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{
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{
"id": "mp-851030",
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"structure_string": "Li8 Fe4 P4 H4 O20\n1.0\n9.609630 0.000000 0.000000\n0.000000 5.565404 0.000000\n0.000000 2.081391 8.064110\nLi Fe P H O\n8 4 4 4 20\ndirect\n0.837680 0.268672 0.313437 Li\n0.170399 0.332402 0.410757 Li\n0.662320 0.768672 0.313437 Li\n0.329601 0.832402 0.410757 Li\n0.670399 0.167598 0.589243 Li\n0.337680 0.231328 0.686563 Li\n0.829601 0.667598 0.589243 Li\n0.162320 0.731328 0.686563 Li\n0.131885 0.210496 0.013324 Fe\n0.368115 0.710496 0.013324 Fe\n0.631885 0.289504 0.986676 Fe\n0.868115 0.789504 0.986676 Fe\n0.477010 0.368779 0.311673 P\n0.022990 0.868779 0.311673 P\n0.977010 0.131221 0.688327 P\n0.522990 0.631221 0.688327 P\n0.375916 0.151282 0.022478 H\n0.124084 0.651282 0.022478 H\n0.875916 0.348718 0.977522 H\n0.624084 0.848718 0.977522 H\n0.815918 0.421566 0.049935 O\n0.684082 0.921566 0.049935 O\n0.473098 0.279116 0.147256 O\n0.081012 0.142563 0.262078 O\n0.026902 0.779116 0.147256 O\n0.418988 0.642563 0.262078 O\n0.630267 0.377416 0.367830 O\n0.379680 0.201914 0.439710 O\n0.869733 0.877416 0.367830 O\n0.120320 0.701914 0.439710 O\n0.879680 0.298086 0.560290 O\n0.130267 0.122584 0.632170 O\n0.620320 0.798086 0.560290 O\n0.369733 0.622584 0.632170 O\n0.581012 0.357437 0.737922 O\n0.973098 0.220884 0.852744 O\n0.918988 0.857437 0.737922 O\n0.526902 0.720884 0.852744 O\n0.315918 0.078434 0.950065 O\n0.184082 0.578434 0.950065 O\n",
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"formula_full": "Li8 Fe4 P4 H4 O20",
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"spacegroup": 14
},
{
"id": "mp-631288",
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"structure_string": "La1 Ge1 Os1\n1.0\n0.000000 3.372592 3.372592\n3.372592 0.000000 3.372592\n3.372592 3.372592 0.000000\nLa Ge Os\n1 1 1\ndirect\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Os\n",
"nsites": 3,
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"elements": [
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"Ge",
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],
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"density_atomic": 0.03910207843595748,
"volume": 76.72226439097061,
"volume_molar": 15.401075852945356,
"formula_full": "La1 Ge1 Os1",
"formula_reduced": "LaGeOs",
"formula_anonymous": "ABC",
"energy": -18.00983444,
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"band_gap": 0.0,
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"spacegroup": 216
},
{
"id": "mp-9922",
"created_at": "2022-09-04T14:48:29.366263Z",
"structure_string": "Hf2 S6\n1.0\n3.611567 0.000000 0.000000\n0.000000 5.149210 0.000000\n0.000000 1.180892 9.633923\nHf S\n2 6\ndirect\n0.250000 0.716894 0.643291 Hf\n0.750000 0.283106 0.356709 Hf\n0.250000 0.116487 0.195640 S\n0.750000 0.883513 0.804360 S\n0.750000 0.761366 0.450333 S\n0.250000 0.238634 0.549667 S\n0.750000 0.478186 0.805773 S\n0.250000 0.521814 0.194227 S\n",
"nsites": 8,
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"elements": [
"Hf",
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],
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"volume": 179.15933878368014,
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"formula_full": "Hf2 S6",
"formula_reduced": "HfS3",
"formula_anonymous": "AB3",
"energy": -57.32105132,
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},
{
"id": "mp-1239258",
"created_at": "2022-09-04T14:48:29.316538Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n7.121306 0.000000 0.000000\n0.000000 6.488736 0.000000\n0.000000 1.893315 12.298841\nTa Cr Cu S\n2 6 4 16\ndirect\n0.250000 0.507435 0.822016 Ta\n0.750000 0.492565 0.177984 Ta\n0.750000 0.012195 0.273112 Cr\n0.250000 0.987805 0.726888 Cr\n0.250000 0.121099 0.929464 Cr\n0.750000 0.878901 0.070536 Cr\n0.750000 0.392313 0.429669 Cr\n0.250000 0.607687 0.570331 Cr\n0.250000 0.165366 0.403635 Cu\n0.750000 0.834634 0.596365 Cu\n0.750000 0.256182 0.896469 Cu\n0.250000 0.743818 0.103531 Cu\n0.477593 0.220692 0.807638 S\n0.522407 0.779308 0.192362 S\n0.535970 0.273304 0.316636 S\n0.464030 0.726696 0.683364 S\n0.035970 0.726696 0.683364 S\n0.964030 0.273304 0.316636 S\n0.977593 0.779308 0.192362 S\n0.022407 0.220692 0.807638 S\n0.250000 0.815891 0.423318 S\n0.750000 0.184109 0.576682 S\n0.750000 0.628863 0.973604 S\n0.250000 0.371137 0.026396 S\n0.750000 0.210689 0.080085 S\n0.250000 0.789311 0.919915 S\n0.250000 0.265916 0.571391 S\n0.750000 0.734084 0.428609 S\n",
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"elements": [
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"Cr",
"Cu",
"S"
],
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"density": 4.210737607873017,
"density_atomic": 0.04926903905512616,
"volume": 568.3082223030847,
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"formula_full": "Ta2 Cr6 Cu4 S16",
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"updated_at": "2021-11-28T01:39:22.036000Z",
"spacegroup": 11
},
{
"id": "mp-1076675",
"created_at": "2022-09-04T14:48:29.338753Z",
"structure_string": "Sr8 Ca24 Co32 O80\n1.0\n0.087881 0.003046 10.686100\n11.146759 0.006797 0.090850\n-5.608222 15.354310 -5.384640\nSr Ca Co O\n8 24 32 80\ndirect\n0.309859 0.563805 0.611559 Sr\n0.806211 0.059210 0.611202 Sr\n0.197592 0.439824 0.890936 Sr\n0.057898 0.297395 0.610813 Sr\n0.058264 0.801110 0.611317 Sr\n0.556884 0.298509 0.611433 Sr\n0.446213 0.200707 0.888866 Sr\n0.943848 0.199827 0.383974 Sr\n0.305313 0.066662 0.110168 Ca\n0.308058 0.064580 0.605308 Ca\n0.304973 0.568083 0.112574 Ca\n0.802229 0.067326 0.108055 Ca\n0.806871 0.565018 0.110201 Ca\n0.805695 0.565385 0.608831 Ca\n0.195862 0.433715 0.388897 Ca\n0.198431 0.933989 0.389495 Ca\n0.197109 0.935666 0.893577 Ca\n0.694563 0.433372 0.389403 Ca\n0.700363 0.432464 0.892592 Ca\n0.692969 0.929745 0.389171 Ca\n0.693995 0.936280 0.890728 Ca\n0.055930 0.293706 0.110884 Ca\n0.056187 0.791581 0.110644 Ca\n0.555587 0.293766 0.111935 Ca\n0.554318 0.795326 0.111316 Ca\n0.558758 0.794511 0.608584 Ca\n0.444984 0.204617 0.388796 Ca\n0.448878 0.707950 0.390768 Ca\n0.445098 0.711573 0.892791 Ca\n0.947147 0.207015 0.892572 Ca\n0.945527 0.706315 0.388536 Ca\n0.947591 0.706051 0.892079 Ca\n0.005862 0.000936 0.001117 Co\n0.002177 0.997116 0.495004 Co\n0.006973 0.500281 0.003645 Co\n0.001600 0.499329 0.496160 Co\n0.506368 0.002226 0.004102 Co\n0.502745 0.997358 0.495967 Co\n0.506825 0.501911 0.003441 Co\n0.503075 0.497414 0.494236 Co\n0.255624 0.252076 0.003368 Co\n0.252208 0.247093 0.494049 Co\n0.256936 0.753123 0.004439 Co\n0.254942 0.749922 0.496653 Co\n0.757262 0.251348 0.003595 Co\n0.750598 0.247833 0.496206 Co\n0.756037 0.750658 0.000923 Co\n0.752097 0.745537 0.495226 Co\n0.108751 0.090751 0.244938 Co\n0.110594 0.092602 0.753927 Co\n0.108316 0.594982 0.250174 Co\n0.106821 0.599910 0.749973 Co\n0.604914 0.093424 0.249387 Co\n0.607677 0.091338 0.747808 Co\n0.606517 0.593088 0.247819 Co\n0.615370 0.601652 0.754433 Co\n0.358212 0.406562 0.250089 Co\n0.367314 0.410201 0.753871 Co\n0.358532 0.905615 0.250543 Co\n0.363377 0.905275 0.750198 Co\n0.857883 0.409397 0.249775 Co\n0.859335 0.409015 0.753038 Co\n0.857418 0.901587 0.246754 Co\n0.858892 0.902260 0.753965 Co\n0.128101 0.121920 0.488767 O\n0.124851 0.124368 0.990036 O\n0.123580 0.623391 0.482008 O\n0.123010 0.626624 0.991094 O\n0.621679 0.121264 0.483251 O\n0.627589 0.120498 0.990661 O\n0.627261 0.620029 0.486592 O\n0.628901 0.628294 0.989959 O\n0.132589 0.386439 0.016539 O\n0.129080 0.381986 0.503800 O\n0.141175 0.873108 0.013515 O\n0.131579 0.883929 0.505743 O\n0.642908 0.374392 0.014640 O\n0.630677 0.384218 0.507237 O\n0.631606 0.885673 0.014131 O\n0.630002 0.872108 0.507110 O\n0.368030 0.113801 0.482676 O\n0.377428 0.112468 0.993021 O\n0.378236 0.614620 0.486083 O\n0.373510 0.631545 0.992834 O\n0.873220 0.110988 0.488094 O\n0.868608 0.126255 0.989415 O\n0.874340 0.613215 0.486388 O\n0.877267 0.610950 0.988586 O\n0.385727 0.383298 0.017434 O\n0.377459 0.375450 0.503007 O\n0.386241 0.883497 0.017014 O\n0.381891 0.878382 0.509797 O\n0.885968 0.382224 0.016685 O\n0.874927 0.378975 0.507239 O\n0.883515 0.877351 0.014012 O\n0.877198 0.871665 0.502125 O\n0.088308 0.098398 0.137476 O\n0.082768 0.088358 0.642553 O\n0.087629 0.603399 0.142530 O\n0.075217 0.592192 0.637533 O\n0.588228 0.103884 0.142986 O\n0.578930 0.090633 0.637867 O\n0.587764 0.601391 0.140674 O\n0.586372 0.599878 0.643079 O\n0.445498 0.398247 0.358015 O\n0.449805 0.407785 0.863545 O\n0.444112 0.897835 0.358026 O\n0.451489 0.899920 0.859101 O\n0.944522 0.407285 0.358314 O\n0.942602 0.395951 0.859966 O\n0.944786 0.900663 0.356523 O\n0.946046 0.899357 0.863744 O\n0.337391 0.288942 0.144080 O\n0.336195 0.294248 0.645530 O\n0.339767 0.787718 0.144435 O\n0.335176 0.795833 0.640800 O\n0.840465 0.288422 0.144865 O\n0.829248 0.297536 0.643899 O\n0.836686 0.783912 0.140277 O\n0.831321 0.791567 0.644272 O\n0.188571 0.208043 0.351010 O\n0.191837 0.206995 0.860959 O\n0.195296 0.710151 0.355538 O\n0.195075 0.713663 0.857154 O\n0.685573 0.210684 0.355271 O\n0.692621 0.208947 0.854519 O\n0.690930 0.707436 0.353978 O\n0.702361 0.717520 0.861748 O\n0.423455 0.065867 0.248807 O\n0.425173 0.062205 0.743044 O\n0.425445 0.567014 0.249699 O\n0.438061 0.572774 0.758763 O\n0.925638 0.055672 0.239202 O\n0.932238 0.062976 0.758453 O\n0.925076 0.569574 0.248968 O\n0.926819 0.570039 0.751964 O\n0.175622 0.432151 0.249613 O\n0.186850 0.444119 0.751229 O\n0.175926 0.929872 0.248645 O\n0.186973 0.935897 0.759438 O\n0.674940 0.431406 0.249208 O\n0.682299 0.442029 0.759277 O\n0.676616 0.932230 0.250024 O\n0.675666 0.929551 0.751083 O\n",
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],
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"formula_full": "Sr8 Ca24 Co32 O80",
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"spacegroup": 1
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{
"id": "mp-15845",
"created_at": "2022-09-04T14:48:29.342151Z",
"structure_string": "Sr2 Li8 N4\n1.0\n-1.914856 1.914856 13.532012\n1.914856 -1.914856 13.532012\n1.914856 1.914856 -13.532012\nSr Li N\n2 8 4\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.853722 0.353722 0.500000 Li\n0.103722 0.103722 0.000000 Li\n0.177829 0.677829 0.500000 Li\n0.427829 0.427829 0.000000 Li\n0.572171 0.572171 0.000000 Li\n0.896278 0.896278 0.000000 Li\n0.646278 0.146278 0.500000 Li\n0.322171 0.822171 0.500000 Li\n0.818029 0.818029 0.000000 N\n0.568029 0.068029 0.500000 N\n0.931971 0.431971 0.500000 N\n0.181971 0.181971 0.000000 N\n",
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{
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{
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"structure_string": "Li4 Mn2 Si2 O8\n1.0\n2.256838 -2.256838 4.280301\n2.256839 -2.256839 -4.280301\n4.513787 4.513787 0.000000\nLi Mn Si O\n4 2 2 8\ndirect\n0.500009 0.999991 0.250000 Li\n0.000009 0.499991 0.750000 Li\n0.500009 0.999991 0.750000 Li\n0.000009 0.499991 0.250000 Li\n0.499985 0.500015 0.500000 Mn\n0.999985 0.000015 0.000000 Mn\n0.000002 0.999998 0.500000 Si\n0.500002 0.499998 0.000000 Si\n0.113791 0.886209 0.289921 O\n0.613791 0.386209 0.789922 O\n0.113790 0.886209 0.710079 O\n0.613791 0.386209 0.210078 O\n0.676156 0.903742 0.500000 O\n0.176156 0.403742 0.000000 O\n0.096257 0.323844 0.500000 O\n0.596258 0.823844 0.000000 O\n",
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