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{
"id": "mp-1183295",
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{
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{
"id": "mp-1189708",
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"structure_string": "Na3 Ag3 W2 O6 F6\n1.0\n9.883148 -2.918937 0.000000\n9.883148 2.918937 0.000000\n9.021055 0.000000 4.981704\nNa Ag W O F\n3 3 2 6 6\ndirect\n0.133668 0.133668 0.133668 Na\n0.866332 0.866332 0.866332 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ag\n0.370187 0.370187 0.370187 Ag\n0.629813 0.629813 0.629813 Ag\n0.254154 0.254154 0.254154 W\n0.745846 0.745846 0.745846 W\n0.576595 0.249151 0.020686 O\n0.249151 0.020686 0.576595 O\n0.020686 0.576595 0.249151 O\n0.423405 0.750849 0.979314 O\n0.750849 0.979314 0.423405 O\n0.979314 0.423405 0.750849 O\n0.070787 0.761663 0.554440 F\n0.761663 0.554440 0.070787 F\n0.554440 0.070787 0.761663 F\n0.929213 0.238337 0.445560 F\n0.238337 0.445560 0.929213 F\n0.445560 0.929213 0.238337 F\n",
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},
{
"id": "mp-674984",
"created_at": "2022-09-04T14:39:46.869842Z",
"structure_string": "Cu2 Si4 P6\n1.0\n1.819170 11.330981 0.000000\n-1.819170 11.330981 0.000000\n0.000000 0.503819 6.421939\nCu Si P\n2 4 6\ndirect\n0.268384 0.268384 0.254920 Cu\n0.360479 0.360479 0.881719 Cu\n0.843295 0.843295 0.369411 Si\n0.626431 0.626431 0.123270 Si\n0.751590 0.751590 0.767256 Si\n0.122000 0.122000 0.625813 Si\n0.379844 0.379844 0.204597 P\n0.725606 0.725606 0.105770 P\n0.849171 0.849171 0.707061 P\n0.082333 0.082333 0.970928 P\n0.221468 0.221468 0.586939 P\n0.581901 0.581901 0.464817 P\n",
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{
"id": "mp-1022604",
"created_at": "2022-09-04T14:40:01.110989Z",
"structure_string": "Mg12 Zn2 Si2\n1.0\n4.823345 0.000000 0.000000\n0.000000 6.444737 0.000000\n0.000000 0.000000 10.409993\nMg Zn Si\n12 2 2\ndirect\n0.500000 0.249188 0.584933 Mg\n0.500000 0.750812 0.584933 Mg\n0.000000 0.251367 0.412062 Mg\n0.000000 0.748633 0.412062 Mg\n0.000000 0.000000 0.669055 Mg\n0.000000 0.000000 0.169144 Mg\n0.500000 0.749188 0.084933 Mg\n0.500000 0.250812 0.084933 Mg\n0.000000 0.751367 0.912062 Mg\n0.000000 0.248633 0.912062 Mg\n0.000000 0.500000 0.169055 Mg\n0.000000 0.500000 0.669144 Mg\n0.500000 0.000000 0.833637 Zn\n0.500000 0.500000 0.333637 Zn\n0.500000 0.000000 0.334179 Si\n0.500000 0.500000 0.834179 Si\n",
"nsites": 16,
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"elements": [
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"density": 2.4561918720962796,
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"volume": 323.59661015027876,
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"formula_full": "Mg12 Zn2 Si2",
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"spacegroup": 38
},
{
"id": "mp-1185507",
"created_at": "2022-09-04T14:40:01.141598Z",
"structure_string": "Lu1 Ag1 Hg2\n1.0\n0.000000 3.510812 3.510812\n3.510812 0.000000 3.510812\n3.510812 3.510812 0.000000\nLu Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"formula_full": "Lu1 Ag1 Hg2",
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{
"id": "mp-1196063",
"created_at": "2022-09-04T14:40:01.157667Z",
"structure_string": "Ga16 Se16 O56\n1.0\n6.686548 0.000000 0.000000\n0.000000 12.867940 0.000000\n0.000000 0.000000 13.571057\nGa Se O\n16 16 56\ndirect\n0.476703 0.377741 0.473097 Ga\n0.023297 0.122259 0.473097 Ga\n0.976703 0.622259 0.026903 Ga\n0.523297 0.877741 0.026903 Ga\n0.523297 0.622259 0.526903 Ga\n0.976703 0.877741 0.526903 Ga\n0.023297 0.377741 0.973097 Ga\n0.476703 0.122259 0.973097 Ga\n0.250000 0.250000 0.296601 Ga\n0.750000 0.750000 0.203399 Ga\n0.750000 0.750000 0.703399 Ga\n0.250000 0.250000 0.796601 Ga\n0.750000 0.250000 0.331132 Ga\n0.250000 0.750000 0.168868 Ga\n0.250000 0.750000 0.668868 Ga\n0.750000 0.250000 0.831132 Ga\n0.517476 0.134109 0.535380 Se\n0.982524 0.365891 0.535380 Se\n0.017476 0.865891 0.964620 Se\n0.482524 0.634109 0.964620 Se\n0.482524 0.865891 0.464620 Se\n0.017476 0.634109 0.464620 Se\n0.982524 0.134109 0.035380 Se\n0.517476 0.365891 0.035380 Se\n0.507110 0.447652 0.718299 Se\n0.992890 0.052348 0.718299 Se\n0.007110 0.552348 0.781701 Se\n0.492890 0.947652 0.781701 Se\n0.492890 0.552348 0.281701 Se\n0.007110 0.947652 0.281701 Se\n0.992890 0.447652 0.218299 Se\n0.507110 0.052348 0.218299 Se\n0.511708 0.475601 0.589312 O\n0.988292 0.024399 0.589312 O\n0.011708 0.524399 0.910688 O\n0.488292 0.975601 0.910688 O\n0.488292 0.524399 0.410688 O\n0.011708 0.975601 0.410688 O\n0.988292 0.475601 0.089312 O\n0.511708 0.024399 0.089312 O\n0.487280 0.262311 0.564554 O\n0.012720 0.237689 0.564554 O\n0.987280 0.737689 0.935446 O\n0.512720 0.762311 0.935446 O\n0.512720 0.737689 0.435446 O\n0.987280 0.762311 0.435446 O\n0.012720 0.262311 0.064554 O\n0.487280 0.237689 0.064554 O\n0.484621 0.296711 0.352391 O\n0.015379 0.203289 0.352391 O\n0.984621 0.703289 0.147609 O\n0.515379 0.796711 0.147609 O\n0.515379 0.703289 0.647609 O\n0.984621 0.796711 0.647609 O\n0.015379 0.296711 0.852391 O\n0.484621 0.203289 0.852391 O\n0.711581 0.134086 0.446506 O\n0.788419 0.365914 0.446506 O\n0.211581 0.865914 0.053494 O\n0.288419 0.634086 0.053494 O\n0.288419 0.865914 0.553494 O\n0.211581 0.634086 0.553494 O\n0.788419 0.134086 0.946506 O\n0.711581 0.365914 0.946506 O\n0.293364 0.371487 0.719655 O\n0.206636 0.128513 0.719655 O\n0.793364 0.628513 0.780345 O\n0.706636 0.871487 0.780345 O\n0.706636 0.628513 0.280345 O\n0.793364 0.871487 0.280345 O\n0.206636 0.371487 0.219655 O\n0.293364 0.128513 0.219655 O\n0.320045 0.108603 0.455269 O\n0.179955 0.391397 0.455269 O\n0.820045 0.891397 0.044731 O\n0.679955 0.608603 0.044731 O\n0.679955 0.891397 0.544731 O\n0.820045 0.608603 0.544731 O\n0.179955 0.108603 0.955269 O\n0.320045 0.391397 0.955269 O\n0.699658 0.361169 0.729544 O\n0.800342 0.138831 0.729544 O\n0.199658 0.638831 0.770456 O\n0.300342 0.861169 0.770456 O\n0.300342 0.638831 0.270456 O\n0.199658 0.861169 0.270456 O\n0.800342 0.361169 0.229544 O\n0.699658 0.138831 0.229544 O\n",
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"formula_full": "Ga16 Se16 O56",
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{
"id": "mp-861245",
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"structure_string": "Li1 Ag1 F4\n1.0\n3.236195 3.445716 0.000000\n-3.236195 3.445716 0.000000\n0.000000 0.547271 3.534288\nLi Ag F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ag\n0.708557 0.708557 0.058692 F\n0.195858 0.804142 0.500000 F\n0.804142 0.195858 0.500000 F\n0.291443 0.291443 0.941308 F\n",
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{
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"structure_string": "Na2 Sb6 O16\n1.0\n4.863283 0.000000 0.000000\n0.000000 5.769172 0.000000\n0.000000 1.341570 10.603051\nNa Sb O\n2 6 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Sb\n0.025960 0.241480 0.249906 Sb\n0.525960 0.758520 0.250094 Sb\n0.000000 0.500000 0.500000 Sb\n0.474040 0.241480 0.749906 Sb\n0.974040 0.758520 0.750094 Sb\n0.210501 0.294285 0.084298 O\n0.351167 0.764306 0.081414 O\n0.726893 0.482869 0.172176 O\n0.798629 0.998660 0.185302 O\n0.298629 0.001340 0.314698 O\n0.226893 0.517131 0.327824 O\n0.851167 0.235694 0.418586 O\n0.710501 0.705715 0.415702 O\n0.289499 0.294285 0.584298 O\n0.148833 0.764306 0.581414 O\n0.773107 0.482869 0.672176 O\n0.701371 0.998660 0.685302 O\n0.201371 0.001340 0.814698 O\n0.273107 0.517131 0.827824 O\n0.648833 0.235694 0.918586 O\n0.789499 0.705715 0.915702 O\n",
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{
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"structure_string": "Ba4 Sn4 S8\n1.0\n12.518213 0.000000 0.000000\n0.000000 6.189139 0.000000\n0.000000 0.523513 6.334232\nBa Sn S\n4 4 8\ndirect\n0.876734 0.046050 0.242170 Ba\n0.376734 0.953950 0.257830 Ba\n0.123266 0.953950 0.757830 Ba\n0.623266 0.046050 0.742170 Ba\n0.867553 0.524346 0.719453 Sn\n0.132447 0.475654 0.280547 Sn\n0.367553 0.475654 0.780547 Sn\n0.632447 0.524346 0.219453 Sn\n0.837013 0.552410 0.127305 S\n0.337013 0.447590 0.372695 S\n0.162987 0.447590 0.872695 S\n0.662987 0.552410 0.627305 S\n0.623128 0.105573 0.238391 S\n0.876872 0.105573 0.738391 S\n0.376872 0.894427 0.761609 S\n0.123128 0.894427 0.261609 S\n",
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"updated_at": "2021-11-28T01:34:45.474000Z",
"spacegroup": 14
},
{
"id": "mp-559128",
"created_at": "2022-09-04T14:40:01.499532Z",
"structure_string": "Ca8 Te8 C8 O40\n1.0\n7.128911 0.000000 0.000000\n0.000000 10.705113 0.000000\n0.000000 0.000000 11.256974\nCa Te C O\n8 8 8 40\ndirect\n0.015440 0.490037 0.172076 Ca\n0.015440 0.990037 0.327924 Ca\n0.515440 0.009963 0.172076 Ca\n0.515440 0.509963 0.327924 Ca\n0.484560 0.990037 0.827924 Ca\n0.484560 0.490037 0.672076 Ca\n0.984560 0.509963 0.827924 Ca\n0.984560 0.009963 0.672076 Ca\n0.403492 0.631880 0.016328 Te\n0.096508 0.131880 0.983672 Te\n0.403492 0.131880 0.483672 Te\n0.596508 0.368120 0.983672 Te\n0.903492 0.368120 0.483672 Te\n0.903492 0.868120 0.016328 Te\n0.096508 0.631880 0.516328 Te\n0.596508 0.868120 0.516328 Te\n0.263459 0.256422 0.739535 C\n0.736541 0.243578 0.239535 C\n0.236541 0.256422 0.239535 C\n0.763459 0.243578 0.739535 C\n0.736541 0.743578 0.260465 C\n0.763459 0.743578 0.760465 C\n0.236541 0.756422 0.260465 C\n0.263459 0.756422 0.760465 C\n0.018864 0.474199 0.609248 O\n0.355594 0.275161 0.640515 O\n0.518864 0.525801 0.890752 O\n0.644406 0.224839 0.140515 O\n0.725560 0.649709 0.694363 O\n0.156473 0.578362 0.997800 O\n0.225560 0.850291 0.694363 O\n0.981136 0.025801 0.109248 O\n0.725560 0.149709 0.805637 O\n0.355594 0.775161 0.859485 O\n0.781296 0.857440 0.229297 O\n0.855594 0.724839 0.859485 O\n0.343527 0.578362 0.497800 O\n0.225560 0.350291 0.805637 O\n0.855594 0.224839 0.640515 O\n0.144406 0.275161 0.140515 O\n0.644406 0.724839 0.359485 O\n0.774440 0.149709 0.305637 O\n0.018864 0.974199 0.890752 O\n0.781296 0.357440 0.270703 O\n0.281296 0.142560 0.270703 O\n0.843527 0.421638 0.002200 O\n0.218704 0.642560 0.729297 O\n0.718704 0.357440 0.770703 O\n0.656473 0.921638 0.997800 O\n0.274440 0.350291 0.305637 O\n0.774440 0.649709 0.194363 O\n0.481136 0.474199 0.109248 O\n0.274440 0.850291 0.194363 O\n0.656473 0.421638 0.502200 O\n0.218704 0.142560 0.770703 O\n0.156473 0.078362 0.502200 O\n0.981136 0.525801 0.390752 O\n0.343527 0.078362 0.002200 O\n0.281296 0.642560 0.229297 O\n0.843527 0.921638 0.497800 O\n0.718704 0.857440 0.729297 O\n0.481136 0.974199 0.390752 O\n0.518864 0.025801 0.609248 O\n0.144406 0.775161 0.359485 O\n",
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],
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"volume_molar": 8.08364141400656,
"formula_full": "Ca8 Te8 C8 O40",
"formula_reduced": "CaTeCO5",
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"energy_uncorrected": -428.84550574,
"band_gap": 3.7337,
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"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.950000Z",
"spacegroup": 61
},
{
"id": "mp-1205730",
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"structure_string": "Zr1 Zn3 F6\n1.0\n-2.378715 -3.869186 1.823928\n-5.300628 5.973482 -0.797342\n1.495857 3.191848 -7.202636\nZr Zn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.569865 0.169652 0.755902 F\n0.430135 0.830348 0.244098 F\n0.925047 0.987035 0.718042 F\n0.074953 0.012965 0.281958 F\n0.436288 0.830871 0.799114 F\n0.563712 0.169129 0.200886 F\n",
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"elements": [
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],
"chemical_system": "F-Zn-Zr",
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"volume": 201.46813609234022,
"volume_molar": 12.132694742029091,
"formula_full": "Zr1 Zn3 F6",
"formula_reduced": "ZrZn3F6",
"formula_anonymous": "AB3C6",
"energy": -49.08694682,
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"updated_at": "2021-11-28T01:34:45.580000Z",
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}
]
}