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{
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{
"id": "mp-1087554",
"created_at": "2022-09-04T14:47:21.584269Z",
"structure_string": "Ce12 Se24\n1.0\n0.000000 -0.000000 -11.401723\n-15.277494 8.820465 3.800574\n15.277494 8.820465 3.800574\nCe Se\n12 24\ndirect\n0.198604 0.841319 0.433277 Ce\n0.765327 0.566723 0.408042 Ce\n0.357285 0.591958 0.158681 Ce\n0.357285 0.158681 0.591958 Ce\n0.765327 0.408042 0.566723 Ce\n0.198604 0.433277 0.841319 Ce\n0.801331 0.158619 0.566648 Ce\n0.234682 0.433352 0.591970 Ce\n0.642712 0.408030 0.841381 Ce\n0.642712 0.841381 0.408030 Ce\n0.234682 0.591970 0.433352 Ce\n0.801331 0.566648 0.158619 Ce\n0.736038 0.472199 0.236110 Se\n0.499928 0.763890 0.236089 Se\n0.263838 0.763911 0.527801 Se\n0.263838 0.527801 0.763911 Se\n0.499928 0.236089 0.763890 Se\n0.736038 0.236110 0.472199 Se\n0.832634 1.000000 0.480316 Se\n0.352318 0.519684 0.519684 Se\n0.832634 0.480316 1.000000 Se\n0.167572 0.000000 0.519652 Se\n0.647920 0.480348 0.480348 Se\n0.167572 0.519652 0.000000 Se\n0.553335 0.553329 0.106738 Se\n0.446597 0.893262 0.446592 Se\n0.000005 0.553408 0.446671 Se\n0.000005 0.446671 0.553408 Se\n0.446597 0.446592 0.893262 Se\n0.553335 0.106738 0.553329 Se\n-0.000008 0.719250 0.280734 Se\n0.719258 0.719266 0.438517 Se\n0.280741 0.561483 0.280750 Se\n0.280741 0.280750 0.561483 Se\n0.719258 0.438517 0.719266 Se\n-0.000008 0.280734 0.719250 Se\n",
"nsites": 36,
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],
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"volume": 3072.8692697708298,
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"formula_full": "Ce12 Se24",
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"band_gap": 0.4851000000000001,
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"is_magnetic": false,
"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:38:03.295000Z",
"spacegroup": 166
},
{
"id": "mp-650984",
"created_at": "2022-09-04T14:45:58.931408Z",
"structure_string": "Ru24 C68 S8 O68\n1.0\n11.456508 0.000000 0.000000\n0.000000 15.067184 0.000000\n0.000000 0.000000 17.823074\nRu C S O\n24 68 8 68\ndirect\n0.955784 0.063264 0.184777 Ru\n0.626390 0.804187 0.105736 Ru\n0.544216 0.936736 0.684777 Ru\n0.373610 0.304187 0.394264 Ru\n0.255492 0.400329 0.897289 Ru\n0.744508 0.900329 0.602711 Ru\n0.959267 0.005399 0.576929 Ru\n0.459267 0.494601 0.423071 Ru\n0.040733 0.505399 0.923071 Ru\n0.722514 0.072054 0.694316 Ru\n0.244508 0.599671 0.397289 Ru\n0.455784 0.436736 0.815223 Ru\n0.755492 0.099671 0.102711 Ru\n0.222514 0.427946 0.305684 Ru\n0.044216 0.563264 0.315223 Ru\n0.022997 0.594894 0.770453 Ru\n0.873610 0.195813 0.605736 Ru\n0.126390 0.695813 0.894264 Ru\n0.540733 0.994601 0.076929 Ru\n0.777486 0.927946 0.194316 Ru\n0.277486 0.572054 0.805684 Ru\n0.522997 0.905106 0.229547 Ru\n0.477003 0.405106 0.270453 Ru\n0.977003 0.094894 0.729547 Ru\n0.296627 0.221078 0.332978 C\n0.939800 0.894269 0.524034 C\n0.447484 0.299884 0.215276 C\n0.868152 0.118620 0.267086 C\n0.348340 0.378624 0.985703 C\n0.988429 0.765149 0.890786 C\n0.256325 0.710167 0.377621 C\n0.325286 0.247140 0.484645 C\n0.464334 0.970162 0.313698 C\n0.982682 0.568384 0.008065 C\n0.796627 0.278922 0.667022 C\n0.884818 0.472658 0.897026 C\n0.052516 0.700116 0.715276 C\n0.010178 0.994913 0.097825 C\n0.399031 0.654457 0.812441 C\n0.017318 0.068384 0.491935 C\n0.743675 0.210167 0.122379 C\n0.793016 0.928409 0.299758 C\n0.511571 0.234851 0.390786 C\n0.563445 0.492822 0.746390 C\n0.482682 0.931616 0.991935 C\n0.706984 0.071591 0.799758 C\n0.560200 0.105731 0.024034 C\n0.964334 0.529838 0.686302 C\n0.600969 0.154457 0.687559 C\n0.453379 0.838076 0.662312 C\n0.439800 0.605731 0.475966 C\n0.989822 0.494913 0.402175 C\n0.535666 0.470162 0.186302 C\n0.674714 0.747140 0.015355 C\n0.756325 0.789833 0.622379 C\n0.384818 0.027342 0.102974 C\n0.011571 0.265149 0.609214 C\n0.489822 0.005087 0.597825 C\n0.035666 0.029838 0.813698 C\n0.510178 0.505087 0.902175 C\n0.371299 0.866918 0.205454 C\n0.436555 0.992822 0.753610 C\n0.615182 0.527342 0.397026 C\n0.243675 0.289833 0.877621 C\n0.488429 0.734851 0.109214 C\n0.368152 0.381380 0.732914 C\n0.703373 0.721078 0.167022 C\n0.046621 0.161924 0.162312 C\n0.848340 0.121376 0.014297 C\n0.063445 0.007178 0.253610 C\n0.631848 0.881380 0.767086 C\n0.651660 0.878624 0.514297 C\n0.206984 0.428409 0.200242 C\n0.825286 0.252860 0.515355 C\n0.552516 0.799884 0.284724 C\n0.100969 0.345543 0.312441 C\n0.115182 0.972658 0.602974 C\n0.203373 0.778922 0.832978 C\n0.628701 0.366918 0.294546 C\n0.060200 0.394269 0.975966 C\n0.128701 0.133082 0.705454 C\n0.936555 0.507178 0.246390 C\n0.131848 0.618620 0.232914 C\n0.151660 0.621376 0.485703 C\n0.546621 0.338076 0.837688 C\n0.899031 0.845543 0.187559 C\n0.953379 0.661924 0.337688 C\n0.517318 0.431616 0.508065 C\n0.871299 0.633082 0.794546 C\n0.174714 0.752860 0.984645 C\n0.947484 0.200116 0.784724 C\n0.293016 0.571591 0.700242 C\n0.737581 0.926075 0.059378 S\n0.262419 0.426075 0.440622 S\n0.879755 0.955648 0.700094 S\n0.120245 0.455648 0.799906 S\n0.237581 0.573925 0.940622 S\n0.379755 0.544352 0.299906 S\n0.762419 0.073925 0.559378 S\n0.620245 0.044352 0.200094 S\n0.450734 0.044426 0.548038 O\n0.176285 0.652121 0.182204 O\n0.305877 0.566669 0.635603 O\n0.793726 0.291739 0.462949 O\n0.628796 0.525010 0.705039 O\n0.224411 0.153592 0.692781 O\n0.408686 0.687333 0.106178 O\n0.211026 0.954102 0.616043 O\n0.549266 0.544426 0.951962 O\n0.976127 0.794874 0.184143 O\n0.906884 0.135858 0.962913 O\n0.023873 0.294874 0.315857 O\n0.823715 0.152121 0.317796 O\n0.428410 0.008538 0.365087 O\n0.748035 0.663761 0.199930 O\n0.928410 0.491462 0.634913 O\n0.293726 0.208261 0.537051 O\n0.093116 0.635858 0.537087 O\n0.950734 0.455574 0.451962 O\n0.251965 0.163761 0.300070 O\n0.406884 0.364142 0.037087 O\n0.805877 0.933331 0.364397 O\n0.439235 0.236867 0.178519 O\n0.288974 0.045898 0.116043 O\n0.106023 0.225434 0.146740 O\n0.523873 0.205126 0.684143 O\n0.751965 0.336239 0.699930 O\n0.554795 0.396816 0.561005 O\n0.054795 0.103184 0.438995 O\n0.733239 0.277118 0.860809 O\n0.206274 0.791739 0.037051 O\n0.724411 0.346408 0.307219 O\n0.893977 0.725434 0.353260 O\n0.323715 0.347879 0.682204 O\n0.458628 0.668743 0.511463 O\n0.958628 0.831257 0.488537 O\n0.071590 0.991462 0.865087 O\n0.091314 0.312667 0.606178 O\n0.606023 0.274566 0.853260 O\n0.541372 0.168743 0.988537 O\n0.591314 0.187333 0.393822 O\n0.060765 0.763133 0.678519 O\n0.939235 0.263133 0.821481 O\n0.128796 0.974990 0.294961 O\n0.393977 0.774566 0.646740 O\n0.248035 0.836239 0.800070 O\n0.694123 0.066669 0.864397 O\n0.676285 0.847879 0.817796 O\n0.233239 0.222882 0.139191 O\n0.871204 0.474990 0.205039 O\n0.593116 0.864142 0.462913 O\n0.766761 0.722882 0.360809 O\n0.775589 0.653592 0.807219 O\n0.371204 0.025010 0.794961 O\n0.945205 0.603184 0.061005 O\n0.049266 0.955574 0.048038 O\n0.194123 0.433331 0.135603 O\n0.476127 0.705126 0.815857 O\n0.711026 0.545898 0.383957 O\n0.571590 0.508538 0.134913 O\n0.706274 0.708261 0.962949 O\n0.560765 0.736867 0.321481 O\n0.788974 0.454102 0.883957 O\n0.445205 0.896816 0.938995 O\n0.266761 0.777118 0.639191 O\n0.275589 0.846408 0.192781 O\n0.908686 0.812667 0.893822 O\n0.041372 0.331257 0.011463 O\n",
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"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-O-Ru-S",
"density": 2.4757121890408738,
"density_atomic": 0.05460624544994428,
"volume": 3076.571161699809,
"volume_molar": 11.028300353519624,
"formula_full": "Ru24 C68 S8 O68",
"formula_reduced": "Ru6C17S2O17",
"formula_anonymous": "A2B6C17D17",
"energy": -1304.46378562,
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"updated_at": "2021-11-28T01:37:15.325000Z",
"spacegroup": 19
},
{
"id": "mp-568088",
"created_at": "2022-09-04T14:41:35.873969Z",
"structure_string": "Yb56 Mn4 Sb44\n1.0\n14.300029 0.039785 -7.499862\n-9.080606 13.302850 -1.147661\n0.027157 -0.039785 16.147384\nYb Mn Sb\n56 4 44\ndirect\n0.644170 0.394170 0.250000 Yb\n0.729517 0.566734 0.477209 Yb\n0.770483 0.022791 0.933266 Yb\n0.144170 0.750000 0.894170 Yb\n0.383235 0.598193 0.129137 Yb\n0.089525 0.066734 0.337217 Yb\n0.853983 0.980134 0.377657 Yb\n0.229517 0.752308 0.162783 Yb\n0.897523 0.873848 0.019866 Yb\n0.397523 0.519866 0.373848 Yb\n0.602477 0.622343 0.976325 Yb\n0.270483 0.337217 0.747692 Yb\n0.383235 0.285042 0.254097 Yb\n0.270483 0.433266 0.522791 Yb\n0.102477 0.476325 0.122343 Yb\n0.855830 0.250000 0.105830 Yb\n0.910475 0.933266 0.662783 Yb\n0.410475 0.747692 0.977209 Yb\n0.355830 0.250000 0.605830 Yb\n0.089525 0.522791 0.752308 Yb\n0.897523 0.523675 0.877657 Yb\n0.030945 0.745903 0.629137 Yb\n0.146017 0.019866 0.622343 Yb\n0.646017 0.023675 0.126152 Yb\n0.144170 0.894170 0.250000 Yb\n0.589525 0.252308 0.022791 Yb\n0.883235 0.629137 0.098193 Yb\n0.770483 0.247692 0.837217 Yb\n0.410475 0.162783 0.433266 Yb\n0.397523 0.377657 0.023675 Yb\n0.030945 0.785042 0.401807 Yb\n0.146017 0.626152 0.523675 Yb\n0.589525 0.837217 0.566734 Yb\n0.853983 0.373848 0.476325 Yb\n0.644170 0.750000 0.394170 Yb\n0.602477 0.480134 0.626152 Yb\n0.530945 0.901807 0.285042 Yb\n0.855830 0.105830 0.750000 Yb\n0.102477 0.126152 0.980134 Yb\n0.116765 0.245903 0.214958 Yb\n0.969055 0.254097 0.370863 Yb\n0.729517 0.662783 0.252308 Yb\n0.910475 0.477209 0.247692 Yb\n0.530945 0.129137 0.245903 Yb\n0.353983 0.976325 0.873848 Yb\n0.969055 0.214958 0.598193 Yb\n0.229517 0.977209 0.066734 Yb\n0.469055 0.870863 0.754097 Yb\n0.616765 0.714958 0.745903 Yb\n0.616765 0.401807 0.870863 Yb\n0.469055 0.098193 0.714958 Yb\n0.355830 0.605830 0.750000 Yb\n0.646017 0.122343 0.519866 Yb\n0.353983 0.877657 0.480134 Yb\n0.883235 0.754097 0.785042 Yb\n0.116765 0.370863 0.901807 Yb\n0.750000 0.875000 0.125000 Mn\n0.250000 0.125000 0.875000 Mn\n0.750000 0.375000 0.625000 Mn\n0.250000 0.625000 0.375000 Mn\n0.884591 0.307814 0.701634 Sb\n0.106181 0.423223 0.307814 Sb\n0.606181 0.807814 0.923223 Sb\n0.520901 0.510450 0.260450 Sb\n0.343414 0.322506 0.427127 Sb\n0.750000 0.989550 0.510450 Sb\n0.250000 0.010450 0.489550 Sb\n0.604622 0.083713 0.927127 Sb\n0.656586 0.479092 0.083713 Sb\n0.384591 0.682958 0.576777 Sb\n0.606181 0.298366 0.682958 Sb\n0.104622 0.427127 0.583713 Sb\n0.479099 0.489550 0.739550 Sb\n0.884591 0.076777 0.182958 Sb\n0.893819 0.817042 0.201634 Sb\n0.843414 0.927127 0.822506 Sb\n0.395378 0.916287 0.072873 Sb\n0.250000 0.875000 0.625000 Sb\n0.395378 0.979092 0.322506 Sb\n0.604622 0.020908 0.677494 Sb\n0.106181 0.182958 0.798366 Sb\n0.115409 0.923223 0.817042 Sb\n0.384591 0.201634 0.807814 Sb\n0.615409 0.317042 0.423223 Sb\n0.393819 0.701634 0.317042 Sb\n0.615409 0.798366 0.192186 Sb\n0.250000 0.739550 0.760450 Sb\n0.750000 0.625000 0.875000 Sb\n0.656586 0.677494 0.572873 Sb\n0.750000 0.125000 0.375000 Sb\n0.893819 0.576777 0.692186 Sb\n0.750000 0.260450 0.239550 Sb\n0.895378 0.822506 0.479092 Sb\n0.156586 0.072873 0.177494 Sb\n0.393819 0.192186 0.076777 Sb\n0.104622 0.177494 0.520908 Sb\n0.156586 0.583713 0.979092 Sb\n0.843414 0.416287 0.020908 Sb\n0.895378 0.572873 0.416287 Sb\n0.250000 0.375000 0.125000 Sb\n0.115409 0.692186 0.298366 Sb\n0.020901 0.760450 0.010450 Sb\n0.979099 0.239550 0.989550 Sb\n0.343414 0.520908 0.916287 Sb\n",
"nsites": 104,
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"elements": [
"Yb",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Yb",
"density": 8.239477023911801,
"density_atomic": 0.033800092545547715,
"volume": 3076.9146522262795,
"volume_molar": 17.816935713666446,
"formula_full": "Yb56 Mn4 Sb44",
"formula_reduced": "Yb14MnSb11",
"formula_anonymous": "AB11C14",
"energy": -413.89894452,
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"energy_uncorrected": -405.45094452,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:29.220000Z",
"spacegroup": 142
},
{
"id": "mp-1214997",
"created_at": "2022-09-04T14:46:14.958893Z",
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{
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"structure_string": "Sr56 Mn4 As44\n1.0\n14.277937 0.044647 -7.614347\n-9.145282 13.314990 -0.956351\n0.027614 -0.044647 16.181378\nAs Mn Sr\n44 4 56\ndirect\n0.121624 0.931702 0.818224 As\n0.156865 0.584674 0.980112 As\n0.249981 0.861981 0.637892 As\n0.250054 0.744933 0.754607 As\n0.102291 0.427226 0.582744 As\n0.115439 0.183764 0.805737 As\n0.121973 0.690298 0.305737 As\n0.009674 0.755067 0.005121 As\n0.343192 0.521519 0.915244 As\n0.113575 0.431168 0.309989 As\n0.103718 0.176176 0.521096 As\n0.393725 0.978481 0.321673 As\n0.379376 0.680701 0.568850 As\n0.615439 0.809702 0.931674 As\n0.478948 0.489247 0.739144 As\n0.378821 0.196414 0.809989 As\n0.386522 0.696600 0.318224 As\n0.395438 0.915326 0.072191 As\n0.344920 0.323824 0.427542 As\n0.249897 0.010753 0.489701 As\n0.843192 0.927948 0.821673 As\n0.275911 0.387911 0.137892 As\n0.155518 0.072774 0.175065 As\n0.750054 0.995447 0.505121 As\n0.775911 0.638019 0.888000 As\n0.656865 0.676753 0.572191 As\n0.603718 0.082622 0.927542 As\n0.613575 0.303586 0.682407 As\n0.621624 0.803400 0.189922 As\n0.509674 0.504553 0.254607 As\n0.388149 0.189474 0.068850 As\n0.621973 0.316236 0.431674 As\n0.602291 0.019547 0.675065 As\n0.895438 0.823247 0.480112 As\n0.886522 0.568298 0.689922 As\n0.655518 0.480453 0.082744 As\n0.978948 0.239804 0.989701 As\n0.879376 0.310526 0.698675 As\n0.888149 0.819299 0.198675 As\n0.893725 0.572052 0.415244 As\n0.749981 0.112089 0.388000 As\n0.749897 0.260196 0.239144 As\n0.844920 0.417378 0.021096 As\n0.878821 0.068832 0.182407 As\n0.250898 0.125299 0.875629 Mn\n0.250330 0.624730 0.375629 Mn\n0.750330 0.374701 0.625600 Mn\n0.750898 0.875270 0.125600 Mn\n0.148328 0.750000 0.898328 Sr\n0.024089 0.742042 0.627235 Sr\n0.034537 0.787365 0.406501 Sr\n0.083799 0.521639 0.748980 Sr\n0.355390 0.975049 0.876348 Sr\n0.119136 0.371963 0.906501 Sr\n0.100444 0.128281 0.981065 Sr\n0.145011 0.624079 0.525341 Sr\n0.419988 0.753564 0.976067 Sr\n0.149095 0.901043 0.253238 Sr\n0.475514 0.871561 0.756958 Sr\n0.352783 0.880621 0.481065 Sr\n0.352196 0.598957 0.748053 Sr\n0.227341 0.978361 0.062159 Sr\n0.275486 0.334728 0.751524 Sr\n0.222503 0.746436 0.166424 Sr\n0.270902 0.434904 0.521600 Sr\n0.100415 0.471719 0.119342 Sr\n0.147623 0.018927 0.619342 Sr\n0.600444 0.619379 0.972162 Sr\n0.086696 0.065096 0.335998 Sr\n0.119116 0.248015 0.213221 Sr\n0.583799 0.834818 0.562159 Sr\n0.619136 0.712635 0.747172 Sr\n0.351618 0.250000 0.601618 Sr\n0.524089 0.896854 0.282047 Sr\n0.401299 0.520958 0.376348 Sr\n0.619116 0.405895 0.871101 Sr\n0.385193 0.603146 0.127235 Sr\n0.600415 0.481073 0.628696 Sr\n0.465206 0.094105 0.713221 Sr\n0.648328 0.750000 0.398328 Sr\n0.385397 0.281445 0.256958 Sr\n0.416796 0.165272 0.440758 Sr\n0.885193 0.757958 0.782047 Sr\n0.919988 0.943921 0.666424 Sr\n0.401262 0.380331 0.025341 Sr\n0.855390 0.979042 0.380341 Sr\n0.901299 0.524951 0.880341 Sr\n0.722503 0.556079 0.476067 Sr\n0.770902 0.249302 0.835998 Sr\n0.727341 0.665182 0.248980 Sr\n0.775486 0.023962 0.940758 Sr\n0.649095 0.395857 0.248053 Sr\n0.645011 0.119669 0.520931 Sr\n0.534537 0.128037 0.247172 Sr\n0.852196 0.104143 0.753238 Sr\n0.586696 0.250698 0.021600 Sr\n0.852783 0.371719 0.472162 Sr\n0.901262 0.875921 0.020931 Sr\n0.885397 0.628439 0.103953 Sr\n0.647623 0.028281 0.128696 Sr\n0.916796 0.476038 0.251524 Sr\n0.975514 0.218555 0.603953 Sr\n0.965206 0.251985 0.371101 Sr\n0.851618 0.250000 0.101618 Sr\n",
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{
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{
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{
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"structure_string": "Nd16 Rh24 Pb76\n1.0\n14.580707 -0.000000 0.000000\n-0.000000 14.580707 0.000000\n-7.290354 -7.290354 14.502224\nNd Rh Pb\n16 24 76\ndirect\n0.545858 0.051633 0.364408 Nd\n0.318550 0.551633 0.364408 Nd\n0.431450 0.437225 0.135592 Nd\n0.204142 0.937225 0.135592 Nd\n0.818550 0.312775 0.364408 Nd\n0.045858 0.812775 0.364408 Nd\n0.704142 0.698367 0.135592 Nd\n0.931450 0.198367 0.135592 Nd\n0.687225 0.454142 0.635592 Nd\n0.187225 0.681450 0.635592 Nd\n0.301633 0.568550 0.864408 Nd\n0.801633 0.795858 0.864408 Nd\n0.948367 0.181450 0.635592 Nd\n0.448367 0.954142 0.635592 Nd\n0.562775 0.295858 0.864408 Nd\n0.062775 0.068550 0.864408 Nd\n0.870880 0.370880 0.741760 Rh\n0.370880 0.870880 0.741760 Rh\n0.379120 0.379120 0.758240 Rh\n0.879120 0.879120 0.758240 Rh\n0.629120 0.129120 0.258240 Rh\n0.129120 0.629120 0.258240 Rh\n0.620880 0.620880 0.241760 Rh\n0.120880 0.120880 0.241760 Rh\n0.749199 0.007635 0.499985 Rh\n0.250786 0.507635 0.499985 Rh\n0.499214 0.257650 0.000015 Rh\n0.000801 0.757650 0.000015 Rh\n0.750786 0.492350 0.499985 Rh\n0.249199 0.992350 0.499985 Rh\n0.500801 0.742365 0.000015 Rh\n0.999214 0.242365 0.000015 Rh\n0.507650 0.250801 0.500015 Rh\n0.007650 0.749214 0.500015 Rh\n0.257635 0.500786 0.999985 Rh\n0.757635 0.999199 0.999985 Rh\n0.992365 0.249214 0.500015 Rh\n0.492365 0.750801 0.500015 Rh\n0.742350 0.499199 0.999985 Rh\n0.242350 0.000786 0.999985 Rh\n0.663241 0.125000 0.750000 Pb\n0.586759 0.625000 0.750000 Pb\n0.163241 0.125000 0.750000 Pb\n0.086759 0.625000 0.750000 Pb\n0.375000 0.336759 0.250000 Pb\n0.875000 0.413241 0.250000 Pb\n0.375000 0.836759 0.250000 Pb\n0.875000 0.913241 0.250000 Pb\n0.671770 0.171770 1.000000 Pb\n0.828230 0.671770 0.000000 Pb\n0.921770 0.921770 0.500000 Pb\n0.078230 0.421770 0.500000 Pb\n0.328230 0.828230 0.000000 Pb\n0.171770 0.328230 0.000000 Pb\n0.578230 0.578230 0.500000 Pb\n0.421770 0.078230 0.500000 Pb\n0.825709 0.325709 0.000000 Pb\n0.674291 0.825709 0.000000 Pb\n0.075709 0.075709 0.500000 Pb\n0.924291 0.575709 0.500000 Pb\n0.174291 0.674291 1.000000 Pb\n0.325709 0.174291 0.000000 Pb\n0.424291 0.424291 0.500000 Pb\n0.575709 0.924291 0.500000 Pb\n0.828037 0.009941 0.673431 Pb\n0.345394 0.509941 0.673431 Pb\n0.404606 0.086509 0.826569 Pb\n0.921963 0.586509 0.826569 Pb\n0.845394 0.663491 0.673431 Pb\n0.328037 0.163491 0.673431 Pb\n0.421963 0.740059 0.826569 Pb\n0.904606 0.240059 0.826569 Pb\n0.336509 0.171963 0.326569 Pb\n0.836509 0.654606 0.326569 Pb\n0.259941 0.595394 0.173431 Pb\n0.759941 0.078037 0.173431 Pb\n0.990059 0.154606 0.326569 Pb\n0.490059 0.671963 0.326569 Pb\n0.913491 0.578037 0.173431 Pb\n0.413491 0.095394 0.173431 Pb\n0.509750 0.331527 0.672044 Pb\n0.662293 0.831527 0.672044 Pb\n0.087707 0.409483 0.827956 Pb\n0.240250 0.909483 0.827956 Pb\n0.162293 0.340517 0.672044 Pb\n0.009750 0.840517 0.672044 Pb\n0.740250 0.418473 0.827956 Pb\n0.587707 0.918473 0.827956 Pb\n0.659483 0.490250 0.327956 Pb\n0.159483 0.337707 0.327956 Pb\n0.581527 0.912293 0.172044 Pb\n0.081527 0.759750 0.172044 Pb\n0.668473 0.837707 0.327956 Pb\n0.168473 0.990250 0.327956 Pb\n0.590517 0.259750 0.172044 Pb\n0.090517 0.412293 0.172044 Pb\n0.704435 0.206524 0.588087 Pb\n0.383651 0.706524 0.588087 Pb\n0.366349 0.368437 0.911913 Pb\n0.045565 0.868437 0.911913 Pb\n0.883651 0.381563 0.588087 Pb\n0.204435 0.881563 0.588087 Pb\n0.545565 0.543476 0.911913 Pb\n0.866349 0.043476 0.911913 Pb\n0.618437 0.295565 0.411913 Pb\n0.118437 0.616349 0.411913 Pb\n0.456524 0.633651 0.088087 Pb\n0.956524 0.954435 0.088087 Pb\n0.793476 0.116349 0.411913 Pb\n0.293476 0.795565 0.411913 Pb\n0.631563 0.454435 0.088087 Pb\n0.131563 0.133651 0.088087 Pb\n0.000000 0.500000 0.000000 Pb\n0.500000 -0.000000 0.000000 Pb\n0.250000 0.250000 0.500000 Pb\n0.750000 0.750000 0.500000 Pb\n",
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{
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{
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{
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C\n0.117910 0.367768 0.849301 C\n0.882090 0.632232 0.150699 C\n0.223181 0.429969 0.499508 C\n0.776819 0.570031 0.500492 C\n0.958927 0.233314 0.532000 C\n0.041073 0.766686 0.468000 C\n0.183404 0.173330 0.529784 C\n0.816596 0.826670 0.470216 C\n0.071893 0.604222 0.621383 C\n0.928107 0.395778 0.378617 C\n0.180486 0.695333 0.812562 C\n0.819514 0.304667 0.187438 C\n0.356011 0.757108 0.503099 C\n0.643989 0.242892 0.496901 C\n0.548963 0.691665 0.579339 C\n0.451037 0.308335 0.420661 C\n0.634804 0.988922 0.600241 C\n0.365196 0.011078 0.399759 C\n0.560653 0.177344 0.786494 C\n0.439347 0.822656 0.213506 C\n0.356665 0.040078 0.632078 C\n0.643335 0.959922 0.367922 C\n0.256099 0.998033 0.779521 C\n0.743901 0.001967 0.220479 C\n",
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{
"id": "mp-582081",
"created_at": "2022-09-04T14:47:06.317475Z",
"structure_string": "Cs24 Nd8 Cl48\n1.0\n8.395298 0.000000 0.000000\n0.000000 13.579095 0.000000\n0.000000 0.000000 27.099912\nCs Nd Cl\n24 8 48\ndirect\n0.182717 0.755607 0.837342 Cs\n0.260628 0.085628 0.550292 Cs\n0.739372 0.914372 0.050292 Cs\n0.817283 0.255607 0.662658 Cs\n0.739372 0.585628 0.949708 Cs\n0.739372 0.914372 0.449708 Cs\n0.309448 0.409293 0.653182 Cs\n0.690552 0.909293 0.653182 Cs\n0.260628 0.414372 0.449708 Cs\n0.817283 0.244393 0.337342 Cs\n0.260628 0.414372 0.050292 Cs\n0.690552 0.590707 0.153182 Cs\n0.690552 0.909293 0.846818 Cs\n0.309448 0.409293 0.846818 Cs\n0.309448 0.090707 0.153182 Cs\n0.309448 0.090707 0.346818 Cs\n0.182717 0.744393 0.337342 Cs\n0.690552 0.590707 0.346818 Cs\n0.739372 0.585628 0.550292 Cs\n0.817283 0.255607 0.837342 Cs\n0.817283 0.244393 0.162658 Cs\n0.260628 0.085628 0.949708 Cs\n0.182717 0.755607 0.662658 Cs\n0.182717 0.744393 0.162658 Cs\n0.258624 0.082240 0.750000 Nd\n0.741376 0.582240 0.750000 Nd\n0.787905 0.250000 0.000000 Nd\n0.212095 0.750000 0.000000 Nd\n0.741376 0.917760 0.250000 Nd\n0.258624 0.417760 0.250000 Nd\n0.787905 0.250000 0.500000 Nd\n0.212095 0.750000 0.500000 Nd\n0.457466 0.363451 0.326501 Cl\n0.032739 0.319966 0.941478 Cl\n0.436958 0.840158 0.558691 Cl\n0.776861 0.415606 0.443083 Cl\n0.776861 0.084394 0.556917 Cl\n0.223139 0.584394 0.943083 Cl\n0.563042 0.340158 0.941309 Cl\n0.457466 0.136549 0.826501 Cl\n0.436958 0.659842 0.058691 Cl\n0.948466 0.525664 0.823313 Cl\n0.599579 0.398459 0.750000 Cl\n0.032739 0.319966 0.558522 Cl\n0.032739 0.180034 0.058522 Cl\n0.223139 0.584394 0.556917 Cl\n0.032739 0.180034 0.441478 Cl\n0.563042 0.159842 0.058691 Cl\n0.542534 0.636549 0.826501 Cl\n0.542534 0.863451 0.326501 Cl\n0.563042 0.340158 0.558691 Cl\n0.125143 0.268663 0.750000 Cl\n0.967261 0.680034 0.058522 Cl\n0.436958 0.659842 0.441309 Cl\n0.776861 0.084394 0.943083 Cl\n0.599579 0.101541 0.250000 Cl\n0.051534 0.025664 0.676687 Cl\n0.563042 0.159842 0.441309 Cl\n0.967261 0.680034 0.441478 Cl\n0.948466 0.974336 0.323313 Cl\n0.223139 0.915606 0.056917 Cl\n0.051534 0.474336 0.176687 Cl\n0.400421 0.898459 0.750000 Cl\n0.967261 0.819966 0.941478 Cl\n0.457466 0.363451 0.173499 Cl\n0.125143 0.231337 0.250000 Cl\n0.967261 0.819966 0.558522 Cl\n0.051534 0.474336 0.323313 Cl\n0.948466 0.525664 0.676687 Cl\n0.776861 0.415606 0.056917 Cl\n0.874857 0.731337 0.250000 Cl\n0.457466 0.136549 0.673499 Cl\n0.874857 0.768663 0.750000 Cl\n0.223139 0.915606 0.443083 Cl\n0.542534 0.863451 0.173499 Cl\n0.051534 0.025664 0.823313 Cl\n0.436958 0.840158 0.941309 Cl\n0.400421 0.601541 0.250000 Cl\n0.948466 0.974336 0.176687 Cl\n0.542534 0.636549 0.673499 Cl\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cs",
"Nd",
"Cl"
],
"chemical_system": "Cl-Cs-Nd",
"density": 3.2493769432170003,
"density_atomic": 0.025894955153105446,
"volume": 3089.404848434581,
"volume_molar": 23.256038577374387,
"formula_full": "Cs24 Nd8 Cl48",
"formula_reduced": "Cs3NdCl6",
"formula_anonymous": "AB3C6",
"energy": -349.60420744,
"energy_per_atom": -4.370052593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.13220744,
"band_gap": 4.9486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.77e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.941000Z",
"spacegroup": 57
}
]
}