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{
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{
"id": "mp-1207149",
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{
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},
{
"id": "mp-1182583",
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"structure_string": "Bi2 Se3\n1.0\n3.476303 3.294630 21.352926\n-1.826809 2.471346 6.094529\n-3.180925 -4.303884 -10.031684\nBi Se\n2 3\ndirect\n0.257721 0.423197 0.000000 Bi\n0.742279 0.576803 0.000000 Bi\n0.000000 0.000000 0.000000 Se\n0.599106 0.631676 0.000000 Se\n0.400894 0.368324 0.000000 Se\n",
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"volume": 216.49607082389755,
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"formula_full": "Bi2 Se3",
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"spacegroup": 12
},
{
"id": "mp-5186",
"created_at": "2022-09-04T14:41:35.011976Z",
"structure_string": "Sc4 Ni4 Sn4\n1.0\n4.367374 0.000000 0.000000\n0.000000 6.668079 0.000000\n0.000000 0.000000 7.532925\nSc Ni Sn\n4 4 4\ndirect\n0.750000 0.989328 0.708366 Sc\n0.250000 0.010672 0.291634 Sc\n0.750000 0.489328 0.791634 Sc\n0.250000 0.510672 0.208366 Sc\n0.750000 0.708766 0.416117 Ni\n0.250000 0.291234 0.583883 Ni\n0.750000 0.208766 0.083883 Ni\n0.250000 0.791234 0.916117 Ni\n0.750000 0.801770 0.087077 Sn\n0.250000 0.198230 0.912923 Sn\n0.750000 0.301770 0.412923 Sn\n0.250000 0.698230 0.587077 Sn\n",
"nsites": 12,
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],
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"density": 6.732550909870542,
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"volume": 219.3738030896809,
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"formula_full": "Sc4 Ni4 Sn4",
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"formula_anonymous": "ABC",
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},
{
"id": "mp-1102110",
"created_at": "2022-09-04T14:41:45.215663Z",
"structure_string": "Tm4 Ge4 Pt4\n1.0\n4.321813 0.000000 0.000000\n0.000000 6.971902 0.000000\n0.000000 0.000000 7.631554\nTm Ge Pt\n4 4 4\ndirect\n0.250000 0.994257 0.301870 Tm\n0.250000 0.494257 0.198130 Tm\n0.750000 0.005743 0.698130 Tm\n0.750000 0.505743 0.801870 Tm\n0.250000 0.319181 0.588756 Ge\n0.250000 0.819181 0.911244 Ge\n0.750000 0.680819 0.411244 Ge\n0.750000 0.180819 0.088756 Ge\n0.250000 0.209361 0.911650 Pt\n0.250000 0.709361 0.588350 Pt\n0.750000 0.790639 0.088350 Pt\n0.750000 0.290639 0.411650 Pt\n",
"nsites": 12,
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"elements": [
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],
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"density": 12.613060879945037,
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"volume": 229.94831258113658,
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"formula_full": "Tm4 Ge4 Pt4",
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"formula_anonymous": "ABC",
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},
{
"id": "mp-1104706",
"created_at": "2022-09-04T14:41:34.993526Z",
"structure_string": "Na2 Ca2 Si2 O8\n1.0\n2.852179 -4.612687 0.000000\n2.852179 4.612687 0.000000\n0.000000 0.000000 7.207021\nNa Ca Si O\n2 2 2 8\ndirect\n0.681815 0.318185 0.750000 Na\n0.318185 0.681815 0.250000 Na\n0.996273 0.996273 0.000000 Ca\n0.003727 0.003727 0.500000 Ca\n0.355552 0.644448 0.750000 Si\n0.644448 0.355552 0.250000 Si\n0.692883 0.779812 0.744318 O\n0.779812 0.692883 0.255682 O\n0.307117 0.220188 0.244318 O\n0.220188 0.307117 0.755682 O\n0.273963 0.769960 0.937428 O\n0.769960 0.273963 0.062572 O\n0.726037 0.230040 0.437428 O\n0.230040 0.726037 0.562572 O\n",
"nsites": 14,
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"elements": [
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"Si",
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],
"chemical_system": "Ca-Na-O-Si",
"density": 2.717169676406085,
"density_atomic": 0.07382636551891773,
"volume": 189.63414901431864,
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"formula_full": "Na2 Ca2 Si2 O8",
"formula_reduced": "NaCaSiO4",
"formula_anonymous": "ABCD4",
"energy": -96.51976629,
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"updated_at": "2021-11-28T01:35:24.573000Z",
"spacegroup": 20
},
{
"id": "mp-867999",
"created_at": "2022-09-04T14:41:34.993869Z",
"structure_string": "Rb16 Te8 S32 O60\n1.0\n21.622819 0.000000 0.000000\n0.000000 9.574016 0.000000\n0.000000 0.000000 12.675481\nRb Te S O\n16 8 32 60\ndirect\n0.261862 0.748421 0.969091 Rb\n0.238138 0.751579 0.469091 Rb\n0.761862 0.751579 0.030909 Rb\n0.738138 0.748421 0.530909 Rb\n0.738138 0.251579 0.030909 Rb\n0.761862 0.248421 0.530909 Rb\n0.238138 0.248421 0.969091 Rb\n0.261862 0.251579 0.469091 Rb\n0.393852 0.919392 0.689571 Rb\n0.106148 0.580608 0.189571 Rb\n0.893852 0.580608 0.310429 Rb\n0.606148 0.919392 0.810429 Rb\n0.606148 0.080608 0.310429 Rb\n0.893852 0.419392 0.810429 Rb\n0.106148 0.419392 0.689571 Rb\n0.393852 0.080608 0.189571 Rb\n0.071051 0.994429 0.649983 Te\n0.428949 0.505571 0.149983 Te\n0.571051 0.505571 0.350017 Te\n0.928949 0.994429 0.850017 Te\n0.928949 0.005571 0.350017 Te\n0.571051 0.494429 0.850017 Te\n0.428949 0.494429 0.649983 Te\n0.071051 0.005571 0.149983 Te\n0.085477 0.935824 0.469939 S\n0.414523 0.564176 0.969939 S\n0.585477 0.564176 0.530061 S\n0.914523 0.935824 0.030061 S\n0.914523 0.064176 0.530061 S\n0.585477 0.435824 0.030061 S\n0.414523 0.435824 0.469939 S\n0.085477 0.064176 0.969939 S\n0.156986 0.879631 0.730810 S\n0.343014 0.620369 0.230810 S\n0.656986 0.620369 0.269190 S\n0.843014 0.879631 0.769190 S\n0.843014 0.120369 0.269190 S\n0.656986 0.379631 0.769190 S\n0.343014 0.379631 0.730810 S\n0.156986 0.120369 0.230810 S\n0.052305 0.715703 0.461904 S\n0.447695 0.784297 0.961904 S\n0.552305 0.784297 0.538096 S\n0.947695 0.715703 0.038096 S\n0.947695 0.284297 0.538096 S\n0.552305 0.215703 0.038096 S\n0.447695 0.215703 0.461904 S\n0.052305 0.284297 0.961904 S\n0.230293 0.035600 0.720824 S\n0.269707 0.464400 0.220824 S\n0.730293 0.464400 0.279176 S\n0.769707 0.035600 0.779176 S\n0.769707 0.964400 0.279176 S\n0.730293 0.535600 0.779176 S\n0.269707 0.535600 0.720824 S\n0.230293 0.964400 0.220824 S\n0.005041 0.700691 0.542994 O\n0.494959 0.799309 0.042994 O\n0.505041 0.799309 0.457006 O\n0.994959 0.700691 0.957006 O\n0.994959 0.299309 0.457006 O\n0.505041 0.200691 0.957006 O\n0.494959 0.200691 0.542994 O\n0.005041 0.299309 0.042994 O\n0.108519 0.633376 0.477571 O\n0.391481 0.866624 0.977571 O\n0.608519 0.866624 0.522429 O\n0.891481 0.633376 0.022429 O\n0.891481 0.366624 0.522429 O\n0.608519 0.133376 0.022429 O\n0.391481 0.133376 0.477571 O\n0.108519 0.366624 0.977571 O\n0.028795 0.715435 0.352968 O\n0.471205 0.784565 0.852968 O\n0.528795 0.784565 0.647032 O\n0.971205 0.715435 0.147032 O\n0.971205 0.284565 0.647032 O\n0.528795 0.215435 0.147032 O\n0.471205 0.215435 0.352968 O\n0.028795 0.284565 0.852968 O\n0.201151 0.173197 0.729248 O\n0.298849 0.326803 0.229248 O\n0.701151 0.326803 0.270752 O\n0.798849 0.173197 0.770752 O\n0.798849 0.826803 0.270752 O\n0.701151 0.673197 0.770752 O\n0.298849 0.673197 0.729248 O\n0.201151 0.826803 0.229248 O\n0.260942 0.011358 0.618710 O\n0.239058 0.488642 0.118710 O\n0.760942 0.488642 0.381290 O\n0.739058 0.011358 0.881290 O\n0.739058 0.988642 0.381290 O\n0.760942 0.511358 0.881290 O\n0.239058 0.511358 0.618710 O\n0.260942 0.988642 0.118710 O\n0.268411 0.997311 0.812076 O\n0.231589 0.502689 0.312076 O\n0.768411 0.502689 0.187924 O\n0.731589 0.997311 0.687924 O\n0.731589 0.002689 0.187924 O\n0.768411 0.497311 0.687924 O\n0.231589 0.497311 0.812076 O\n0.268411 0.002689 0.312076 O\n0.130033 0.672140 0.955981 O\n0.369967 0.827860 0.455981 O\n0.630033 0.827860 0.044019 O\n0.869967 0.672140 0.544019 O\n0.869967 0.327860 0.044019 O\n0.630033 0.172140 0.544019 O\n0.369967 0.172140 0.955981 O\n0.130033 0.327860 0.455981 O\n0.000000 0.613500 0.750000 O\n0.500000 0.886500 0.250000 O\n0.000000 0.386500 0.250000 O\n0.500000 0.113500 0.750000 O\n",
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"volume": 2624.0427763066923,
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"formula_full": "Rb16 Te8 S32 O60",
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{
"id": "mp-1175677",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.157562 0.000000 0.000000\n-1.676373 -5.589178 0.000000\n-1.609883 0.425413 -10.054023\nLi Mn Co O\n9 2 5 16\ndirect\n0.495047 0.876154 0.135076 Li\n0.512603 0.129963 0.381817 Li\n0.491956 0.372118 0.617753 Li\n0.511098 0.625351 0.868364 Li\n0.488902 0.374649 0.131636 Li\n0.508044 0.627882 0.382247 Li\n0.487397 0.870037 0.618183 Li\n0.504953 0.123846 0.864924 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.012579 0.256189 0.265266 Co\n0.987421 0.743811 0.734734 Co\n0.993841 0.743288 0.260290 Co\n0.000000 0.000000 0.500000 Co\n0.006159 0.256712 0.739710 Co\n0.778679 0.694471 0.053626 O\n0.760047 0.943359 0.312814 O\n0.773641 0.174214 0.565736 O\n0.777590 0.442412 0.824801 O\n0.785035 0.194410 0.059130 O\n0.760568 0.448200 0.299946 O\n0.760132 0.688961 0.573992 O\n0.787092 0.953183 0.823588 O\n0.212908 0.046817 0.176412 O\n0.239868 0.311039 0.426008 O\n0.239432 0.551800 0.700054 O\n0.214965 0.805590 0.940870 O\n0.222410 0.557588 0.175199 O\n0.226359 0.825786 0.434264 O\n0.239953 0.056641 0.687186 O\n0.221321 0.305529 0.946374 O\n",
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{
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"structure_string": "Ni3 S6 O24\n1.0\n8.930586 0.028569 0.019602\n5.044396 7.369549 0.019602\n5.044395 2.670418 6.868734\nNi S O\n3 6 24\ndirect\n0.151100 0.151100 0.151100 Ni\n0.644032 0.644032 0.644032 Ni\n0.848744 0.848744 0.848744 Ni\n0.041434 0.756815 0.456185 S\n0.456185 0.041434 0.756815 S\n0.756815 0.456185 0.041434 S\n0.248104 0.541511 0.955883 S\n0.541511 0.955883 0.248104 S\n0.955883 0.248104 0.541511 S\n0.109042 0.296387 0.507310 O\n0.296387 0.507310 0.109042 O\n0.997990 0.966864 0.332177 O\n0.507310 0.109042 0.296387 O\n0.025619 0.717613 0.650385 O\n0.243012 0.639426 0.366140 O\n0.366140 0.243012 0.639426 O\n0.332177 0.997990 0.966864 O\n0.639426 0.366140 0.243012 O\n0.040065 0.670926 0.992438 O\n0.283175 0.350157 0.969854 O\n0.350157 0.969854 0.283175 O\n0.650385 0.025619 0.717613 O\n0.717613 0.650385 0.025619 O\n0.966864 0.332177 0.997990 O\n0.373904 0.630476 0.758929 O\n0.670926 0.992438 0.040065 O\n0.630476 0.758929 0.373904 O\n0.758929 0.373904 0.630476 O\n0.969854 0.283175 0.350157 O\n0.479541 0.901942 0.697782 O\n0.992438 0.040065 0.670926 O\n0.697782 0.479541 0.901942 O\n0.901942 0.697782 0.479541 O\n",
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