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{
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"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n-0.069634 3.883743 0.041157\n-7.307501 2.104634 0.458971\n-1.891177 0.110678 9.918088\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.445587 0.970039 0.522587 Sr\n0.475685 0.063021 0.182496 Sr\n0.570084 0.961945 0.862613 Ca\n0.164157 0.719289 0.080201 Ti\n0.168886 0.654067 0.421318 Ti\n0.220117 0.548614 0.758226 Ti\n0.784851 0.464812 0.258246 Ti\n0.848989 0.339967 0.596975 Ti\n0.866641 0.281766 0.949382 Ti\n0.243646 0.540850 0.264694 N\n0.841069 0.329022 0.119667 N\n0.041667 0.908249 0.338787 O\n0.074404 0.763052 0.620417 O\n0.164328 0.683487 0.904401 O\n0.645404 0.743720 0.106524 O\n0.685968 0.626470 0.448856 O\n0.757672 0.481799 0.767342 O\n0.314789 0.402316 0.590078 O\n0.375696 0.268946 0.908119 O\n0.906736 0.259052 0.429055 O\n0.015402 0.104428 0.711450 O\n0.012215 0.003435 0.013263 O\n",
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{
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"structure_string": "Sm4 Lu4 O12\n1.0\n5.699036 0.000000 0.000000\n0.000000 5.958661 0.000000\n0.000000 0.000000 8.299142\nSm Lu O\n4 4 12\ndirect\n0.985379 0.054893 0.250000 Sm\n0.485379 0.445107 0.750000 Sm\n0.514621 0.554893 0.250000 Sm\n0.014621 0.945107 0.750000 Sm\n0.500000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.630404 0.062662 0.750000 O\n0.185571 0.188357 0.567748 O\n0.185571 0.188357 0.932252 O\n0.685571 0.311643 0.432252 O\n0.685571 0.311643 0.067748 O\n0.130404 0.437338 0.250000 O\n0.869596 0.562662 0.750000 O\n0.314429 0.688357 0.932252 O\n0.314429 0.688357 0.567748 O\n0.814429 0.811643 0.067748 O\n0.814429 0.811643 0.432252 O\n0.369596 0.937338 0.250000 O\n",
"nsites": 20,
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"formula_full": "Sm4 Lu4 O12",
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},
{
"id": "mp-1096399",
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"structure_string": "Ca2 Pt1 Au1\n1.0\n-5.436189 6.095688 8.615749\n5.436189 -6.095688 8.615749\n5.436189 6.095688 -8.615749\nCa Pt Au\n2 1 1\ndirect\n0.000000 0.234774 0.234774 Ca\n0.000000 0.765226 0.765226 Ca\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
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"volume": 1142.0110527343934,
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"formula_full": "Ca2 Pt1 Au1",
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"spacegroup": 71
},
{
"id": "mp-1176709",
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"structure_string": "Li4 Fe4 F12\n1.0\n6.132567 0.000000 0.000000\n0.000000 6.132567 0.000000\n0.000000 0.000000 6.132567\nLi Fe F\n4 4 12\ndirect\n0.878304 0.878304 0.878304 Li\n0.121696 0.378304 0.621696 Li\n0.621696 0.121696 0.378304 Li\n0.378304 0.621696 0.121696 Li\n0.161587 0.161587 0.161587 Fe\n0.338413 0.838413 0.661587 Fe\n0.661587 0.338413 0.838413 Fe\n0.838413 0.661587 0.338413 Fe\n0.013344 0.734913 0.620154 F\n0.265087 0.120154 0.486656 F\n0.120154 0.486656 0.265087 F\n0.379846 0.513344 0.765087 F\n0.234913 0.879846 0.986656 F\n0.486656 0.265087 0.120154 F\n0.513344 0.765087 0.379846 F\n0.765087 0.379846 0.513344 F\n0.620154 0.013344 0.734913 F\n0.879846 0.986656 0.234913 F\n0.734913 0.620154 0.013344 F\n0.986656 0.234913 0.879846 F\n",
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{
"id": "mp-558366",
"created_at": "2022-09-04T14:46:59.768927Z",
"structure_string": "Si8 O16\n1.0\n3.878788 0.000000 0.000000\n0.000000 8.748041 0.000000\n0.000000 0.000000 9.840364\nSi O\n8 16\ndirect\n0.345819 0.325970 0.607888 Si\n0.654181 0.674030 0.607888 Si\n0.345819 0.825970 0.892112 Si\n0.654181 0.174030 0.892112 Si\n0.345819 0.174030 0.107888 Si\n0.654181 0.825970 0.107888 Si\n0.345819 0.674030 0.392112 Si\n0.654181 0.325970 0.392112 Si\n0.000000 0.355675 0.500000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.300207 0.000000 O\n0.500000 0.500000 0.364430 O\n0.000000 0.144325 0.000000 O\n0.500000 0.000000 0.135570 O\n0.500000 0.199793 0.500000 O\n0.500000 0.000000 0.864430 O\n0.500000 0.699793 0.000000 O\n0.000000 0.644325 0.500000 O\n0.500000 0.750000 0.750000 O\n0.500000 0.500000 0.635570 O\n0.500000 0.250000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.000000 0.855675 0.000000 O\n0.500000 0.800207 0.500000 O\n",
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"elements": [
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"spacegroup": 50
},
{
"id": "mp-1224862",
"created_at": "2022-09-04T14:46:55.759248Z",
"structure_string": "Ga4 Bi3 As1\n1.0\n14.399134 -2.250023 0.000000\n14.399134 2.250023 0.000000\n14.047543 0.000000 3.881262\nGa Bi As\n4 3 1\ndirect\n0.057912 0.057912 0.057912 Ga\n0.812080 0.812080 0.812080 Ga\n0.563963 0.563963 0.563963 Ga\n0.317389 0.317389 0.317389 Ga\n0.747551 0.747551 0.747551 Bi\n0.499617 0.499617 0.499617 Bi\n0.251974 0.251974 0.251974 Bi\n0.999514 0.999514 0.999514 As\n",
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],
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"volume": 251.49322311532086,
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"formula_full": "Ga4 Bi3 As1",
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"energy": -28.34534114,
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{
"id": "mp-14691",
"created_at": "2022-09-04T14:46:58.651107Z",
"structure_string": "Na4 Er4 P16 O48\n1.0\n13.200633 0.000000 0.000000\n0.000000 7.250637 0.000000\n0.000000 7.162484 9.765318\nNa Er P O\n4 4 16 48\ndirect\n0.223542 0.560907 0.939499 Na\n0.276458 0.560907 0.439499 Na\n0.776458 0.439093 0.060501 Na\n0.723542 0.439093 0.560501 Na\n0.722133 0.033221 0.478315 Er\n0.222133 0.966779 0.021685 Er\n0.277867 0.966779 0.521685 Er\n0.777867 0.033221 0.978315 Er\n0.115014 0.391099 0.235542 P\n0.396015 0.495293 0.255243 P\n0.103985 0.495293 0.755243 P\n0.603985 0.504707 0.744757 P\n0.615014 0.608901 0.264458 P\n0.896015 0.504707 0.244757 P\n0.384986 0.391099 0.735542 P\n0.884986 0.608901 0.764458 P\n0.627179 0.845477 0.801186 P\n0.093317 0.940339 0.292932 P\n0.406683 0.940339 0.792932 P\n0.906683 0.059661 0.707068 P\n0.127179 0.154523 0.698814 P\n0.372821 0.154523 0.198814 P\n0.872821 0.845477 0.301186 P\n0.593317 0.059661 0.207068 P\n0.650655 0.395491 0.396778 O\n0.150655 0.604509 0.103222 O\n0.349345 0.604509 0.603222 O\n0.849345 0.395491 0.896778 O\n0.663710 0.148824 0.088175 O\n0.163710 0.851176 0.411825 O\n0.336290 0.851176 0.911825 O\n0.836290 0.148824 0.588175 O\n0.833629 0.291710 0.301459 O\n0.333629 0.708290 0.198541 O\n0.166371 0.708290 0.698541 O\n0.666371 0.291710 0.801459 O\n0.885023 0.691073 0.093884 O\n0.385023 0.308927 0.406116 O\n0.114977 0.308927 0.906116 O\n0.614977 0.691073 0.593884 O\n0.614731 0.121695 0.303138 O\n0.792647 0.832972 0.393247 O\n0.114731 0.878305 0.196862 O\n0.885269 0.121695 0.803138 O\n0.865799 0.020898 0.149172 O\n0.365799 0.979102 0.350828 O\n0.134201 0.979102 0.850828 O\n0.634201 0.020898 0.649172 O\n0.518939 0.857460 0.857970 O\n0.018939 0.142540 0.642030 O\n0.481061 0.142540 0.142030 O\n0.981061 0.857460 0.357970 O\n0.987995 0.569456 0.712073 O\n0.487995 0.430544 0.787927 O\n0.012005 0.430544 0.287927 O\n0.512005 0.569456 0.212073 O\n0.626037 0.592408 0.837154 O\n0.126037 0.407592 0.662846 O\n0.373963 0.407592 0.162846 O\n0.873963 0.592408 0.337154 O\n0.918165 0.784252 0.798863 O\n0.418165 0.215748 0.701137 O\n0.081835 0.215748 0.201137 O\n0.581835 0.784252 0.298863 O\n0.814107 0.723725 0.645059 O\n0.314107 0.276275 0.854941 O\n0.185893 0.276275 0.354941 O\n0.685893 0.723725 0.145059 O\n0.707353 0.832972 0.893247 O\n0.207353 0.167028 0.606753 O\n0.292647 0.167028 0.106753 O\n0.385269 0.878305 0.696862 O\n",
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"spacegroup": 14
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{
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"structure_string": "Li12 V8 P12 O48\n1.0\n8.740084 0.000000 0.000000\n0.000000 8.753078 0.000000\n0.000000 8.619152 12.243724\nLi V P O\n12 8 12 48\ndirect\n0.588307 0.886442 0.193735 Li\n0.088307 0.113558 0.306265 Li\n0.411693 0.113558 0.806265 Li\n0.911693 0.886442 0.693735 Li\n0.192192 0.810520 0.259964 Li\n0.692192 0.189480 0.240036 Li\n0.807808 0.189480 0.740036 Li\n0.307808 0.810520 0.759964 Li\n0.221815 0.526975 0.176820 Li\n0.721815 0.473025 0.323180 Li\n0.778185 0.473025 0.823180 Li\n0.278185 0.526975 0.676820 Li\n0.529006 0.862018 0.389896 V\n0.029006 0.137982 0.110104 V\n0.470994 0.137982 0.610104 V\n0.970994 0.862018 0.889896 V\n0.539231 0.637832 0.110429 V\n0.039231 0.362168 0.389571 V\n0.460769 0.362168 0.889571 V\n0.960769 0.637832 0.610429 V\n0.251120 0.955555 0.007931 P\n0.751120 0.044445 0.492069 P\n0.748880 0.044445 0.992069 P\n0.248880 0.955555 0.507931 P\n0.397326 0.542725 0.351589 P\n0.897326 0.457275 0.148411 P\n0.602674 0.457275 0.648411 P\n0.102674 0.542725 0.851589 P\n0.384508 0.248000 0.147516 P\n0.884508 0.752000 0.352484 P\n0.615492 0.752000 0.852484 P\n0.115492 0.248000 0.647516 P\n0.179136 0.973132 0.096156 O\n0.679136 0.026868 0.403844 O\n0.820864 0.026868 0.903844 O\n0.320864 0.973132 0.596156 O\n0.364256 0.963713 0.427786 O\n0.864256 0.036287 0.072214 O\n0.635744 0.036287 0.572214 O\n0.135744 0.963713 0.927786 O\n0.001670 0.914137 0.280997 O\n0.501670 0.085863 0.219003 O\n0.998330 0.085863 0.719003 O\n0.498330 0.914137 0.780997 O\n0.633469 0.885701 0.065358 O\n0.133469 0.114299 0.434642 O\n0.366531 0.114299 0.934642 O\n0.866531 0.885701 0.565358 O\n0.715888 0.821201 0.319603 O\n0.215888 0.178799 0.180397 O\n0.284112 0.178799 0.680397 O\n0.784112 0.821201 0.819603 O\n0.330958 0.761991 0.069988 O\n0.830958 0.238009 0.430012 O\n0.669042 0.238009 0.930012 O\n0.169042 0.761991 0.569988 O\n0.386000 0.720287 0.351608 O\n0.886000 0.279713 0.148392 O\n0.614000 0.279713 0.648392 O\n0.114000 0.720287 0.851608 O\n0.551325 0.631697 0.540909 O\n0.051325 0.368303 0.959091 O\n0.448675 0.368303 0.459091 O\n0.948675 0.631697 0.040909 O\n0.236486 0.524460 0.313905 O\n0.736486 0.475540 0.186095 O\n0.763514 0.475540 0.686095 O\n0.263514 0.524460 0.813905 O\n0.019555 0.409276 0.237789 O\n0.519555 0.590724 0.262211 O\n0.980445 0.590724 0.762211 O\n0.480445 0.409276 0.737789 O\n0.409153 0.400113 0.168555 O\n0.909153 0.599887 0.331445 O\n0.590847 0.599887 0.831445 O\n0.090847 0.400113 0.668555 O\n0.412708 0.324562 0.027863 O\n0.912708 0.675438 0.472137 O\n0.587292 0.675438 0.972137 O\n0.087292 0.324562 0.527863 O\n",
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{
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