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{
"id": "mp-1235119",
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{
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"structure_string": "Tl1 Cu1 O3\n1.0\n3.842897 0.000000 0.000000\n0.000000 3.842897 0.000000\n0.000000 0.000000 3.842897\nTl Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Al16 Cr16 N32\n1.0\n5.140228 0.000000 0.000000\n0.000000 10.679718 0.000000\n0.000000 0.000000 13.232545\nAl Cr N\n16 16 32\ndirect\n0.637484 0.035724 0.185114 Al\n0.137484 0.464276 0.814886 Al\n0.362516 0.535724 0.314886 Al\n0.862516 0.964276 0.685114 Al\n0.362516 0.964276 0.814886 Al\n0.862516 0.535724 0.185114 Al\n0.637484 0.464276 0.685114 Al\n0.137484 0.035724 0.314886 Al\n0.815097 0.288964 0.062865 Al\n0.315097 0.211036 0.937135 Al\n0.184903 0.788964 0.437135 Al\n0.684903 0.711036 0.562865 Al\n0.184903 0.711036 0.937135 Al\n0.684903 0.788964 0.062865 Al\n0.815097 0.211036 0.562865 Al\n0.315097 0.288964 0.437135 Al\n0.671971 0.958374 0.441422 Cr\n0.171971 0.541626 0.558578 Cr\n0.328029 0.458374 0.058578 Cr\n0.828029 0.041626 0.941422 Cr\n0.328029 0.041626 0.558578 Cr\n0.828029 0.458374 0.441422 Cr\n0.671971 0.541626 0.941422 Cr\n0.171971 0.958374 0.058578 Cr\n0.808757 0.287428 0.301089 Cr\n0.308757 0.212572 0.698911 Cr\n0.191243 0.787428 0.198911 Cr\n0.691243 0.712572 0.801089 Cr\n0.191243 0.712572 0.698911 Cr\n0.691243 0.787428 0.301089 Cr\n0.808757 0.212572 0.801089 Cr\n0.308757 0.287428 0.198911 Cr\n0.710638 0.475902 0.306782 N\n0.210638 0.024098 0.693218 N\n0.289362 0.975902 0.193218 N\n0.789362 0.524098 0.806782 N\n0.289362 0.524098 0.693218 N\n0.789362 0.975902 0.306782 N\n0.710638 0.024098 0.806782 N\n0.210638 0.475902 0.193218 N\n0.686989 0.292376 0.445675 N\n0.186989 0.207624 0.554325 N\n0.313011 0.792376 0.054325 N\n0.813011 0.707624 0.945675 N\n0.313011 0.707624 0.554325 N\n0.813011 0.792376 0.445675 N\n0.686989 0.207624 0.945675 N\n0.186989 0.292376 0.054325 N\n0.701000 0.457989 0.070622 N\n0.201000 0.042011 0.929378 N\n0.299000 0.957989 0.429378 N\n0.799000 0.542011 0.570622 N\n0.299000 0.542011 0.929378 N\n0.799000 0.957989 0.070622 N\n0.701000 0.042011 0.570622 N\n0.201000 0.457989 0.429378 N\n0.664688 0.211483 0.178257 N\n0.164688 0.288517 0.821743 N\n0.335312 0.711483 0.321743 N\n0.835312 0.788517 0.678257 N\n0.335312 0.788517 0.821743 N\n0.835312 0.711483 0.178257 N\n0.664688 0.288517 0.678257 N\n0.164688 0.211483 0.321743 N\n",
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"formula_full": "Al16 Cr16 N32",
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"energy": -533.82538179,
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"spacegroup": 61
},
{
"id": "mp-1189894",
"created_at": "2022-09-04T14:41:29.258200Z",
"structure_string": "Y4 Mn2 Co2 O12\n1.0\n5.300788 -0.000088 0.016195\n-0.000092 5.651366 0.000266\n0.012922 0.000347 7.577786\nY Mn Co O\n4 2 2 12\ndirect\n0.979504 0.071313 0.249955 Y\n0.479506 0.428734 0.749971 Y\n0.020496 0.928687 0.750044 Y\n0.520493 0.571266 0.250029 Y\n0.000002 0.499998 0.500001 Mn\n0.500002 0.000001 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.109891 0.461070 0.256204 O\n0.609901 0.038937 0.756199 O\n0.890108 0.538930 0.743797 O\n0.390099 0.961063 0.243800 O\n0.297436 0.686656 0.553316 O\n0.797430 0.813323 0.053319 O\n0.702563 0.313344 0.446684 O\n0.202570 0.186677 0.946680 O\n0.182357 0.208371 0.558362 O\n0.682338 0.291625 0.058344 O\n0.817643 0.791629 0.441638 O\n0.317662 0.708376 0.941655 O\n",
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],
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"density": 5.671759510587622,
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"volume": 227.00422617778014,
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"formula_full": "Y4 Mn2 Co2 O12",
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{
"id": "mp-753998",
"created_at": "2022-09-04T14:41:51.688644Z",
"structure_string": "Li2 Mn3 Fe3 O12\n1.0\n5.109976 0.000000 0.000000\n1.732835 5.808882 0.000000\n1.733325 1.487055 7.647446\nLi Mn Fe O\n2 3 3 12\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.002314 0.662709 0.332904 Mn\n0.997686 0.337291 0.667096 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Fe\n0.502485 0.168171 0.836612 Fe\n0.497515 0.831829 0.163388 Fe\n0.761526 0.638936 0.557945 O\n0.273362 0.787473 0.404251 O\n0.748712 0.527220 0.272966 O\n0.726638 0.212527 0.595749 O\n0.214529 0.694482 0.099990 O\n0.238474 0.361064 0.442055 O\n0.785471 0.305518 0.900010 O\n0.779370 0.960799 0.237667 O\n0.251288 0.472780 0.727034 O\n0.247220 0.140027 0.064142 O\n0.752780 0.859973 0.935858 O\n0.220630 0.039201 0.762333 O\n",
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"formula_full": "Li2 Mn3 Fe3 O12",
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{
"id": "mp-1208224",
"created_at": "2022-09-04T14:42:00.073067Z",
"structure_string": "Th2 Sc1 B6 C3\n1.0\n3.305362 -5.725055 0.000000\n3.305362 5.725055 0.000000\n0.000000 0.000000 3.598730\nTh Sc B C\n2 1 6 3\ndirect\n0.333333 0.666667 0.000000 Th\n0.666667 0.333333 0.000000 Th\n0.000000 0.000000 0.000000 Sc\n0.271599 0.000000 0.500000 B\n0.728401 0.000000 0.500000 B\n0.000000 0.271599 0.500000 B\n0.000000 0.728401 0.500000 B\n0.728401 0.728401 0.500000 B\n0.271599 0.271599 0.500000 B\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-1309309",
"created_at": "2022-09-04T14:45:23.383337Z",
"structure_string": "Li4 V10 O20\n1.0\n4.072929 4.935043 -0.127951\n-6.311424 5.069735 -0.722566\n-1.124878 -3.231547 7.621040\nLi V O\n4 10 20\ndirect\n0.577039 0.361759 0.399755 Li\n0.073498 0.873521 0.395513 Li\n0.424108 0.636875 0.598800 Li\n0.923856 0.128789 0.605423 Li\n0.753573 0.749315 0.997484 V\n0.422063 0.284284 0.685344 V\n0.913338 0.782122 0.684612 V\n0.576830 0.716969 0.313249 V\n0.087518 0.216796 0.313522 V\n0.249315 0.252315 0.004404 V\n0.768484 0.078037 0.897285 V\n0.273149 0.581168 0.891856 V\n0.221986 0.917471 0.103360 V\n0.731897 0.422337 0.109250 V\n0.067646 0.013776 0.868637 O\n0.570017 0.514518 0.868158 O\n0.923896 0.984544 0.136422 O\n0.435578 0.487453 0.133451 O\n0.170755 0.117043 0.509884 O\n0.678049 0.608533 0.503208 O\n0.826799 0.884396 0.489973 O\n0.323075 0.391271 0.494153 O\n0.521919 0.210324 0.939889 O\n0.027470 0.695452 0.935417 O\n0.479957 0.788681 0.062160 O\n0.973075 0.302042 0.060903 O\n0.337291 0.157524 0.223166 O\n0.848584 0.640877 0.216263 O\n0.664237 0.838420 0.775400 O\n0.156759 0.360567 0.786462 O\n0.662928 0.187048 0.680068 O\n0.172392 0.686329 0.691572 O\n0.331675 0.812902 0.316971 O\n0.831242 0.316545 0.307986 O\n",
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"volume": 385.8995661792523,
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"formula_full": "Li4 V10 O20",
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{
"id": "mp-1224014",
"created_at": "2022-09-04T14:48:25.809629Z",
"structure_string": "K4 Mg4 P8 H20 O36\n1.0\n0.000000 0.000000 -6.679299\n0.000000 -7.798609 0.000000\n-15.688359 0.000000 0.000000\nK Mg P H O\n4 4 8 20 36\ndirect\n0.124912 0.245506 0.964534 K\n0.375088 0.245506 0.464534 K\n0.875088 0.745506 0.035466 K\n0.624912 0.745506 0.535466 K\n0.063579 0.250621 0.197159 Mg\n0.436421 0.250621 0.697159 Mg\n0.936421 0.750621 0.802841 Mg\n0.563579 0.750621 0.302841 Mg\n0.859538 0.437987 0.362373 P\n0.631953 0.056325 0.864736 P\n0.140462 0.937987 0.637627 P\n0.368047 0.556325 0.135264 P\n0.131953 0.556325 0.635264 P\n0.359538 0.937987 0.137627 P\n0.868047 0.056325 0.364736 P\n0.640462 0.437987 0.862373 P\n0.395245 0.146669 0.268876 H\n0.105334 0.356771 0.767680 H\n0.604755 0.646669 0.731124 H\n0.894666 0.856771 0.232320 H\n0.605334 0.856771 0.732320 H\n0.895245 0.646669 0.231124 H\n0.394666 0.356771 0.267680 H\n0.104755 0.146669 0.768876 H\n0.730092 0.151004 0.109098 H\n0.771998 0.352520 0.606381 H\n0.269908 0.651004 0.890902 H\n0.228002 0.852520 0.393619 H\n0.271998 0.852520 0.893619 H\n0.230092 0.651004 0.390902 H\n0.728002 0.352520 0.106381 H\n0.769908 0.151004 0.609098 H\n0.004448 0.496447 0.488970 H\n0.995552 0.996447 0.511030 H\n0.504448 0.996447 0.011030 H\n0.495552 0.496447 0.988970 H\n0.933477 0.437680 0.271363 O\n0.563744 0.060856 0.772107 O\n0.066523 0.937680 0.728637 O\n0.436256 0.560856 0.227893 O\n0.063744 0.560856 0.727893 O\n0.433477 0.937680 0.228637 O\n0.936256 0.060856 0.272107 O\n0.566523 0.437680 0.771363 O\n0.778548 0.248816 0.387660 O\n0.721452 0.248816 0.887660 O\n0.221452 0.748816 0.612340 O\n0.278548 0.748816 0.112340 O\n0.045345 0.473895 0.422867 O\n0.454576 0.025422 0.926368 O\n0.954655 0.973895 0.577133 O\n0.545424 0.525422 0.073632 O\n0.954576 0.525422 0.573632 O\n0.545345 0.973895 0.077133 O\n0.045424 0.025422 0.426368 O\n0.454655 0.473895 0.922867 O\n0.686909 0.557470 0.382690 O\n0.809506 0.939228 0.882304 O\n0.313091 0.057470 0.617310 O\n0.190494 0.439228 0.117696 O\n0.309506 0.439228 0.617696 O\n0.186909 0.057470 0.117310 O\n0.690494 0.939228 0.382304 O\n0.813091 0.557470 0.882690 O\n0.818555 0.252193 0.110251 O\n0.681445 0.252193 0.610251 O\n0.181445 0.752193 0.889749 O\n0.318555 0.752193 0.389749 O\n0.317129 0.251591 0.282388 O\n0.182871 0.251591 0.782388 O\n0.682871 0.751591 0.717612 O\n0.817129 0.751591 0.217612 O\n",
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{
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},
{
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"formula_full": "Li2 Nb1 O1 F5",
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{
"id": "mp-530444",
"created_at": "2022-09-04T14:40:21.788141Z",
"structure_string": "Mg10 Mn20 O40\n1.0\n2.933214 23.237775 0.000000\n-2.933214 23.237775 0.000000\n0.000000 0.706952 5.827946\nMg Mn O\n10 20 40\ndirect\n0.400953 0.400953 0.599988 Mg\n0.451662 0.451662 0.047961 Mg\n0.850280 0.850280 0.649067 Mg\n0.198367 0.198367 0.801608 Mg\n0.248786 0.248786 0.249991 Mg\n0.646297 0.646297 0.843240 Mg\n0.799581 0.799581 0.200819 Mg\n0.049634 0.049634 0.440244 Mg\n0.123643 0.123643 0.124314 Mg\n0.526367 0.526367 0.723803 Mg\n0.726271 0.228867 0.526494 Mn\n0.125696 0.625578 0.124648 Mn\n0.228867 0.726271 0.526494 Mn\n0.926358 0.926358 0.325397 Mn\n0.926204 0.926204 0.824953 Mn\n0.524397 0.024052 0.725164 Mn\n0.625578 0.125696 0.124648 Mn\n0.324940 0.324940 0.924997 Mn\n0.324935 0.324935 0.424908 Mn\n0.922434 0.422737 0.322403 Mn\n0.024052 0.524397 0.725164 Mn\n0.600535 0.600535 0.410773 Mn\n0.723248 0.723248 0.524996 Mn\n0.723512 0.723512 0.024508 Mn\n0.323984 0.826345 0.924936 Mn\n0.422737 0.922434 0.322403 Mn\n0.003397 0.003397 0.006554 Mn\n0.123349 0.123349 0.622730 Mn\n0.826345 0.323984 0.924936 Mn\n0.527283 0.527283 0.232494 Mn\n0.477656 0.477656 0.297088 O\n0.479446 0.479446 0.755090 O\n0.150474 0.700762 0.075256 O\n0.152402 0.701695 0.575331 O\n0.876268 0.876268 0.899195 O\n0.876272 0.876272 0.348765 O\n0.976337 0.976337 0.751807 O\n0.975090 0.975090 0.305490 O\n0.549058 0.099443 0.675567 O\n0.550340 0.100802 0.174396 O\n0.700762 0.150474 0.075256 O\n0.701695 0.152402 0.575331 O\n0.274803 0.274803 0.499845 O\n0.274802 0.274802 0.949401 O\n0.374951 0.374951 0.350013 O\n0.374945 0.374945 0.900539 O\n0.947731 0.497396 0.274592 O\n0.948926 0.499521 0.774515 O\n0.099443 0.549058 0.675567 O\n0.100802 0.550340 0.174396 O\n0.672703 0.672703 0.095504 O\n0.673972 0.673972 0.547855 O\n0.773529 0.773529 0.950843 O\n0.773519 0.773519 0.500981 O\n0.352738 0.884086 0.868224 O\n0.350976 0.900187 0.382847 O\n0.497396 0.947731 0.274592 O\n0.499521 0.948926 0.774515 O\n0.073887 0.073887 0.704329 O\n0.077179 0.077179 0.145666 O\n0.172779 0.172779 0.550273 O\n0.170851 0.170851 0.095414 O\n0.754352 0.296181 0.467290 O\n0.763639 0.301217 0.982747 O\n0.884086 0.352738 0.868224 O\n0.900187 0.350976 0.382847 O\n0.576467 0.576467 0.141232 O\n0.572852 0.572852 0.708775 O\n0.296181 0.754352 0.467290 O\n0.301217 0.763639 0.982747 O\n",
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{
"id": "mp-1213985",
"created_at": "2022-09-04T14:45:56.985178Z",
"structure_string": "Ca2 Al2 Si2 O10\n1.0\n4.342860 3.215157 0.000000\n-4.342860 3.215157 0.000000\n0.000000 2.671888 6.502730\nCa Al Si O\n2 2 2 10\ndirect\n0.672782 0.327218 0.750000 Ca\n0.327218 0.672782 0.250000 Ca\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.314601 0.685399 0.750000 Si\n0.685399 0.314601 0.250000 Si\n0.938758 0.061242 0.750000 O\n0.061242 0.938758 0.250000 O\n0.306309 0.886201 0.893550 O\n0.693691 0.113799 0.106450 O\n0.113799 0.693691 0.606450 O\n0.886201 0.306309 0.393550 O\n0.629938 0.759528 0.604550 O\n0.370062 0.240472 0.395450 O\n0.240472 0.370062 0.895450 O\n0.759528 0.629938 0.104550 O\n",
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]
}