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{
"id": "jvasp-13379",
"created_at": "2022-09-04T14:38:09.007541Z",
"updated_at": "2022-09-04T14:38:09.007576Z",
"structure_string": "Al4 Cd2 Cl16\n1.0\n0.000000 7.075443 0.035339\n6.435455 0.000000 0.000000\n0.000000 -0.594808 -12.841765\nAl Cd Cl\n4 2 16\ndirect\n0.438614 0.940249 0.455681 Al\n0.849948 0.432844 0.759425 Al\n0.849948 0.567157 0.259425 Al\n0.438614 0.059752 0.955681 Al\n0.999644 0.752336 0.501152 Cd\n0.999644 0.247665 0.001152 Cd\n0.592120 0.557416 0.171388 Cl\n0.592120 0.442585 0.671388 Cl\n0.946946 0.881681 0.298510 Cl\n0.946946 0.118320 0.798510 Cl\n0.216731 0.918300 0.046574 Cl\n0.216731 0.081701 0.546574 Cl\n0.836443 0.576113 0.914618 Cl\n0.697480 0.951104 0.557566 Cl\n0.697480 0.048896 0.057566 Cl\n0.083612 0.587897 0.685187 Cl\n0.343024 0.381606 0.939630 Cl\n0.343024 0.618395 0.439630 Cl\n0.464033 0.087328 0.311264 Cl\n0.464033 0.912673 0.811263 Cl\n0.836444 0.423888 0.414618 Cl\n0.083612 0.412104 0.185188 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:08.940332Z",
"structure_string": "Mn4 Si4 O14\n1.0\n2.656087 4.098530 0.000000\n-2.656087 4.098530 0.000000\n0.000000 0.000000 12.332262\nMn Si O\n4 4 14\ndirect\n0.042912 0.957088 0.000000 Mn\n0.042912 0.957088 0.500000 Mn\n0.014504 0.928698 0.250000 Mn\n0.071302 0.985496 0.750000 Mn\n0.384795 0.298993 0.130958 Si\n0.384795 0.298993 0.369042 Si\n0.701007 0.615205 0.630958 Si\n0.701007 0.615205 0.869042 Si\n0.841604 0.243621 0.635115 O\n0.841604 0.243621 0.864885 O\n0.262140 0.176336 0.469226 O\n0.262140 0.176336 0.030774 O\n0.823664 0.737860 0.969226 O\n0.823664 0.737860 0.530774 O\n0.329423 0.755769 0.635112 O\n0.282819 0.197064 0.250000 O\n0.329423 0.755769 0.864888 O\n0.756379 0.158395 0.135115 O\n0.244231 0.670576 0.364888 O\n0.244231 0.670576 0.135112 O\n0.802936 0.717181 0.750000 O\n0.756379 0.158395 0.364885 O\n",
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"formula_full": "Mn4 Si4 O14",
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{
"id": "jvasp-55661",
"created_at": "2022-09-04T14:38:06.618000Z",
"updated_at": "2022-09-04T14:38:06.618010Z",
"structure_string": "Al4 Cu2 Cl16\n1.0\n0.000000 6.361378 -0.127935\n7.344998 0.000000 0.000000\n0.000000 -0.967152 -12.074172\nAl Cu Cl\n4 2 16\ndirect\n0.810639 0.736044 0.812492 Al\n0.810639 0.763956 0.312492 Al\n0.189362 0.263956 0.187509 Al\n0.189362 0.236044 0.687509 Al\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.646569 -0.004976 0.362645 Cl\n0.353431 0.495024 0.137355 Cl\n0.353431 0.004976 0.637355 Cl\n0.646569 0.504976 0.862645 Cl\n0.169361 0.229446 0.361219 Cl\n0.830640 0.729446 0.138782 Cl\n0.830640 0.770554 0.638782 Cl\n0.309633 0.010294 0.113613 Cl\n0.690367 0.510294 0.386387 Cl\n0.129260 0.761068 0.896699 Cl\n0.309633 0.489706 0.613613 Cl\n0.690367 0.989706 0.886387 Cl\n0.870741 0.238932 0.103301 Cl\n0.129260 0.738932 0.396699 Cl\n0.169361 0.270554 0.861218 Cl\n0.870741 0.261068 0.603301 Cl\n",
"nsites": 22,
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"formula_full": "Al4 Cu2 Cl16",
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{
"id": "jvasp-44433",
"created_at": "2022-09-04T14:38:10.484726Z",
"updated_at": "2022-09-04T14:38:10.484756Z",
"structure_string": "Li10 W2 N2 O8\n1.0\n4.595018 2.455129 0.000000\n-4.595018 2.455129 0.000000\n0.000000 0.000000 9.626159\nLi W N O\n10 2 2 8\ndirect\n0.234708 0.800034 0.995572 Li\n0.199967 0.765292 0.495572 Li\n0.438163 0.823535 0.743201 Li\n0.176465 0.561837 0.243201 Li\n0.427176 0.427176 0.472946 Li\n0.572824 0.572824 0.972946 Li\n0.823535 0.438163 0.743201 Li\n0.561837 0.176465 0.243201 Li\n0.800034 0.234708 0.995572 Li\n0.765292 0.199967 0.495572 Li\n0.182590 0.182590 0.751036 W\n0.817410 0.817410 0.251036 W\n0.178533 0.178533 0.267556 N\n0.821467 0.821467 0.767556 N\n0.541908 0.837938 0.379622 O\n0.162062 0.458092 0.879622 O\n0.578772 0.871840 0.111071 O\n0.128160 0.421228 0.611071 O\n0.871840 0.578772 0.111071 O\n0.421228 0.128160 0.611071 O\n0.837938 0.541908 0.379622 O\n0.458092 0.162062 0.879622 O\n",
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"formula_anonymous": "ABC4D5",
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{
"id": "jvasp-53178",
"created_at": "2022-09-04T14:38:09.969286Z",
"updated_at": "2022-09-04T14:38:09.969309Z",
"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n7.830317 -0.029042 1.988271\n1.539491 7.677543 1.988271\n-0.035578 -0.029041 8.078727\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.625779 0.625779 0.625780 Cu\n0.241616 0.241616 0.241616 As\n0.764338 0.764338 0.764338 As\n0.123410 0.826977 0.359807 Pb\n0.163108 0.633986 0.880636 Pb\n0.359807 0.123410 0.826977 Pb\n0.633986 0.880636 0.163108 Pb\n0.826977 0.359807 0.123410 Pb\n0.880636 0.163108 0.633986 Pb\n0.832191 0.548702 0.383680 Cl\n0.548702 0.383680 0.832191 Cl\n0.635623 0.149517 0.447787 Cl\n0.149517 0.447787 0.635623 Cl\n0.447787 0.635623 0.149517 Cl\n0.001666 0.001666 0.001666 Cl\n0.383680 0.832191 0.548702 Cl\n0.854692 0.646509 0.951987 O\n0.064810 0.129596 0.361247 O\n0.129596 0.361247 0.064810 O\n0.361247 0.064810 0.129596 O\n0.646508 0.951987 0.854693 O\n0.951987 0.854692 0.646509 O\n",
"nsites": 22,
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"elements": [
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"density": 6.14081162911141,
"density_atomic": 0.04517980411825449,
"volume": 486.94323557527554,
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"formula_full": "Cu1 As2 Pb6 Cl7 O6",
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{
"id": "jvasp-45782",
"created_at": "2022-09-04T14:38:02.838421Z",
"updated_at": "2022-09-04T14:38:02.838442Z",
"structure_string": "Mn6 O4 F12\n1.0\n0.000000 5.388142 -0.012666\n4.674014 0.000000 0.000000\n0.000000 -0.912617 -9.932786\nMn O F\n6 4 12\ndirect\n0.500000 0.500000 0.000000 Mn\n0.261863 0.973312 0.756609 Mn\n0.738136 0.473312 0.743392 Mn\n0.500000 0.000000 0.500000 Mn\n0.261863 0.526687 0.256609 Mn\n0.738136 0.026687 0.243392 Mn\n0.477705 0.674783 0.823364 O\n0.522294 0.174784 0.676637 O\n0.477706 0.825215 0.323364 O\n0.522294 0.325216 0.176637 O\n0.021446 0.232731 0.190839 F\n0.978554 0.732730 0.309161 F\n0.778971 0.182979 0.425108 F\n0.302370 0.325104 0.420978 F\n0.697629 0.674895 0.579022 F\n0.302370 0.174896 0.920979 F\n0.021446 0.267269 0.690840 F\n0.978553 0.767268 0.809161 F\n0.778971 0.317020 0.925108 F\n0.221028 0.682979 0.074893 F\n0.221028 0.817020 0.574893 F\n0.697629 0.825103 0.079022 F\n",
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"volume": 250.20380505860473,
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"formula_full": "Mn6 O4 F12",
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{
"id": "jvasp-29394",
"created_at": "2022-09-04T14:38:06.704570Z",
"updated_at": "2022-09-04T14:38:06.704591Z",
"structure_string": "Tc2 Xe2 O8 F10\n1.0\n5.243437 0.000000 -0.000000\n-0.000000 7.169388 -3.493107\n0.000000 -0.024991 9.052624\nTc Xe O F\n2 2 8 10\ndirect\n0.095550 0.597582 0.195163 Tc\n0.595551 0.402418 0.804836 Tc\n0.450495 0.122753 0.245506 Xe\n0.950496 0.877247 0.754493 Xe\n0.574110 0.366729 0.351918 O\n0.309720 0.358482 0.716965 O\n0.074110 0.014811 0.648081 O\n0.574110 0.985190 0.351918 O\n0.809720 0.641518 0.283034 O\n0.074110 0.633271 0.648081 O\n0.290392 0.677996 0.355992 O\n0.790392 0.322004 0.644007 O\n0.758479 0.038371 0.076744 F\n0.114835 0.800388 0.143977 F\n0.258478 0.961629 0.923255 F\n0.118825 0.190706 0.381412 F\n0.614835 0.199612 0.856022 F\n0.417621 0.519209 0.038417 F\n0.614835 0.656411 0.856022 F\n0.114835 0.343590 0.143977 F\n0.917621 0.480791 0.961582 F\n0.618825 0.809294 0.618588 F\n",
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"volume": 339.8506301779116,
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{
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"created_at": "2022-09-04T14:38:09.266006Z",
"updated_at": "2022-09-04T14:38:09.266033Z",
"structure_string": "Tm4 Ti4 O14\n1.0\n7.112039 0.000000 0.000000\n3.556019 6.159206 0.000000\n3.556019 2.053069 5.806956\nTm Ti O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Tm\n0.500000 -0.000000 0.500000 Tm\n-0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.082799 0.082800 0.667201 O\n0.082799 0.667201 0.082800 O\n0.375000 0.375000 0.375000 O\n0.667200 0.667201 0.082800 O\n0.332799 0.332800 0.917201 O\n0.917200 0.332800 0.332800 O\n0.332799 0.917201 0.917201 O\n0.667200 0.082800 0.082800 O\n0.625000 0.625000 0.625000 O\n0.917200 0.917201 0.332800 O\n0.917200 0.332800 0.917201 O\n0.667200 0.082800 0.667201 O\n0.332799 0.917201 0.332800 O\n0.082799 0.667201 0.667201 O\n",
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{
"id": "jvasp-46381",
"created_at": "2022-09-04T14:38:09.049859Z",
"updated_at": "2022-09-04T14:38:09.049885Z",
"structure_string": "Tm4 Mn4 O14\n1.0\n-0.000000 4.930425 4.930425\n4.930425 0.000000 4.930425\n4.930425 4.930425 0.000000\nTm Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.919560 0.330441 0.919560 O\n0.625001 0.625001 0.625001 O\n0.330441 0.330441 0.919560 O\n0.919560 0.919560 0.330441 O\n0.330441 0.919560 0.330441 O\n0.080441 0.669560 0.080441 O\n0.080441 0.080441 0.669560 O\n0.375000 0.375000 0.375000 O\n0.669560 0.669560 0.080441 O\n0.080441 0.669560 0.669560 O\n0.919560 0.330441 0.330441 O\n0.669560 0.080441 0.080441 O\n0.669560 0.080441 0.669560 O\n0.330441 0.919560 0.919560 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Tm4 Mn4 O14",
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{
"id": "jvasp-55288",
"created_at": "2022-09-04T14:38:09.196132Z",
"updated_at": "2022-09-04T14:38:09.196156Z",
"structure_string": "Sr6 Tb2 Rh2 O12\n1.0\n6.823463 -0.005498 -0.227643\n-0.235182 6.819411 -0.227643\n-0.005316 -0.005498 6.827257\nTb Sr Rh O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Tb\n0.749999 0.749999 0.750001 Tb\n0.750000 0.380241 0.119760 Sr\n0.119759 0.750000 0.380242 Sr\n0.380240 0.119759 0.750000 Sr\n0.880240 0.249999 0.619760 Sr\n0.249999 0.619759 0.880242 Sr\n0.619759 0.880241 0.250001 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500001 Rh\n0.088850 0.292044 0.954623 O\n0.792043 0.588850 0.454623 O\n0.545378 0.207956 0.411150 O\n0.411150 0.545378 0.207957 O\n0.207956 0.411149 0.545378 O\n0.707955 0.045377 0.911150 O\n0.911150 0.707956 0.045379 O\n0.045378 0.911149 0.707957 O\n0.454622 0.792043 0.588851 O\n0.588850 0.454621 0.792045 O\n0.954621 0.088850 0.292044 O\n0.292044 0.954622 0.088851 O\n",
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{
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"created_at": "2022-09-04T14:38:05.569484Z",
"updated_at": "2022-09-04T14:38:05.569510Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.893180 4.838509 0.119996\n-2.893180 4.838509 -0.119996\n-0.208719 0.000000 9.204192\nLi Fe Si O\n4 2 4 12\ndirect\n0.606672 0.719794 0.881221 Li\n0.280206 0.393328 0.381221 Li\n0.719794 0.606672 0.618779 Li\n0.393328 0.280206 0.118779 Li\n0.249375 0.249375 0.750000 Fe\n0.750625 0.750625 0.250000 Fe\n0.137171 0.795294 0.633943 Si\n0.204706 0.862829 0.133943 Si\n0.795294 0.137171 0.866056 Si\n0.862829 0.204706 0.366056 Si\n0.759132 0.516975 0.414180 O\n0.483025 0.240868 0.914180 O\n0.000000 0.000000 0.000000 O\n0.122387 0.122387 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.367839 0.853269 0.707605 O\n0.516975 0.759132 0.085820 O\n0.240868 0.483025 0.585820 O\n0.146731 0.632161 0.207605 O\n0.853269 0.367839 0.792395 O\n0.877613 0.877613 0.750000 O\n0.632161 0.146731 0.292395 O\n",
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"elements": [
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],
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"formula_full": "Li4 Fe2 Si4 O12",
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{
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"created_at": "2022-09-04T14:38:08.355417Z",
"updated_at": "2022-09-04T14:38:08.355436Z",
"structure_string": "Sm4 Mn4 O14\n1.0\n0.000000 5.052541 5.052541\n5.052541 0.000000 5.052541\n5.052541 5.052541 0.000000\nSm Mn O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.924811 0.325189 0.924811 O\n0.625000 0.625000 0.625000 O\n0.325189 0.325189 0.924811 O\n0.924811 0.924811 0.325189 O\n0.325189 0.924811 0.325189 O\n0.075189 0.674811 0.075189 O\n0.075189 0.075189 0.674811 O\n0.375000 0.375000 0.375000 O\n0.674811 0.674811 0.075189 O\n0.075189 0.674811 0.674811 O\n0.924811 0.325189 0.325189 O\n0.674811 0.075189 0.075189 O\n0.674811 0.075189 0.674811 O\n0.325189 0.924811 0.924811 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sm",
"density": 6.727941770287597,
"density_atomic": 0.08528313291990215,
"volume": 257.96425678524713,
"volume_molar": 7.061350297316107,
"formula_full": "Sm4 Mn4 O14",
"formula_reduced": "Sm2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.8748469757053288,
"spacegroup": 227
}
]
}