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{
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{
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{
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"structure_string": "Zn22 Ir4\n1.0\n-4.579810 4.579810 4.579810\n4.579810 -4.579810 4.579810\n4.579810 4.579810 -4.579810\nZn Ir\n22 4\ndirect\n0.736009 0.385713 0.736009 Zn\n0.614287 0.350295 0.350295 Zn\n0.350295 0.350295 0.614287 Zn\n0.649705 0.263991 0.000000 Zn\n0.209872 0.209872 0.209872 Zn\n0.000000 0.000000 0.790128 Zn\n0.790128 0.000000 0.000000 Zn\n0.000000 0.790128 0.000000 Zn\n0.356961 0.356961 0.000000 Zn\n0.000000 0.643039 0.643039 Zn\n0.000000 0.356961 0.356961 Zn\n0.356961 0.000000 0.356961 Zn\n0.643039 0.000000 0.643039 Zn\n0.643039 0.643039 0.000000 Zn\n0.350295 0.614287 0.350295 Zn\n0.263991 0.000000 0.649705 Zn\n0.649705 0.000000 0.263991 Zn\n0.263991 0.649705 0.000000 Zn\n0.736009 0.736009 0.385713 Zn\n0.385713 0.736009 0.736009 Zn\n0.000000 0.649705 0.263991 Zn\n0.000000 0.263991 0.649705 Zn\n0.000000 0.346457 0.000000 Ir\n0.346457 0.000000 0.000000 Ir\n0.000000 0.000000 0.346457 Ir\n0.653543 0.653543 0.653543 Ir\n",
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{
"id": "mp-22457",
"created_at": "2022-09-04T14:42:05.013908Z",
"structure_string": "K3 Na1 S2 O8\n1.0\n2.882684 -4.992955 0.000000\n2.882684 4.992955 0.000000\n0.000000 0.000000 7.412331\nK Na S O\n3 1 2 8\ndirect\n0.333333 0.666667 0.176333 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.823667 K\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.268306 S\n0.333333 0.666667 0.731694 S\n0.192383 0.807617 0.802768 O\n0.192383 0.384766 0.802768 O\n0.615234 0.807617 0.802768 O\n0.384766 0.192383 0.197232 O\n0.807617 0.615234 0.197232 O\n0.807617 0.192383 0.197232 O\n0.666667 0.333333 0.466975 O\n0.333333 0.666667 0.533025 O\n",
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{
"id": "mp-1199938",
"created_at": "2022-09-04T14:42:06.110775Z",
"structure_string": "P8 S28\n1.0\n11.469366 0.000000 0.000000\n0.000000 6.717458 0.000000\n0.000000 0.919024 13.060640\nP S\n8 28\ndirect\n0.186173 0.985626 0.599160 P\n0.686173 0.014374 0.900840 P\n0.813827 0.014374 0.400840 P\n0.313827 0.985626 0.099160 P\n0.794076 0.666158 0.820452 P\n0.294076 0.333842 0.679548 P\n0.205924 0.333842 0.179548 P\n0.705924 0.666158 0.320452 P\n0.277015 0.930990 0.944497 S\n0.777015 0.069010 0.555503 S\n0.722985 0.069010 0.055503 S\n0.222985 0.930990 0.444497 S\n0.761449 0.609004 0.665338 S\n0.261449 0.390996 0.834662 S\n0.238551 0.390996 0.334662 S\n0.738551 0.609004 0.165338 S\n0.663287 0.847078 0.607202 S\n0.163287 0.152922 0.892798 S\n0.336713 0.152922 0.392798 S\n0.836713 0.847078 0.107202 S\n0.849220 0.967874 0.825703 S\n0.349220 0.032126 0.674297 S\n0.150780 0.032126 0.174297 S\n0.650780 0.967874 0.325703 S\n0.629588 0.714895 0.893264 S\n0.129588 0.285105 0.606736 S\n0.370412 0.285105 0.106736 S\n0.870412 0.714895 0.393264 S\n0.079684 0.777248 0.649376 S\n0.579684 0.222752 0.850624 S\n0.920316 0.222752 0.350624 S\n0.420316 0.777248 0.149376 S\n0.897946 0.459789 0.876550 S\n0.397946 0.540211 0.623450 S\n0.102054 0.540211 0.123450 S\n0.602054 0.459789 0.376550 S\n",
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"spacegroup": 14
},
{
"id": "mp-3469",
"created_at": "2022-09-04T14:42:06.111436Z",
"structure_string": "Zr2 Ni4 Sb2\n1.0\n2.117608 -3.667805 0.000000\n2.117608 3.667805 0.000000\n0.000000 0.000000 8.306772\nZr Ni Sb\n2 4 2\ndirect\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.250000 Zr\n0.666667 0.333333 0.404184 Ni\n0.333333 0.666667 0.904184 Ni\n0.666667 0.333333 0.095816 Ni\n0.333333 0.666667 0.595816 Ni\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
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{
"id": "mp-16842",
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"structure_string": "Nb10 Ge6\n1.0\n-5.119249 5.119249 2.592800\n5.119249 -5.119249 2.592800\n5.119249 5.119249 -2.592800\nNb Ge\n10 6\ndirect\n0.575475 0.722687 0.298161 Nb\n0.424525 0.277313 0.701839 Nb\n0.277313 0.575475 0.852788 Nb\n0.722687 0.424525 0.147212 Nb\n0.222687 0.075475 0.298161 Nb\n0.075475 0.777313 0.852788 Nb\n0.924525 0.222687 0.147212 Nb\n0.777313 0.924525 0.701839 Nb\n0.750000 0.250000 0.500000 Nb\n0.250000 0.750000 0.500000 Nb\n0.665666 0.165666 0.831332 Ge\n0.165666 0.334334 0.500000 Ge\n0.834334 0.665666 0.500000 Ge\n0.334334 0.834334 0.168668 Ge\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n",
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{
"id": "mp-1194260",
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"structure_string": "As4 H12 C2 O12\n1.0\n3.825940 -6.298769 0.000000\n3.825940 6.298769 0.000000\n0.000000 0.000000 7.591924\nAs H C O\n4 12 2 12\ndirect\n0.763585 0.506134 0.039252 As\n0.506134 0.763585 0.960748 As\n0.263585 0.006134 0.460748 As\n0.006134 0.263585 0.539252 As\n0.810332 0.440347 0.335759 H\n0.440347 0.810332 0.664241 H\n0.310332 0.940347 0.164241 H\n0.940347 0.310332 0.835759 H\n0.084840 0.738600 0.956356 H\n0.738600 0.084840 0.043644 H\n0.584840 0.238600 0.543644 H\n0.238600 0.584840 0.456356 H\n0.407467 0.429271 0.117315 H\n0.429271 0.407467 0.882685 H\n0.907467 0.929271 0.382685 H\n0.929271 0.907467 0.617315 H\n0.499521 0.499521 0.000000 C\n0.999521 0.999521 0.500000 C\n0.820165 0.561241 0.262442 O\n0.561241 0.820165 0.737558 O\n0.320165 0.061241 0.237558 O\n0.061241 0.320165 0.762442 O\n0.941352 0.717781 0.924214 O\n0.717781 0.941352 0.075786 O\n0.441352 0.217781 0.575786 O\n0.217781 0.441352 0.424214 O\n0.767544 0.290742 0.967793 O\n0.290742 0.767544 0.032207 O\n0.267544 0.790742 0.532207 O\n0.790742 0.267544 0.467793 O\n",
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{
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{
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"structure_string": "Nb6 Si7 Ni16\n1.0\n0.000000 5.629444 5.629444\n5.629444 0.000000 5.629444\n5.629444 5.629444 0.000000\nNb Si Ni\n6 7 16\ndirect\n0.796819 0.796819 0.203181 Nb\n0.796819 0.203181 0.796819 Nb\n0.203181 0.796819 0.203181 Nb\n0.796819 0.203181 0.203181 Nb\n0.203181 0.796819 0.796819 Nb\n0.203181 0.203181 0.796819 Nb\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.168261 0.168261 0.495218 Ni\n0.495218 0.168261 0.168261 Ni\n0.168261 0.168261 0.168261 Ni\n0.504782 0.831739 0.831739 Ni\n0.831739 0.831739 0.831739 Ni\n0.831739 0.831739 0.504782 Ni\n0.168261 0.495218 0.168261 Ni\n0.616612 0.150164 0.616612 Ni\n0.383388 0.383388 0.849836 Ni\n0.849836 0.383388 0.383388 Ni\n0.383388 0.383388 0.383388 Ni\n0.150164 0.616612 0.616612 Ni\n0.616612 0.616612 0.616612 Ni\n0.616612 0.616612 0.150164 Ni\n0.383388 0.849836 0.383388 Ni\n0.831739 0.504782 0.831739 Ni\n",
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{
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"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 Pb\n0.754218 0.007391 0.017799 Pb\n0.245782 0.982201 0.507391 Pb\n0.245782 0.517799 0.992609 Pb\n0.245782 0.507391 0.517799 Pb\n0.245782 0.992609 0.982201 Pb\n0.004919 0.750000 0.750000 F\n0.995081 0.250000 0.250000 F\n0.504222 0.750000 0.750000 F\n0.495778 0.250000 0.250000 F\n0.749906 0.830130 0.712768 F\n0.749906 0.669870 0.787232 F\n0.749906 0.712768 0.669870 F\n0.749906 0.787232 0.830130 F\n0.250094 0.169870 0.287232 F\n0.250094 0.330130 0.212768 F\n0.250094 0.287232 0.330130 F\n0.250094 0.212768 0.169870 F\n0.259489 0.666643 0.781211 F\n0.259489 0.833357 0.718789 F\n0.259489 0.781211 0.833357 F\n0.259489 0.718789 0.666643 F\n0.740511 0.333357 0.218789 F\n0.740511 0.166643 0.281211 F\n0.740511 0.218789 0.166643 F\n0.740511 0.281211 0.333357 F\n0.000000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.753262 0.782386 0.331966 F\n0.753262 0.717614 0.168034 F\n0.753262 0.331966 0.717614 F\n0.753262 0.168034 0.782386 F\n0.246738 0.217614 0.668034 F\n0.246738 0.282386 0.831966 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F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 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"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
"volume_molar": 8.550004604710418,
"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
"energy_per_atom": -5.657840125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.869467,
"band_gap": 5.1029,
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"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-1201069",
"created_at": "2022-09-04T14:42:08.237149Z",
"structure_string": "Cs8 Cu8 P8 Se24\n1.0\n13.502061 0.000000 0.000000\n0.000000 10.212815 0.000000\n0.000000 2.708207 10.690203\nCs Cu P Se\n8 8 8 24\ndirect\n0.320218 0.388596 0.116726 Cs\n0.820218 0.611404 0.383274 Cs\n0.679782 0.611404 0.883274 Cs\n0.179782 0.388596 0.616726 Cs\n0.153441 0.867398 0.160250 Cs\n0.653441 0.132602 0.339750 Cs\n0.846559 0.132602 0.839750 Cs\n0.346559 0.867398 0.660250 Cs\n0.453141 0.454380 0.404363 Cu\n0.953141 0.545620 0.095637 Cu\n0.546859 0.545620 0.595637 Cu\n0.046859 0.454380 0.904363 Cu\n0.402756 0.980044 0.039224 Cu\n0.902756 0.019956 0.460776 Cu\n0.597244 0.019956 0.960776 Cu\n0.097244 0.980044 0.539224 Cu\n0.040313 0.782669 0.832121 P\n0.540313 0.217331 0.667879 P\n0.959687 0.217331 0.167879 P\n0.459687 0.782669 0.332121 P\n0.462934 0.280212 0.831869 P\n0.962934 0.719788 0.668131 P\n0.537066 0.719788 0.168131 P\n0.037066 0.280212 0.331869 P\n0.162643 0.635076 0.887047 Se\n0.662643 0.364924 0.612953 Se\n0.837357 0.364924 0.112953 Se\n0.337357 0.635076 0.387047 Se\n0.172297 0.154374 0.379938 Se\n0.672297 0.845626 0.120062 Se\n0.827703 0.845626 0.620062 Se\n0.327703 0.154374 0.879938 Se\n0.408674 0.992899 0.253103 Se\n0.908674 0.007101 0.246897 Se\n0.591326 0.007101 0.746897 Se\n0.091326 0.992899 0.753103 Se\n0.072115 0.226204 0.019723 Se\n0.572115 0.773796 0.480277 Se\n0.927885 0.773796 0.980277 Se\n0.427885 0.226204 0.519723 Se\n0.573884 0.244879 0.983794 Se\n0.073884 0.755121 0.516206 Se\n0.426116 0.755121 0.016206 Se\n0.926116 0.244879 0.483794 Se\n0.577676 0.505030 0.245115 Se\n0.077676 0.494970 0.254885 Se\n0.422324 0.494970 0.754885 Se\n0.922324 0.505030 0.745115 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"P",
"Se"
],
"chemical_system": "Cs-Cu-P-Se",
"density": 4.1841877350692025,
"density_atomic": 0.03256190121653958,
"volume": 1474.1153988766093,
"volume_molar": 18.494438392746847,
"formula_full": "Cs8 Cu8 P8 Se24",
"formula_reduced": "CsCuPSe3",
"formula_anonymous": "ABCD3",
"energy": -203.19155578000004,
"energy_per_atom": -4.233157412083334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -191.86355578,
"band_gap": 1.3477,
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"is_magnetic": false,
"total_magnetization": 0.0023142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.437000Z",
"spacegroup": 14
}
]
}