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{
"id": "jvasp-117201",
"created_at": "2022-09-04T14:38:51.476130Z",
"updated_at": "2022-09-04T14:38:51.476151Z",
"structure_string": "Mn1 Zn3 Fe8 O16\n1.0\n5.749935 -0.000000 0.000000\n0.000000 5.749935 0.000000\n-0.000000 -0.000000 8.128060\nMn Zn Fe O\n1 3 8 16\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.747918 Zn\n-0.000000 0.500000 0.252082 Zn\n-0.000000 0.746865 0.876807 Fe\n0.500000 0.251562 0.371325 Fe\n0.746865 0.000000 0.123193 Fe\n0.251562 0.500000 0.628675 Fe\n0.253135 0.000000 0.123193 Fe\n-0.000000 0.253135 0.876807 Fe\n0.500000 0.748439 0.371325 Fe\n0.748439 0.500000 0.628675 Fe\n0.500000 0.237482 0.128375 O\n0.762519 0.500000 0.871625 O\n0.277426 0.000000 0.359039 O\n0.237482 0.500000 0.871625 O\n0.722575 0.000000 0.359039 O\n-0.000000 0.722575 0.640961 O\n-0.000000 0.222158 0.113223 O\n-0.000000 0.777843 0.113223 O\n0.222158 0.000000 0.886777 O\n0.724495 0.500000 0.390899 O\n0.777843 0.000000 0.886777 O\n0.275506 0.500000 0.390899 O\n0.500000 0.762519 0.128375 O\n0.500000 0.275506 0.609101 O\n0.500000 0.724495 0.609101 O\n-0.000000 0.277426 0.640961 O\n",
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{
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"structure_string": "Li8 V4 O8 F8\n1.0\n5.821688 -0.000247 -0.000059\n0.000247 5.914526 0.051551\n0.000085 -0.040706 8.265792\nLi V O F\n8 4 8 8\ndirect\n0.244952 0.258293 0.383741 Li\n0.244954 0.741708 0.116258 Li\n0.259730 0.500000 0.750001 Li\n0.507569 0.256617 0.993937 Li\n0.507574 0.743382 0.506066 Li\n0.745712 0.499999 0.250000 Li\n0.742668 0.249088 0.611900 Li\n0.742670 0.750911 0.888099 Li\n0.031577 0.242992 0.978450 V\n0.031582 0.757007 0.521548 V\n0.226001 0.000001 0.750000 V\n0.740430 -0.000001 0.249999 V\n0.779028 0.025737 0.032545 O\n0.779029 0.974262 0.467455 O\n0.219902 0.537513 0.497202 O\n0.219899 0.462488 0.002797 O\n0.004535 0.762951 0.740716 O\n0.246262 0.012137 0.982160 O\n0.004533 0.237048 0.759283 O\n0.246265 0.987863 0.517840 O\n0.985118 0.248513 0.244291 F\n0.478828 0.242239 0.749844 F\n0.478829 0.757762 0.750156 F\n0.516704 0.244704 0.255680 F\n0.516705 0.755294 0.244320 F\n0.756914 0.527920 0.493315 F\n0.756912 0.472079 0.006685 F\n0.985120 0.751487 0.255708 F\n",
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"volume": 284.624306981859,
"volume_molar": 6.121598715579306,
"formula_full": "Li8 V4 O8 F8",
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{
"id": "jvasp-119422",
"created_at": "2022-09-04T14:38:51.312643Z",
"updated_at": "2022-09-04T14:38:51.312660Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.840785 -0.014689 -0.066511\n-1.477194 8.490738 -4.071832\n0.227597 0.115164 9.489633\nLi Mn Co O\n8 2 4 14\ndirect\n0.925715 0.851161 0.218746 Li\n0.215945 0.431643 0.360786 Li\n0.509787 0.019225 0.514217 Li\n0.775411 0.550401 0.637633 Li\n0.076609 0.153653 0.778764 Li\n0.351739 0.703082 0.926957 Li\n0.647376 0.295271 0.067763 Li\n0.142827 0.285327 0.580144 Li\n0.998053 0.996090 0.996763 Mn\n0.575341 0.150805 0.295313 Mn\n0.428194 0.856551 0.713681 Co\n0.712882 0.425563 0.850939 Co\n0.286244 0.572550 0.142258 Co\n0.857155 0.714437 0.429145 Co\n0.814654 0.628952 0.038659 O\n0.468371 0.937118 0.100705 O\n0.758224 0.516959 0.246774 O\n0.037456 0.075418 0.378469 O\n0.329777 0.660094 0.535107 O\n0.612244 0.224486 0.690140 O\n0.899109 0.798758 0.819873 O\n0.187011 0.374293 0.963279 O\n0.385639 0.771026 0.325262 O\n0.672059 0.344214 0.445118 O\n0.955788 0.911323 0.610535 O\n0.247115 0.493640 0.760790 O\n0.529821 0.059223 0.897292 O\n0.099509 0.198731 0.174890 O\n",
"nsites": 28,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-122491",
"created_at": "2022-09-04T14:38:54.367225Z",
"updated_at": "2022-09-04T14:38:54.367258Z",
"structure_string": "Ba4 Na4 V4 S16\n1.0\n9.428956 0.000000 0.000000\n-0.000000 6.137399 2.170412\n-0.000000 0.050970 12.188568\nBa Na V S\n4 4 4 16\ndirect\n0.882115 0.377103 0.344543 Ba\n0.617886 0.377103 0.844544 Ba\n0.117885 0.622897 0.655457 Ba\n0.382115 0.622897 0.155456 Ba\n0.121442 0.226387 0.022073 Na\n0.378558 0.226387 0.522073 Na\n0.878559 0.773613 0.977927 Na\n0.621442 0.773613 0.477927 Na\n0.117432 0.879094 0.316283 V\n0.382568 0.879094 0.816283 V\n0.882568 0.120906 0.683717 V\n0.617433 0.120906 0.183717 V\n0.330634 0.218231 0.766510 S\n0.169366 0.218231 0.266510 S\n0.064413 0.790970 0.164055 S\n0.435587 0.790970 0.664055 S\n0.935587 0.209030 0.835945 S\n0.564413 0.209030 0.335945 S\n0.432133 0.179709 0.075280 S\n0.705717 0.319408 0.591622 S\n0.567868 0.820291 0.924720 S\n0.932133 0.820291 0.424720 S\n0.294284 0.680592 0.408378 S\n0.205716 0.680592 0.908378 S\n0.830634 0.781769 0.733490 S\n0.794284 0.319408 0.091622 S\n0.067868 0.179709 0.575280 S\n0.669366 0.781769 0.233490 S\n",
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"formula_full": "Ba4 Na4 V4 S16",
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},
{
"id": "jvasp-117422",
"created_at": "2022-09-04T14:38:49.870813Z",
"updated_at": "2022-09-04T14:38:49.870837Z",
"structure_string": "Na12 Co4 O12\n1.0\n8.917829 -0.000000 0.000000\n0.000000 8.917829 0.000000\n-0.000000 -0.000000 4.537649\nNa Co O\n12 4 12\ndirect\n0.618732 0.133402 -0.000000 Na\n0.366598 0.118732 0.500000 Na\n0.859709 0.140291 0.500000 Na\n0.359709 0.359709 -0.000000 Na\n0.866598 0.381268 -0.000000 Na\n0.118732 0.366598 0.500000 Na\n0.881268 0.633402 0.500000 Na\n0.133402 0.618732 -0.000000 Na\n0.640291 0.640291 -0.000000 Na\n0.140291 0.859709 0.500000 Na\n0.633402 0.881268 0.500000 Na\n0.381268 0.866598 -0.000000 Na\n0.884132 0.884132 -0.000000 Co\n0.384132 0.615869 0.500000 Co\n0.615869 0.384132 0.500000 Co\n0.115869 0.115869 -0.000000 Co\n0.905177 0.094823 -0.000000 O\n0.317267 0.107374 -0.000000 O\n0.607374 0.182733 0.500000 O\n0.107374 0.317267 -0.000000 O\n0.817267 0.392626 0.500000 O\n0.405177 0.405177 0.500000 O\n0.594823 0.594823 0.500000 O\n0.182733 0.607374 0.500000 O\n0.892626 0.682733 -0.000000 O\n0.392626 0.817267 0.500000 O\n0.682733 0.892626 -0.000000 O\n0.094823 0.905177 -0.000000 O\n",
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"formula_full": "Na12 Co4 O12",
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"spacegroup": 136
},
{
"id": "jvasp-117206",
"created_at": "2022-09-04T14:38:49.354189Z",
"updated_at": "2022-09-04T14:38:49.354227Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n2.863223 -0.000000 0.000000\n0.000000 8.857636 0.000000\n-0.000000 -0.000000 10.380829\nLi Ti Fe O\n4 4 4 16\ndirect\n0.250000 0.242648 0.642844 Li\n0.250000 0.742648 0.857156 Li\n0.749999 0.757353 0.357156 Li\n0.749999 0.257352 0.142844 Li\n0.250000 0.099311 0.394797 Ti\n0.250000 0.599311 0.105203 Ti\n0.749999 0.900689 0.605203 Ti\n0.749999 0.400689 0.894797 Ti\n0.749999 0.450816 0.389243 Fe\n0.749999 0.950816 0.110757 Fe\n0.250000 0.549184 0.610757 Fe\n0.250000 0.049184 0.889243 Fe\n0.250000 0.587260 0.430858 O\n0.250000 0.087260 0.069142 O\n0.749999 0.034983 0.282342 O\n0.749999 0.534984 0.217658 O\n0.250000 0.965017 0.717658 O\n0.250000 0.465017 0.782342 O\n0.749999 0.120617 0.526446 O\n0.250000 0.807054 0.151827 O\n0.250000 0.879383 0.473554 O\n0.250000 0.379383 0.026446 O\n0.749999 0.192947 0.848173 O\n0.749999 0.692947 0.651827 O\n0.749999 0.912740 0.930858 O\n0.250000 0.307053 0.348173 O\n0.749999 0.620617 0.973554 O\n0.749999 0.412740 0.569142 O\n",
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],
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"formula_full": "Li4 Ti4 Fe4 O16",
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"spacegroup": 62
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{
"id": "jvasp-113256",
"created_at": "2022-09-04T14:38:49.049209Z",
"updated_at": "2022-09-04T14:38:49.049223Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.988858 -0.000203 0.000054\n0.000490 11.390505 -0.003978\n-0.000064 0.002208 5.973821\nLi Mn P O\n4 4 4 16\ndirect\n0.992073 0.065314 0.220390 Li\n0.492177 0.434674 0.720459 Li\n0.992178 0.565321 0.279598 Li\n0.492071 0.934681 0.779549 Li\n0.987109 0.328996 0.965980 Mn\n0.487112 0.671002 0.034062 Mn\n0.487013 0.170999 0.465902 Mn\n0.987011 0.829000 0.534054 Mn\n0.497727 0.914969 0.263172 P\n0.997822 0.585026 0.763219 P\n0.497819 0.414976 0.236833 P\n0.997727 0.085033 0.736771 P\n0.390996 0.354540 0.019505 O\n0.890908 0.145460 0.519430 O\n0.411762 0.844282 0.051922 O\n0.911832 0.655711 0.551967 O\n0.411831 0.344292 0.448087 O\n0.911761 0.155721 0.948020 O\n0.807810 0.918531 0.277714 O\n0.883374 0.458748 0.741341 O\n0.807904 0.418534 0.222299 O\n0.307809 0.081467 0.722235 O\n0.883273 0.958755 0.758675 O\n0.383377 0.541256 0.258711 O\n0.891006 0.645459 0.980554 O\n0.383280 0.041248 0.241270 O\n0.307906 0.581463 0.777748 O\n0.390901 0.854540 0.480509 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-113251",
"created_at": "2022-09-04T14:38:49.043153Z",
"updated_at": "2022-09-04T14:38:49.043173Z",
"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n6.191195 -0.044733 0.085822\n3.081330 5.370131 0.085822\n-0.105971 -0.060861 10.051463\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.673824 0.673823 0.102886 Li\n0.988624 0.988624 0.011382 Li\n0.992923 0.992923 0.502032 Li\n0.335262 0.335262 0.595639 Li\n0.831080 0.831080 0.786051 Cr\n0.170014 0.665880 0.287341 Cr\n0.665880 0.170014 0.287341 Cr\n0.831299 0.333357 0.785233 Sn\n0.169376 0.169376 0.285538 Sn\n0.333357 0.831299 0.785233 Sn\n0.676128 0.676128 0.502920 Te\n0.345193 0.345193 0.017900 Te\n0.150460 0.150461 0.901242 O\n0.139138 0.696211 0.899488 O\n0.339549 0.339549 0.389182 O\n0.493453 0.038338 0.164168 O\n0.038338 0.493453 0.164168 O\n0.842253 0.842253 0.397792 O\n0.964848 0.524741 0.662304 O\n0.508742 0.508742 0.668055 O\n0.842714 0.306186 0.398934 O\n0.994690 0.994690 0.192036 O\n0.992626 0.992626 0.682503 O\n0.669630 0.669630 0.894199 O\n0.483772 0.483771 0.167829 O\n0.306186 0.842714 0.398934 O\n0.524741 0.964848 0.662304 O\n0.696211 0.139139 0.899488 O\n",
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"formula_full": "Li4 Cr3 Sn3 Te2 O16",
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{
"id": "jvasp-119635",
"created_at": "2022-09-04T14:38:51.726765Z",
"updated_at": "2022-09-04T14:38:51.726785Z",
"structure_string": "Pr12 As4 Br12\n1.0\n9.804748 -0.000000 -3.466502\n-4.902374 8.491161 -3.466502\n-0.000000 -0.000000 10.399506\nPr As Br\n12 4 12\ndirect\n0.480957 0.490479 0.240479 Pr\n0.750000 0.240479 0.259521 Pr\n0.750000 0.009521 0.490479 Pr\n0.240479 0.480957 0.490479 Pr\n0.259521 0.750000 0.240479 Pr\n0.019043 0.259521 0.009521 Pr\n0.009521 0.019043 0.259521 Pr\n0.490479 0.750000 0.009521 Pr\n0.490479 0.240479 0.480957 Pr\n0.009521 0.490479 0.750000 Pr\n0.259521 0.009521 0.019043 Pr\n0.240479 0.259521 0.750000 Pr\n0.250000 0.500000 0.000000 As\n0.000000 0.250000 0.500000 As\n0.500000 0.000000 0.250000 As\n0.250000 0.250000 0.250000 As\n0.250000 0.758132 0.741869 Br\n0.516263 0.508132 0.758132 Br\n0.983738 0.741868 0.991869 Br\n0.741868 0.250000 0.758132 Br\n0.991869 0.983737 0.741869 Br\n0.250000 0.991868 0.508132 Br\n0.758132 0.516263 0.508132 Br\n0.508132 0.250000 0.991869 Br\n0.758132 0.741868 0.250000 Br\n0.741869 0.991868 0.983738 Br\n0.991869 0.508132 0.250000 Br\n0.508132 0.758132 0.516263 Br\n",
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{
"id": "jvasp-117177",
"created_at": "2022-09-04T14:38:48.907111Z",
"updated_at": "2022-09-04T14:38:48.907128Z",
"structure_string": "Sm8 Sb20\n1.0\n4.257145 0.000000 0.000000\n-0.000000 13.125642 2.819352\n0.000000 0.056415 14.974666\nSm Sb\n8 20\ndirect\n0.250000 0.668725 0.577861 Sm\n0.750001 0.331275 0.422139 Sm\n0.250000 0.391557 0.771489 Sm\n0.750001 0.608443 0.228511 Sm\n0.250000 0.951918 0.362671 Sm\n0.750001 0.048081 0.637330 Sm\n0.250000 0.662275 0.855223 Sm\n0.750001 0.337724 0.144777 Sm\n0.750001 0.287049 0.650510 Sb\n0.250000 0.140278 0.778776 Sb\n0.750001 0.859722 0.221224 Sb\n0.750001 0.856469 0.519864 Sb\n0.750001 0.574595 0.734913 Sb\n0.250000 0.143531 0.480136 Sb\n0.250000 0.712951 0.349490 Sb\n0.250000 0.425405 0.265087 Sb\n0.750001 0.848886 0.825692 Sb\n0.750001 0.580800 0.024510 Sb\n0.750001 0.138665 0.322364 Sb\n0.250000 0.861334 0.677636 Sb\n0.250000 0.970640 0.099128 Sb\n0.250000 0.419200 0.975490 Sb\n0.750001 0.279373 0.940213 Sb\n0.250000 0.720627 0.059787 Sb\n0.750001 0.575234 0.448035 Sb\n0.250000 0.424766 0.551966 Sb\n0.250000 0.151113 0.174308 Sb\n0.750001 0.029359 0.900872 Sb\n",
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"formula_full": "Sm8 Sb20",
"formula_reduced": "Sm2Sb5",
"formula_anonymous": "A2B5",
"energy_above_hull": 1.7102868928571426,
"spacegroup": 11
},
{
"id": "jvasp-122106",
"created_at": "2022-09-04T14:38:55.413860Z",
"updated_at": "2022-09-04T14:38:55.413887Z",
"structure_string": "Pr4 Al18 Ir6\n1.0\n7.614784 -0.006181 0.000000\n-3.740032 6.633034 0.000000\n-0.000000 -0.000000 9.682644\nPr Al Ir\n4 18 6\ndirect\n0.995519 0.670435 0.250000 Pr\n0.004480 0.329564 0.750000 Pr\n0.670435 0.995519 0.250000 Pr\n0.329564 0.004480 0.750000 Pr\n0.454758 0.661122 0.750000 Al\n0.545242 0.338878 0.250000 Al\n0.661122 0.454758 0.750000 Al\n0.338878 0.545242 0.250000 Al\n0.334668 0.334668 0.951005 Al\n0.665332 0.665332 0.048995 Al\n0.665332 0.665332 0.451005 Al\n0.334668 0.334668 0.548994 Al\n0.335113 0.003030 0.071835 Al\n0.664886 0.996970 0.571835 Al\n0.003030 0.335113 0.428165 Al\n0.335113 0.003030 0.428165 Al\n0.996970 0.664886 0.571835 Al\n0.996970 0.664886 0.928165 Al\n0.003030 0.335113 0.071835 Al\n0.868523 0.868523 0.750000 Al\n0.131477 0.131477 0.250000 Al\n0.664886 0.996970 0.928165 Al\n0.000000 0.000000 0.000000 Ir\n0.670605 0.329395 -0.000000 Ir\n0.329395 0.670605 -0.000000 Ir\n0.329395 0.670605 0.500000 Ir\n0.670605 0.329395 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Pr",
"density": 7.482036599357737,
"density_atomic": 0.057278688986512595,
"volume": 488.838004071517,
"volume_molar": 10.513754533414744,
"formula_full": "Pr4 Al18 Ir6",
"formula_reduced": "Pr2(Al3Ir)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": null,
"spacegroup": 63
},
{
"id": "jvasp-122533",
"created_at": "2022-09-04T14:38:51.047151Z",
"updated_at": "2022-09-04T14:38:51.047176Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.992564623335176,
"density_atomic": 0.08145686764463726,
"volume": 343.7402003002676,
"volume_molar": 7.393042396710021,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4358183,
"spacegroup": 33
}
]
}