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{
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{
"id": "mp-1217865",
"created_at": "2022-09-04T14:48:24.953806Z",
"structure_string": "Ta19 Ni18 Mo2\n1.0\n2.458511 -4.258265 0.000000\n2.458511 4.258265 0.000000\n0.000000 0.000000 27.070509\nTa Ni Mo\n19 18 2\ndirect\n0.666667 0.333333 0.320948 Ta\n0.000000 0.000000 0.654311 Ta\n0.333333 0.666667 0.987629 Ta\n0.666667 0.333333 0.012371 Ta\n0.000000 0.000000 0.345689 Ta\n0.333333 0.666667 0.679052 Ta\n0.666667 0.333333 0.215914 Ta\n0.000000 0.000000 0.549050 Ta\n0.333333 0.666667 0.882254 Ta\n0.666667 0.333333 0.117746 Ta\n0.000000 0.000000 0.450950 Ta\n0.333333 0.666667 0.784086 Ta\n0.333333 0.666667 0.169120 Ta\n0.666667 0.333333 0.502769 Ta\n0.000000 0.000000 0.835524 Ta\n0.000000 0.000000 0.164476 Ta\n0.333333 0.666667 0.497231 Ta\n0.666667 0.333333 0.830880 Ta\n0.000000 0.000000 0.000000 Ta\n0.169441 0.830559 0.078205 Ni\n0.501532 0.498468 0.411252 Ni\n0.834832 0.165168 0.744467 Ni\n0.661118 0.830559 0.078205 Ni\n0.996936 0.498468 0.411252 Ni\n0.330336 0.165168 0.744467 Ni\n0.169441 0.338882 0.078205 Ni\n0.501532 0.003064 0.411252 Ni\n0.834832 0.669664 0.744467 Ni\n0.165168 0.834832 0.255533 Ni\n0.498468 0.501532 0.588748 Ni\n0.830559 0.169441 0.921795 Ni\n0.669664 0.834832 0.255533 Ni\n0.003064 0.501532 0.588748 Ni\n0.338882 0.169441 0.921795 Ni\n0.165168 0.330336 0.255533 Ni\n0.498468 0.996936 0.588748 Ni\n0.830559 0.661118 0.921795 Ni\n0.333333 0.666667 0.333384 Mo\n0.666667 0.333333 0.666616 Mo\n",
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},
{
"id": "mp-734925",
"created_at": "2022-09-04T14:48:24.959318Z",
"structure_string": "Ba6 Co4 N24 O48\n1.0\n10.914835 0.000000 0.000000\n0.000000 10.914835 0.000000\n0.000000 0.000000 10.914835\nBa Co N O\n6 4 24 48\ndirect\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.750000 0.750000 0.250000 Co\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.753217 0.566374 0.246783 N\n0.753217 0.753217 0.433626 N\n0.566374 0.753217 0.246783 N\n0.753217 0.433626 0.753217 N\n0.753217 0.246783 0.566374 N\n0.566374 0.246783 0.753217 N\n0.246783 0.566374 0.753217 N\n0.246783 0.753217 0.566374 N\n0.433626 0.753217 0.753217 N\n0.246783 0.433626 0.246783 N\n0.246783 0.246783 0.433626 N\n0.433626 0.246783 0.246783 N\n0.746783 0.933626 0.253217 N\n0.746783 0.746783 0.066374 N\n0.933626 0.746783 0.253217 N\n0.746783 0.066374 0.746783 N\n0.746783 0.253217 0.933626 N\n0.933626 0.253217 0.746783 N\n0.253217 0.933626 0.746783 N\n0.253217 0.746783 0.933626 N\n0.066374 0.746783 0.746783 N\n0.253217 0.066374 0.253217 N\n0.253217 0.253217 0.066374 N\n0.066374 0.253217 0.253217 N\n0.826538 0.508314 0.312103 O\n0.687897 0.508314 0.173462 O\n0.687897 0.826538 0.491686 O\n0.826538 0.687897 0.491686 O\n0.508314 0.687897 0.173462 O\n0.508314 0.826538 0.312103 O\n0.826538 0.491686 0.687897 O\n0.687897 0.491686 0.826538 O\n0.687897 0.173462 0.508314 O\n0.826538 0.312103 0.508314 O\n0.508314 0.312103 0.826538 O\n0.508314 0.173462 0.687897 O\n0.173462 0.508314 0.687897 O\n0.312103 0.508314 0.826538 O\n0.312103 0.826538 0.508314 O\n0.173462 0.687897 0.508314 O\n0.491686 0.687897 0.826538 O\n0.491686 0.826538 0.687897 O\n0.173462 0.491686 0.312103 O\n0.312103 0.491686 0.173462 O\n0.312103 0.173462 0.491686 O\n0.173462 0.312103 0.491686 O\n0.491686 0.312103 0.173462 O\n0.491686 0.173462 0.312103 O\n0.673462 0.991686 0.187897 O\n0.812103 0.991686 0.326538 O\n0.812103 0.673462 0.008314 O\n0.673462 0.812103 0.008314 O\n0.991686 0.812103 0.326538 O\n0.991686 0.673462 0.187897 O\n0.673462 0.008314 0.812103 O\n0.812103 0.008314 0.673462 O\n0.812103 0.326538 0.991686 O\n0.673462 0.187897 0.991686 O\n0.991686 0.187897 0.673462 O\n0.991686 0.326538 0.812103 O\n0.326538 0.991686 0.812103 O\n0.187897 0.991686 0.673462 O\n0.187897 0.673462 0.991686 O\n0.326538 0.812103 0.991686 O\n0.008314 0.812103 0.673462 O\n0.008314 0.673462 0.812103 O\n0.326538 0.008314 0.187897 O\n0.187897 0.008314 0.326538 O\n0.187897 0.326538 0.008314 O\n0.326538 0.187897 0.008314 O\n0.008314 0.187897 0.326538 O\n0.008314 0.326538 0.187897 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
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"Co",
"N",
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],
"chemical_system": "Ba-Co-N-O",
"density": 2.763249272389228,
"density_atomic": 0.0630612140996696,
"volume": 1300.323838840103,
"volume_molar": 9.549674623266652,
"formula_full": "Ba6 Co4 N24 O48",
"formula_reduced": "Ba3Co2(NO2)12",
"formula_anonymous": "A2B3C12D24",
"energy": -568.6991596500001,
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"updated_at": "2021-11-28T01:39:01.911000Z",
"spacegroup": 224
},
{
"id": "mp-1174457",
"created_at": "2022-09-04T14:48:24.968940Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.995943 0.000000 0.000000\n-1.172488 5.159392 0.000000\n-2.066690 -1.460881 9.886142\nLi Mn Co O\n8 2 4 14\ndirect\n0.500000 0.000000 0.500000 Li\n0.074329 0.144222 0.644384 Li\n0.642848 0.284148 0.788872 Li\n0.357152 0.715852 0.211128 Li\n0.925671 0.855778 0.355616 Li\n0.215513 0.431299 0.929450 Li\n0.784487 0.568701 0.070550 Li\n0.500000 0.000000 0.000000 Li\n0.788091 0.575805 0.574491 Mn\n0.211909 0.424195 0.425509 Mn\n0.358583 0.719691 0.717668 Co\n0.936213 0.871819 0.863807 Co\n0.063787 0.128181 0.136193 Co\n0.641417 0.280309 0.282332 Co\n0.567436 0.636008 0.401790 O\n0.142965 0.778730 0.547611 O\n0.705185 0.919925 0.691405 O\n0.409680 0.345145 0.120802 O\n0.986788 0.486813 0.256034 O\n0.253140 0.051247 0.824112 O\n0.875091 0.198999 0.971342 O\n0.432564 0.363992 0.598210 O\n0.013212 0.513187 0.743966 O\n0.590320 0.654855 0.879198 O\n0.294815 0.080075 0.308595 O\n0.857035 0.221270 0.452389 O\n0.124909 0.801001 0.028658 O\n0.746860 0.948753 0.175888 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.07357325734145,
"density_atomic": 0.10987912351681352,
"volume": 254.82547643106642,
"volume_molar": 5.480696029649802,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.89305032,
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"updated_at": "2021-11-28T01:39:30.335000Z",
"spacegroup": 2
},
{
"id": "mp-1227266",
"created_at": "2022-09-04T14:48:24.973232Z",
"structure_string": "Ca2 La2 Ga6 S14\n1.0\n0.017043 0.000000 6.255510\n9.657177 0.000000 0.026259\n0.000000 9.664085 0.000000\nCa La Ga S\n2 2 6 14\ndirect\n0.513729 0.341771 0.844532 Ca\n0.486271 0.158229 0.344532 Ca\n0.513574 0.652751 0.155693 La\n0.486426 0.847249 0.655693 La\n0.000261 0.496753 0.499820 Ga\n0.999739 0.003247 0.999820 Ga\n0.956627 0.850845 0.350336 Ga\n0.043373 0.649155 0.850336 Ga\n0.958941 0.150608 0.650226 Ga\n0.041059 0.349392 0.150226 Ga\n0.313263 0.138839 0.642091 S\n0.686737 0.361161 0.142091 S\n0.311936 0.855676 0.358472 S\n0.688064 0.644324 0.858472 S\n0.207996 0.497632 0.997641 S\n0.792004 0.002368 0.497640 S\n0.238681 0.420802 0.339156 S\n0.761319 0.079198 0.839156 S\n0.234995 0.584521 0.657648 S\n0.765005 0.915479 0.157648 S\n0.762026 0.659879 0.420452 S\n0.237974 0.840121 0.920452 S\n0.764535 0.341499 0.583932 S\n0.235465 0.158501 0.083932 S\n",
"nsites": 24,
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"elements": [
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"La",
"Ga",
"S"
],
"chemical_system": "Ca-Ga-La-S",
"density": 3.4849049996016923,
"density_atomic": 0.041109368353111964,
"volume": 583.8085322510972,
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"formula_full": "Ca2 La2 Ga6 S14",
"formula_reduced": "CaLaGa3S7",
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"spacegroup": 4
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{
"id": "mp-27734",
"created_at": "2022-09-04T14:48:24.975850Z",
"structure_string": "Cr2 Br6\n1.0\n7.077419 -3.223032 0.000000\n7.077419 3.223032 0.000000\n5.609662 0.000000 5.386046\nCr Br\n2 6\ndirect\n0.666572 0.666572 0.666572 Cr\n0.333428 0.333428 0.333428 Cr\n0.930112 0.571297 0.288234 Br\n0.571297 0.288234 0.930112 Br\n0.288234 0.930112 0.571297 Br\n0.428703 0.711766 0.069888 Br\n0.711766 0.069888 0.428703 Br\n0.069888 0.428703 0.711766 Br\n",
"nsites": 8,
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{
"id": "mp-1193106",
"created_at": "2022-09-04T14:48:24.987082Z",
"structure_string": "Li8 Mg4 H8 N8\n1.0\n5.136781 0.000000 0.000000\n0.000000 5.236011 0.000000\n0.000000 0.000000 9.767938\nLi Mg H N\n8 4 8 8\ndirect\n0.000000 0.250000 0.745746 Li\n0.500000 0.750000 0.754254 Li\n0.000000 0.750000 0.254254 Li\n0.500000 0.250000 0.245746 Li\n0.500000 0.250000 0.488124 Li\n0.000000 0.750000 0.011876 Li\n0.500000 0.750000 0.511876 Li\n0.000000 0.250000 0.988124 Li\n0.500000 0.250000 0.761334 Mg\n0.000000 0.750000 0.738666 Mg\n0.500000 0.750000 0.238666 Mg\n0.000000 0.250000 0.261334 Mg\n0.833162 0.449894 0.556922 H\n0.666838 0.949894 0.943078 H\n0.833162 0.949894 0.443078 H\n0.666838 0.449894 0.056922 H\n0.333162 0.050106 0.056922 H\n0.166838 0.550106 0.443078 H\n0.333162 0.550106 0.943078 H\n0.166838 0.050106 0.556922 H\n0.728105 0.502753 0.642653 N\n0.771895 0.002753 0.857347 N\n0.728105 0.002753 0.357347 N\n0.771895 0.502753 0.142653 N\n0.228105 0.997247 0.142653 N\n0.271895 0.497247 0.357347 N\n0.228105 0.497247 0.857347 N\n0.271895 0.997247 0.642653 N\n",
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"formula_full": "Li8 Mg4 H8 N8",
"formula_reduced": "Li2Mg(HN)2",
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"energy": -134.80582816,
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"spacegroup": 60
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{
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{
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{
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]
}