560858Z",
"structure_string": "Gd1 Mn4 Cu3 O12\n1.0\n5.987183 0.099331 -2.197389\n-2.919598 5.309919 -2.231912\n-0.050180 -0.128866 6.450709\nGd Mn Cu O\n1 4 3 12\ndirect\n0.000001 0.999987 0.999984 Gd\n0.000019 0.000033 0.500032 Mn\n0.500013 0.000016 0.000001 Mn\n0.500027 0.500001 0.500006 Mn\n-0.000029 0.500004 0.000016 Mn\n0.499994 0.000008 0.500004 Cu\n0.500013 0.500003 0.000017 Cu\n0.000001 0.500010 0.500020 Cu\n0.530828 0.834398 0.702772 O\n0.179804 0.313140 0.480007 O\n0.820209 0.686874 0.519986 O\n0.694646 0.873113 0.171037 O\n0.302636 0.474451 0.177556 O\n0.130532 0.832735 0.301541 O\n0.697389 0.525563 0.822484 O\n0.305355 0.126874 0.828948 O\n0.188739 0.709180 0.864797 O\n0.811180 0.290736 0.135126 O\n0.869475 0.167298 0.698473 O\n0.469168 0.165575 0.297193 O\n",
"nsites": 20,
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"density": 6.188641777358591,
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"formula_full": "Gd1 Mn4 Cu3 O12",
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{
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{
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}