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{
"id": "jvasp-99126",
"created_at": "2022-09-04T14:36:09.304112Z",
"updated_at": "2022-09-04T14:36:09.304143Z",
"structure_string": "Sr2 Zr2 P4 O16\n1.0\n5.147244 0.002174 -0.518507\n-0.063749 7.758582 -0.352341\n-0.006451 -0.018027 7.898412\nSr Zr P O\n2 2 4 16\ndirect\n0.696871 0.523475 0.770924 Sr\n0.303128 0.476524 0.229075 Sr\n0.340198 0.973694 0.277581 Zr\n0.659801 0.026305 0.722418 Zr\n0.199453 0.788913 0.873471 P\n0.212666 0.252248 0.629895 P\n0.787333 0.747751 0.370104 P\n0.800547 0.211085 0.126528 P\n0.260803 0.415170 0.541407 O\n0.563141 0.187945 0.231187 O\n0.926339 0.227669 0.668094 O\n0.739196 0.584829 0.458593 O\n0.407815 0.242461 0.794567 O\n0.592184 0.757538 0.205432 O\n0.073660 0.772330 0.331905 O\n0.049663 0.168100 0.242149 O\n0.769684 0.079500 0.974445 O\n0.230315 0.920499 0.025554 O\n0.189609 0.601298 0.922321 O\n0.950336 0.831898 0.757850 O\n0.307450 0.082865 0.534758 O\n0.692549 0.917134 0.465241 O\n0.810390 0.398700 0.077678 O\n0.436858 0.812054 0.768812 O\n",
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{
"id": "jvasp-99127",
"created_at": "2022-09-04T14:36:12.932251Z",
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"structure_string": "K4 Li8 B4 O12\n1.0\n6.377296 -0.000000 0.000000\n-0.000000 6.474720 0.000000\n0.000000 0.000000 7.919134\nK Li B O\n4 8 4 12\ndirect\n0.750000 0.393553 0.997019 K\n0.750000 0.106447 0.497020 K\n0.250000 0.893553 0.502980 K\n0.250000 0.606447 0.002980 K\n0.540401 0.964938 0.859997 Li\n0.459599 0.035062 0.140003 Li\n0.040401 0.464938 0.640003 Li\n0.959600 0.964938 0.859997 Li\n0.959600 0.535062 0.359997 Li\n0.459599 0.464938 0.640003 Li\n0.040401 0.035062 0.140003 Li\n0.540401 0.535062 0.359997 Li\n0.750000 0.670077 0.656845 B\n0.250000 0.329923 0.343155 B\n0.750000 0.829923 0.156845 B\n0.250000 0.170077 0.843155 B\n0.441794 0.240575 0.785462 O\n0.441794 0.259425 0.285462 O\n0.941794 0.740575 0.714537 O\n0.750000 0.509092 0.537505 O\n0.250000 0.490908 0.462495 O\n0.058207 0.240575 0.785462 O\n0.941794 0.759425 0.214538 O\n0.558207 0.759425 0.214538 O\n0.750000 0.990908 0.037505 O\n0.058207 0.259425 0.285462 O\n0.250000 0.009092 0.962494 O\n0.558207 0.740575 0.714537 O\n",
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{
"id": "jvasp-99128",
"created_at": "2022-09-04T14:36:14.665174Z",
"updated_at": "2022-09-04T14:36:14.665198Z",
"structure_string": "Ba4 Zn2 Si4 O14\n1.0\n6.703542 0.004534 -1.544422\n-2.014428 6.393713 -1.544422\n0.004138 0.005645 8.523321\nBa Zn Si O\n4 2 4 14\ndirect\n0.816663 0.731349 0.026330 Ba\n0.731349 0.816663 0.526330 Ba\n0.268650 0.183336 0.473670 Ba\n0.183336 0.268651 0.973670 Ba\n0.741000 0.258999 0.250000 Zn\n0.258999 0.741000 0.750000 Zn\n0.167862 0.604023 0.362611 Si\n0.395976 0.832137 0.137390 Si\n0.832137 0.395976 0.637390 Si\n0.604024 0.167863 0.862611 Si\n0.759210 0.023236 0.867049 O\n0.618452 0.325315 0.044487 O\n0.976764 0.240790 0.632951 O\n0.674685 0.381547 0.455514 O\n0.041849 0.355314 0.263912 O\n0.665273 0.334727 0.750000 O\n0.355315 0.041850 0.763912 O\n0.334727 0.665272 0.250000 O\n0.240790 0.976764 0.132951 O\n0.023236 0.759209 0.367049 O\n0.958150 0.644685 0.736088 O\n0.381548 0.674685 0.955514 O\n0.644685 0.958150 0.236088 O\n0.325315 0.618452 0.544487 O\n",
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"elements": [
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{
"id": "jvasp-9913",
"created_at": "2022-09-04T14:38:30.088252Z",
"updated_at": "2022-09-04T14:38:30.088269Z",
"structure_string": "Sb2 F10\n1.0\n3.643200 -0.000000 0.000000\n-1.821599 5.412409 -0.000000\n0.000000 -0.000000 8.440956\nSb F\n2 10\ndirect\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.465852 0.931704 0.250000 F\n0.534148 0.068296 0.750000 F\n0.080153 0.160305 0.584157 F\n0.919847 0.839696 0.415844 F\n0.339369 0.678738 0.913544 F\n0.660631 0.321262 0.086457 F\n0.660631 0.321262 0.413544 F\n0.339369 0.678738 0.586457 F\n0.080153 0.160305 0.915844 F\n0.919847 0.839696 0.084156 F\n",
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{
"id": "jvasp-99132",
"created_at": "2022-09-04T14:36:17.014748Z",
"updated_at": "2022-09-04T14:36:17.014774Z",
"structure_string": "Rb4 Si4 Bi4 S16\n1.0\n6.524203 0.000000 -0.316337\n0.000000 6.757537 0.000000\n-0.149012 0.000000 16.894253\nRb Si Bi S\n4 4 4 16\ndirect\n0.248187 0.244745 0.965477 Rb\n0.748186 0.255255 0.465477 Rb\n0.251814 0.744746 0.534522 Rb\n0.751813 0.755255 0.034522 Rb\n0.955085 0.268777 0.158661 Si\n0.455085 0.231223 0.658661 Si\n0.544914 0.768778 0.341339 Si\n0.044915 0.731223 0.841339 Si\n0.961870 0.286633 0.722777 Bi\n0.038129 0.713367 0.277222 Bi\n0.461870 0.213367 0.222778 Bi\n0.538129 0.786633 0.777222 Bi\n0.865734 0.992639 0.856110 S\n0.840836 0.494854 0.864762 S\n0.340837 0.005146 0.364762 S\n0.159163 0.505146 0.135238 S\n0.180592 0.240754 0.584582 S\n0.819408 0.759247 0.415418 S\n0.623748 0.813220 0.220146 S\n0.376251 0.186781 0.779853 S\n0.680592 0.259246 0.084582 S\n0.876251 0.313220 0.279853 S\n0.134265 0.007361 0.143889 S\n0.634265 0.492639 0.643889 S\n0.659163 0.994855 0.635237 S\n0.365734 0.507361 0.356111 S\n0.319408 0.740754 0.915418 S\n0.123749 0.686781 0.720146 S\n",
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"spacegroup": 14
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{
"id": "jvasp-9914",
"created_at": "2022-09-04T14:38:32.012823Z",
"updated_at": "2022-09-04T14:38:32.012849Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n3.165039 0.000000 0.000000\n-1.582520 5.397811 0.000000\n0.000000 0.000000 10.747909\nMg Sn O\n2 4 8\ndirect\n0.387849 0.775698 0.750000 Mg\n0.612151 0.224302 0.250000 Mg\n0.869100 0.738200 0.079352 Sn\n0.130900 0.261800 0.920648 Sn\n0.869100 0.738200 0.420648 Sn\n0.130900 0.261800 0.579352 Sn\n0.222124 0.444248 0.380535 O\n0.777876 0.555752 0.619465 O\n0.777876 0.555752 0.880535 O\n0.222124 0.444248 0.119465 O\n0.985693 0.971387 0.250000 O\n0.014307 0.028613 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"density": 5.891233892867636,
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"volume": 183.6203118091605,
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"formula_full": "Mg2 Sn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-99143",
"created_at": "2022-09-04T14:36:18.837899Z",
"updated_at": "2022-09-04T14:36:18.837919Z",
"structure_string": "K12 Sb4 Te12\n1.0\n10.322702 -0.000000 0.000000\n0.000000 10.322702 -0.000000\n-0.000000 0.000000 10.322702\nK Sb Te\n12 4 12\ndirect\n0.576367 0.576367 0.576367 K\n0.923632 0.423632 0.076367 K\n0.076367 0.923632 0.423632 K\n0.423632 0.076367 0.923632 K\n0.327109 0.327109 0.327109 K\n0.172891 0.672891 0.827109 K\n0.827109 0.172891 0.672891 K\n0.672891 0.827109 0.172891 K\n0.817538 0.817538 0.817538 K\n0.682462 0.182462 0.317538 K\n0.317538 0.682462 0.182462 K\n0.182462 0.317538 0.682462 K\n0.966681 0.533319 0.466681 Sb\n0.533319 0.466681 0.966681 Sb\n0.466681 0.966681 0.533319 Sb\n0.033319 0.033319 0.033319 Sb\n0.227401 0.615540 0.501102 Te\n0.501102 0.227401 0.615540 Te\n0.615540 0.501102 0.227401 Te\n0.884459 0.498897 0.727401 Te\n0.001103 0.272599 0.384459 Te\n0.384459 0.001103 0.272599 Te\n-0.001103 0.772599 0.115540 Te\n0.498897 0.727401 0.884459 Te\n0.115540 -0.001103 0.772599 Te\n0.727401 0.884459 0.498897 Te\n0.772599 0.115540 -0.001103 Te\n0.272599 0.384459 0.001103 Te\n",
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],
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"volume": 1099.9683025070185,
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"formula_full": "K12 Sb4 Te12",
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{
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"created_at": "2022-09-04T14:36:22.065947Z",
"updated_at": "2022-09-04T14:36:22.065961Z",
"structure_string": "Pr6 B2 W2 O18\n1.0\n8.803413 -0.000000 -0.000000\n-4.401707 7.623979 0.000000\n-0.000000 -0.000000 5.590501\nPr B W O\n6 2 2 18\ndirect\n0.725485 0.640667 0.203198 Pr\n0.274515 0.359333 0.703198 Pr\n0.640666 0.915182 0.703198 Pr\n0.915181 0.274515 0.203198 Pr\n0.359333 0.084818 0.203198 Pr\n0.084818 0.725485 0.703198 Pr\n0.000000 0.000000 0.860016 B\n0.000000 0.000000 0.360016 B\n0.333333 0.666667 0.245281 W\n0.666667 0.333333 0.745281 W\n0.271527 0.799849 0.041854 O\n0.954220 0.128974 0.852161 O\n0.517724 0.378859 0.970754 O\n0.825246 0.954220 0.352161 O\n0.378858 0.861136 0.470754 O\n0.621141 0.138864 0.970754 O\n0.799849 0.528322 0.541854 O\n0.482276 0.621141 0.470754 O\n0.471678 0.271527 0.541854 O\n0.128974 0.174754 0.352161 O\n0.728472 0.200151 0.541854 O\n0.861135 0.482276 0.970754 O\n0.528321 0.728473 0.041854 O\n0.174754 0.045780 0.852161 O\n0.045779 0.871026 0.352161 O\n0.871025 0.825246 0.852161 O\n0.200151 0.471678 0.041854 O\n0.138864 0.517724 0.470754 O\n",
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{
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"created_at": "2022-09-04T14:36:20.869766Z",
"updated_at": "2022-09-04T14:36:20.869795Z",
"structure_string": "Cr4 Bi4 O12\n1.0\n5.435592 0.000000 0.000000\n-0.000000 5.612892 0.000000\n0.000000 0.000000 7.773248\nCr Bi O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.009538 0.948667 0.750000 Bi\n0.990461 0.051333 0.250000 Bi\n0.509538 0.551333 0.250000 Bi\n0.490461 0.448667 0.750000 Bi\n0.087925 0.475668 0.250000 O\n0.199845 0.203313 0.957027 O\n0.199845 0.203313 0.542973 O\n0.800155 0.796686 0.042973 O\n0.300155 0.703313 0.542973 O\n0.800155 0.796686 0.457027 O\n0.699844 0.296687 0.457027 O\n0.699844 0.296687 0.042973 O\n0.587925 0.024332 0.750000 O\n0.912075 0.524332 0.750000 O\n0.412075 0.975668 0.250000 O\n0.300155 0.703313 0.957027 O\n",
"nsites": 20,
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"density": 8.65358268254148,
"density_atomic": 0.08433229809847273,
"volume": 237.15706142202478,
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"formula_full": "Cr4 Bi4 O12",
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{
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"created_at": "2022-09-04T14:36:31.063320Z",
"updated_at": "2022-09-04T14:36:31.063341Z",
"structure_string": "Li4 Fe4 Se8 O24\n1.0\n8.379714 0.006090 -2.690483\n-4.454312 7.097703 -2.690511\n-0.003367 -0.006127 8.801068\nLi Fe Se O\n4 4 8 24\ndirect\n0.374997 0.689964 0.814956 Li\n0.310040 0.124997 0.685040 Li\n0.874991 0.560035 0.185033 Li\n0.439961 0.624999 0.314959 Li\n0.165867 0.625000 0.040866 Fe\n0.875000 0.834135 0.459136 Fe\n0.375000 0.415864 0.540865 Fe\n0.584134 0.124999 0.959135 Fe\n0.130680 0.962364 0.274870 Se\n0.062505 0.287633 0.668315 Se\n0.605810 0.937500 0.225128 Se\n0.037628 0.312503 0.168310 Se\n0.712369 0.380678 0.774873 Se\n0.144191 0.869318 0.831690 Se\n0.619317 0.394188 0.331685 Se\n0.687498 0.855812 0.725130 Se\n0.263127 0.880539 0.212177 O\n0.697289 0.572284 0.272259 O\n0.630539 0.513122 0.712174 O\n0.175036 0.550024 0.227741 O\n0.949048 0.736876 0.617416 O\n0.486873 0.199047 0.117413 O\n0.685953 0.840795 0.520296 O\n0.429499 0.409204 0.345158 O\n0.081635 0.369461 0.882585 O\n0.800951 0.918367 0.287829 O\n0.574967 0.302706 0.874991 O\n0.052704 0.824963 0.374990 O\n0.834343 0.314052 0.154841 O\n0.159209 0.679503 0.845161 O\n0.668365 0.050952 0.787827 O\n0.064051 0.084343 0.654843 O\n0.590790 0.935950 0.020294 O\n0.915657 0.570494 0.979706 O\n0.449977 0.677715 0.625008 O\n0.119461 0.331634 0.382582 O\n0.320497 0.165657 0.479707 O\n0.322281 0.947289 0.772259 O\n0.427718 0.699979 0.125012 O\n0.300026 0.425037 0.727741 O\n",
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"volume": 523.4216051433683,
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{
"id": "jvasp-99160",
"created_at": "2022-09-04T14:36:32.211697Z",
"updated_at": "2022-09-04T14:36:32.211727Z",
"structure_string": "Al4 Tl4 Br16\n1.0\n7.407741 0.000000 0.000000\n0.000000 8.221310 -2.502630\n0.000000 0.146377 13.267560\nAl Tl Br\n4 4 16\ndirect\n0.783332 0.289113 0.546677 Al\n0.216668 0.710888 0.453323 Al\n0.783332 0.710888 0.953323 Al\n0.216668 0.289112 0.046677 Al\n0.107111 0.000000 0.250000 Tl\n0.358739 0.500000 0.750000 Tl\n0.641261 0.500000 0.250000 Tl\n0.892889 0.000000 0.750000 Tl\n0.256319 0.202298 0.864971 Br\n0.733071 0.434295 0.893122 Br\n0.743681 0.202298 0.364971 Br\n0.425964 0.847023 0.377609 Br\n0.743681 0.797703 0.135030 Br\n0.071082 0.782299 0.911665 Br\n0.256319 0.797703 0.635030 Br\n0.071082 0.217702 0.588335 Br\n0.425964 0.152977 0.122391 Br\n0.266929 0.565705 0.106878 Br\n0.928918 0.782299 0.411665 Br\n0.928918 0.217702 0.088335 Br\n0.266929 0.434295 0.393122 Br\n0.574036 0.847023 0.877609 Br\n0.574036 0.152977 0.622391 Br\n0.733071 0.565706 0.606878 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Tl",
"Br"
],
"chemical_system": "Al-Br-Tl",
"density": 4.514104438264317,
"density_atomic": 0.029603104613623334,
"volume": 810.7257773549607,
"volume_molar": 20.342936454133305,
"formula_full": "Al4 Tl4 Br16",
"formula_reduced": "AlTlBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 13
},
{
"id": "jvasp-99163",
"created_at": "2022-09-04T14:36:31.634889Z",
"updated_at": "2022-09-04T14:36:31.634928Z",
"structure_string": "Li12 Br6 N2\n1.0\n6.180680 0.000000 -0.033418\n0.000000 6.281096 0.000000\n-0.020883 0.000000 8.975145\nLi Br N\n12 6 2\ndirect\n0.398977 0.430292 0.695829 Li\n0.337170 0.264225 0.422454 Li\n0.837170 0.235775 0.922454 Li\n0.601024 0.569709 0.304171 Li\n0.662831 0.735775 0.577546 Li\n0.101024 0.930292 0.804172 Li\n0.898976 0.069709 0.195828 Li\n0.750484 0.330121 0.535649 Li\n0.249517 0.669879 0.464351 Li\n0.250483 0.169879 0.035649 Li\n0.749517 0.830121 0.964351 Li\n0.162831 0.764226 0.077546 Li\n0.007113 0.480590 0.256667 Br\n0.992888 0.519410 0.743333 Br\n0.507113 0.019410 0.756667 Br\n0.492887 0.980591 0.243333 Br\n0.500000 0.500000 -0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.8153343756028373,
"density_atomic": 0.05740137498558918,
"volume": 348.4237094498359,
"volume_molar": 10.49128311214127,
"formula_full": "Li12 Br6 N2",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.9655645565,
"spacegroup": 14
}
]
}