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{
"id": "mp-766465",
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"structure_string": "Sr8 Mn4 C4 O12 F20\n1.0\n9.064117 0.000000 0.000000\n0.000000 5.585562 0.000000\n0.000000 4.069072 13.357540\nSr Mn C O F\n8 4 4 12 20\ndirect\n0.891598 0.693831 0.098014 Sr\n0.354864 0.691640 0.085904 Sr\n0.854864 0.308360 0.414096 Sr\n0.391598 0.306169 0.401986 Sr\n0.608402 0.693831 0.598014 Sr\n0.145136 0.691640 0.585904 Sr\n0.645136 0.308360 0.914096 Sr\n0.108402 0.306169 0.901986 Sr\n0.873493 0.191083 0.672057 Mn\n0.373493 0.808917 0.827943 Mn\n0.626507 0.191083 0.172057 Mn\n0.126507 0.808917 0.327943 Mn\n0.376872 0.180969 0.636428 C\n0.876872 0.819031 0.863572 C\n0.123128 0.180969 0.136428 C\n0.623128 0.819031 0.363572 C\n0.380600 0.413768 0.583662 O\n0.372417 0.136436 0.733654 O\n0.877455 0.994912 0.905981 O\n0.119400 0.413768 0.083662 O\n0.377455 0.005088 0.594019 O\n0.872417 0.863564 0.766346 O\n0.127583 0.136436 0.233654 O\n0.622545 0.994912 0.405981 O\n0.880600 0.586232 0.916338 O\n0.122545 0.005088 0.094019 O\n0.627583 0.863564 0.266346 O\n0.619400 0.586232 0.416338 O\n0.951537 0.655383 0.271944 F\n0.277452 0.678814 0.263155 F\n0.127907 0.481653 0.431931 F\n0.627907 0.518347 0.068069 F\n0.510139 0.926336 0.910687 F\n0.711147 0.110274 0.576294 F\n0.777452 0.321186 0.236845 F\n0.451537 0.344617 0.228056 F\n0.211147 0.889726 0.923706 F\n0.010139 0.073664 0.589313 F\n0.989861 0.926336 0.410687 F\n0.788853 0.110274 0.076294 F\n0.548463 0.655383 0.771944 F\n0.222548 0.678814 0.763155 F\n0.288853 0.889726 0.423706 F\n0.489861 0.073664 0.089313 F\n0.372093 0.481653 0.931931 F\n0.872093 0.518347 0.568069 F\n0.722548 0.321186 0.736845 F\n0.048463 0.344617 0.728056 F\n",
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{
"id": "mp-1200293",
"created_at": "2022-09-04T14:48:08.760079Z",
"structure_string": "K16 Ag8 Sn12 S36 O8\n1.0\n27.422773 0.000000 0.000000\n0.000000 7.862954 0.000000\n0.000000 2.332508 10.269012\nK Ag Sn S O\n16 8 12 36 8\ndirect\n0.250000 0.673060 0.771609 K\n0.750000 0.326940 0.228391 K\n0.250000 0.092560 0.386040 K\n0.750000 0.907440 0.613960 K\n0.250000 0.191536 0.980122 K\n0.750000 0.808464 0.019878 K\n0.250000 0.562895 0.401054 K\n0.750000 0.437105 0.598946 K\n0.560431 0.236449 0.618739 K\n0.060431 0.763551 0.381261 K\n0.439569 0.763551 0.381261 K\n0.939569 0.236449 0.618739 K\n0.567225 0.825556 0.079113 K\n0.067225 0.174444 0.920887 K\n0.432775 0.174444 0.920887 K\n0.932775 0.825556 0.079113 K\n0.375826 0.355297 0.312994 Ag\n0.875826 0.644703 0.687006 Ag\n0.624174 0.644703 0.687006 Ag\n0.124174 0.355297 0.312994 Ag\n0.372628 0.516283 0.666466 Ag\n0.872628 0.483717 0.333534 Ag\n0.627372 0.483717 0.333534 Ag\n0.127372 0.516283 0.666466 Ag\n0.369152 0.673635 0.994506 Sn\n0.869152 0.326365 0.005494 Sn\n0.630848 0.326365 0.005494 Sn\n0.130848 0.673635 0.994506 Sn\n0.362792 0.001865 0.640218 Sn\n0.862792 0.998135 0.359782 Sn\n0.637208 0.998135 0.359782 Sn\n0.137208 0.001865 0.640218 Sn\n0.486585 0.738721 0.763261 Sn\n0.986585 0.261279 0.236739 Sn\n0.513415 0.261279 0.236739 Sn\n0.013415 0.738721 0.763261 Sn\n0.334191 0.952062 0.867436 S\n0.834191 0.047938 0.132564 S\n0.665809 0.047938 0.132564 S\n0.165809 0.952062 0.867436 S\n0.451779 0.016103 0.634116 S\n0.951779 0.983897 0.365884 S\n0.548221 0.983897 0.365884 S\n0.048221 0.016103 0.634116 S\n0.465373 0.498806 0.671624 S\n0.965373 0.501194 0.328376 S\n0.534627 0.501194 0.328376 S\n0.034627 0.498806 0.671624 S\n0.346705 0.658396 0.215299 S\n0.846705 0.341604 0.784701 S\n0.653295 0.341604 0.784701 S\n0.153295 0.658396 0.215299 S\n0.331470 0.788658 0.534221 S\n0.831470 0.211342 0.465779 S\n0.668530 0.211342 0.465779 S\n0.168530 0.788658 0.534221 S\n0.335992 0.294055 0.539401 S\n0.835992 0.705945 0.460599 S\n0.664008 0.705945 0.460599 S\n0.164008 0.294055 0.539401 S\n0.344213 0.441058 0.899626 S\n0.844213 0.558942 0.100374 S\n0.655787 0.558942 0.100374 S\n0.155787 0.441058 0.899626 S\n0.457907 0.720889 0.988454 S\n0.957907 0.279111 0.011546 S\n0.542093 0.279111 0.011546 S\n0.042093 0.720889 0.988454 S\n0.568724 0.834246 0.774320 S\n0.068724 0.165754 0.225680 S\n0.431276 0.165754 0.225680 S\n0.931276 0.834246 0.774320 S\n0.250000 0.358530 0.687629 O\n0.750000 0.641470 0.312371 O\n0.250000 0.396569 0.193393 O\n0.750000 0.603431 0.806607 O\n0.309245 0.069196 0.186867 O\n0.809245 0.930804 0.813133 O\n0.690755 0.930804 0.813133 O\n0.190755 0.069196 0.186867 O\n",
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],
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"volume": 2214.24547071569,
"volume_molar": 16.66812237730293,
"formula_full": "K16 Ag8 Sn12 S36 O8",
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"updated_at": "2021-11-28T01:38:30.028000Z",
"spacegroup": 11
},
{
"id": "mp-558504",
"created_at": "2022-09-04T14:45:41.150011Z",
"structure_string": "Ba8 Zn8 Te8 Cl16 O24\n1.0\n5.722314 0.000000 0.000000\n0.000000 12.521301 0.000000\n0.000000 0.000000 19.819857\nBa Zn Te Cl O\n8 8 8 16 24\ndirect\n0.250000 0.332556 0.669934 Ba\n0.250000 0.942932 0.289557 Ba\n0.250000 0.832556 0.830066 Ba\n0.750000 0.667444 0.330066 Ba\n0.750000 0.557068 0.789557 Ba\n0.250000 0.442932 0.210443 Ba\n0.750000 0.167444 0.169934 Ba\n0.750000 0.057068 0.710443 Ba\n0.250000 0.570214 0.927490 Zn\n0.750000 0.013824 0.906382 Zn\n0.250000 0.486176 0.406382 Zn\n0.750000 0.429786 0.072510 Zn\n0.250000 0.986176 0.093618 Zn\n0.250000 0.070214 0.572510 Zn\n0.750000 0.513824 0.593618 Zn\n0.750000 0.929786 0.427490 Zn\n0.750000 0.859874 0.160651 Te\n0.750000 0.359874 0.339349 Te\n0.750000 0.225401 0.548850 Te\n0.250000 0.140126 0.839349 Te\n0.250000 0.274599 0.048850 Te\n0.250000 0.774599 0.451150 Te\n0.750000 0.725401 0.951150 Te\n0.250000 0.640126 0.660651 Te\n0.250000 0.375620 0.495234 Cl\n0.750000 0.439806 0.959720 Cl\n0.250000 0.940607 0.654779 Cl\n0.250000 0.694133 0.240705 Cl\n0.250000 0.060194 0.459720 Cl\n0.750000 0.559393 0.154779 Cl\n0.750000 0.624380 0.504766 Cl\n0.250000 0.560194 0.040280 Cl\n0.250000 0.440607 0.845221 Cl\n0.750000 0.939806 0.540280 Cl\n0.750000 0.805867 0.740705 Cl\n0.750000 0.059393 0.345221 Cl\n0.250000 0.194133 0.259295 Cl\n0.250000 0.875620 0.004766 Cl\n0.750000 0.305867 0.759295 Cl\n0.750000 0.124380 0.995234 Cl\n0.492865 0.830328 0.395766 O\n0.507135 0.169672 0.604234 O\n0.507135 0.669672 0.895766 O\n0.506405 0.464395 0.338797 O\n0.250000 0.660834 0.753172 O\n0.750000 0.839166 0.253172 O\n0.506405 0.964395 0.161203 O\n0.250000 0.641794 0.407345 O\n0.750000 0.358206 0.592655 O\n0.007135 0.830328 0.395766 O\n0.750000 0.339166 0.246828 O\n0.992865 0.669672 0.895766 O\n0.993595 0.464395 0.338797 O\n0.250000 0.160834 0.746828 O\n0.750000 0.858206 0.907345 O\n0.992865 0.169672 0.604234 O\n0.493595 0.535605 0.661203 O\n0.006405 0.035605 0.838797 O\n0.993595 0.964395 0.161203 O\n0.250000 0.141794 0.092655 O\n0.492865 0.330328 0.104234 O\n0.007135 0.330328 0.104234 O\n0.493595 0.035605 0.838797 O\n0.006405 0.535605 0.661203 O\n",
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{
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"created_at": "2022-09-04T14:44:23.900998Z",
"structure_string": "K8 Sb8 S4 O16 F24\n1.0\n5.721187 0.000000 0.000000\n0.000000 9.413490 0.000000\n0.000000 4.704039 19.231655\nK Sb S O F\n8 8 4 16 24\ndirect\n0.745993 0.861286 0.826688 K\n0.245993 0.138714 0.673312 K\n0.754007 0.861286 0.326688 K\n0.750116 0.518879 0.575407 K\n0.254007 0.138714 0.173312 K\n0.749884 0.518879 0.075407 K\n0.249884 0.481121 0.424593 K\n0.250116 0.481121 0.924593 K\n0.777149 0.186087 0.501253 Sb\n0.722851 0.186087 0.001253 Sb\n0.222851 0.813913 0.498747 Sb\n0.259627 0.677127 0.721744 Sb\n0.277149 0.813913 0.998747 Sb\n0.740373 0.322873 0.278256 Sb\n0.240373 0.677127 0.221744 Sb\n0.759627 0.322873 0.778256 Sb\n0.738246 0.869748 0.620987 S\n0.761754 0.869748 0.120987 S\n0.238246 0.130252 0.879013 S\n0.261754 0.130252 0.379013 S\n0.117439 0.992596 0.392672 O\n0.882561 0.007404 0.607328 O\n0.395779 0.259908 0.857885 O\n0.934467 0.873169 0.177247 O\n0.882265 0.862647 0.055075 O\n0.382561 0.992596 0.892672 O\n0.382265 0.137353 0.444925 O\n0.117735 0.137353 0.944925 O\n0.604221 0.740092 0.142115 O\n0.434467 0.126831 0.322753 O\n0.565533 0.873169 0.677247 O\n0.065533 0.126831 0.822753 O\n0.617735 0.862647 0.555075 O\n0.617439 0.007404 0.107328 O\n0.895779 0.740092 0.642115 O\n0.104221 0.259908 0.357885 O\n0.051418 0.760998 0.933908 F\n0.026230 0.566717 0.791110 F\n0.473770 0.566717 0.291110 F\n0.948582 0.239002 0.066092 F\n0.150523 0.852778 0.750870 F\n0.973770 0.433283 0.208890 F\n0.526230 0.433283 0.708890 F\n0.551418 0.239002 0.566092 F\n0.210977 0.608901 0.055743 F\n0.972774 0.360950 0.695963 F\n0.789023 0.391099 0.944257 F\n0.521921 0.707195 0.957834 F\n0.978079 0.707195 0.457834 F\n0.448582 0.760998 0.433908 F\n0.021921 0.292805 0.542166 F\n0.289023 0.608901 0.555743 F\n0.710977 0.391099 0.444257 F\n0.472774 0.639050 0.804037 F\n0.027226 0.639050 0.304037 F\n0.650523 0.147222 0.749130 F\n0.478079 0.292805 0.042166 F\n0.849477 0.147222 0.249130 F\n0.349477 0.852778 0.250870 F\n0.527226 0.360950 0.195963 F\n",
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{
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"structure_string": "Ca16 Si16 P32\n1.0\n7.204562 0.000000 0.000000\n0.000000 7.204562 0.000000\n0.000000 0.000000 26.320075\nCa Si P\n16 16 32\ndirect\n0.652807 0.377134 0.319179 Ca\n0.347193 0.622866 0.819179 Ca\n0.877134 0.847193 0.069179 Ca\n0.122866 0.152807 0.569179 Ca\n0.622866 0.347193 0.180821 Ca\n0.377134 0.652807 0.680821 Ca\n0.847193 0.877134 0.930821 Ca\n0.152807 0.122866 0.430821 Ca\n0.627952 0.154543 0.564482 Ca\n0.372048 0.845457 0.064482 Ca\n0.654543 0.872048 0.314482 Ca\n0.345457 0.127952 0.814482 Ca\n0.845457 0.372048 0.935518 Ca\n0.154543 0.627952 0.435518 Ca\n0.872048 0.654543 0.685518 Ca\n0.127952 0.345457 0.185518 Ca\n0.626251 0.116101 0.705759 Si\n0.373749 0.883899 0.205759 Si\n0.616101 0.873749 0.455759 Si\n0.383899 0.126251 0.955759 Si\n0.883899 0.373749 0.794241 Si\n0.116101 0.626251 0.294241 Si\n0.873749 0.616101 0.544241 Si\n0.126251 0.383899 0.044241 Si\n0.616865 0.375997 0.450337 Si\n0.383135 0.624003 0.950337 Si\n0.875997 0.883135 0.200337 Si\n0.124003 0.116865 0.700337 Si\n0.624003 0.383135 0.049663 Si\n0.375997 0.616865 0.549663 Si\n0.883135 0.875997 0.799663 Si\n0.116865 0.124003 0.299663 Si\n0.888078 0.366921 0.492045 P\n0.111922 0.633079 0.992045 P\n0.866921 0.611922 0.242045 P\n0.133079 0.388078 0.742045 P\n0.633079 0.111922 0.007955 P\n0.366921 0.888078 0.507955 P\n0.611922 0.866921 0.757955 P\n0.388078 0.133079 0.257955 P\n0.135627 0.864373 0.750000 P\n0.864373 0.135627 0.250000 P\n0.364373 0.364373 0.500000 P\n0.635627 0.635627 0.000000 P\n0.572964 0.118386 0.402467 P\n0.427036 0.881614 0.902467 P\n0.618386 0.927036 0.152467 P\n0.381614 0.072964 0.652467 P\n0.881614 0.427036 0.097533 P\n0.118386 0.572964 0.597533 P\n0.927036 0.618386 0.847533 P\n0.072964 0.381614 0.347533 P\n0.615262 0.384738 0.750000 P\n0.384738 0.615262 0.250000 P\n0.884738 0.884738 0.500000 P\n0.115262 0.115262 0.000000 P\n0.868692 0.067143 0.651860 P\n0.131308 0.932857 0.151860 P\n0.567143 0.631308 0.401860 P\n0.432857 0.368692 0.901860 P\n0.932857 0.131308 0.848140 P\n0.067143 0.868692 0.348140 P\n0.631308 0.567143 0.598140 P\n0.368692 0.432857 0.098140 P\n",
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{
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"id": "mp-1019603",
"created_at": "2022-09-04T14:45:24.838360Z",
"structure_string": "Cs8 Ba4 P8 O28\n1.0\n6.274395 0.000000 0.000000\n0.000000 10.928744 0.000000\n0.000000 7.219588 13.666068\nCs Ba P O\n8 4 8 28\ndirect\n0.735514 0.481957 0.655974 Cs\n0.764486 0.481957 0.155974 Cs\n0.264486 0.518043 0.344026 Cs\n0.235514 0.518043 0.844026 Cs\n0.724233 0.033118 0.826199 Cs\n0.775767 0.033118 0.326199 Cs\n0.275767 0.966882 0.173801 Cs\n0.224233 0.966882 0.673801 Cs\n0.757710 0.239759 0.508543 Ba\n0.742290 0.239759 0.008543 Ba\n0.242290 0.760241 0.491457 Ba\n0.257710 0.760241 0.991457 Ba\n0.223165 0.176021 0.864689 P\n0.276835 0.176021 0.364689 P\n0.776835 0.823979 0.135311 P\n0.723165 0.823979 0.635311 P\n0.740182 0.673477 0.858475 P\n0.759818 0.673477 0.358475 P\n0.259818 0.326523 0.141525 P\n0.240182 0.326523 0.641525 P\n0.528131 0.745643 0.855064 O\n0.971869 0.745643 0.355064 O\n0.471869 0.254357 0.144936 O\n0.028131 0.254357 0.644936 O\n0.212842 0.032698 0.869160 O\n0.287158 0.032698 0.369160 O\n0.787158 0.967302 0.130840 O\n0.712842 0.967302 0.630840 O\n0.003663 0.231714 0.873821 O\n0.496337 0.231714 0.373821 O\n0.996337 0.768286 0.126179 O\n0.503663 0.768286 0.626179 O\n0.314688 0.285388 0.755017 O\n0.185312 0.285388 0.255017 O\n0.685312 0.714612 0.244983 O\n0.814688 0.714612 0.744983 O\n0.392966 0.187620 0.931779 O\n0.107034 0.187620 0.431779 O\n0.607034 0.812380 0.068221 O\n0.892966 0.812380 0.568221 O\n0.721291 0.515050 0.906702 O\n0.778709 0.515050 0.406702 O\n0.278709 0.484950 0.093298 O\n0.221291 0.484950 0.593298 O\n0.927179 0.723529 0.897698 O\n0.572821 0.723529 0.397698 O\n0.072821 0.276471 0.102302 O\n0.427179 0.276471 0.602302 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Ba",
"P",
"O"
],
"chemical_system": "Ba-Cs-O-P",
"density": 4.090348857473529,
"density_atomic": 0.05122188433603375,
"volume": 937.0994570426764,
"volume_molar": 11.756968409230355,
"formula_full": "Cs8 Ba4 P8 O28",
"formula_reduced": "Cs2BaP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -335.31629983,
"energy_per_atom": -6.985756246458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.08029983,
"band_gap": 4.4926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.233000Z",
"spacegroup": 14
}
]
}