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{
"id": "mp-1032519",
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"structure_string": "K1 Mg6 Fe1 O8\n1.0\n8.585645 0.000000 0.000000\n0.000000 4.494728 0.000000\n0.000000 0.000000 4.494728\nK Mg Fe O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256825 0.000000 0.500000 Mg\n0.743175 0.000000 0.500000 Mg\n0.256825 0.500000 0.000000 Mg\n0.743175 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.218834 0.000000 0.000000 O\n0.781166 0.000000 0.000000 O\n0.246243 0.500000 0.500000 O\n0.753757 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-16137",
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"structure_string": "K4 Ca1 U3 O12\n1.0\n-4.337979 4.337979 4.337979\n4.337979 -4.337979 4.337979\n4.337979 4.337979 -4.337979\nK Ca U O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.250000 0.750000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.726604 0.726604 0.000000 O\n0.273396 0.000000 0.273396 O\n0.273396 0.273396 0.000000 O\n0.000000 0.273396 0.273396 O\n0.000000 0.726604 0.726604 O\n0.726604 0.000000 0.726604 O\n",
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"updated_at": "2021-11-28T01:39:38.220000Z",
"spacegroup": 229
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{
"id": "mp-29708",
"created_at": "2022-09-04T14:48:24.947115Z",
"structure_string": "Hf2 Te16 Cl12\n1.0\n7.323272 0.000000 0.000000\n-0.575389 8.986025 0.000000\n-2.982615 -4.296461 16.173074\nHf Te Cl\n2 16 12\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.540657 0.713146 0.598396 Te\n0.235038 0.666320 0.670338 Te\n0.764962 0.333680 0.329662 Te\n0.209886 0.447931 0.221869 Te\n0.548896 0.276145 0.173911 Te\n0.451104 0.723855 0.826089 Te\n0.646724 0.427973 0.609082 Te\n0.353276 0.572027 0.390918 Te\n0.790114 0.552069 0.778131 Te\n0.714868 0.499887 0.111468 Te\n0.714975 0.296466 0.837013 Te\n0.285025 0.703534 0.162987 Te\n0.341291 0.251206 0.768387 Te\n0.658709 0.748794 0.231613 Te\n0.285132 0.500113 0.888532 Te\n0.459343 0.286854 0.401604 Te\n0.904278 0.113524 0.630765 Cl\n0.095722 0.886476 0.369235 Cl\n0.675738 0.984156 0.424543 Cl\n0.324262 0.015844 0.575457 Cl\n0.930940 0.737480 0.517799 Cl\n0.069060 0.262520 0.482201 Cl\n0.995129 0.938536 0.851585 Cl\n0.004871 0.061464 0.148415 Cl\n0.698030 0.106295 0.976089 Cl\n0.301970 0.893705 0.023911 Cl\n0.835030 0.741256 0.984665 Cl\n0.164970 0.258744 0.015335 Cl\n",
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"volume": 1064.3031833189577,
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"formula_full": "Hf2 Te16 Cl12",
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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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"elements": [
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"density": 13.729492961578774,
"density_atomic": 0.06880711501723272,
"volume": 566.8018487656758,
"volume_molar": 8.752206452038799,
"formula_full": "Ta19 Ni18 Mo2",
"formula_reduced": "Ta19(Ni9Mo)2",
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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",
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"formula_full": "Ba6 Co4 N24 O48",
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{
"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",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1227266",
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"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",
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{
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"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",
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{
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{
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}