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{
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{
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{
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"structure_string": "Na6 Li6 P12 H48 O60\n1.0\n14.333439 -5.292856 0.000000\n14.333439 5.292856 0.000000\n12.378966 0.000000 8.956730\nNa Li P H O\n6 6 12 48 60\ndirect\n0.367567 0.367567 0.367567 Na\n0.867567 0.867567 0.867567 Na\n0.632433 0.632433 0.632433 Na\n0.132433 0.132433 0.132433 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.755635 0.744365 0.250000 Li\n0.250000 0.755635 0.744365 Li\n0.744365 0.250000 0.755635 Li\n0.750000 0.244365 0.255635 Li\n0.255635 0.750000 0.244365 Li\n0.244365 0.255635 0.750000 Li\n0.201553 0.716471 0.121690 P\n0.121690 0.201553 0.716471 P\n0.716471 0.121690 0.201553 P\n0.621690 0.216471 0.701553 P\n0.701553 0.621690 0.216471 P\n0.216471 0.701553 0.621690 P\n0.798447 0.283529 0.878310 P\n0.878310 0.798447 0.283529 P\n0.283529 0.878310 0.798447 P\n0.378310 0.783529 0.298447 P\n0.298447 0.378310 0.783529 P\n0.783529 0.298447 0.378310 P\n0.035430 0.745617 0.000763 H\n0.000763 0.035430 0.745617 H\n0.745617 0.000763 0.035430 H\n0.500763 0.245617 0.535430 H\n0.535430 0.500763 0.245617 H\n0.245617 0.535430 0.500763 H\n0.964570 0.254383 0.999237 H\n0.999237 0.964570 0.254383 H\n0.254383 0.999237 0.964570 H\n0.499237 0.754383 0.464570 H\n0.464570 0.499237 0.754383 H\n0.754383 0.464570 0.499237 H\n0.908594 0.385609 0.010096 H\n0.010096 0.908594 0.385609 H\n0.385609 0.010096 0.908594 H\n0.510096 0.885609 0.408594 H\n0.408594 0.510096 0.885609 H\n0.885609 0.408594 0.510096 H\n0.091406 0.614391 0.989904 H\n0.989904 0.091406 0.614391 H\n0.614391 0.989904 0.091406 H\n0.489904 0.114391 0.591406 H\n0.591406 0.489904 0.114391 H\n0.114391 0.591406 0.489904 H\n0.557840 0.883408 0.654601 H\n0.654601 0.557840 0.883408 H\n0.883408 0.654601 0.557840 H\n0.154601 0.383408 0.057840 H\n0.057840 0.154601 0.383408 H\n0.383408 0.057840 0.154601 H\n0.442160 0.116592 0.345399 H\n0.345399 0.442160 0.116592 H\n0.116592 0.345399 0.442160 H\n0.845399 0.616592 0.942160 H\n0.942160 0.845399 0.616592 H\n0.616592 0.942160 0.845399 H\n0.005377 0.449713 0.177180 H\n0.177180 0.005377 0.449713 H\n0.449713 0.177180 0.005377 H\n0.677180 0.949713 0.505377 H\n0.505377 0.677180 0.949713 H\n0.949713 0.505377 0.677180 H\n0.994623 0.550287 0.822820 H\n0.822820 0.994623 0.550287 H\n0.550287 0.822820 0.994623 H\n0.322820 0.050287 0.494623 H\n0.494623 0.322820 0.050287 H\n0.050287 0.494623 0.322820 H\n0.721995 0.223855 0.917895 O\n0.917895 0.721995 0.223855 O\n0.223855 0.917895 0.721995 O\n0.417895 0.723855 0.221995 O\n0.221995 0.417895 0.723855 O\n0.723855 0.221995 0.417895 O\n0.278005 0.776145 0.082105 O\n0.082105 0.278005 0.776145 O\n0.776145 0.082105 0.278005 O\n0.582105 0.276145 0.778005 O\n0.778005 0.582105 0.276145 O\n0.276145 0.778005 0.582105 O\n0.701439 0.474544 0.282097 O\n0.282097 0.701439 0.474544 O\n0.474544 0.282097 0.701439 O\n0.782097 0.974544 0.201439 O\n0.201439 0.782097 0.974544 O\n0.974544 0.201439 0.782097 O\n0.298561 0.525456 0.717903 O\n0.717903 0.298561 0.525456 O\n0.525456 0.717903 0.298561 O\n0.217903 0.025456 0.798561 O\n0.798561 0.217903 0.025456 O\n0.025456 0.798561 0.217903 O\n0.201537 0.252493 0.550822 O\n0.550822 0.201537 0.252493 O\n0.252493 0.550822 0.201537 O\n0.050822 0.752493 0.701537 O\n0.701537 0.050822 0.752493 O\n0.752493 0.701537 0.050822 O\n0.798463 0.747507 0.449178 O\n0.449178 0.798463 0.747507 O\n0.747507 0.449178 0.798463 O\n0.949178 0.247507 0.298463 O\n0.298463 0.949178 0.247507 O\n0.247507 0.298463 0.949178 O\n0.068328 0.929633 0.278151 O\n0.278151 0.068328 0.929633 O\n0.929633 0.278151 0.068328 O\n0.778151 0.429633 0.568328 O\n0.568328 0.778151 0.429633 O\n0.429633 0.568328 0.778151 O\n0.931672 0.070367 0.721849 O\n0.721849 0.931672 0.070367 O\n0.070367 0.721849 0.931672 O\n0.221849 0.570367 0.431672 O\n0.431672 0.221849 0.570367 O\n0.570367 0.431672 0.221849 O\n0.889984 0.889753 0.566893 O\n0.566893 0.889984 0.889753 O\n0.889753 0.566893 0.889984 O\n0.066893 0.389753 0.389984 O\n0.389984 0.066893 0.389753 O\n0.389753 0.389984 0.066893 O\n0.110016 0.110247 0.433107 O\n0.433107 0.110016 0.110247 O\n0.110247 0.433107 0.110016 O\n0.933107 0.610247 0.610016 O\n0.610016 0.933107 0.610247 O\n0.610247 0.610016 0.933107 O\n",
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"formula_full": "Na6 Li6 P12 H48 O60",
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{
"id": "mp-1203896",
"created_at": "2022-09-04T14:39:43.384343Z",
"structure_string": "Sn21 H14 Cl16 O20\n1.0\n15.215540 -5.127037 0.000000\n15.215540 5.127037 0.000000\n13.487931 0.000000 8.710620\nSn H Cl O\n21 14 16 20\ndirect\n0.695747 0.695747 0.695747 Sn\n0.304253 0.304253 0.304253 Sn\n0.931341 0.931341 0.931341 Sn\n0.068659 0.068659 0.068659 Sn\n0.411024 0.411024 0.411024 Sn\n0.588976 0.588976 0.588976 Sn\n0.000000 0.265874 0.734126 Sn\n0.265874 0.734126 0.000000 Sn\n0.734126 0.000000 0.265874 Sn\n0.767292 0.500370 0.017003 Sn\n0.500370 0.017003 0.767292 Sn\n0.017003 0.767292 0.500370 Sn\n0.232708 0.982997 0.499630 Sn\n0.499630 0.232708 0.982997 Sn\n0.982997 0.499630 0.232708 Sn\n0.312832 0.910874 0.168581 Sn\n0.910874 0.168581 0.312832 Sn\n0.168581 0.312832 0.910874 Sn\n0.687168 0.831419 0.089126 Sn\n0.089126 0.687168 0.831419 Sn\n0.831419 0.089126 0.687168 Sn\n0.824137 0.824137 0.824137 H\n0.175863 0.175863 0.175863 H\n0.461043 0.153060 0.433695 H\n0.153060 0.433695 0.461043 H\n0.433695 0.461043 0.153060 H\n0.538957 0.566305 0.846940 H\n0.846940 0.538957 0.566305 H\n0.566305 0.846940 0.538957 H\n0.478878 0.301328 0.602943 H\n0.301328 0.602943 0.478878 H\n0.602943 0.478878 0.301328 H\n0.521122 0.397057 0.698672 H\n0.698672 0.521122 0.397057 H\n0.397057 0.698672 0.521122 H\n0.500000 0.500000 0.500000 Cl\n0.500000 0.125076 0.874924 Cl\n0.125076 0.874924 0.500000 Cl\n0.874924 0.500000 0.125076 Cl\n0.046729 0.703093 0.373368 Cl\n0.703093 0.373368 0.046729 Cl\n0.373368 0.046729 0.703093 Cl\n0.953271 0.626632 0.296907 Cl\n0.296907 0.953271 0.626632 Cl\n0.626632 0.296907 0.953271 Cl\n0.392242 0.747764 0.056170 Cl\n0.747764 0.056170 0.392242 Cl\n0.056170 0.392242 0.747764 Cl\n0.607758 0.943830 0.252236 Cl\n0.252236 0.607758 0.943830 Cl\n0.943830 0.252236 0.607758 Cl\n0.845855 0.845855 0.845855 O\n0.154145 0.154145 0.154145 O\n0.916150 0.728169 0.043604 O\n0.728169 0.043604 0.916150 O\n0.043604 0.916150 0.728169 O\n0.083850 0.956396 0.271831 O\n0.271831 0.083850 0.956396 O\n0.956396 0.271831 0.083850 O\n0.436963 0.266422 0.617066 O\n0.266422 0.617066 0.436963 O\n0.617066 0.436963 0.266422 O\n0.563037 0.382934 0.733578 O\n0.733578 0.563037 0.382934 O\n0.382934 0.733578 0.563037 O\n0.665570 0.828167 0.499842 O\n0.828167 0.499842 0.665570 O\n0.499842 0.665570 0.828167 O\n0.334430 0.500158 0.171833 O\n0.171833 0.334430 0.500158 O\n0.500158 0.171833 0.334430 O\n",
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{
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{
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"id": "mp-1211481",
"created_at": "2022-09-04T14:42:40.950985Z",
"structure_string": "Na24 Er8 P16 O64\n1.0\n5.293596 0.000000 0.000000\n0.000000 13.886291 0.000000\n0.000000 0.000000 18.493511\nNa Er P O\n24 8 16 64\ndirect\n0.008176 0.782572 0.507913 Na\n0.991824 0.217428 0.007913 Na\n0.991824 0.282572 0.507913 Na\n0.008176 0.717428 0.007913 Na\n0.006720 0.048058 0.850515 Na\n0.993280 0.951942 0.350515 Na\n0.993280 0.548058 0.850515 Na\n0.006720 0.451942 0.350515 Na\n0.002703 0.139257 0.672202 Na\n0.997297 0.860743 0.172202 Na\n0.997297 0.639257 0.672202 Na\n0.002703 0.360743 0.172202 Na\n0.519079 0.202390 0.771052 Na\n0.480921 0.797610 0.271052 Na\n0.480921 0.702390 0.771052 Na\n0.519079 0.297610 0.271052 Na\n0.461428 0.031300 0.611934 Na\n0.538572 0.968700 0.111934 Na\n0.538572 0.531300 0.611934 Na\n0.461428 0.468700 0.111934 Na\n0.499128 0.112015 0.950426 Na\n0.500872 0.887985 0.450426 Na\n0.500872 0.612015 0.950426 Na\n0.499128 0.387985 0.450426 Na\n0.071902 0.389569 0.695154 Er\n0.928098 0.610431 0.195154 Er\n0.928098 0.889569 0.695154 Er\n0.071902 0.110431 0.195154 Er\n0.443115 0.361122 0.927397 Er\n0.556885 0.638878 0.427397 Er\n0.556885 0.861122 0.927397 Er\n0.443115 0.138878 0.427397 Er\n0.030696 0.524570 0.518950 P\n0.969304 0.475430 0.018950 P\n0.969304 0.024570 0.518950 P\n0.030696 0.975430 0.018950 P\n0.006689 0.778215 0.847406 P\n0.993311 0.221785 0.347406 P\n0.993311 0.278215 0.847406 P\n0.006689 0.721785 0.347406 P\n0.519231 0.472507 0.775152 P\n0.480769 0.527493 0.275152 P\n0.480769 0.972507 0.775152 P\n0.519231 0.027493 0.275152 P\n0.538697 0.273352 0.603796 P\n0.461303 0.726648 0.103796 P\n0.461303 0.773352 0.603796 P\n0.538697 0.226648 0.103796 P\n0.428237 0.190937 0.649585 O\n0.571763 0.809063 0.149585 O\n0.571763 0.690937 0.649585 O\n0.428237 0.309063 0.149585 O\n0.300549 0.527596 0.736431 O\n0.699451 0.472404 0.236431 O\n0.699451 0.027596 0.736431 O\n0.300549 0.972404 0.236431 O\n0.124821 0.118527 0.505784 O\n0.875179 0.881473 0.005784 O\n0.875179 0.618527 0.505784 O\n0.124821 0.381473 0.005784 O\n0.208671 0.223538 0.888338 O\n0.791329 0.776462 0.388338 O\n0.791329 0.723538 0.888338 O\n0.208671 0.276462 0.388338 O\n0.315249 0.542248 0.499461 O\n0.684751 0.457752 0.999461 O\n0.684751 0.042248 0.499461 O\n0.315249 0.957752 0.999461 O\n0.078521 0.558211 0.973042 O\n0.921479 0.441789 0.473042 O\n0.921479 0.058211 0.973042 O\n0.078521 0.941789 0.473042 O\n0.225930 0.999138 0.738436 O\n0.774070 0.000862 0.238436 O\n0.774070 0.499138 0.738436 O\n0.225930 0.500862 0.238436 O\n0.382341 0.367346 0.614897 O\n0.617659 0.632654 0.114897 O\n0.617659 0.867346 0.614897 O\n0.382341 0.132654 0.114897 O\n0.461842 0.364196 0.768230 O\n0.538158 0.635804 0.268230 O\n0.538158 0.864196 0.768230 O\n0.461842 0.135804 0.268230 O\n0.051462 0.386537 0.853738 O\n0.948538 0.613463 0.353738 O\n0.948538 0.886537 0.853738 O\n0.051462 0.113463 0.353738 O\n0.178708 0.792464 0.625558 O\n0.821292 0.207536 0.125558 O\n0.821292 0.292464 0.625558 O\n0.178708 0.707536 0.125558 O\n0.008402 0.748475 0.766263 O\n0.991598 0.251525 0.266263 O\n0.991598 0.248475 0.766263 O\n0.008402 0.751525 0.266263 O\n0.472773 0.001079 0.856718 O\n0.527227 0.998921 0.356718 O\n0.527227 0.501079 0.856718 O\n0.472773 0.498921 0.356718 O\n0.993172 0.002216 0.601379 O\n0.006828 0.997784 0.101379 O\n0.006828 0.502216 0.601379 O\n0.993172 0.497784 0.101379 O\n0.735684 0.251775 0.882359 O\n0.264316 0.748225 0.382359 O\n0.264316 0.751775 0.882359 O\n0.735684 0.248225 0.382359 O\n0.532631 0.249864 0.521287 O\n0.467369 0.750136 0.021287 O\n0.467369 0.749864 0.521287 O\n0.532631 0.250136 0.021287 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Er",
"P",
"O"
],
"chemical_system": "Er-Na-O-P",
"density": 4.1645356582219675,
"density_atomic": 0.0823875517017975,
"volume": 1359.4286720084247,
"volume_molar": 7.309527514298755,
"formula_full": "Na24 Er8 P16 O64",
"formula_reduced": "Na3Er(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -802.3497720299999,
"energy_per_atom": -7.163837250267856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.38177203,
"band_gap": 4.9742,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.200000Z",
"spacegroup": 29
}
]
}