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{
"id": "jvasp-25792",
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"structure_string": "K4 Ti2 Si6 O18\n1.0\n7.572172 -0.019698 1.002666\n0.876080 7.521347 1.002666\n-0.022184 -0.019698 7.638236\nK Ti Si O\n4 2 6 18\ndirect\n0.774899 0.222247 0.991061 K\n0.991059 0.774899 0.222248 K\n0.222247 0.991060 0.774900 K\n0.501133 0.501133 0.501134 K\n0.219052 0.219052 0.219052 Ti\n0.740406 0.740406 0.740407 Ti\n0.441840 0.542382 0.018821 Si\n0.018821 0.441840 0.542382 Si\n0.542382 0.018820 0.441840 Si\n0.887929 0.101373 0.511287 Si\n0.511286 0.887929 0.101374 Si\n0.101374 0.511286 0.887929 Si\n0.246853 0.627945 0.949528 O\n0.005719 0.105046 0.317523 O\n0.430858 0.343947 0.120532 O\n0.120532 0.430858 0.343947 O\n0.676066 0.162145 0.479887 O\n0.550916 0.846656 0.590745 O\n0.631856 0.906362 0.911308 O\n0.590744 0.550916 0.846656 O\n0.479887 0.676066 0.162146 O\n0.911307 0.631855 0.906363 O\n0.846656 0.590744 0.550917 O\n0.627945 0.949527 0.246853 O\n0.949527 0.246852 0.627946 O\n0.343947 0.120531 0.430858 O\n0.162146 0.479887 0.676067 O\n0.105046 0.317523 0.005720 O\n0.906362 0.911307 0.631856 O\n0.317523 0.005719 0.105047 O\n",
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"structure_string": "K8 Sr2 Si6 O18\n1.0\n7.191958 -0.000039 0.000000\n-2.758847 6.641763 -0.000000\n0.000000 0.000000 11.064901\nK Sr Si O\n8 2 6 18\ndirect\n0.658296 0.234428 0.750000 K\n0.054465 0.945534 0.000000 K\n0.499938 0.500061 0.000000 K\n0.765572 0.341704 0.250000 K\n0.781755 0.773180 0.750000 K\n0.499938 0.500061 0.500000 K\n0.226819 0.218244 0.250000 K\n0.054465 0.945534 0.500000 K\n0.275815 0.744436 0.750000 Sr\n0.255563 0.724185 0.250000 Sr\n0.590105 0.019875 0.469341 Si\n0.189043 0.259512 0.750000 Si\n0.740488 0.810956 0.250000 Si\n0.980125 0.409895 0.969341 Si\n0.590105 0.019875 0.030659 Si\n0.980125 0.409895 0.530659 Si\n0.738004 0.261996 0.500000 O\n0.973958 0.602364 0.897148 O\n0.114054 0.446965 0.408800 O\n0.548105 0.597593 0.250000 O\n0.201987 0.041248 0.750000 O\n0.958752 0.798013 0.250000 O\n0.397636 0.026041 0.102852 O\n0.402406 0.451895 0.750000 O\n0.052326 0.269551 0.871366 O\n0.553034 0.885946 0.591200 O\n0.738004 0.261996 0.000000 O\n0.730448 0.947674 0.371366 O\n0.730448 0.947674 0.128634 O\n0.114054 0.446965 0.091200 O\n0.973958 0.602364 0.602852 O\n0.397636 0.026041 0.397148 O\n0.553034 0.885946 0.908800 O\n0.052326 0.269551 0.628634 O\n",
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{
"id": "jvasp-25807",
"created_at": "2022-09-04T14:37:41.146369Z",
"updated_at": "2022-09-04T14:37:41.146394Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n7.646649 -0.010646 0.925681\n0.819106 7.602659 0.925681\n-0.011871 -0.010646 7.702466\nK Si Sn O\n4 6 2 18\ndirect\n0.780183 0.220971 0.992097 K\n0.499867 0.499866 0.499866 K\n0.992098 0.780183 0.220972 K\n0.220973 0.992097 0.780183 K\n0.451908 0.540792 0.020203 Si\n0.106258 0.513404 0.890934 Si\n0.513405 0.890933 0.106258 Si\n0.540792 0.020202 0.451908 Si\n0.020203 0.451908 0.540792 Si\n0.890934 0.106257 0.513404 Si\n0.745230 0.745229 0.745230 Sn\n0.223518 0.223518 0.223518 Sn\n-0.005283 0.109056 0.315904 O\n0.157282 0.494867 0.677590 O\n0.848008 0.596246 0.540382 O\n0.256558 0.621062 0.956056 O\n0.124742 0.448043 0.345140 O\n0.540382 0.848007 0.596247 O\n0.621063 0.956056 0.256557 O\n0.922439 0.920771 0.635073 O\n0.635074 0.922438 0.920772 O\n0.109057 0.315904 -0.005283 O\n0.448043 0.345140 0.124742 O\n0.677590 0.157281 0.494868 O\n0.596248 0.540381 0.848008 O\n0.494868 0.677590 0.157281 O\n0.345140 0.124741 0.448043 O\n0.315904 -0.005283 0.109056 O\n0.920773 0.635072 0.922439 O\n0.956056 0.256557 0.621063 O\n",
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{
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"created_at": "2022-09-04T14:37:45.566702Z",
"updated_at": "2022-09-04T14:37:45.566725Z",
"structure_string": "K1 Si1 O3\n1.0\n3.673898 -0.000000 -0.000000\n0.000000 3.673898 -0.000000\n0.000000 0.000000 3.673898\nK Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "jvasp-60695",
"created_at": "2022-09-04T14:37:05.226203Z",
"updated_at": "2022-09-04T14:37:05.226226Z",
"structure_string": "K2 V6 Se4 O24\n1.0\n3.565649 -6.175885 -0.000000\n3.565650 6.175885 0.000000\n0.000000 -0.000000 11.348484\nK V Se O\n2 6 4 24\ndirect\n0.333333 0.666667 0.947450 K\n0.666667 0.333333 0.447450 K\n0.789448 0.123402 0.783761 V\n0.666046 0.789448 0.283762 V\n0.123402 0.333954 0.283762 V\n0.876598 0.666046 0.783761 V\n0.333954 0.210553 0.783761 V\n0.210552 0.876599 0.283762 V\n0.000000 0.000000 0.056290 Se\n0.000000 0.000000 0.556290 Se\n0.333333 0.666667 0.516645 Se\n0.666667 0.333333 0.016646 Se\n0.746955 0.874457 0.817275 O\n0.919609 0.458611 0.757511 O\n0.080391 0.541390 0.257511 O\n0.458611 0.539002 0.257511 O\n0.539002 0.080391 0.757511 O\n0.253045 0.125543 0.317275 O\n0.127502 0.253045 0.817275 O\n0.125543 0.872499 0.817275 O\n0.874457 0.127502 0.317275 O\n0.872498 0.746955 0.317275 O\n0.120368 0.866444 0.123458 O\n0.198638 0.784062 0.450216 O\n0.866444 0.746076 0.623458 O\n0.133556 0.253924 0.123458 O\n0.746076 0.879632 0.123458 O\n0.879632 0.133556 0.623458 O\n0.541389 0.460998 0.757511 O\n0.414576 0.198638 0.950215 O\n0.784062 0.585424 0.950215 O\n0.215938 0.414576 0.450216 O\n0.585424 0.801362 0.450216 O\n0.801362 0.215938 0.950215 O\n0.253924 0.120368 0.623458 O\n0.460998 0.919609 0.257511 O\n",
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{
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"created_at": "2022-09-04T14:38:40.496964Z",
"updated_at": "2022-09-04T14:38:40.496996Z",
"structure_string": "K4 Se4 O14\n1.0\n7.449099 0.020215 0.400359\n3.631452 6.504001 0.400359\n0.039573 0.023301 7.505451\nK Se O\n4 4 14\ndirect\n0.791472 0.496461 0.632762 K\n0.503539 0.208527 0.867238 K\n0.208528 0.503538 0.367238 K\n0.496461 0.791472 0.132762 K\n0.285912 0.929200 0.625510 Se\n0.070799 0.714088 0.874491 Se\n0.714088 0.070799 0.374491 Se\n0.929201 0.285911 0.125510 Se\n0.166780 0.183525 0.045906 O\n0.816475 0.833219 0.454094 O\n0.833220 0.816474 0.954094 O\n0.183525 0.166780 0.545906 O\n0.866180 0.466437 0.270803 O\n0.533562 0.133820 0.229197 O\n0.639110 0.250360 0.523251 O\n0.466438 0.866179 0.770803 O\n0.749640 0.360889 0.976749 O\n0.060058 0.939942 0.750000 O\n0.250360 0.639110 0.023251 O\n0.360890 0.749639 0.476749 O\n0.133820 0.533562 0.729197 O\n0.939942 0.060057 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:35:56.622881Z",
"structure_string": "K8 Se4 O16\n1.0\n5.964567 -0.000000 0.000000\n-0.000000 7.634883 0.000000\n0.000000 0.000000 10.422801\nK Se O\n8 4 16\ndirect\n0.750000 0.161920 0.918042 K\n0.250000 0.838079 0.081958 K\n0.750000 0.661920 0.581958 K\n0.250000 0.338079 0.418042 K\n0.750000 -0.004287 0.295349 K\n0.250000 0.004287 0.704651 K\n0.750000 0.495712 0.204651 K\n0.250000 0.504287 0.795349 K\n0.750000 0.222295 0.580375 Se\n0.750000 0.722295 0.919625 Se\n0.250000 0.277705 0.080375 Se\n0.250000 0.777705 0.419625 Se\n0.021082 0.206698 0.157418 O\n0.521082 0.793302 0.842582 O\n0.250000 0.495583 0.073308 O\n0.021082 0.706698 0.342582 O\n0.521082 0.293302 0.657418 O\n0.478918 0.206698 0.157418 O\n0.978918 0.793302 0.842582 O\n0.750000 0.311283 0.432851 O\n0.250000 0.688717 0.567149 O\n0.750000 0.811283 0.067149 O\n0.250000 0.188717 0.932851 O\n0.750000 0.004417 0.573308 O\n0.250000 0.995583 0.426692 O\n0.750000 0.504416 0.926692 O\n0.978918 0.293302 0.657418 O\n0.478918 0.706698 0.342582 O\n",
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{
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"created_at": "2022-09-04T14:37:45.496889Z",
"updated_at": "2022-09-04T14:37:45.496906Z",
"structure_string": "K6 Sc2 Si4 O14\n1.0\n2.826282 -4.895265 0.000000\n2.826282 4.895265 -0.000000\n-0.000000 0.000000 13.793198\nK Sc Si O\n6 2 4 14\ndirect\n0.333333 0.666666 0.592787 K\n0.000000 0.000000 0.750000 K\n0.666666 0.333333 0.407213 K\n0.333333 0.666666 0.907213 K\n0.666666 0.333333 0.092787 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666666 0.128868 Si\n0.666666 0.333333 0.871132 Si\n0.333333 0.666666 0.371132 Si\n0.666666 0.333333 0.628868 Si\n0.174448 0.348896 0.407920 O\n0.825551 0.174448 0.592080 O\n0.825551 0.174448 0.907920 O\n0.174448 0.825551 0.092080 O\n0.825551 0.651104 0.592080 O\n0.348896 0.174448 0.907920 O\n0.348896 0.174448 0.592080 O\n0.651104 0.825551 0.092080 O\n0.174448 0.348896 0.092080 O\n0.174448 0.825551 0.407920 O\n0.825551 0.651104 0.907920 O\n0.666666 0.333333 0.750000 O\n0.651104 0.825551 0.407920 O\n0.333333 0.666666 0.250000 O\n",
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"formula_full": "K6 Sc2 Si4 O14",
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{
"id": "jvasp-39397",
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"updated_at": "2022-09-04T14:37:51.275585Z",
"structure_string": "K1 Sc1 O3\n1.0\n4.185846 -0.000000 -0.000000\n0.000000 4.185846 -0.000000\n0.000000 -0.000000 4.185846\nK Sc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:37:03.888181Z",
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{
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"created_at": "2022-09-04T14:37:42.031348Z",
"updated_at": "2022-09-04T14:37:42.031370Z",
"structure_string": "K1 Zn4 Sb3 O12\n1.0\n5.504045 3.177761 2.463512\n-5.504044 3.177762 2.463512\n-0.000000 -6.355523 2.463512\nK Zn Sb O\n1 4 3 12\ndirect\n0.508880 0.508879 0.508879 K\n0.025414 0.637357 0.508034 Zn\n0.508034 0.025414 0.637357 Zn\n0.637359 0.508034 0.025413 Zn\n0.987495 0.987494 0.987495 Zn\n0.067152 0.193134 0.652722 Sb\n0.193134 0.652721 0.067153 Sb\n0.652722 0.067152 0.193135 Sb\n0.734469 0.161845 0.534511 O\n0.116992 0.319450 0.986397 O\n0.319451 0.986396 0.116992 O\n0.986396 0.116991 0.319451 O\n0.391101 0.252648 0.729213 O\n0.654815 0.962685 0.891798 O\n0.729214 0.391100 0.252647 O\n0.252647 0.729212 0.391102 O\n0.534512 0.734468 0.161845 O\n0.891798 0.654814 0.962686 O\n0.962686 0.891798 0.654814 O\n0.161845 0.534512 0.734469 O\n",
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{
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"created_at": "2022-09-04T14:36:02.397288Z",
"updated_at": "2022-09-04T14:36:02.397313Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.522980 0.000000 0.000000\n0.000000 10.746569 0.000000\n0.000000 0.000000 13.123108\nK Si Sb O\n8 8 8 40\ndirect\n0.804066 0.062139 0.607414 K\n0.304066 0.562139 0.892587 K\n0.695934 0.062139 0.107414 K\n0.774269 0.307917 0.382074 K\n0.274269 0.807917 0.117927 K\n0.725730 0.307917 0.882074 K\n0.225731 0.807917 0.617927 K\n0.195934 0.562139 0.392587 K\n0.004086 0.001341 0.318641 Si\n0.824815 0.750722 0.000510 Si\n0.324816 0.250722 0.499491 Si\n0.675184 0.750722 0.500510 Si\n0.175184 0.250722 -0.000510 Si\n0.504086 0.501341 0.181359 Si\n0.495914 0.001341 0.818641 Si\n0.995914 0.501341 0.681359 Si\n0.500811 0.001332 0.381830 Sb\n0.753739 0.749599 0.252895 Sb\n0.246261 0.249599 0.747105 Sb\n0.746261 0.749599 0.752895 Sb\n0.253739 0.249599 0.247105 Sb\n0.000811 0.501332 0.118170 Sb\n-0.000811 0.001332 0.881830 Sb\n0.499189 0.501332 0.618170 Sb\n0.198710 0.973516 0.393982 O\n0.325558 0.232300 0.098364 O\n0.825558 0.732300 0.401636 O\n0.174442 0.232300 0.598364 O\n0.681318 0.766519 0.102427 O\n0.318682 0.266519 0.897573 O\n0.818682 0.766519 0.602427 O\n0.181318 0.266519 0.397573 O\n0.530429 0.874821 0.272481 O\n0.533536 0.877422 0.492487 O\n0.469571 0.374821 0.727519 O\n0.969571 0.874821 0.772481 O\n0.030429 0.374821 0.227519 O\n0.482446 0.131897 0.274321 O\n0.517554 0.631897 0.725679 O\n0.017554 0.131897 0.774321 O\n0.982446 0.631897 0.225679 O\n0.957907 0.886203 0.239292 O\n0.042093 0.386203 0.760708 O\n0.542093 0.886203 0.739292 O\n0.457907 0.386203 0.260708 O\n0.042805 0.117228 0.238478 O\n0.957195 0.617228 0.761522 O\n0.033536 0.377422 0.007513 O\n0.457195 0.117228 0.738478 O\n0.542805 0.617228 0.261522 O\n0.801290 0.473516 0.606018 O\n0.301290 0.973516 0.893982 O\n0.698710 0.473516 0.106018 O\n0.806919 0.033186 0.391804 O\n0.193081 0.533186 0.608197 O\n0.693081 0.033186 0.891804 O\n0.306919 0.533186 0.108196 O\n0.487678 0.134858 0.488235 O\n0.512322 0.634858 0.511765 O\n0.012322 0.134858 0.988235 O\n0.987678 0.634858 0.011765 O\n0.466464 0.377422 0.507513 O\n0.674442 0.732300 0.901636 O\n0.966464 0.877422 0.992487 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Si",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Si",
"density": 3.883677826125578,
"density_atomic": 0.06957086330821191,
"volume": 919.9253388084039,
"volume_molar": 8.65612481092953,
"formula_full": "K8 Si8 Sb8 O40",
"formula_reduced": "KSiSbO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.0306375249999995,
"spacegroup": 33
}
]
}