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{
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{
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"structure_string": "Sm8 Al53 Si17 Ru12\n1.0\n11.484910 0.000000 0.000000\n0.003389 11.496619 0.000000\n0.005404 0.013562 11.573906\nSm Al Si Ru\n8 53 17 12\ndirect\n0.678289 0.677856 0.677312 Sm\n0.322670 0.677678 0.322106 Sm\n0.322551 0.323010 0.677201 Sm\n0.677812 0.323067 0.322733 Sm\n0.323108 0.322825 0.323466 Sm\n0.676811 0.321597 0.676819 Sm\n0.677345 0.676920 0.322399 Sm\n0.321383 0.676392 0.677186 Sm\n0.873621 0.874429 0.636764 Al\n0.874351 0.634907 0.872675 Al\n0.634668 0.873463 0.872847 Al\n0.126156 0.874645 0.363269 Al\n0.126333 0.634561 0.125498 Al\n0.361989 0.874356 0.126828 Al\n0.125377 0.126024 0.636629 Al\n0.125215 0.360780 0.874651 Al\n0.360469 0.124688 0.873934 Al\n0.874604 0.126107 0.361871 Al\n0.875290 0.362127 0.126576 Al\n0.634548 0.125328 0.126168 Al\n0.125551 0.126503 0.362991 Al\n0.125780 0.364036 0.126849 Al\n0.364794 0.125057 0.126770 Al\n0.873426 0.125576 0.636184 Al\n0.873851 0.365440 0.872812 Al\n0.637749 0.125212 0.873562 Al\n0.873854 0.874089 0.363212 Al\n0.874225 0.636391 0.126280 Al\n0.637983 0.873650 0.126121 Al\n0.125620 0.873221 0.635774 Al\n0.125090 0.638476 0.874084 Al\n0.365997 0.872649 0.873168 Al\n0.500282 0.676615 0.887423 Al\n0.677804 0.887063 0.499248 Al\n0.886679 0.498781 0.677622 Al\n0.886637 0.678814 0.498841 Al\n0.498958 0.887367 0.677205 Al\n0.677829 0.499414 0.887348 Al\n0.499988 0.677662 0.113284 Al\n0.321183 0.886726 0.500137 Al\n0.113991 0.499546 0.320721 Al\n0.113780 0.678678 0.498562 Al\n0.499743 0.887010 0.320804 Al\n0.321543 0.498762 0.113300 Al\n0.500044 0.320177 0.887049 Al\n0.320424 0.114132 0.499900 Al\n0.114024 0.498633 0.679252 Al\n0.113698 0.321101 0.499673 Al\n0.498583 0.114402 0.678774 Al\n0.321130 0.499117 0.887195 Al\n0.499793 0.320947 0.113496 Al\n0.679114 0.114047 0.498573 Al\n0.886527 0.499778 0.321148 Al\n0.886211 0.320470 0.499863 Al\n0.499917 0.114368 0.321484 Al\n0.678627 0.499037 0.113322 Al\n0.500038 0.499849 0.500083 Al\n0.849315 0.845141 0.003136 Al\n0.843916 0.005051 0.843174 Al\n0.001193 0.846130 0.837979 Al\n0.154899 0.849511 0.002597 Al\n0.999846 0.499320 0.999785 Si\n0.499949 0.999676 0.999916 Si\n0.999835 0.999790 0.499821 Si\n0.500389 0.499862 0.741450 Si\n0.499757 0.741205 0.499940 Si\n0.740562 0.499706 0.499783 Si\n0.499944 0.499782 0.258667 Si\n0.259694 0.499796 0.499565 Si\n0.499911 0.258957 0.500076 Si\n0.151271 0.002898 0.161617 Si\n0.999693 0.850491 0.164916 Si\n0.155133 0.152523 0.995977 Si\n0.155162 0.003714 0.840964 Si\n0.004657 0.160280 0.845405 Si\n0.849684 0.157379 0.002289 Si\n0.848132 0.001088 0.163594 Si\n0.996801 0.154204 0.157811 Si\n0.695656 0.694872 0.000997 Ru\n0.692486 0.001338 0.692756 Ru\n0.000436 0.691970 0.691445 Ru\n0.304761 0.695459 0.000804 Ru\n0.303273 0.001295 0.304209 Ru\n0.000752 0.695413 0.303218 Ru\n0.301941 0.300533 0.000692 Ru\n0.303239 0.000834 0.695122 Ru\n0.000699 0.303109 0.695084 Ru\n0.698694 0.301300 0.001146 Ru\n0.695395 0.000632 0.303444 Ru\n0.999869 0.303181 0.303579 Ru\n",
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{
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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Th4 Ni8 P8\n1.0\n3.938509 0.000000 0.000000\n0.000000 8.236959 0.000000\n0.000000 0.000000 9.802726\nTh Ni P\n4 8 8\ndirect\n0.250000 0.259900 0.669583 Th\n0.750000 0.740100 0.330417 Th\n0.250000 0.759900 0.830417 Th\n0.750000 0.240100 0.169583 Th\n0.750000 0.082614 0.451511 Ni\n0.250000 0.917386 0.548489 Ni\n0.750000 0.582614 0.048489 Ni\n0.250000 0.417386 0.951511 Ni\n0.250000 0.952319 0.123602 Ni\n0.750000 0.047681 0.876398 Ni\n0.250000 0.452319 0.376398 Ni\n0.750000 0.547681 0.623602 Ni\n0.250000 0.143333 0.950878 P\n0.750000 0.856667 0.049122 P\n0.250000 0.643333 0.549122 P\n0.750000 0.356667 0.450878 P\n0.250000 0.530921 0.161065 P\n0.750000 0.469079 0.838935 P\n0.250000 0.030921 0.338935 P\n0.750000 0.969079 0.661065 P\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Ni",
"P"
],
"chemical_system": "Ni-P-Th",
"density": 8.592085937980103,
"density_atomic": 0.06289040413370821,
"volume": 318.01353919556595,
"volume_molar": 9.575611483107377,
"formula_full": "Th4 Ni8 P8",
"formula_reduced": "Th(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -140.17115542,
"energy_per_atom": -7.0085577709999995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.17115542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039481,
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"updated_at": "2021-11-28T01:35:44.722000Z",
"spacegroup": 62
},
{
"id": "mp-1211154",
"created_at": "2022-09-04T14:42:21.522773Z",
"structure_string": "Na6 Ca8 Ti2 Si8 O32 F4\n1.0\n5.689929 0.000000 0.000000\n0.000000 7.458434 0.000000\n0.000000 0.007251 18.819196\nNa Ca Ti Si O F\n6 8 2 8 32 4\ndirect\n0.348845 0.623102 0.249298 Na\n0.848845 0.376898 0.750702 Na\n0.847600 0.858760 0.245956 Na\n0.347600 0.141240 0.754044 Na\n0.340707 0.612300 0.752912 Na\n0.840707 0.387700 0.247088 Na\n0.182907 0.877026 0.552180 Ca\n0.682907 0.122974 0.447820 Ca\n0.000449 0.627914 0.061728 Ca\n0.500449 0.372086 0.938272 Ca\n0.199195 0.373913 0.565549 Ca\n0.699195 0.626087 0.434451 Ca\n0.500482 0.876077 0.939999 Ca\n0.000482 0.123923 0.060001 Ca\n0.310862 0.123103 0.236486 Ti\n0.810862 0.876897 0.763514 Ti\n0.495160 0.408707 0.108578 Si\n0.995160 0.591293 0.891422 Si\n0.199843 0.840463 0.387776 Si\n0.699843 0.159537 0.612224 Si\n0.202202 0.407702 0.391334 Si\n0.702202 0.592298 0.608666 Si\n0.495823 0.840766 0.110361 Si\n0.995823 0.159234 0.889639 Si\n0.488200 0.935784 0.188816 O\n0.988200 0.064216 0.811184 O\n0.739076 0.881806 0.067957 O\n0.239076 0.118194 0.932043 O\n0.737547 0.369106 0.065389 O\n0.237547 0.630894 0.934611 O\n0.485452 0.310182 0.186276 O\n0.985452 0.689818 0.813724 O\n0.077467 0.860526 0.679531 O\n0.577467 0.139474 0.320469 O\n0.222213 0.937039 0.309538 O\n0.722213 0.062961 0.690462 O\n0.492598 0.624164 0.130280 O\n0.992598 0.375836 0.869720 O\n0.242760 0.308772 0.313290 O\n0.742760 0.691228 0.686710 O\n0.446234 0.641058 0.575793 O\n0.946234 0.358942 0.424207 O\n0.045235 0.127934 0.190760 O\n0.545235 0.872066 0.809240 O\n0.269881 0.370164 0.057275 O\n0.769881 0.629836 0.942725 O\n0.953416 0.885948 0.427979 O\n0.453416 0.114052 0.572021 O\n0.413753 0.377536 0.448182 O\n0.913753 0.622464 0.551818 O\n0.419855 0.875248 0.441100 O\n0.919855 0.124752 0.558900 O\n0.197122 0.622742 0.367720 O\n0.697122 0.377258 0.632280 O\n0.270622 0.881732 0.059774 O\n0.770622 0.118268 0.940226 O\n0.689022 0.626069 0.313816 F\n0.189022 0.373931 0.686184 F\n0.006472 0.621484 0.183541 F\n0.506472 0.378516 0.816459 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Ti",
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"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.84215501184557,
"density_atomic": 0.07512693772239393,
"volume": 798.6482854087519,
"volume_molar": 8.015953987440264,
"formula_full": "Na6 Ca8 Ti2 Si8 O32 F4",
"formula_reduced": "Na3Ca4TiSi4(O8F)2",
"formula_anonymous": "AB2C3D4E4F16",
"energy": -433.7820096,
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"energy_uncorrected": -409.9500096,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.1429531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.843000Z",
"spacegroup": 4
}
]
}