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{
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{
"id": "mp-764778",
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"structure_string": "Li12 Mn4 O16\n1.0\n-4.102311 4.102311 4.102311\n4.102311 -4.102311 4.102311\n4.102311 4.102311 -4.102311\nLi Mn O\n12 4 16\ndirect\n0.738730 0.483834 0.000000 Li\n0.261270 0.745103 0.261270 Li\n0.745103 0.261270 0.261270 Li\n0.261270 0.261270 0.745103 Li\n0.516166 0.254897 0.516166 Li\n0.254897 0.516166 0.516166 Li\n0.516166 0.516166 0.254897 Li\n0.000000 0.738730 0.483834 Li\n0.483834 0.738730 0.000000 Li\n0.738730 0.000000 0.483834 Li\n0.483834 0.000000 0.738730 Li\n0.000000 0.483834 0.738730 Li\n0.737060 0.737060 0.737060 Mn\n0.000000 0.000000 0.262940 Mn\n0.262940 0.000000 0.000000 Mn\n0.000000 0.262940 0.000000 Mn\n0.227482 0.227482 0.227482 O\n0.000000 0.476475 0.234355 O\n0.000000 0.772518 0.000000 O\n0.476475 0.234355 0.000000 O\n0.234355 0.476475 0.000000 O\n0.000000 0.234355 0.476475 O\n0.765645 0.765645 0.242120 O\n0.234355 0.000000 0.476475 O\n0.476475 0.000000 0.234355 O\n0.765645 0.242120 0.765645 O\n0.242120 0.765645 0.765645 O\n0.772518 0.000000 0.000000 O\n0.757880 0.523525 0.523525 O\n0.523525 0.757880 0.523525 O\n0.523525 0.523525 0.757880 O\n0.000000 0.000000 0.772518 O\n",
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{
"id": "mp-1104410",
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"structure_string": "Ba1 Dy1 Fe4 O7\n1.0\n0.000000 4.546924 4.546924\n4.546924 0.000000 4.546924\n4.546924 4.546924 0.000000\nBa Dy Fe O\n1 1 4 7\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Dy\n0.378172 0.378172 0.865485 Fe\n0.378172 0.865485 0.378172 Fe\n0.865485 0.378172 0.378172 Fe\n0.378172 0.378172 0.378172 Fe\n0.751851 0.751851 0.248149 O\n0.248149 0.751851 0.248149 O\n0.751851 0.248149 0.248149 O\n0.248149 0.248149 0.751851 O\n0.751851 0.248149 0.751851 O\n0.248149 0.751851 0.751851 O\n0.250000 0.250000 0.250000 O\n",
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"volume": 188.01092290827592,
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"formula_full": "Ba1 Dy1 Fe4 O7",
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"formula_anonymous": "ABC4D7",
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},
{
"id": "mp-1329093",
"created_at": "2022-09-04T14:46:26.074391Z",
"structure_string": "Ca5 Mn2 Ni2 O12\n1.0\n4.645467 4.378966 0.000000\n-4.645467 4.378966 0.000000\n0.000000 0.490008 6.361551\nCa Mn Ni O\n5 2 2 12\ndirect\n0.255563 0.109144 0.865031 Ca\n0.122588 0.263061 0.356652 Ca\n0.736939 0.877412 0.643348 Ca\n0.609423 0.390577 0.500000 Ca\n0.890856 0.744437 0.134969 Ca\n0.499700 0.996568 0.252109 Mn\n0.003432 0.500300 0.747891 Mn\n0.751695 0.248305 0.000000 Ni\n0.249368 0.750632 0.500000 Ni\n0.549229 0.719939 0.349870 O\n0.479260 0.285776 0.170755 O\n0.796228 0.082399 0.278415 O\n0.589360 0.985011 0.958952 O\n0.714224 0.520740 0.829245 O\n0.014989 0.410640 0.041048 O\n0.062672 0.791562 0.780589 O\n0.954977 0.574971 0.459169 O\n0.280061 0.450771 0.650130 O\n0.425029 0.045023 0.540831 O\n0.208438 0.937328 0.219411 O\n0.917601 0.203772 0.721585 O\n",
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"formula_full": "Ca5 Mn2 Ni2 O12",
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{
"id": "mp-689940",
"created_at": "2022-09-04T14:46:26.315171Z",
"structure_string": "Co4 P4 O16\n1.0\n5.109462 0.000000 0.000000\n0.000000 6.716825 0.000000\n0.000000 0.000000 10.450005\nCo P O\n4 4 16\ndirect\n0.185133 0.783585 0.342447 Co\n0.314867 0.783585 0.842447 Co\n0.814867 0.283585 0.657553 Co\n0.685133 0.283585 0.157553 Co\n0.686420 0.037603 0.405006 P\n0.813580 0.037603 0.905006 P\n0.186420 0.537603 0.094994 P\n0.313580 0.537603 0.594994 P\n0.248340 0.573454 0.952260 O\n0.611039 0.501346 0.611263 O\n0.263155 0.725421 0.172832 O\n0.833440 0.850060 0.357788 O\n0.888961 0.501346 0.111263 O\n0.736845 0.225421 0.827168 O\n0.251660 0.573454 0.452260 O\n0.166560 0.350060 0.642212 O\n0.111039 0.001346 0.888737 O\n0.333440 0.350060 0.142212 O\n0.236845 0.725421 0.672832 O\n0.751660 0.073454 0.047740 O\n0.763155 0.225421 0.327168 O\n0.388961 0.001346 0.388737 O\n0.666560 0.850060 0.857788 O\n0.748340 0.073454 0.547740 O\n",
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"volume": 358.637505522478,
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"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
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"energy": -179.3993866,
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{
"id": "mp-555569",
"created_at": "2022-09-04T14:46:26.321015Z",
"structure_string": "Cr4 S6\n1.0\n5.872854 -3.010785 0.000000\n5.872854 3.010785 0.000000\n4.329340 0.000000 4.981170\nCr S\n4 6\ndirect\n0.677471 0.677471 0.677471 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.322529 0.322529 0.322529 Cr\n0.596507 0.902191 0.265784 S\n0.734216 0.403493 0.097809 S\n0.265784 0.596507 0.902191 S\n0.403493 0.097809 0.734216 S\n0.097809 0.734216 0.403493 S\n0.902191 0.265784 0.596507 S\n",
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"formula_full": "Cr4 S6",
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"energy": -73.37035127,
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{
"id": "mp-754436",
"created_at": "2022-09-04T14:46:26.393052Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n2.627015 4.618840 0.056417\n-2.628261 4.619604 -0.060644\n-1.690780 -0.002042 4.943815\nLi Y Ni O\n3 1 2 6\ndirect\n0.192119 0.191921 0.500012 Li\n0.499991 0.499991 0.500000 Li\n0.807876 0.808075 0.499987 Li\n0.999995 0.999996 0.999999 Y\n0.333893 0.333872 0.000004 Ni\n0.666159 0.666175 0.000002 Ni\n0.293835 0.706494 0.763042 O\n0.074678 0.562720 0.231544 O\n0.437466 0.924882 0.231734 O\n0.925340 0.437257 0.768448 O\n0.562510 0.075138 0.768271 O\n0.706137 0.293478 0.236958 O\n",
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],
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"formula_full": "Li3 Y1 Ni2 O6",
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{
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"structure_string": "V6 O5 F19\n1.0\n-5.357245 0.000000 0.000000\n0.196852 5.493763 0.000000\n-0.089373 -2.735108 -14.670596\nV O F\n6 5 19\ndirect\n0.032274 0.951136 0.995699 V\n0.540019 0.801954 0.670274 V\n0.949588 0.653851 0.338183 V\n0.515140 0.486314 0.001706 V\n0.033083 0.291738 0.663592 V\n0.442904 0.192528 0.327483 V\n0.769554 0.630375 0.686041 O\n0.719476 0.453573 0.351686 O\n0.197425 0.700442 0.974713 O\n0.218350 0.376674 0.309797 O\n0.208681 0.054311 0.648218 O\n0.793446 0.943912 0.359726 F\n0.714705 0.805317 0.024374 F\n0.288007 0.884254 0.312195 F\n0.904699 0.979305 0.889127 F\n0.563746 0.812328 0.552616 F\n0.944121 0.633722 0.218612 F\n0.405581 0.876783 0.780402 F\n0.093845 0.713182 0.447092 F\n0.400967 0.548787 0.114482 F\n0.792899 0.322168 0.026902 F\n0.283169 0.538787 0.638387 F\n0.572313 0.464320 0.883863 F\n0.909060 0.285237 0.553224 F\n0.592393 0.107369 0.220450 F\n0.070329 0.415842 0.781162 F\n0.440052 0.215451 0.447163 F\n0.077316 0.059057 0.113302 F\n0.724811 0.121838 0.694595 F\n0.302045 0.179441 0.974940 F\n",
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{
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"structure_string": "Ba2 Ca3 Mn4 Tl2 O12\n1.0\n3.973371 0.000000 -0.365880\n-0.033691 3.973227 -0.365880\n0.035128 0.035428 22.139352\nBa Ca Mn Tl O\n2 3 4 2 12\ndirect\n0.163432 0.163432 0.326865 Ba\n0.836568 0.836568 0.673135 Ba\n0.078714 0.078714 0.157427 Ca\n0.921286 0.921286 0.842573 Ca\n0.000000 0.000000 0.000000 Ca\n0.538616 0.538616 0.077232 Mn\n0.383004 0.383004 0.766007 Mn\n0.616996 0.616996 0.233993 Mn\n0.461384 0.461384 0.922768 Mn\n0.723548 0.723548 0.447095 Tl\n0.276452 0.276452 0.552905 Tl\n0.391897 0.891897 0.783795 O\n0.535743 0.035743 0.071488 O\n0.223064 0.223064 0.446127 O\n0.964257 0.464257 0.928512 O\n0.776936 0.776936 0.553873 O\n0.108103 0.608103 0.216205 O\n0.608103 0.108103 0.216205 O\n0.337023 0.337023 0.674046 O\n0.891897 0.391897 0.783795 O\n0.035743 0.535743 0.071488 O\n0.464257 0.964257 0.928512 O\n0.662977 0.662977 0.325954 O\n",
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"formula_full": "Ba2 Ca3 Mn4 Tl2 O12",
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{
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"structure_string": "Co8 Hg8 H12 S8 O40\n1.0\n6.417062 0.000000 0.000000\n0.000000 11.252039 0.000000\n0.000000 0.000000 13.372608\nCo Hg H S O\n8 8 12 8 40\ndirect\n0.505065 0.156880 0.133450 Co\n0.494935 0.843120 0.866550 Co\n0.494935 0.843120 0.633450 Co\n0.494935 0.656880 0.366550 Co\n0.505065 0.156880 0.366550 Co\n0.505065 0.343120 0.633450 Co\n0.505065 0.343120 0.866550 Co\n0.494935 0.656880 0.133450 Co\n0.712000 0.411654 0.250000 Hg\n0.288000 0.588346 0.750000 Hg\n0.288000 0.911654 0.250000 Hg\n0.712000 0.088346 0.750000 Hg\n0.013323 0.163855 0.250000 Hg\n0.986677 0.836145 0.750000 Hg\n0.986677 0.663855 0.250000 Hg\n0.013323 0.336145 0.750000 Hg\n0.264497 0.831905 0.015296 H\n0.735503 0.168095 0.984704 H\n0.735503 0.168095 0.515296 H\n0.735503 0.331905 0.484704 H\n0.264497 0.831905 0.484704 H\n0.264497 0.668095 0.515296 H\n0.264497 0.668095 0.984704 H\n0.735503 0.331905 0.015296 H\n0.735591 0.250000 0.000000 H\n0.264409 0.750000 0.000000 H\n0.264409 0.750000 0.500000 H\n0.735591 0.250000 0.500000 H\n0.251787 0.404724 0.079662 S\n0.748213 0.595276 0.920338 S\n0.748213 0.595276 0.579662 S\n0.748213 0.904724 0.420338 S\n0.251787 0.404724 0.420338 S\n0.251787 0.095276 0.579662 S\n0.251787 0.095276 0.920338 S\n0.748213 0.904724 0.079662 S\n0.283823 0.527373 0.122625 O\n0.716177 0.472627 0.877375 O\n0.716177 0.472627 0.622625 O\n0.716177 0.027373 0.377375 O\n0.283823 0.527373 0.377375 O\n0.283823 0.972627 0.622625 O\n0.283823 0.972627 0.877375 O\n0.716177 0.027373 0.122625 O\n0.419402 0.327074 0.126430 O\n0.580598 0.672926 0.873570 O\n0.580598 0.672926 0.626430 O\n0.580598 0.827074 0.373570 O\n0.419402 0.327074 0.373570 O\n0.419402 0.172926 0.626430 O\n0.419402 0.172926 0.873570 O\n0.580598 0.827074 0.126430 O\n0.319877 0.098793 0.250000 O\n0.680123 0.901207 0.750000 O\n0.680123 0.598793 0.250000 O\n0.319877 0.401207 0.750000 O\n0.280245 0.093336 0.030263 O\n0.719755 0.906664 0.969737 O\n0.719755 0.906664 0.530263 O\n0.719755 0.593336 0.469737 O\n0.280245 0.093336 0.469737 O\n0.280245 0.406664 0.530263 O\n0.280245 0.406664 0.969737 O\n0.719755 0.593336 0.030263 O\n0.710292 0.225071 0.250000 O\n0.289708 0.774929 0.750000 O\n0.289708 0.725071 0.250000 O\n0.710292 0.274929 0.750000 O\n0.045143 0.362282 0.109700 O\n0.954857 0.637718 0.890300 O\n0.954857 0.637718 0.609700 O\n0.954857 0.862282 0.390300 O\n0.045143 0.362282 0.390300 O\n0.045143 0.137718 0.609700 O\n0.045143 0.137718 0.890300 O\n0.954857 0.862282 0.109700 O\n",
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