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{
"id": "mp-1220076",
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{
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"volume_molar": 14.129500118144579,
"formula_full": "Mn1 Hg1 C4 Se4 N4",
"formula_reduced": "MnHgC4(SeN)4",
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},
{
"id": "mp-778223",
"created_at": "2022-09-04T14:47:15.390855Z",
"structure_string": "Li4 Ti3 Mn2 Cr3 O16\n1.0\n2.970470 5.098192 0.000000\n-2.970470 5.098192 0.000000\n0.000000 0.255732 9.579023\nLi Ti Mn Cr O\n4 3 2 3 16\ndirect\n0.668363 0.668363 0.103887 Li\n0.994773 0.994773 0.005430 Li\n0.990683 0.990683 0.504054 Li\n0.337756 0.337756 0.601227 Li\n0.162964 0.162964 0.291929 Ti\n0.341825 0.839193 0.785200 Ti\n0.839193 0.341825 0.785200 Ti\n0.669071 0.669071 0.510134 Mn\n0.336911 0.336911 0.020303 Mn\n0.831518 0.831518 0.792217 Cr\n0.165076 0.658288 0.284600 Cr\n0.658288 0.165076 0.284600 Cr\n0.319964 0.841963 0.395839 O\n0.525936 0.525936 0.658596 O\n0.659498 0.659498 0.896628 O\n0.005388 0.005388 0.691503 O\n0.001114 0.001114 0.188433 O\n0.841963 0.319964 0.395839 O\n0.516964 0.969675 0.668018 O\n0.969675 0.516964 0.668018 O\n0.164923 0.164923 0.899181 O\n0.832101 0.832101 0.400169 O\n0.044376 0.475299 0.153686 O\n0.475299 0.044376 0.153686 O\n0.325413 0.325413 0.394391 O\n0.173079 0.668509 0.901311 O\n0.479016 0.479016 0.156773 O\n0.668509 0.173079 0.901311 O\n",
"nsites": 28,
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"elements": [
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"volume": 290.12995420943184,
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"formula_full": "Li4 Ti3 Mn2 Cr3 O16",
"formula_reduced": "Li4Ti3Mn2Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -231.75818922,
"energy_per_atom": -8.277078186428572,
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"spacegroup": 8
},
{
"id": "mp-1221343",
"created_at": "2022-09-04T14:47:15.402347Z",
"structure_string": "Mn1 Ni7 O8\n1.0\n0.000000 4.262429 4.262429\n4.262429 0.000000 4.262429\n4.262429 4.262429 0.000000\nMn Ni O\n1 7 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.744736 0.744736 0.255264 O\n0.255264 0.744736 0.255264 O\n0.744736 0.255264 0.255264 O\n0.255264 0.255264 0.744736 O\n0.744736 0.255264 0.744736 O\n0.255264 0.744736 0.744736 O\n",
"nsites": 16,
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"elements": [
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"density": 6.3661716767277605,
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"volume": 154.88218595611036,
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"formula_full": "Mn1 Ni7 O8",
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"updated_at": "2021-11-28T01:38:03.254000Z",
"spacegroup": 225
},
{
"id": "mp-1378332",
"created_at": "2022-09-04T14:47:15.428325Z",
"structure_string": "Ca3 Co2 Rh2 O12\n1.0\n6.333652 0.000000 0.000000\n-0.380316 6.362766 0.000000\n-0.357553 -0.311323 6.458543\nCa Co Rh O\n3 2 2 12\ndirect\n0.122163 0.748008 0.380625 Ca\n0.369225 0.123014 0.745836 Ca\n0.746015 0.368795 0.117964 Ca\n0.745944 0.776430 0.764467 Co\n0.251228 0.250389 0.251269 Co\n0.996362 0.990791 0.999609 Rh\n0.514221 0.506959 0.505500 Rh\n0.100727 0.291161 0.992583 O\n0.469504 0.794959 0.591257 O\n0.695633 0.036698 0.907735 O\n0.995879 0.102645 0.295513 O\n0.596683 0.468149 0.791741 O\n0.209395 0.399961 0.508552 O\n0.025567 0.899884 0.700499 O\n0.509778 0.205566 0.401283 O\n0.907007 0.703222 0.041493 O\n0.298930 0.996517 0.105198 O\n0.795680 0.578586 0.440932 O\n0.400645 0.508194 0.207453 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 4.057010011190081,
"density_atomic": 0.07299933372834368,
"volume": 260.27634814730936,
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"formula_full": "Ca3 Co2 Rh2 O12",
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"spacegroup": 1
},
{
"id": "mp-849732",
"created_at": "2022-09-04T14:47:15.435347Z",
"structure_string": "Li1 Sb1 Te3 O12\n1.0\n8.556363 0.000000 0.000000\n0.000000 4.906855 0.000000\n0.000000 0.051447 5.236804\nLi Sb Te O\n1 1 3 12\ndirect\n0.719156 0.000000 0.000000 Li\n0.103068 0.000000 0.000000 Sb\n0.409931 0.500000 0.000000 Te\n0.924404 0.000000 0.500000 Te\n0.602808 0.500000 0.500000 Te\n0.261136 0.253392 0.144106 O\n0.582248 0.286645 0.182552 O\n0.920218 0.202641 0.182394 O\n0.439433 0.712022 0.313041 O\n0.080892 0.782782 0.322624 O\n0.754478 0.758247 0.357300 O\n0.754478 0.241753 0.642700 O\n0.080892 0.217218 0.677376 O\n0.439433 0.287978 0.686959 O\n0.920218 0.797359 0.817606 O\n0.582248 0.713355 0.817448 O\n0.261136 0.746608 0.855894 O\n",
"nsites": 17,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Sb-Te",
"density": 5.313132253966406,
"density_atomic": 0.07731970281130607,
"volume": 219.86633913334413,
"volume_molar": 7.788623780275851,
"formula_full": "Li1 Sb1 Te3 O12",
"formula_reduced": "LiSb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -101.40668298,
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"updated_at": "2021-11-28T01:38:02.440000Z",
"spacegroup": 3
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{
"id": "mp-570218",
"created_at": "2022-09-04T14:47:15.372368Z",
"structure_string": "Li12 Be12 H36\n1.0\n6.165801 0.000000 0.000000\n0.000000 6.054225 0.000000\n0.000000 1.762263 13.094134\nLi Be H\n12 12 36\ndirect\n0.117779 0.239264 0.406844 Li\n0.619010 0.010488 0.747726 Li\n0.880990 0.010488 0.247726 Li\n0.127597 0.747222 0.100970 Li\n0.872403 0.252778 0.899030 Li\n0.119010 0.989512 0.752274 Li\n0.380990 0.989512 0.252274 Li\n0.372403 0.747222 0.600970 Li\n0.882221 0.760736 0.593156 Li\n0.627597 0.252778 0.399030 Li\n0.382221 0.239264 0.906844 Li\n0.617779 0.760736 0.093156 Li\n0.406732 0.228483 0.587739 Be\n0.165697 0.775827 0.408244 Be\n0.834303 0.224173 0.591756 Be\n0.906732 0.771517 0.912261 Be\n0.334303 0.775827 0.908244 Be\n0.593268 0.771517 0.412261 Be\n0.665697 0.224173 0.091756 Be\n0.617648 0.565680 0.813780 Be\n0.882352 0.565680 0.313780 Be\n0.093268 0.228483 0.087739 Be\n0.382352 0.434320 0.186220 Be\n0.117648 0.434320 0.686220 Be\n0.116998 0.292501 0.781198 H\n0.880082 0.292371 0.115941 H\n0.304434 0.422498 0.619866 H\n0.355792 0.027204 0.651546 H\n0.381309 0.668409 0.194023 H\n0.620313 0.026033 0.158721 H\n0.644208 0.972796 0.348454 H\n0.368853 0.802698 0.010157 H\n0.618691 0.331591 0.805977 H\n0.379687 0.973967 0.841279 H\n0.376558 0.225253 0.482110 H\n0.695566 0.577502 0.380134 H\n0.876558 0.774747 0.017890 H\n0.804434 0.577502 0.880134 H\n0.619918 0.292371 0.615941 H\n0.564368 0.424333 0.117517 H\n0.616998 0.707499 0.718802 H\n0.435632 0.575667 0.882483 H\n0.144208 0.027204 0.151546 H\n0.868853 0.197302 0.489843 H\n0.380082 0.707629 0.384059 H\n0.123442 0.225253 0.982110 H\n0.118691 0.668409 0.694023 H\n0.883002 0.707499 0.218802 H\n0.935632 0.424333 0.617517 H\n0.120313 0.973967 0.341279 H\n0.881309 0.331591 0.305977 H\n0.131147 0.802698 0.510157 H\n0.855792 0.972796 0.848454 H\n0.383002 0.292501 0.281198 H\n0.195566 0.422498 0.119866 H\n0.119918 0.707629 0.884059 H\n0.631147 0.197302 0.989843 H\n0.064368 0.575667 0.382483 H\n0.623442 0.774747 0.517890 H\n0.879687 0.026033 0.658721 H\n",
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"formula_full": "Li12 Be12 H36",
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{
"id": "mp-22587",
"created_at": "2022-09-04T14:47:15.389901Z",
"structure_string": "Cd2 In4 Se8\n1.0\n0.000000 5.788253 5.788253\n5.788253 0.000000 5.788253\n5.788253 5.788253 0.000000\nCd In Se\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.365480 0.365480 0.365480 Se\n0.346441 0.884520 0.884520 Se\n0.884520 0.884520 0.346441 Se\n0.884520 0.346441 0.884520 Se\n0.365480 0.365480 0.903559 Se\n0.365480 0.903559 0.365480 Se\n0.884520 0.884520 0.884520 Se\n0.903559 0.365480 0.365480 Se\n",
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],
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"volume": 387.8577843999289,
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{
"id": "mp-1219092",
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"structure_string": "Sm1 Mn1 In1\n1.0\n2.267287 -3.927057 0.000000\n2.267287 3.927057 0.000000\n0.000000 0.000000 3.878378\nSm Mn In\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.500000 In\n",
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{
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"structure_string": "Ni4 S6 O24\n1.0\n7.912282 -4.153952 0.000000\n7.912282 4.153952 0.000000\n5.731456 0.000000 6.856380\nNi S O\n4 6 24\ndirect\n0.143054 0.143054 0.143054 Ni\n0.347550 0.347550 0.347550 Ni\n0.652450 0.652450 0.652450 Ni\n0.856946 0.856946 0.856946 Ni\n0.745964 0.042979 0.458895 S\n0.957021 0.541105 0.254036 S\n0.541105 0.254036 0.957021 S\n0.458895 0.745964 0.042979 S\n0.042979 0.458895 0.745964 S\n0.254036 0.957021 0.541105 S\n0.527665 0.215712 0.149768 O\n0.215712 0.149768 0.527665 O\n0.795550 0.017666 0.604888 O\n0.871077 0.131201 0.259366 O\n0.149768 0.527665 0.215712 O\n0.740634 0.128923 0.868799 O\n0.982334 0.395112 0.204450 O\n0.537894 0.169459 0.492281 O\n0.830541 0.507719 0.462106 O\n0.395112 0.204450 0.982334 O\n0.868799 0.740634 0.128923 O\n0.507719 0.462106 0.830541 O\n0.492281 0.537894 0.169459 O\n0.131201 0.259366 0.871077 O\n0.604888 0.795550 0.017666 O\n0.169459 0.492281 0.537894 O\n0.462106 0.830541 0.507719 O\n0.017666 0.604888 0.795550 O\n0.259366 0.871077 0.131201 O\n0.850232 0.472335 0.784288 O\n0.128923 0.868799 0.740634 O\n0.204450 0.982334 0.395112 O\n0.784288 0.850232 0.472335 O\n0.472335 0.784288 0.850232 O\n",
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},
{
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"structure_string": "Li4 V5 Sn1 O12\n1.0\n4.523767 2.639240 0.000000\n-4.523767 2.639240 0.000000\n0.000000 0.086487 10.286088\nLi V Sn O\n4 5 1 12\ndirect\n0.364006 0.845606 0.746991 Li\n0.154394 0.635994 0.253009 Li\n0.845606 0.364006 0.746991 Li\n0.635994 0.154394 0.253009 Li\n0.157403 0.842597 0.500000 V\n0.336443 0.663557 0.000000 V\n0.663557 0.336443 0.000000 V\n0.842597 0.157403 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sn\n0.335139 0.983820 0.110064 O\n0.016180 0.664861 0.889936 O\n0.494972 0.843387 0.396154 O\n0.156613 0.505028 0.603846 O\n0.824863 0.824863 0.601380 O\n0.662185 0.662185 0.101396 O\n0.337815 0.337815 0.898604 O\n0.175137 0.175137 0.398620 O\n0.843387 0.494972 0.396154 O\n0.505028 0.156613 0.603846 O\n0.983820 0.335139 0.110064 O\n0.664861 0.016180 0.889936 O\n",
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{
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"structure_string": "Ba8 La4 Cl28\n1.0\n14.213276 0.000000 0.000000\n0.000000 7.291983 0.000000\n0.000000 0.557898 12.456878\nBa La Cl\n8 4 28\ndirect\n0.535122 0.769006 0.730779 Ba\n0.142867 0.724108 0.618814 Ba\n0.779103 0.738935 0.120193 Ba\n0.378568 0.706768 0.215444 Ba\n0.878568 0.293232 0.784556 Ba\n0.279103 0.261065 0.879807 Ba\n0.642867 0.275892 0.381186 Ba\n0.035122 0.230994 0.269221 Ba\n0.847633 0.805162 0.542811 La\n0.073018 0.784802 0.034535 La\n0.573018 0.215198 0.965465 La\n0.347633 0.194838 0.457189 La\n0.698931 0.958107 0.886498 Cl\n0.428590 0.950162 0.978850 Cl\n0.506918 0.971068 0.500628 Cl\n0.155976 0.898166 0.847296 Cl\n0.241538 0.898103 0.389552 Cl\n0.768794 0.905731 0.349879 Cl\n0.922453 0.803689 0.749283 Cl\n0.003650 0.781463 0.244393 Cl\n0.334005 0.602592 0.721567 Cl\n0.589716 0.606437 0.216559 Cl\n0.699289 0.569596 0.605542 Cl\n0.704912 0.485009 0.902126 Cl\n0.961779 0.497313 0.538931 Cl\n0.440194 0.488717 0.988011 Cl\n0.940194 0.511283 0.011989 Cl\n0.461779 0.502687 0.461069 Cl\n0.204912 0.514991 0.097874 Cl\n0.199289 0.430404 0.394458 Cl\n0.089716 0.393563 0.783441 Cl\n0.834005 0.397408 0.278433 Cl\n0.503650 0.218537 0.755607 Cl\n0.422453 0.196311 0.250717 Cl\n0.268794 0.094269 0.650121 Cl\n0.741538 0.101897 0.610448 Cl\n0.655976 0.101834 0.152704 Cl\n0.006918 0.028932 0.499372 Cl\n0.928590 0.049838 0.021150 Cl\n0.198931 0.041893 0.113502 Cl\n",
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}
]
}