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{
"id": "jvasp-99147",
"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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"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",
"nsites": 28,
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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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"volume": 183.6203118091605,
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"formula_anonymous": "AB2C4",
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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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{
"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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"formula_full": "Sb2 F10",
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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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"formula_full": "Ba4 Zn2 Si4 O14",
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{
"id": "jvasp-99127",
"created_at": "2022-09-04T14:36:12.932251Z",
"updated_at": "2022-09-04T14:36:12.932285Z",
"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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"formula_full": "K4 Li8 B4 O12",
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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-99125",
"created_at": "2022-09-04T14:36:06.657104Z",
"updated_at": "2022-09-04T14:36:06.657130Z",
"structure_string": "Mg12 Si4 O16 F8\n1.0\n4.746240 0.000000 0.000000\n-0.000000 8.774269 0.000000\n0.000000 0.000000 10.321135\nMg Si O F\n12 4 16 8\ndirect\n0.990029 0.430238 0.632824 Mg\n0.490029 0.569762 0.867175 Mg\n0.009971 0.569762 0.367175 Mg\n0.494743 0.750000 0.593224 Mg\n0.509971 0.430238 0.132825 Mg\n0.009971 0.930238 0.367175 Mg\n0.490029 0.930238 0.867175 Mg\n0.005257 0.750000 0.093225 Mg\n0.990029 0.069762 0.632824 Mg\n0.509971 0.069762 0.132825 Mg\n0.994743 0.250000 0.906775 Mg\n0.505257 0.250000 0.406775 Mg\n0.920956 0.750000 0.780306 Si\n0.579044 0.750000 0.280306 Si\n0.079044 0.250000 0.219693 Si\n0.420956 0.250000 0.719693 Si\n0.732443 0.602621 0.208498 O\n0.232443 0.397379 0.291501 O\n0.735730 0.250000 0.220971 O\n0.767557 0.602621 0.708497 O\n0.222851 0.250000 0.073601 O\n0.232443 0.102621 0.291501 O\n0.264270 0.750000 0.779029 O\n0.267557 0.397379 0.791502 O\n0.777149 0.750000 0.926399 O\n0.767557 0.897379 0.708497 O\n0.722851 0.750000 0.426399 O\n0.277149 0.250000 0.573601 O\n0.235730 0.750000 0.279029 O\n0.267557 0.102621 0.791502 O\n0.732443 0.897379 0.208498 O\n0.764270 0.250000 0.720971 O\n0.772624 0.084685 0.466803 F\n0.272624 0.915315 0.033197 F\n0.227376 0.584685 0.533197 F\n0.727376 0.084685 0.966802 F\n0.727376 0.415315 0.966802 F\n0.772624 0.415315 0.466803 F\n0.227376 0.915315 0.533197 F\n0.272624 0.584685 0.033197 F\n",
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"formula_full": "Mg12 Si4 O16 F8",
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{
"id": "jvasp-99124",
"created_at": "2022-09-04T14:36:03.604202Z",
"updated_at": "2022-09-04T14:36:03.604222Z",
"structure_string": "Na8 Li10 B6 O18\n1.0\n6.960258 -0.014297 1.862215\n3.110794 6.226424 1.862215\n0.017359 0.010708 9.785186\nNa Li B O\n8 10 6 18\ndirect\n0.879131 0.363658 0.483775 Na\n0.222907 0.333562 0.785179 Na\n0.666438 0.777092 0.714823 Na\n0.636342 0.120869 0.016226 Na\n0.333562 0.222907 0.285179 Na\n0.777093 0.666438 0.214823 Na\n0.363658 0.879130 0.983775 Na\n0.120870 0.636342 0.516227 Na\n0.985809 0.923178 0.139674 Li\n0.297779 0.517126 0.011544 Li\n0.482874 0.702221 0.488458 Li\n0.076821 0.014192 0.360328 Li\n0.721251 0.278749 0.250001 Li\n0.702222 0.482873 0.988458 Li\n0.923179 0.985807 0.639674 Li\n0.278749 0.721250 0.750001 Li\n0.014192 0.076821 0.860328 Li\n0.517127 0.297778 0.511544 Li\n0.917562 0.747478 0.904494 B\n0.747479 0.917561 0.404494 B\n0.082438 0.252521 0.095508 B\n0.252521 0.082438 0.595508 B\n0.394225 0.605774 0.250001 B\n0.605775 0.394225 0.750001 B\n0.708623 0.001218 0.263416 O\n0.001218 0.708622 0.763416 O\n0.206048 0.793951 0.250001 O\n0.466260 0.478665 0.144827 O\n0.521334 0.533740 0.355175 O\n0.033780 0.790411 0.977259 O\n0.478666 0.466259 0.644827 O\n0.793952 0.206048 0.750001 O\n0.277689 0.249567 0.028729 O\n0.750433 0.722310 0.471272 O\n0.291378 -0.001218 0.736585 O\n0.209589 0.966219 0.522743 O\n-0.001218 0.291377 0.236585 O\n0.533740 0.521334 0.855175 O\n0.966220 0.209588 0.022743 O\n0.790411 0.033780 0.477258 O\n0.722311 0.750432 0.971272 O\n0.249568 0.277689 0.528729 O\n",
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"formula_full": "Na8 Li10 B6 O18",
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{
"id": "jvasp-9912",
"created_at": "2022-09-04T14:38:29.940088Z",
"updated_at": "2022-09-04T14:38:29.940107Z",
"structure_string": "Sb4 O8\n1.0\n3.300585 0.000000 0.000000\n-1.650294 5.294688 0.000000\n-0.000000 0.000000 11.133255\nSb O\n4 8\ndirect\n0.866604 0.733205 0.077861 Sb\n0.133399 0.266795 0.922139 Sb\n0.866604 0.733205 0.422139 Sb\n0.133399 0.266795 0.577860 Sb\n0.243585 0.487168 0.407555 O\n0.756418 0.512833 0.592444 O\n0.756418 0.512833 0.907555 O\n0.243585 0.487168 0.092444 O\n0.914844 0.829684 0.250000 O\n0.085159 0.170317 0.750000 O\n0.500001 -0.000000 0.000000 O\n0.500001 -0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.24923019250812,
"density_atomic": 0.061677646635867514,
"volume": 194.55995250346692,
"volume_molar": 9.763895168623268,
"formula_full": "Sb4 O8",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.5145277000000004,
"spacegroup": 63
},
{
"id": "jvasp-99115",
"created_at": "2022-09-04T14:35:59.389617Z",
"updated_at": "2022-09-04T14:35:59.389644Z",
"structure_string": "Na8 Si8 O20\n1.0\n4.862275 -0.018960 0.000000\n-0.087308 8.434243 0.000000\n0.000000 0.000000 12.004751\nNa Si O\n8 8 20\ndirect\n0.758679 0.367618 0.998917 Na\n0.231307 0.116892 0.958754 Na\n0.258680 0.867618 0.501083 Na\n0.741319 0.132382 0.498917 Na\n0.731306 0.616892 0.541246 Na\n0.268693 0.383108 0.458754 Na\n0.241319 0.632382 0.001083 Na\n0.768692 0.883108 0.041246 Na\n0.692254 0.045616 0.799689 Si\n0.195726 0.173406 0.676071 Si\n0.804273 0.826594 0.323929 Si\n0.304274 0.326594 0.176071 Si\n0.307744 0.954384 0.200311 Si\n0.807744 0.454384 0.299689 Si\n0.695725 0.673406 0.823929 Si\n0.192255 0.545616 0.700311 Si\n0.638967 0.937054 0.232161 O\n0.863153 0.138779 0.699371 O\n0.138967 0.437054 0.267839 O\n0.765295 0.856944 0.786342 O\n0.363154 0.638779 0.800629 O\n0.234703 0.143056 0.213658 O\n0.248828 0.609477 0.576396 O\n0.751170 0.390523 0.423604 O\n0.251171 0.890523 0.076396 O\n0.738674 0.862126 0.452051 O\n0.861031 0.562946 0.732161 O\n0.265296 0.356944 0.713657 O\n0.748828 0.109477 0.923604 O\n0.361032 0.062946 0.767839 O\n0.261325 0.137874 0.547949 O\n0.761324 0.637874 0.952051 O\n0.238675 0.362126 0.047949 O\n0.136845 0.861220 0.300629 O\n0.734702 0.643056 0.286342 O\n0.636845 0.361220 0.199371 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.457599684101966,
"density_atomic": 0.07312758775858874,
"volume": 492.29027106492856,
"volume_molar": 8.235114742032097,
"formula_full": "Na8 Si8 O20",
"formula_reduced": "Na2Si2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.9276980777777772,
"spacegroup": 14
}
]
}