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{
"id": "mp-1232194",
"created_at": "2022-09-04T14:43:11.077707Z",
"structure_string": "Y8 Mg4 Se16\n1.0\n-7.487745 0.000000 0.000000\n-0.003029 -8.677910 0.000000\n1.304673 2.210916 13.630826\nY Mg Se\n8 4 16\ndirect\n0.863800 0.300368 0.699528 Y\n0.136200 0.699632 0.300472 Y\n0.758742 0.125983 0.000606 Y\n0.241258 0.874017 0.999394 Y\n0.631542 0.444200 0.299166 Y\n0.368458 0.555800 0.700834 Y\n0.632188 0.955682 0.302396 Y\n0.367812 0.044318 0.697604 Y\n0.867114 0.800459 0.702239 Mg\n0.132886 0.199541 0.297761 Mg\n0.751272 0.623360 0.996914 Mg\n0.248728 0.376640 0.003086 Mg\n0.905556 0.355284 0.897758 Se\n0.094444 0.644716 0.102242 Se\n0.892471 0.843091 0.890782 Se\n0.107529 0.156909 0.109218 Se\n0.828611 0.219175 0.374886 Se\n0.171389 0.780825 0.625114 Se\n0.810657 0.718987 0.377779 Se\n0.189343 0.281013 0.622221 Se\n0.695461 0.020689 0.625634 Se\n0.304539 0.979311 0.374366 Se\n0.694036 0.542314 0.626275 Se\n0.305964 0.457686 0.373725 Se\n0.605044 0.895490 0.103595 Se\n0.394956 0.104510 0.896405 Se\n0.595888 0.406919 0.101223 Se\n0.404112 0.593081 0.898777 Se\n",
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{
"id": "mp-1247560",
"created_at": "2022-09-04T14:46:11.078856Z",
"structure_string": "Li8 V8 P8 O32 F8\n1.0\n0.006549 6.409723 0.002210\n-0.000136 -0.000420 10.700098\n12.913357 0.000324 0.007107\nLi V P O F\n8 8 8 32 8\ndirect\n0.752256 0.261804 0.748808 Li\n0.751506 0.259745 0.249609 Li\n0.259236 0.766760 0.751339 Li\n0.247691 0.761416 0.251927 Li\n0.498548 0.510926 0.393377 Li\n0.003294 0.010292 0.105768 Li\n0.997453 0.510419 0.893355 Li\n0.503720 0.011584 0.605476 Li\n0.498869 0.011431 0.382735 V\n0.501371 0.511952 0.616513 V\n0.001825 0.010974 0.882763 V\n0.999187 0.511153 0.116248 V\n0.249978 0.261407 0.249574 V\n0.753154 0.761440 0.748976 V\n0.251151 0.261509 0.749664 V\n0.748804 0.761361 0.248994 V\n0.343358 0.261439 0.499602 P\n0.658018 0.761420 0.499254 P\n0.157029 0.261056 0.999669 P\n0.843624 0.761463 0.999205 P\n0.499035 0.511347 0.183839 P\n0.502616 0.011889 0.814928 P\n0.000262 0.510697 0.684108 P\n0.999507 0.010852 0.314993 P\n0.483945 0.141749 0.495525 O\n0.517734 0.641700 0.503356 O\n0.017445 0.141285 0.996063 O\n0.983114 0.641547 0.002972 O\n0.484361 0.380396 0.503310 O\n0.516155 0.880270 0.495887 O\n0.014911 0.379881 0.003500 O\n0.985921 0.880147 0.995653 O\n0.206824 0.270820 0.401320 O\n0.795277 0.771003 0.597185 O\n0.293327 0.271039 0.901310 O\n0.706601 0.771396 0.097383 O\n0.207533 0.251438 0.598109 O\n0.793270 0.751839 0.400544 O\n0.293420 0.251737 0.098006 O\n0.707932 0.752858 0.900662 O\n0.305491 0.527274 0.116918 O\n0.695628 0.027905 0.882012 O\n0.194794 0.527176 0.617894 O\n0.805354 0.027239 0.381521 O\n0.692836 0.495069 0.117024 O\n0.308496 0.994597 0.881315 O\n0.807497 0.493576 0.616676 O\n0.192616 0.993683 0.382147 O\n0.518398 0.626774 0.259477 O\n0.482843 0.127370 0.739375 O\n0.978703 0.625422 0.760091 O\n0.020399 0.126328 0.239494 O\n0.479348 0.396223 0.259823 O\n0.523183 0.896906 0.738770 O\n0.019515 0.395183 0.759775 O\n0.979822 0.895902 0.238999 O\n0.496201 0.876744 0.269266 F\n0.502989 0.377744 0.730289 F\n0.006130 0.876563 0.768763 F\n0.996722 0.376499 0.229817 F\n0.502175 0.145843 0.269043 F\n0.499767 0.647115 0.729791 F\n0.999389 0.145367 0.769215 F\n0.001440 0.645958 0.229696 F\n",
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"formula_full": "Li8 V8 P8 O32 F8",
"formula_reduced": "LiVPO4F",
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{
"id": "mp-561998",
"created_at": "2022-09-04T14:39:36.362267Z",
"structure_string": "Sr8 Co4 Se8 Cl8 O24\n1.0\n0.000000 6.511515 0.000000\n-0.048642 0.000000 12.552422\n10.837231 0.000000 -0.505283\nSr Co Se Cl O\n8 4 8 8 24\ndirect\n0.299229 0.234243 0.006407 Sr\n0.299229 0.234243 0.506407 Sr\n0.700771 0.765757 0.493593 Sr\n0.700771 0.765757 0.993593 Sr\n0.799229 0.265757 0.243593 Sr\n0.799229 0.265757 0.743593 Sr\n0.200771 0.734243 0.256407 Sr\n0.200771 0.734243 0.756407 Sr\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.750000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.250000 Co\n0.762511 0.075041 0.497412 Se\n0.762511 0.075041 0.997412 Se\n0.737489 0.575041 0.247412 Se\n0.737489 0.575041 0.747412 Se\n0.262511 0.424959 0.252588 Se\n0.262511 0.424959 0.752588 Se\n0.237489 0.924959 0.002588 Se\n0.237489 0.924959 0.502588 Se\n0.826421 0.894344 0.227089 Cl\n0.826421 0.894344 0.727089 Cl\n0.673579 0.394344 0.477089 Cl\n0.673579 0.394344 0.977089 Cl\n0.173579 0.105656 0.272911 Cl\n0.173579 0.105656 0.772911 Cl\n0.326421 0.605656 0.022911 Cl\n0.326421 0.605656 0.522911 Cl\n0.376240 0.879469 0.127606 O\n0.376240 0.879469 0.627606 O\n0.623760 0.120531 0.372394 O\n0.623760 0.120531 0.872394 O\n0.876240 0.620531 0.122394 O\n0.876240 0.620531 0.622394 O\n0.123760 0.379469 0.377606 O\n0.123760 0.379469 0.877606 O\n0.427775 0.322044 0.220444 O\n0.427775 0.322044 0.720444 O\n0.572225 0.677956 0.279556 O\n0.572225 0.677956 0.779556 O\n0.072225 0.822044 0.470444 O\n0.072225 0.822044 0.970444 O\n0.927775 0.177956 0.029556 O\n0.927775 0.177956 0.529556 O\n0.922774 0.605529 0.361455 O\n0.922774 0.605529 0.861455 O\n0.422774 0.894471 0.388545 O\n0.422774 0.894471 0.888545 O\n0.077226 0.394471 0.138545 O\n0.077226 0.394471 0.638545 O\n0.577226 0.105529 0.111455 O\n0.577226 0.105529 0.611455 O\n",
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"formula_full": "Sr8 Co4 Se8 Cl8 O24",
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{
"id": "mp-760823",
"created_at": "2022-09-04T14:46:21.034077Z",
"structure_string": "Li22 V8 F48\n1.0\n-4.971901 4.971901 8.956385\n4.971901 -4.971901 8.956385\n4.971901 4.971901 -8.956385\nLi V F\n22 8 48\ndirect\n0.250000 0.750000 0.500000 Li\n0.223891 0.223891 0.000000 Li\n0.482192 0.504991 0.492646 Li\n0.676793 0.419595 0.735258 Li\n0.776109 0.776109 0.000000 Li\n0.737656 0.260454 0.992646 Li\n0.691534 0.926793 0.757198 Li\n0.580405 0.315663 0.257198 Li\n0.684337 0.941534 0.264742 Li\n0.010454 0.517808 0.022798 Li\n0.495010 0.987656 0.977202 Li\n0.254990 0.262344 0.522798 Li\n0.739546 0.732192 0.477202 Li\n0.065663 0.308466 0.235258 Li\n0.169595 0.934337 0.242802 Li\n0.058466 0.323207 0.742802 Li\n0.012344 0.989546 0.507354 Li\n0.973891 0.473891 0.500000 Li\n0.073207 0.830405 0.764742 Li\n0.267808 0.745010 0.007354 Li\n0.526109 0.026109 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.875000 0.125000 0.750000 V\n0.375000 0.125000 0.250000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.625000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.875000 0.625000 0.750000 V\n0.375000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.381956 0.948019 0.740644 F\n0.358689 0.618044 0.566063 F\n0.230937 0.253941 0.216223 F\n0.507569 0.490023 0.744687 F\n0.037718 0.014714 0.783777 F\n0.540184 0.311727 0.452605 F\n0.559144 0.093089 0.754787 F\n0.843089 0.588302 0.033945 F\n0.051981 0.792625 0.433937 F\n0.411698 0.445643 0.254787 F\n0.746059 0.962282 0.976996 F\n0.384814 0.114676 0.072849 F\n0.512882 0.757569 0.517546 F\n0.688035 0.615186 0.729861 F\n0.864676 0.291827 0.229861 F\n0.985286 0.769063 0.023004 F\n0.554357 0.809144 0.966055 F\n0.061727 0.109122 0.271543 F\n0.542625 0.608689 0.240644 F\n0.041827 0.311965 0.927151 F\n0.745336 0.762882 0.255313 F\n0.859122 0.087579 0.547395 F\n0.912421 0.459816 0.771543 F\n0.509977 0.254664 0.017546 F\n0.240023 0.995336 0.482454 F\n0.837579 0.790184 0.728457 F\n0.890878 0.162421 0.952605 F\n0.004664 0.487118 0.244687 F\n0.708173 0.938035 0.572849 F\n0.207375 0.641311 0.259356 F\n0.688273 0.140878 0.228457 F\n0.195643 0.440856 0.533945 F\n0.764714 0.480937 0.476996 F\n0.885324 0.958173 0.270139 F\n0.061965 0.634814 0.770139 F\n0.237118 0.492431 0.982454 F\n0.365186 0.135324 0.427151 F\n0.003941 0.287718 0.523004 F\n0.338302 0.804357 0.245213 F\n0.698019 0.457375 0.066063 F\n0.906911 0.661698 0.466055 F\n0.190856 0.156911 0.745213 F\n0.209816 0.938273 0.047395 F\n0.712282 0.235286 0.716223 F\n0.242431 0.759977 0.755313 F\n0.519063 0.996059 0.283777 F\n0.391311 0.631956 0.933937 F\n0.368044 0.301981 0.759356 F\n",
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"formula_full": "Li22 V8 F48",
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{
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"created_at": "2022-09-04T14:46:12.827714Z",
"structure_string": "Na12 Li4 Sb4 P8 O36\n1.0\n7.325156 0.000000 0.000000\n0.000000 9.498112 0.000000\n0.000000 0.000000 12.728381\nNa Li Sb P O\n12 4 4 8 36\ndirect\n0.142495 0.107646 0.149292 Na\n0.156964 0.241914 0.766064 Na\n0.235055 0.585104 0.501339 Na\n0.264945 0.414896 0.001339 Na\n0.343036 0.758086 0.266064 Na\n0.357505 0.892354 0.649292 Na\n0.642495 0.392354 0.850708 Na\n0.656964 0.258086 0.233936 Na\n0.735055 0.914896 0.498661 Na\n0.764945 0.085104 0.998661 Na\n0.843036 0.741914 0.733936 Na\n0.857505 0.607646 0.350708 Na\n0.096331 0.557481 0.165115 Li\n0.403669 0.442519 0.665115 Li\n0.596331 0.942519 0.834885 Li\n0.903669 0.057481 0.334885 Li\n0.017515 0.753772 0.996079 Sb\n0.482485 0.246228 0.496079 Sb\n0.517515 0.746228 0.003921 Sb\n0.982485 0.253772 0.503921 Sb\n0.220608 0.373579 0.290567 P\n0.232760 0.959758 0.420872 P\n0.267240 0.040242 0.920872 P\n0.279392 0.626421 0.790567 P\n0.720608 0.126421 0.709433 P\n0.732760 0.540242 0.579128 P\n0.767240 0.459758 0.079128 P\n0.779392 0.873579 0.209433 P\n0.057404 0.285120 0.338748 O\n0.049601 0.026962 0.466076 O\n0.094994 0.680946 0.839113 O\n0.103164 0.970509 0.986329 O\n0.188624 0.532559 0.313946 O\n0.236667 0.310599 0.560951 O\n0.242146 0.804018 0.447783 O\n0.224171 0.350082 0.171938 O\n0.256360 0.010768 0.802978 O\n0.243640 0.989232 0.302978 O\n0.275829 0.649918 0.671938 O\n0.257854 0.195982 0.947783 O\n0.263333 0.689401 0.060951 O\n0.311376 0.467441 0.813946 O\n0.396836 0.029491 0.486329 O\n0.405006 0.319054 0.339113 O\n0.450399 0.973038 0.966076 O\n0.442596 0.714880 0.838748 O\n0.557404 0.214880 0.661252 O\n0.549601 0.473038 0.533924 O\n0.594994 0.819054 0.160887 O\n0.603164 0.529491 0.013671 O\n0.688624 0.967441 0.686054 O\n0.736667 0.189401 0.439049 O\n0.742146 0.695982 0.552217 O\n0.724171 0.149918 0.828062 O\n0.756360 0.489232 0.197022 O\n0.743640 0.510768 0.697022 O\n0.775829 0.850082 0.328062 O\n0.757854 0.304018 0.052217 O\n0.763333 0.810599 0.939049 O\n0.811376 0.032559 0.186054 O\n0.896836 0.470509 0.513671 O\n0.905006 0.180946 0.660887 O\n0.950399 0.526962 0.033924 O\n0.942596 0.785120 0.161252 O\n",
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"formula_full": "Na12 Li4 Sb4 P8 O36",
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{
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"structure_string": "K12 Sb4 S12\n1.0\n9.602462 0.000000 0.000000\n0.000000 9.602462 0.000000\n0.000000 0.000000 9.602462\nK Sb S\n12 4 12\ndirect\n0.440391 0.940391 0.559609 K\n0.940391 0.559609 0.440391 K\n0.559609 0.440391 0.940391 K\n0.059609 0.059609 0.059609 K\n0.935610 0.435610 0.064390 K\n0.435610 0.064390 0.935610 K\n0.064390 0.935610 0.435610 K\n0.564390 0.564390 0.564390 K\n0.677427 0.177427 0.322573 K\n0.177427 0.322573 0.677427 K\n0.322573 0.677427 0.177427 K\n0.822573 0.822573 0.822573 K\n0.221509 0.721509 0.778491 Sb\n0.721509 0.778491 0.221509 Sb\n0.778491 0.221509 0.721509 Sb\n0.278491 0.278491 0.278491 Sb\n0.151219 0.966300 0.753946 S\n0.246054 0.651219 0.533700 S\n0.466300 0.746054 0.848781 S\n0.651219 0.533700 0.246054 S\n0.746054 0.848781 0.466300 S\n0.966300 0.753946 0.151219 S\n0.848781 0.466300 0.746054 S\n0.753946 0.151219 0.966300 S\n0.533700 0.246054 0.651219 S\n0.348781 0.033700 0.253946 S\n0.253946 0.348781 0.033700 S\n0.033700 0.253946 0.348781 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sb",
"S"
],
"chemical_system": "K-S-Sb",
"density": 2.514953468481409,
"density_atomic": 0.03162352220864328,
"volume": 885.4168683445102,
"volume_molar": 19.04323218731796,
"formula_full": "K12 Sb4 S12",
"formula_reduced": "K3SbS3",
"formula_anonymous": "AB3C3",
"energy": -112.99430947000002,
"energy_per_atom": -4.0355110525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -106.95830947,
"band_gap": 2.6955,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.195000Z",
"spacegroup": 198
},
{
"id": "mp-26045",
"created_at": "2022-09-04T14:40:29.214560Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n8.725350 0.000000 0.000000\n0.000000 8.455292 0.000000\n0.000000 8.365568 12.000499\nLi Cr P O\n12 8 12 48\ndirect\n0.988349 0.775597 0.654888 Li\n0.412104 0.108362 0.309597 Li\n0.717695 0.499333 0.824189 Li\n0.217695 0.500667 0.675811 Li\n0.912104 0.891638 0.190403 Li\n0.488349 0.224403 0.845112 Li\n0.511651 0.775597 0.154888 Li\n0.087896 0.108362 0.809597 Li\n0.782305 0.499333 0.324189 Li\n0.282305 0.500667 0.175811 Li\n0.587896 0.891638 0.690403 Li\n0.011651 0.224403 0.345112 Li\n0.472618 0.145922 0.106861 Cr\n0.034828 0.364637 0.889166 Cr\n0.972618 0.854078 0.393139 Cr\n0.534828 0.635363 0.610834 Cr\n0.465172 0.364637 0.389166 Cr\n0.027382 0.145922 0.606861 Cr\n0.965172 0.635363 0.110834 Cr\n0.527382 0.854078 0.893139 Cr\n0.250792 0.951964 0.509397 P\n0.117279 0.238723 0.149552 P\n0.387508 0.534957 0.853574 P\n0.617279 0.761277 0.350448 P\n0.887508 0.465043 0.646426 P\n0.750792 0.048036 0.990603 P\n0.249208 0.951964 0.009397 P\n0.112492 0.534957 0.353574 P\n0.382721 0.238723 0.649552 P\n0.612492 0.465043 0.146426 P\n0.882721 0.761277 0.850448 P\n0.749208 0.048036 0.490603 P\n0.626996 0.890311 0.556089 O\n0.832639 0.044329 0.398282 O\n0.614524 0.337089 0.104017 O\n0.923640 0.623310 0.813450 O\n0.137850 0.988289 0.416914 O\n0.294693 0.213878 0.168476 O\n0.505400 0.618973 0.754521 O\n0.081196 0.334430 0.027655 O\n0.229585 0.514627 0.812375 O\n0.322517 0.749423 0.564277 O\n0.025612 0.048812 0.224783 O\n0.450273 0.326962 0.940792 O\n0.950273 0.673038 0.559208 O\n0.525612 0.951188 0.275217 O\n0.822517 0.250577 0.935723 O\n0.729585 0.485373 0.687625 O\n0.581196 0.665570 0.472345 O\n0.005400 0.381027 0.745479 O\n0.794693 0.786122 0.331524 O\n0.637850 0.011711 0.083086 O\n0.423640 0.376690 0.686550 O\n0.114524 0.662911 0.395983 O\n0.332639 0.955671 0.101718 O\n0.126996 0.109689 0.943911 O\n0.873004 0.890311 0.056089 O\n0.667361 0.044329 0.898282 O\n0.885476 0.337089 0.604017 O\n0.576360 0.623310 0.313450 O\n0.362150 0.988289 0.916914 O\n0.205307 0.213878 0.668476 O\n0.994600 0.618973 0.254521 O\n0.418804 0.334430 0.527655 O\n0.270415 0.514627 0.312375 O\n0.177483 0.749423 0.064277 O\n0.474388 0.048812 0.724783 O\n0.049727 0.326962 0.440792 O\n0.549727 0.673038 0.059208 O\n0.974388 0.951188 0.775217 O\n0.677483 0.250577 0.435723 O\n0.770415 0.485373 0.187625 O\n0.918804 0.665570 0.972345 O\n0.494600 0.381027 0.245479 O\n0.705307 0.786122 0.831524 O\n0.862150 0.011711 0.583086 O\n0.076360 0.376690 0.186550 O\n0.385476 0.662911 0.895983 O\n0.167361 0.955671 0.601718 O\n0.373004 0.109689 0.443911 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0739395548589123,
"density_atomic": 0.0903606226160234,
"volume": 885.341398542044,
"volume_molar": 6.66456315334431,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -615.7334717399999,
"energy_per_atom": -7.696668396749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.76547174,
"band_gap": 2.9063000000000003,
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"is_magnetic": true,
"total_magnetization": 23.999683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.680000Z",
"spacegroup": 14
}
]
}