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{
"id": "mp-560090",
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"structure_string": "Mn4 Ni12 Te6 Pb2 O36\n1.0\n4.705322 -8.149856 0.000000\n4.705322 8.149856 0.000000\n0.000000 0.000000 8.930882\nMn Ni Te Pb O\n4 12 6 2 36\ndirect\n0.666667 0.333333 0.560510 Mn\n0.333333 0.666667 0.439490 Mn\n0.333333 0.666667 0.060510 Mn\n0.666667 0.333333 0.939490 Mn\n0.988630 0.348693 0.588631 Ni\n0.651307 0.639937 0.911369 Ni\n0.360063 0.011370 0.588631 Ni\n0.348693 0.360063 0.411369 Ni\n0.348693 0.360063 0.088631 Ni\n0.639937 0.988630 0.411369 Ni\n0.011370 0.651307 0.088631 Ni\n0.360063 0.011370 0.911369 Ni\n0.651307 0.639937 0.588631 Ni\n0.639937 0.988630 0.088631 Ni\n0.988630 0.348693 0.911369 Ni\n0.011370 0.651307 0.411369 Ni\n0.362597 0.026114 0.250000 Te\n0.973886 0.336483 0.250000 Te\n0.336483 0.362597 0.750000 Te\n0.026114 0.663517 0.750000 Te\n0.637403 0.973886 0.750000 Te\n0.663517 0.637403 0.250000 Te\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.447637 0.867180 0.250000 O\n0.393444 0.522758 0.586934 O\n0.477242 0.870686 0.586934 O\n0.870686 0.393444 0.413066 O\n0.204958 0.900771 0.408830 O\n0.204958 0.900771 0.091170 O\n0.900771 0.695813 0.908830 O\n0.187741 0.894157 0.750000 O\n0.706416 0.812259 0.750000 O\n0.795042 0.099229 0.591170 O\n0.522758 0.129314 0.413066 O\n0.900771 0.695813 0.591170 O\n0.099229 0.304187 0.091170 O\n0.304187 0.204958 0.591170 O\n0.870686 0.393444 0.086934 O\n0.812259 0.105843 0.250000 O\n0.606556 0.477242 0.413066 O\n0.695813 0.795042 0.408830 O\n0.129314 0.606556 0.586934 O\n0.419543 0.552363 0.250000 O\n0.129314 0.606556 0.913066 O\n0.867180 0.419543 0.750000 O\n0.132820 0.580457 0.250000 O\n0.580457 0.447637 0.750000 O\n0.304187 0.204958 0.908830 O\n0.795042 0.099229 0.908830 O\n0.606556 0.477242 0.086934 O\n0.552363 0.132820 0.750000 O\n0.522758 0.129314 0.086934 O\n0.293584 0.187741 0.250000 O\n0.099229 0.304187 0.408830 O\n0.105843 0.293584 0.750000 O\n0.894157 0.706416 0.250000 O\n0.477242 0.870686 0.913066 O\n0.393444 0.522758 0.913066 O\n0.695813 0.795042 0.091170 O\n",
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"updated_at": "2021-11-28T01:38:14.599000Z",
"spacegroup": 176
},
{
"id": "mp-18726",
"created_at": "2022-09-04T14:48:03.480789Z",
"structure_string": "Cr2 Ni2 O8\n1.0\n-1.952319 4.625519 0.000000\n0.000000 0.000000 6.297156\n5.020585 -0.026477 0.000000\nCr Ni O\n2 2 8\ndirect\n0.643260 0.750000 0.356740 Cr\n0.356740 0.250000 0.643260 Cr\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.272317 0.750000 0.217233 O\n0.727683 0.250000 0.782767 O\n0.217233 0.250000 0.272317 O\n0.782767 0.750000 0.727683 O\n0.757298 0.960078 0.242702 O\n0.242702 0.460078 0.757298 O\n0.242702 0.039922 0.757298 O\n0.757298 0.539922 0.242702 O\n",
"nsites": 12,
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"density": 3.976019028209238,
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"volume": 145.91215581365455,
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"formula_full": "Cr2 Ni2 O8",
"formula_reduced": "CrNiO4",
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"energy": -88.89520507,
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},
{
"id": "mp-753654",
"created_at": "2022-09-04T14:48:03.490131Z",
"structure_string": "Li1 Sn1 P1 O4\n1.0\n-2.632791 2.632791 3.843423\n2.632791 -2.632791 3.843423\n2.632791 2.632791 -3.843423\nLi Sn P O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.750000 0.500000 P\n0.341558 0.769938 0.839599 O\n0.498041 0.658442 0.428381 O\n0.930339 0.501959 0.160401 O\n0.230062 0.069661 0.571619 O\n",
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"formula_full": "Li1 Sn1 P1 O4",
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},
{
"id": "mp-545999",
"created_at": "2022-09-04T14:48:03.497793Z",
"structure_string": "Ag2 Sb2 O6\n1.0\n5.901396 -2.708658 0.000000\n5.901396 2.708658 0.000000\n4.658160 0.000000 4.523810\nAg Sb O\n2 2 6\ndirect\n0.361561 0.361561 0.361561 Ag\n0.638439 0.638439 0.638439 Ag\n0.162896 0.162896 0.162896 Sb\n0.837104 0.837104 0.837104 Sb\n0.440560 0.814871 0.044592 O\n0.955408 0.559440 0.185129 O\n0.185129 0.955408 0.559440 O\n0.814871 0.044592 0.440560 O\n0.044592 0.440560 0.814871 O\n0.559440 0.185129 0.955408 O\n",
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"density": 6.375240475776518,
"density_atomic": 0.0691443528735798,
"volume": 144.62497057834236,
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"formula_full": "Ag2 Sb2 O6",
"formula_reduced": "AgSbO3",
"formula_anonymous": "ABC3",
"energy": -57.90875897,
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"updated_at": "2021-11-28T01:38:26.424000Z",
"spacegroup": 148
},
{
"id": "mp-5159",
"created_at": "2022-09-04T14:48:14.606073Z",
"structure_string": "Li1 Ga2 Pd1\n1.0\n0.000000 3.097214 3.097214\n3.097214 0.000000 3.097214\n3.097214 3.097214 0.000000\nLi Ga Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Li1 Ga2 Pd1",
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{
"id": "mp-863752",
"created_at": "2022-09-04T14:48:03.482636Z",
"structure_string": "K2 Zn1 H4 I4 O14\n1.0\n3.891862 7.007453 0.000000\n-3.891862 7.007453 0.000000\n0.000000 4.920076 6.752495\nK Zn H I O\n2 1 4 4 14\ndirect\n0.975738 0.024262 0.000000 K\n0.499941 0.500059 0.000000 K\n0.041421 0.958579 0.500000 Zn\n0.423106 0.670431 0.374391 H\n0.661013 0.243151 0.471009 H\n0.756849 0.338987 0.528991 H\n0.329569 0.576894 0.625609 H\n0.471332 0.004429 0.016562 I\n0.994865 0.557362 0.483267 I\n0.442638 0.005135 0.516733 I\n0.995571 0.528668 0.983438 I\n0.563881 0.717893 0.135144 O\n0.558471 0.074043 0.131172 O\n0.192584 0.057288 0.168587 O\n0.071078 0.603927 0.219222 O\n0.486829 0.248130 0.413615 O\n0.880556 0.835350 0.465548 O\n0.780470 0.219530 0.500000 O\n0.306927 0.693073 0.500000 O\n0.164650 0.119444 0.534452 O\n0.751870 0.513171 0.586385 O\n0.396073 0.928922 0.780778 O\n0.942712 0.807416 0.831413 O\n0.925957 0.441529 0.868828 O\n0.282107 0.436119 0.864856 O\n",
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"formula_full": "K2 Zn1 H4 I4 O14",
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"spacegroup": 5
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{
"id": "mp-864599",
"created_at": "2022-09-04T14:48:03.491718Z",
"structure_string": "Tb1 Sn1 Au2\n1.0\n0.000000 3.534109 3.534109\n3.534109 0.000000 3.534109\n3.534109 3.534109 0.000000\nTb Sn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"spacegroup": 225
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{
"id": "mp-1182545",
"created_at": "2022-09-04T14:48:03.501812Z",
"structure_string": "Ba2 H32 O20\n1.0\n6.573589 0.000000 0.000000\n-0.507074 6.702108 0.000000\n-0.103480 -0.200693 11.431208\nBa H O\n2 32 20\ndirect\n0.005420 0.012361 0.508906 Ba\n0.990282 0.987691 0.005101 Ba\n0.448978 0.387192 0.434452 H\n0.413160 0.639133 0.953371 H\n0.609199 0.777546 0.632796 H\n0.673579 0.946520 0.733661 H\n0.435799 0.087057 0.650283 H\n0.393967 0.314184 0.625235 H\n0.738396 0.450040 0.618042 H\n0.900042 0.406052 0.523329 H\n0.057472 0.599319 0.654466 H\n0.292641 0.643187 0.629131 H\n0.569961 0.255139 0.094462 H\n0.588911 0.079803 0.002126 H\n0.244983 0.801115 0.234984 H\n0.397297 0.933588 0.149796 H\n0.899700 0.651071 0.194748 H\n0.673673 0.626411 0.131393 H\n0.093554 0.362134 0.236095 H\n0.288421 0.401842 0.146564 H\n0.310738 0.190052 0.294586 H\n0.471412 0.062507 0.363120 H\n0.702746 0.839122 0.284693 H\n0.596753 0.756855 0.398212 H\n0.037539 0.556646 0.375001 H\n0.259563 0.646966 0.405332 H\n0.792427 0.355294 0.359667 H\n0.250963 0.776607 0.800974 H\n0.435356 0.913759 0.865380 H\n0.631562 0.172066 0.837623 H\n0.203885 0.254987 0.786512 H\n0.272991 0.369403 0.902940 H\n0.742761 0.564816 0.911123 H\n0.963631 0.505231 0.873719 H\n0.494401 0.528413 0.588960 O\n0.508996 0.487425 0.090872 O\n0.484173 0.530905 0.459307 O\n0.483956 0.511686 0.963257 O\n0.665358 0.917881 0.644922 O\n0.325935 0.180204 0.650414 O\n0.880367 0.406947 0.611276 O\n0.168803 0.710029 0.657739 O\n0.597113 0.108558 0.088826 O\n0.264478 0.853376 0.155803 O\n0.791248 0.729700 0.167223 O\n0.176296 0.302442 0.175159 O\n0.366282 0.161105 0.373702 O\n0.655440 0.883242 0.364428 O\n0.131062 0.691394 0.372095 O\n0.934738 0.352188 0.383865 O\n0.304546 0.824668 0.879428 O\n0.652116 0.036562 0.861997 O\n0.151634 0.298931 0.863349 O\n0.883449 0.618647 0.893891 O\n",
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"volume": 503.62362689408326,
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"formula_full": "Ba2 H32 O20",
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"energy": -284.69475531,
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{
"id": "mp-1028023",
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"structure_string": "Y1 Mg14 W1\n1.0\n6.398756 0.000000 -0.000000\n-3.199378 5.541485 0.000000\n-0.000000 0.000000 10.173578\nY Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.177021 0.838510 0.125000 Mg\n0.162158 0.831079 0.625000 Mg\n0.661490 0.322979 0.125000 Mg\n0.668921 0.337842 0.625000 Mg\n0.661490 0.838510 0.125000 Mg\n0.668921 0.831079 0.625000 Mg\n0.328895 0.171105 0.392002 Mg\n0.328895 0.171105 0.857998 Mg\n0.328895 0.657792 0.392002 Mg\n0.328895 0.657792 0.857998 Mg\n0.842208 0.171105 0.392002 Mg\n0.842208 0.171105 0.857998 Mg\n0.833333 0.666667 0.367207 Mg\n0.833333 0.666667 0.882793 Mg\n0.166667 0.333333 0.625000 W\n",
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{
"id": "mp-1094400",
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"structure_string": "Mg6 Ti6\n1.0\n4.866373 0.000000 0.000000\n0.000000 5.243211 0.000000\n0.000000 0.000000 9.174152\nMg Ti\n6 6\ndirect\n0.000000 0.998749 0.911789 Mg\n0.000000 0.007321 0.583919 Mg\n0.500000 0.334530 0.908752 Mg\n0.000000 0.507321 0.416081 Mg\n0.000000 0.498749 0.088211 Mg\n0.500000 0.834530 0.091248 Mg\n0.000000 0.012996 0.264352 Ti\n0.500000 0.331427 0.572827 Ti\n0.500000 0.315036 0.267008 Ti\n0.000000 0.512996 0.735648 Ti\n0.500000 0.815036 0.732992 Ti\n0.500000 0.831427 0.427173 Ti\n",
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},
{
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"structure_string": "Yb4 Pd4\n1.0\n4.408516 0.000000 0.000000\n0.000000 5.633647 0.000000\n0.000000 0.000000 7.163402\nYb Pd\n4 4\ndirect\n0.250000 0.364995 0.680012 Yb\n0.250000 0.135005 0.180012 Yb\n0.750000 0.635005 0.319988 Yb\n0.750000 0.864995 0.819988 Yb\n0.250000 0.855064 0.541104 Pd\n0.250000 0.644936 0.041104 Pd\n0.750000 0.144936 0.458896 Pd\n0.750000 0.355064 0.958896 Pd\n",
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"elements": [
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],
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"density": 10.433436264859829,
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"formula_full": "Yb4 Pd4",
"formula_reduced": "YbPd",
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},
{
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"structure_string": "W2 C12 N8\n1.0\n-3.814186 0.000000 1.038191\n-0.396689 0.000000 -8.293461\n0.000000 -13.457769 0.000000\nW C N\n2 12 8\ndirect\n0.949133 0.959563 0.750000 W\n0.050867 0.040437 0.250000 W\n0.381738 0.748693 0.492116 C\n0.618262 0.251307 0.992116 C\n0.618262 0.251307 0.507884 C\n0.381738 0.748693 0.007884 C\n0.533836 0.473778 0.750000 C\n0.466164 0.526222 0.250000 C\n0.051470 0.856189 0.625047 C\n0.948530 0.143811 0.125047 C\n0.948530 0.143811 0.374953 C\n0.051470 0.856189 0.874953 C\n0.143958 0.195043 0.750000 C\n0.856042 0.804957 0.250000 C\n0.218228 0.800576 0.556689 N\n0.781772 0.199424 0.056689 N\n0.781772 0.199424 0.443311 N\n0.218228 0.800576 0.943311 N\n0.342183 0.338116 0.750000 N\n0.657817 0.661884 0.250000 N\n0.474005 0.955576 0.750000 N\n0.525995 0.044424 0.250000 N\n",
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"elements": [
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"updated_at": "2021-11-28T01:38:19.654000Z",
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}
]
}