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{
"id": "mp-1519945",
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"structure_string": "Sr1 Ca1 Eu1 Fe1 O6\n1.0\n0.000000 -4.040057 -4.040057\n4.040057 0.000000 -4.040057\n4.040057 -4.040057 -0.000000\nSr Ca Eu Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Fe\n0.729619 0.270381 0.270381 O\n0.270381 0.729619 0.729619 O\n0.729619 0.270381 0.729619 O\n0.270381 0.729619 0.270381 O\n0.729619 0.729619 0.270381 O\n0.270381 0.270381 0.729619 O\n",
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{
"id": "mp-779072",
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"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n-5.232261 0.000000 0.000000\n2.556987 5.612601 0.000000\n-0.203816 -2.710798 -8.585862\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.183503 0.672767 0.118301 Li\n0.683833 0.673660 0.616133 Li\n0.315941 0.329829 0.381721 Li\n0.815610 0.327226 0.882656 Li\n0.282589 0.229341 0.696689 Mn\n0.777289 0.232141 0.199911 Fe\n0.722116 0.767597 0.300091 Fe\n0.220676 0.764431 0.802025 Fe\n0.300535 0.257619 0.036158 B\n0.198479 0.738895 0.464887 B\n0.801331 0.261912 0.534207 B\n0.700032 0.742034 0.965574 B\n0.058382 0.295015 0.031985 O\n0.452994 0.316805 0.178396 O\n0.594547 0.824085 0.104757 O\n0.047129 0.684040 0.323184 O\n0.442433 0.705383 0.468529 O\n0.092605 0.819960 0.603581 O\n0.907078 0.175269 0.395946 O\n0.558411 0.297639 0.526260 O\n0.947715 0.320581 0.677120 O\n0.404736 0.172040 0.898558 O\n0.550033 0.686796 0.823727 O\n0.942007 0.704940 0.969605 O\n",
"nsites": 24,
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"formula_full": "Li4 Mn1 Fe3 B4 O12",
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"updated_at": "2021-11-28T01:37:38.683000Z",
"spacegroup": 1
},
{
"id": "mp-1522357",
"created_at": "2022-09-04T14:46:22.239931Z",
"structure_string": "Ba1 Sr1 Tb1 Hf1 O6\n1.0\n-0.000000 -4.319526 -4.319526\n4.319526 0.000000 -4.319526\n4.319526 -4.319526 -0.000000\nBa Sr Tb Hf O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Hf\n0.759676 0.240324 0.240324 O\n0.240324 0.759676 0.759676 O\n0.759676 0.240324 0.759676 O\n0.240324 0.759676 0.240324 O\n0.759676 0.759676 0.240324 O\n0.240324 0.240324 0.759676 O\n",
"nsites": 10,
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],
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"density_atomic": 0.06203856261600337,
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"volume_molar": 9.707092663114892,
"formula_full": "Ba1 Sr1 Tb1 Hf1 O6",
"formula_reduced": "BaSrTbHfO6",
"formula_anonymous": "ABCDE6",
"energy": -82.1477812,
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"updated_at": "2021-11-28T01:37:33.393000Z",
"spacegroup": 216
},
{
"id": "mp-557793",
"created_at": "2022-09-04T14:46:30.532596Z",
"structure_string": "Rb16 Li4 Zr12 H8 F76\n1.0\n13.383773 0.000000 0.000000\n0.000000 11.608178 0.000000\n0.000000 7.094507 11.996202\nRb Li Zr H F\n16 4 12 8 76\ndirect\n0.613980 0.728179 0.922340 Rb\n0.120269 0.879003 0.584096 Rb\n0.620269 0.120997 0.915904 Rb\n0.133094 0.728095 0.927771 Rb\n0.386020 0.271821 0.077660 Rb\n0.866906 0.271905 0.072229 Rb\n0.870140 0.894429 0.072990 Rb\n0.879731 0.120997 0.415904 Rb\n0.113980 0.271821 0.577660 Rb\n0.886020 0.728179 0.422340 Rb\n0.370140 0.105571 0.427010 Rb\n0.129860 0.105571 0.927010 Rb\n0.629860 0.894429 0.572990 Rb\n0.633094 0.271905 0.572229 Rb\n0.366906 0.728095 0.427771 Rb\n0.379731 0.879003 0.084096 Rb\n0.878329 0.505073 0.245918 Li\n0.121671 0.494927 0.754082 Li\n0.621671 0.505073 0.745918 Li\n0.378329 0.494927 0.254082 Li\n0.126503 0.345922 0.239349 Zr\n0.625800 0.976522 0.250498 Zr\n0.626328 0.351511 0.237061 Zr\n0.374200 0.023478 0.749502 Zr\n0.373497 0.345922 0.739349 Zr\n0.874200 0.976522 0.750498 Zr\n0.873497 0.654078 0.760651 Zr\n0.125800 0.023478 0.249502 Zr\n0.626503 0.654078 0.260651 Zr\n0.873672 0.351511 0.737061 Zr\n0.126328 0.648489 0.262939 Zr\n0.373672 0.648489 0.762939 Zr\n0.375976 0.609619 0.017943 H\n0.875976 0.390381 0.482057 H\n0.624024 0.390381 0.982057 H\n0.120394 0.380591 0.990149 H\n0.379606 0.380591 0.490149 H\n0.879606 0.619409 0.009851 H\n0.124024 0.609619 0.517943 H\n0.620394 0.619409 0.509851 H\n0.727170 0.062412 0.121345 F\n0.525719 0.650356 0.763910 F\n0.873744 0.366609 0.421476 F\n0.963006 0.805058 0.782345 F\n0.367362 0.422543 0.565319 F\n0.772830 0.062412 0.621345 F\n0.227170 0.937588 0.378655 F\n0.463006 0.194942 0.717655 F\n0.722125 0.359412 0.724351 F\n0.025719 0.349644 0.736090 F\n0.716541 0.808865 0.275261 F\n0.979575 0.393145 0.235612 F\n0.879217 0.816079 0.602804 F\n0.111018 0.350330 0.934602 F\n0.611018 0.649670 0.565398 F\n0.129200 0.569086 0.153716 F\n0.216541 0.191135 0.224739 F\n0.272958 0.385197 0.249184 F\n0.479575 0.606855 0.264388 F\n0.867777 0.190819 0.894911 F\n0.380164 0.573078 0.939647 F\n0.620783 0.816079 0.102804 F\n0.372697 0.816852 0.787107 F\n0.132223 0.809181 0.105089 F\n0.727042 0.614803 0.750816 F\n0.283459 0.191135 0.724739 F\n0.373744 0.633391 0.078524 F\n0.622567 0.567985 0.149534 F\n0.370800 0.569086 0.653716 F\n0.021624 0.035108 0.136242 F\n0.474281 0.349644 0.236090 F\n0.877433 0.567985 0.649534 F\n0.880164 0.426922 0.560353 F\n0.978376 0.964892 0.863758 F\n0.730572 0.960481 0.364616 F\n0.227042 0.385197 0.749184 F\n0.120783 0.183921 0.397196 F\n0.021197 0.940281 0.375491 F\n0.020425 0.606855 0.764388 F\n0.978803 0.059719 0.624509 F\n0.222125 0.640588 0.775649 F\n0.974281 0.650356 0.263910 F\n0.230572 0.039519 0.135384 F\n0.536994 0.805058 0.282345 F\n0.388982 0.350330 0.434602 F\n0.127303 0.816852 0.287107 F\n0.629200 0.430914 0.346284 F\n0.520425 0.393145 0.735612 F\n0.478803 0.940281 0.875491 F\n0.126256 0.633391 0.578524 F\n0.777875 0.359412 0.224351 F\n0.783459 0.808865 0.775261 F\n0.872697 0.183148 0.712893 F\n0.521197 0.059719 0.124509 F\n0.632638 0.577457 0.434681 F\n0.626256 0.366609 0.921476 F\n0.619836 0.426922 0.060353 F\n0.379217 0.183921 0.897196 F\n0.269428 0.039519 0.635384 F\n0.036994 0.194942 0.217655 F\n0.377433 0.432015 0.850466 F\n0.367777 0.809181 0.605089 F\n0.627303 0.183148 0.212893 F\n0.867362 0.577457 0.934681 F\n0.132638 0.422543 0.065319 F\n0.870800 0.430914 0.846284 F\n0.769428 0.960481 0.864616 F\n0.888982 0.649670 0.065398 F\n0.122567 0.432015 0.350466 F\n0.521624 0.964892 0.363758 F\n0.277875 0.640588 0.275649 F\n0.119836 0.573078 0.439647 F\n0.478376 0.035108 0.636242 F\n0.632223 0.190819 0.394911 F\n0.772958 0.614803 0.250816 F\n0.272830 0.937588 0.878655 F\n",
"nsites": 116,
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"elements": [
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],
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"density": 3.5120928698291793,
"density_atomic": 0.06224028865856887,
"volume": 1863.7445696362433,
"volume_molar": 9.675631154340586,
"formula_full": "Rb16 Li4 Zr12 H8 F76",
"formula_reduced": "Rb4LiZr3H2F19",
"formula_anonymous": "AB2C3D4E19",
"energy": -700.31432461,
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"updated_at": "2021-11-28T01:37:41.536000Z",
"spacegroup": 14
},
{
"id": "mp-1228107",
"created_at": "2022-09-04T14:46:26.241931Z",
"structure_string": "Ba6 Mn2 Zn1 Cl6 F12\n1.0\n5.121723 -8.871085 0.000000\n5.121723 8.871085 0.000000\n0.000000 0.000000 5.930763\nBa Mn Zn Cl F\n6 2 1 6 12\ndirect\n0.402727 0.091696 0.749944 Ba\n0.688970 0.597273 0.749944 Ba\n0.908304 0.311030 0.749944 Ba\n0.597273 0.908304 0.250056 Ba\n0.311030 0.402727 0.250056 Ba\n0.091696 0.688970 0.250056 Ba\n0.666667 0.333333 0.249230 Mn\n0.333333 0.666667 0.750770 Mn\n0.000000 0.000000 0.000000 Zn\n0.222279 0.049068 0.235030 Cl\n0.826789 0.777721 0.235030 Cl\n0.950932 0.173211 0.235030 Cl\n0.777721 0.950932 0.764970 Cl\n0.173211 0.222279 0.764970 Cl\n0.049068 0.826789 0.764970 Cl\n0.519493 0.358808 0.013311 F\n0.839315 0.480507 0.013311 F\n0.641192 0.160685 0.013311 F\n0.481796 0.642371 0.513465 F\n0.160575 0.518204 0.513465 F\n0.357629 0.839425 0.513465 F\n0.480507 0.641192 0.986689 F\n0.160685 0.519493 0.986689 F\n0.358808 0.839315 0.986689 F\n0.518204 0.357629 0.486535 F\n0.839425 0.481796 0.486535 F\n0.642371 0.160575 0.486535 F\n",
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],
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"formula_full": "Ba6 Mn2 Zn1 Cl6 F12",
"formula_reduced": "Ba6Mn2Zn(ClF2)6",
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"spacegroup": 147
},
{
"id": "mp-866312",
"created_at": "2022-09-04T14:46:26.394904Z",
"structure_string": "Ca2 Re2 H8 Cl2 O12\n1.0\n3.486919 -7.160119 0.000000\n3.486919 7.160119 0.000000\n0.000000 0.000000 6.837660\nCa Re H Cl O\n2 2 8 2 12\ndirect\n0.588056 0.411944 0.250000 Ca\n0.411944 0.588056 0.750000 Ca\n0.752118 0.247882 0.750000 Re\n0.247882 0.752118 0.250000 Re\n0.761447 0.852687 0.062862 H\n0.238553 0.147313 0.562862 H\n0.852687 0.761447 0.937138 H\n0.147313 0.238553 0.437138 H\n0.238553 0.147313 0.937138 H\n0.761447 0.852687 0.437138 H\n0.147313 0.238553 0.062862 H\n0.852687 0.761447 0.562862 H\n0.119404 0.880596 0.750000 Cl\n0.880596 0.119404 0.250000 Cl\n0.678946 0.321054 0.544399 O\n0.321054 0.678946 0.044399 O\n0.321054 0.678946 0.455601 O\n0.678946 0.321054 0.955601 O\n0.026549 0.379304 0.750000 O\n0.973451 0.620696 0.250000 O\n0.379304 0.026549 0.250000 O\n0.620696 0.973451 0.750000 O\n0.718216 0.718216 0.500000 O\n0.281784 0.281784 0.000000 O\n0.281784 0.281784 0.500000 O\n0.718216 0.718216 0.000000 O\n",
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],
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"formula_full": "Ca2 Re2 H8 Cl2 O12",
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{
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"structure_string": "K6 Gd2 H12 C12 O30\n1.0\n8.644784 0.000000 0.000000\n-1.106109 9.403358 0.000000\n-0.315837 -1.403308 9.702828\nK Gd H C O\n6 2 12 12 30\ndirect\n0.711972 0.856874 0.887066 K\n0.288028 0.143126 0.112934 K\n0.949828 0.680803 0.612046 K\n0.050172 0.319197 0.387954 K\n0.650944 0.211400 0.699549 K\n0.349056 0.788600 0.300451 K\n0.773980 0.638864 0.216851 Gd\n0.226020 0.361136 0.783149 Gd\n0.740644 0.882698 0.466911 H\n0.259356 0.117302 0.533089 H\n0.635411 0.745519 0.493864 H\n0.364589 0.254481 0.506136 H\n0.612647 0.000664 0.212402 H\n0.387353 0.999336 0.787598 H\n0.575263 0.123675 0.324803 H\n0.424737 0.876325 0.675197 H\n0.856591 0.140755 0.042355 H\n0.143409 0.859245 0.957645 H\n0.725397 0.234049 0.017032 H\n0.274603 0.765951 0.982968 H\n0.526252 0.423847 0.998425 C\n0.473748 0.576153 0.001575 C\n0.033204 0.460142 0.056302 C\n0.966796 0.539858 0.943698 C\n0.932044 0.969270 0.212174 C\n0.067956 0.030730 0.787826 C\n0.035880 0.914845 0.322635 C\n0.964120 0.085155 0.677365 C\n0.678031 0.386243 0.395929 C\n0.321969 0.613757 0.604071 C\n0.514121 0.422841 0.349235 C\n0.485879 0.577159 0.650765 C\n0.649111 0.413904 0.067956 O\n0.350889 0.586096 0.932044 O\n0.558223 0.680731 0.073313 O\n0.441777 0.319269 0.926687 O\n0.983794 0.487928 0.176738 O\n0.016206 0.512072 0.823262 O\n0.869411 0.625588 0.979531 O\n0.130589 0.374412 0.020469 O\n0.811842 0.882869 0.164128 O\n0.188158 0.117131 0.835872 O\n0.002070 0.782710 0.338155 O\n0.997930 0.217290 0.661845 O\n0.791223 0.486640 0.394583 O\n0.208777 0.513360 0.605417 O\n0.515632 0.540598 0.301157 O\n0.484368 0.459402 0.698843 O\n0.972638 0.090986 0.178182 O\n0.027362 0.909014 0.821818 O\n0.145498 0.001858 0.383338 O\n0.854502 0.998142 0.616662 O\n0.691247 0.265251 0.430580 O\n0.308753 0.734749 0.569420 O\n0.394557 0.335875 0.362068 O\n0.605443 0.664125 0.637932 O\n0.677774 0.796454 0.417658 O\n0.322226 0.203546 0.582342 O\n0.525356 0.044402 0.254298 O\n0.474644 0.955598 0.745702 O\n0.777217 0.154525 0.971162 O\n0.222783 0.845475 0.028838 O\n",
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