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{
"id": "mp-734296",
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"structure_string": "K5 Au5 C10 I2 N10 O2\n1.0\n12.293123 0.000000 0.000000\n-0.614997 7.359918 0.000000\n-1.446975 -3.800742 8.926702\nK Au C I N O\n5 5 10 2 10 2\ndirect\n0.500000 0.000000 0.000000 K\n0.589602 0.662720 0.985888 K\n0.410398 0.337280 0.014112 K\n0.454978 0.806997 0.453392 K\n0.545022 0.193003 0.546608 K\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.020157 0.751192 0.737503 Au\n0.979843 0.248808 0.262497 Au\n0.212649 0.992923 0.160340 C\n0.787351 0.007077 0.839660 C\n0.793220 0.914571 0.351001 C\n0.206780 0.085429 0.648999 C\n0.230411 0.545759 0.123947 C\n0.769589 0.454241 0.876053 C\n0.805850 0.720529 0.697743 C\n0.194150 0.279471 0.302257 C\n0.233152 0.774906 0.770906 C\n0.766848 0.225094 0.229094 C\n0.994172 0.647334 0.282746 I\n0.005828 0.352666 0.717254 I\n0.338567 0.989514 0.253290 N\n0.661433 0.010486 0.746710 N\n0.671181 0.863154 0.262263 N\n0.328819 0.136846 0.737737 N\n0.344736 0.611026 0.122416 N\n0.655264 0.388974 0.877584 N\n0.678995 0.705050 0.673359 N\n0.321005 0.294950 0.326641 N\n0.356903 0.784009 0.780652 N\n0.643097 0.215991 0.219348 N\n0.662135 0.489266 0.730219 O\n0.337865 0.510734 0.269781 O\n",
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},
{
"id": "mp-542129",
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"structure_string": "Cs4 Al4 B4 P8 H4 O36\n1.0\n8.816717 0.000000 0.000000\n0.000000 9.361546 0.000000\n0.000000 2.413618 9.287646\nCs Al B P H O\n4 4 4 8 4 36\ndirect\n0.617742 0.304588 0.556539 Cs\n0.117742 0.695412 0.943461 Cs\n0.382258 0.695412 0.443461 Cs\n0.882258 0.304588 0.056539 Cs\n0.153504 0.302897 0.427673 Al\n0.653504 0.697103 0.072327 Al\n0.846496 0.697103 0.572327 Al\n0.346496 0.302897 0.927673 Al\n0.966815 0.156318 0.701319 B\n0.466815 0.843682 0.798681 B\n0.033185 0.843682 0.298681 B\n0.533185 0.156318 0.201319 B\n0.073895 0.428457 0.700584 P\n0.573895 0.571543 0.799416 P\n0.926105 0.571543 0.299416 P\n0.426105 0.428457 0.200584 P\n0.772251 0.910973 0.782640 P\n0.272251 0.089027 0.717360 P\n0.227749 0.089027 0.217360 P\n0.727749 0.910973 0.282640 P\n0.945044 0.105769 0.502301 H\n0.445044 0.894231 0.997699 H\n0.054956 0.894231 0.497699 H\n0.554956 0.105769 0.002301 H\n0.951144 0.299274 0.736353 O\n0.451144 0.700726 0.763647 O\n0.048856 0.700726 0.263647 O\n0.548856 0.299274 0.236353 O\n0.101771 0.070915 0.767896 O\n0.601771 0.929085 0.732104 O\n0.898229 0.929085 0.232104 O\n0.398229 0.070915 0.267896 O\n0.181360 0.405023 0.830351 O\n0.681360 0.594977 0.669649 O\n0.818640 0.594977 0.169649 O\n0.318640 0.405023 0.330351 O\n0.827578 0.075147 0.755861 O\n0.327578 0.924853 0.744139 O\n0.172422 0.924853 0.244139 O\n0.672422 0.075147 0.255861 O\n0.782086 0.836974 0.943109 O\n0.282086 0.163026 0.556891 O\n0.217914 0.163026 0.056891 O\n0.717914 0.836974 0.443109 O\n0.866458 0.834661 0.688526 O\n0.366458 0.165339 0.811474 O\n0.133542 0.165339 0.311474 O\n0.633542 0.834661 0.188526 O\n0.989964 0.573759 0.690565 O\n0.489964 0.426241 0.809435 O\n0.010036 0.426241 0.309435 O\n0.510036 0.573759 0.190565 O\n0.155742 0.421674 0.561372 O\n0.655742 0.578326 0.938628 O\n0.844258 0.578326 0.438628 O\n0.344258 0.421674 0.061372 O\n0.974680 0.188910 0.539940 O\n0.474680 0.811090 0.960060 O\n0.025320 0.811090 0.460060 O\n0.525320 0.188910 0.039940 O\n",
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"formula_full": "Cs4 Al4 B4 P8 H4 O36",
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"updated_at": "2021-11-28T01:34:42.529000Z",
"spacegroup": 14
},
{
"id": "mp-1234159",
"created_at": "2022-09-04T14:39:41.050425Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n9.595581 0.169831 -0.596074\n4.630609 -7.080679 0.068274\n5.189103 -1.975782 -7.152457\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.120811 0.625281 0.725712 Mg\n0.872461 0.635806 0.647606 Mn\n0.423494 0.868194 0.877430 Mn\n0.974125 0.365660 0.388304 Mn\n0.572318 0.142390 0.123820 V\n0.002823 0.000318 0.990358 Cr\n0.520956 0.485022 0.493299 Cr\n0.260350 0.255732 0.569305 P\n0.290883 0.926055 0.287581 P\n0.278059 0.538590 0.965068 P\n0.749078 0.452964 0.030241 P\n0.730998 0.053003 0.722796 P\n0.732763 0.766601 0.404994 P\n0.127623 0.087613 0.381451 O\n0.091533 0.504612 0.089280 O\n0.074773 0.361153 0.561908 O\n0.228835 0.089341 0.758078 O\n0.422416 0.181751 0.383775 O\n0.312396 0.392500 0.583397 O\n0.270571 0.898154 0.145846 O\n0.313050 0.736441 0.447366 O\n0.629206 0.609095 0.929662 O\n0.345097 0.547142 0.755487 O\n0.774753 0.253236 0.028011 O\n0.540519 0.036234 0.808020 O\n0.477484 0.969279 0.176177 O\n0.244582 0.742979 0.965133 O\n0.666145 0.451996 0.235686 O\n0.427129 0.385783 0.027024 O\n0.735826 0.239226 0.553981 O\n0.746246 0.088053 0.866292 O\n0.694513 0.604721 0.414872 O\n0.597101 0.834785 0.592299 O\n0.754192 0.925314 0.210713 O\n0.932968 0.680803 0.374547 O\n0.942826 0.479804 0.894421 O\n0.894532 0.862942 0.668629 O\n",
"nsites": 37,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1848019303338457,
"density_atomic": 0.0776507049545532,
"volume": 476.4927764874133,
"volume_molar": 7.755423165217355,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.06229617,
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"updated_at": "2021-11-28T01:34:34.691000Z",
"spacegroup": 1
},
{
"id": "mp-1198264",
"created_at": "2022-09-04T14:39:28.946840Z",
"structure_string": "Cu2 H28 C4 N20 Cl4 O12\n1.0\n7.986045 0.000000 0.000000\n0.000000 13.140103 0.000000\n-3.401840 0.000000 7.182003\nCu H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.263778 0.445733 0.086375 H\n0.736222 0.945733 0.413625 H\n0.736222 0.554267 0.913625 H\n0.263778 0.054267 0.586375 H\n0.257548 0.629824 0.646784 H\n0.742452 0.129824 0.853216 H\n0.742452 0.370176 0.353216 H\n0.257548 0.870176 0.146784 H\n0.087880 0.679863 0.461246 H\n0.912120 0.179863 0.038754 H\n0.912120 0.320137 0.538754 H\n0.087880 0.820137 0.961246 H\n0.414571 0.548829 0.189379 H\n0.585429 0.048829 0.310621 H\n0.585429 0.451171 0.810621 H\n0.414571 0.951171 0.689379 H\n0.347122 0.657047 0.390660 H\n0.652878 0.157047 0.109340 H\n0.652878 0.342953 0.609340 H\n0.347122 0.842953 0.890660 H\n0.458803 0.206681 0.535276 H\n0.541197 0.706681 0.964724 H\n0.541197 0.793319 0.464724 H\n0.458803 0.293319 0.035276 H\n0.439014 0.283065 0.680260 H\n0.560986 0.783065 0.819740 H\n0.560986 0.716935 0.319740 H\n0.439014 0.216935 0.180260 H\n0.219082 0.517372 0.288595 C\n0.780918 0.017372 0.211405 C\n0.780918 0.482628 0.711405 C\n0.219082 0.982628 0.788595 C\n0.167085 0.615425 0.511233 N\n0.832915 0.115425 0.988767 N\n0.832915 0.384575 0.488767 N\n0.167085 0.884575 0.011233 N\n0.267644 0.596661 0.406025 N\n0.732356 0.096661 0.093975 N\n0.732356 0.403339 0.593975 N\n0.267644 0.903339 0.906025 N\n0.302273 0.505159 0.177053 N\n0.697727 0.005159 0.322947 N\n0.697727 0.494841 0.822947 N\n0.302273 0.994841 0.677053 N\n0.086605 0.455488 0.302025 N\n0.913395 0.955488 0.197975 N\n0.913395 0.544512 0.697975 N\n0.086605 0.044512 0.802025 N\n0.026705 0.371725 0.192526 N\n0.973295 0.871725 0.307474 N\n0.973295 0.628275 0.807474 N\n0.026705 0.128275 0.692526 N\n0.681120 0.606557 0.211625 Cl\n0.318880 0.106557 0.288375 Cl\n0.318880 0.393443 0.788375 Cl\n0.681120 0.893443 0.711625 Cl\n0.914634 0.316477 0.220691 O\n0.085366 0.816477 0.279309 O\n0.085366 0.683523 0.779309 O\n0.914634 0.183523 0.720691 O\n0.078994 0.351463 0.068743 O\n0.921006 0.851463 0.431257 O\n0.921006 0.648537 0.931257 O\n0.078994 0.148537 0.568743 O\n0.530504 0.247430 0.647586 O\n0.469496 0.747430 0.852414 O\n0.469496 0.752570 0.352414 O\n0.530504 0.252570 0.147586 O\n",
"nsites": 70,
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"elements": [
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"chemical_system": "C-Cl-Cu-H-N-O",
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"density_atomic": 0.09287994194580426,
"volume": 753.6611084538062,
"volume_molar": 6.483790400637782,
"formula_full": "Cu2 H28 C4 N20 Cl4 O12",
"formula_reduced": "CuH14C2N10(ClO3)2",
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"energy": -415.39212014,
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"updated_at": "2021-11-28T01:34:37.540000Z",
"spacegroup": 14
},
{
"id": "mp-1205072",
"created_at": "2022-09-04T14:39:41.628668Z",
"structure_string": "K2 Na6 Al24 Si24 H16 O96\n1.0\n0.000022 -9.003010 -0.000055\n-10.360489 -0.000027 0.758976\n0.031469 0.000121 -19.624193\nK Na Al Si H O\n2 6 24 24 16 96\ndirect\n0.603491 0.750008 0.249991 K\n0.396503 0.250007 0.749989 K\n0.878630 0.001505 0.749359 Na\n0.121371 0.998518 0.250631 Na\n0.423370 0.749999 0.749989 Na\n0.878622 0.498516 0.750631 Na\n0.121372 0.501503 0.249361 Na\n0.576626 0.250001 0.249990 Na\n0.415661 0.627141 0.000967 Al\n0.415685 0.872858 0.499016 Al\n0.584885 0.873938 0.999222 Al\n0.584910 0.626069 0.500762 Al\n0.741309 0.773947 0.859196 Al\n0.914334 0.875801 0.998265 Al\n0.741330 0.726062 0.640783 Al\n0.914359 0.624224 0.501709 Al\n0.259447 0.727476 0.140520 Al\n0.085697 0.624917 0.000977 Al\n0.259468 0.772531 0.359459 Al\n0.085737 0.875106 0.498998 Al\n0.415081 0.126070 0.000762 Al\n0.415107 0.373936 0.499223 Al\n0.584309 0.372858 0.999015 Al\n0.584335 0.127141 0.500969 Al\n0.740528 0.272529 0.859458 Al\n0.914254 0.375109 0.998996 Al\n0.740547 0.227474 0.640521 Al\n0.914291 0.124914 0.500976 Al\n0.258664 0.226062 0.140783 Al\n0.085632 0.124226 0.001708 Al\n0.258687 0.273947 0.359198 Al\n0.085657 0.375800 0.498268 Al\n0.243608 0.533326 0.860789 Si\n0.571153 0.515999 0.859609 Si\n0.243627 0.966689 0.639187 Si\n0.571173 0.984002 0.640377 Si\n0.757032 0.969911 0.138606 Si\n0.429352 0.986764 0.140534 Si\n0.757051 0.530103 0.361374 Si\n0.429375 0.513243 0.359449 Si\n0.069821 0.776701 0.858953 Si\n0.069837 0.723315 0.641023 Si\n0.929507 0.723175 0.139566 Si\n0.929527 0.776835 0.360407 Si\n0.242945 0.030105 0.861376 Si\n0.570622 0.013241 0.859449 Si\n0.242959 0.469911 0.638605 Si\n0.570640 0.486761 0.640535 Si\n0.756364 0.466689 0.139186 Si\n0.428820 0.484006 0.140375 Si\n0.756387 0.033324 0.360790 Si\n0.428842 0.016001 0.359611 Si\n0.070469 0.276838 0.860407 Si\n0.070483 0.223175 0.639567 Si\n0.930153 0.223314 0.141021 Si\n0.930176 0.276699 0.358954 Si\n0.854616 0.563886 0.929168 H\n0.854681 0.936158 0.570823 H\n0.148298 0.932265 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},
{
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"formula_full": "Ca8 Y8 Si16 H8 C4 O64",
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},
{
"id": "mp-1233619",
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"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.485610 0.379626 -0.875580\n-1.177751 7.130441 -2.811579\n0.532385 -0.169126 10.086412\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.223838 0.859982 0.074512 Sr\n0.788711 0.193582 0.967021 Sr\n0.226497 0.696640 0.737336 Mg\n0.001229 0.300446 0.596328 Zn\n0.910721 0.630587 0.335843 Zn\n0.540225 0.828619 0.494197 Sn\n0.408290 0.204262 0.495675 Sn\n0.360098 0.397492 0.236678 P\n0.690291 0.616405 0.769057 P\n0.783372 0.957407 0.255828 P\n0.212073 0.048778 0.749412 P\n0.952996 0.639343 0.843423 O\n0.629821 0.437781 0.217532 O\n0.629704 0.774770 0.716184 O\n0.989341 0.157942 0.733363 O\n0.484114 0.608075 0.857383 O\n0.197789 0.854567 0.610258 O\n0.803663 0.135223 0.399527 O\n0.187177 0.977001 0.872901 O\n0.345544 0.226301 0.282961 O\n0.805885 0.004182 0.122151 O\n0.186599 0.359358 0.100117 O\n0.272096 0.573865 0.363325 O\n0.686761 0.425291 0.629105 O\n0.543616 0.843510 0.241722 O\n0.995576 0.830427 0.265323 O\n0.453497 0.158907 0.770338 O\n",
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{
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"structure_string": "K2 Zr1 Cd1 H16 C8 O24\n1.0\n-5.705862 5.705862 4.500345\n5.705862 -5.705862 4.500345\n5.705862 5.705862 -4.500345\nK Zr Cd H C O\n2 1 1 16 8 24\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Cd\n0.392768 0.226924 0.655770 H\n0.571154 0.736998 0.344230 H\n0.263002 0.607232 0.834156 H\n0.773076 0.428846 0.165844 H\n0.468474 0.382887 0.589995 H\n0.792891 0.878478 0.410005 H\n0.121522 0.531526 0.914413 H\n0.617113 0.207109 0.085587 H\n0.633908 0.550085 0.427143 H\n0.122941 0.206765 0.572857 H\n0.793235 0.366092 0.916176 H\n0.449915 0.877059 0.083824 H\n0.483948 0.327706 0.332750 H\n0.994956 0.151198 0.667250 H\n0.848802 0.516052 0.843758 H\n0.672294 0.005044 0.156242 H\n0.559059 0.794533 0.775947 C\n0.018586 0.783112 0.224053 C\n0.216888 0.440941 0.235474 C\n0.205467 0.981414 0.764526 C\n0.672121 0.947723 0.722416 C\n0.225307 0.949705 0.277584 C\n0.050295 0.327879 0.275602 C\n0.052277 0.774693 0.724398 C\n0.377409 0.694060 0.694284 O\n0.999777 0.683126 0.305716 O\n0.316874 0.622591 0.316651 O\n0.305940 0.000223 0.683349 O\n0.643808 0.778507 0.889511 O\n0.888996 0.754297 0.110489 O\n0.245703 0.356192 0.134699 O\n0.221493 0.111004 0.865301 O\n0.849430 0.053152 0.792039 O\n0.261114 0.057392 0.207961 O\n0.942608 0.150570 0.203722 O\n0.946848 0.738886 0.796278 O\n0.569486 0.952995 0.607175 O\n0.345820 0.962311 0.392825 O\n0.037689 0.430514 0.383509 O\n0.047005 0.654180 0.616491 O\n0.391168 0.330680 0.648088 O\n0.682592 0.743080 0.351912 O\n0.256920 0.608832 0.939512 O\n0.669320 0.317408 0.060488 O\n0.584452 0.432569 0.441306 O\n0.991262 0.143146 0.558694 O\n0.856854 0.415548 0.848117 O\n0.567431 0.008738 0.151883 O\n",
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}
]
}