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{
"id": "jvasp-121202",
"created_at": "2022-09-04T14:38:55.388163Z",
"updated_at": "2022-09-04T14:38:55.388190Z",
"structure_string": "Li2 Te1\n1.0\n5.153716 0.919103 -0.362168\n-1.782297 -3.108158 -0.211554\n-1.363123 -5.154806 -4.604366\nLi Te\n2 1\ndirect\n0.782202 0.739286 0.727922 Li\n0.457733 0.459219 0.354602 Li\n0.120049 0.099374 0.041261 Te\n",
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{
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"structure_string": "Li1 Be1 Nb1\n1.0\n1.363873 -2.362297 -0.000000\n1.363873 2.362297 0.000000\n-0.000000 0.000000 7.052342\nLi Be Nb\n1 1 1\ndirect\n0.666666 0.333332 0.310929 Li\n0.000000 0.000000 0.000026 Be\n0.333332 0.666666 0.689044 Nb\n",
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{
"id": "jvasp-119990",
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"structure_string": "Be1 Si1 Te1\n1.0\n4.090705 -0.036733 0.000000\n-2.063084 5.677549 0.000000\n0.000000 0.000000 2.969708\nBe Si Te\n1 1 1\ndirect\n0.467135 0.088548 0.000000 Be\n0.041543 0.227285 0.000000 Si\n0.491324 0.684167 0.000000 Te\n",
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{
"id": "jvasp-11158",
"created_at": "2022-09-04T14:37:15.758568Z",
"updated_at": "2022-09-04T14:37:15.758589Z",
"structure_string": "Li4 Pd2 F12\n1.0\n0.000000 4.638812 0.000730\n4.641925 0.000000 0.000000\n0.000000 -4.637117 -9.084081\nLi Pd F\n4 2 12\ndirect\n0.336179 0.999832 0.336190 Li\n0.336178 0.500167 0.836189 Li\n0.663820 0.000167 0.663810 Li\n0.663821 0.499832 0.163810 Li\n-0.000000 0.499999 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.966684 0.306332 0.661381 F\n0.033314 0.806332 0.838619 F\n0.033314 0.693667 0.338619 F\n0.966685 0.193667 0.161381 F\n0.294911 0.204059 0.500004 F\n0.294912 0.295940 0.000005 F\n0.705088 0.795940 0.499995 F\n0.356025 0.806153 0.161325 F\n0.643974 0.193846 0.838675 F\n0.356025 0.693845 0.661325 F\n0.705087 0.704058 0.999995 F\n0.643974 0.306154 0.338675 F\n",
"nsites": 18,
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{
"id": "jvasp-119199",
"created_at": "2022-09-04T14:38:52.168970Z",
"updated_at": "2022-09-04T14:38:52.168992Z",
"structure_string": "Cr5 In1 S8\n1.0\n8.900167 -0.000000 2.349513\n8.219576 3.413437 2.349513\n-0.000000 -0.000000 8.673777\nCr In S\n5 1 8\ndirect\n0.203051 0.203051 0.165152 Cr\n0.796057 0.796058 0.834158 Cr\n0.500580 0.500581 0.500128 Cr\n0.841130 0.841131 0.473986 Cr\n0.157545 0.157545 0.527474 Cr\n0.981543 0.981544 0.007997 In\n0.414621 0.414621 0.327409 S\n0.584636 0.584637 0.673581 S\n0.736889 0.736889 0.345330 S\n0.262087 0.262087 0.656414 S\n0.076406 0.076406 0.349550 S\n0.923822 0.923823 0.649544 S\n0.328172 0.328172 0.989294 S\n0.672353 0.672354 0.010477 S\n",
"nsites": 14,
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{
"id": "jvasp-27196",
"created_at": "2022-09-04T14:38:19.632397Z",
"updated_at": "2022-09-04T14:38:19.632417Z",
"structure_string": "Rb2 Ti6 O13\n1.0\n3.838074 0.000000 -0.000000\n-1.919038 7.882983 -1.445531\n-0.000000 0.003952 9.188888\nRb Ti O\n2 6 13\ndirect\n0.455069 0.910140 0.250922 Rb\n0.544929 0.089859 0.749078 Rb\n0.114580 0.229161 0.095107 Ti\n0.885418 0.770838 0.904893 Ti\n0.173760 0.347519 0.437422 Ti\n0.826238 0.652480 0.562579 Ti\n0.234094 0.468188 0.778951 Ti\n0.765904 0.531811 0.221049 Ti\n0.641037 0.282078 0.110569 O\n0.358960 0.717922 0.889432 O\n0.861653 0.723308 0.384257 O\n0.138345 0.276691 0.615743 O\n0.703480 0.406964 0.428006 O\n0.761516 0.523035 0.760922 O\n0.918574 0.837151 0.709988 O\n0.081424 0.162848 0.290013 O\n0.169699 0.339398 0.917709 O\n0.238482 0.476964 0.239078 O\n0.000000 0.000000 0.000000 O\n0.296517 0.593035 0.571994 O\n0.830299 0.660601 0.082291 O\n",
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"elements": [
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],
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"density_atomic": 0.07552976839078716,
"volume": 278.0360703788614,
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{
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"created_at": "2022-09-04T14:37:12.721022Z",
"updated_at": "2022-09-04T14:37:12.721047Z",
"structure_string": "Y3 Mg1\n1.0\n3.545833 0.000000 0.000000\n-1.772916 3.070782 -0.000000\n-0.000000 -0.000000 11.155368\nY Mg\n3 1\ndirect\n0.333332 0.666667 0.500000 Y\n0.666666 0.333333 0.244827 Y\n0.666666 0.333333 0.755173 Y\n0.333332 0.666667 0.000000 Mg\n",
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"spacegroup": 187
},
{
"id": "jvasp-25658",
"created_at": "2022-09-04T14:38:16.708267Z",
"updated_at": "2022-09-04T14:38:16.708287Z",
"structure_string": "Zn4 P6 N12 O1\n1.0\n6.595938 0.000000 -2.332016\n-3.297969 5.712251 -2.332016\n0.000000 -0.000000 6.996049\nZn P N O\n4 6 12 1\ndirect\n0.000000 0.000000 0.702838 Zn\n-0.000000 0.702838 -0.000000 Zn\n0.702838 -0.000000 -0.000000 Zn\n0.297162 0.297162 0.297162 Zn\n0.750000 0.500000 0.249999 P\n0.250000 0.500000 0.750000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.250000 0.750000 P\n0.500000 0.750000 0.249999 P\n0.750000 0.250000 0.500000 P\n0.274713 0.539511 0.539510 N\n-0.000000 0.460489 0.735203 N\n0.725287 0.264797 0.264796 N\n0.460489 0.735203 -0.000001 N\n0.539511 0.539511 0.274713 N\n0.539511 0.274713 0.539510 N\n0.735203 0.460489 -0.000001 N\n0.264797 0.264797 0.725287 N\n-0.000000 0.735203 0.460489 N\n0.735204 -0.000000 0.460489 N\n0.460489 -0.000000 0.735203 N\n0.264797 0.725287 0.264796 N\n0.000000 0.000000 0.000000 O\n",
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},
{
"id": "jvasp-97782",
"created_at": "2022-09-04T14:35:52.801674Z",
"updated_at": "2022-09-04T14:35:52.801706Z",
"structure_string": "Rb8 Tc12 S26\n1.0\n9.658463 -0.070566 -0.824221\n-4.874681 8.338367 -0.824221\n0.018340 0.031697 14.011694\nRb Tc S\n8 12 26\ndirect\n0.696169 0.754413 0.336927 Rb\n0.626934 0.902069 0.617215 Rb\n0.097932 0.373067 0.882785 Rb\n0.373066 0.097932 0.382785 Rb\n0.902068 0.626933 0.117215 Rb\n0.754413 0.696169 0.836927 Rb\n0.303832 0.245587 0.663073 Rb\n0.245587 0.303832 0.163073 Rb\n0.317313 0.014509 0.978451 Tc\n0.398950 0.842466 0.075547 Tc\n0.682688 0.985491 0.021549 Tc\n0.014509 0.317313 0.478451 Tc\n0.426041 0.844788 0.891269 Tc\n0.155213 0.573959 0.608731 Tc\n0.573959 0.155212 0.108731 Tc\n0.844787 0.426041 0.391269 Tc\n0.842466 0.398950 0.575547 Tc\n0.601050 0.157534 0.924453 Tc\n0.985491 0.682688 0.521549 Tc\n0.157535 0.601050 0.424453 Tc\n0.303129 0.004093 0.148058 S\n0.503019 0.694974 0.991417 S\n0.305027 0.496982 0.508583 S\n0.639462 0.360538 0.250000 S\n0.004094 0.303129 0.648058 S\n0.360538 0.639462 0.750000 S\n0.254332 0.639179 0.177595 S\n0.360821 0.745668 0.322405 S\n0.745668 0.360821 0.822405 S\n0.639179 0.254332 0.677595 S\n0.923385 0.955951 0.054314 S\n0.044049 0.076615 0.445686 S\n0.076615 0.044049 0.945686 S\n0.955951 0.923385 0.554314 S\n0.645267 0.984722 0.188763 S\n0.015278 0.354734 0.311237 S\n0.354733 0.015278 0.811237 S\n0.984722 0.645267 0.688763 S\n0.833922 0.274884 0.050160 S\n0.725115 0.166077 0.449840 S\n0.166078 0.725116 0.949840 S\n0.274885 0.833923 0.550160 S\n0.496981 0.305027 0.008583 S\n0.694973 0.503018 0.491417 S\n0.696871 0.995907 0.851942 S\n0.995907 0.696871 0.351942 S\n",
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{
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"created_at": "2022-09-04T14:38:31.776245Z",
"updated_at": "2022-09-04T14:38:31.776272Z",
"structure_string": "Mg2 Cu2 F8\n1.0\n-4.919398 0.000294 -0.171770\n-0.000341 -5.550172 -0.000304\n2.623234 2.774115 5.100691\nMg Cu F\n2 2 8\ndirect\n0.751501 0.816420 0.500559 Mg\n0.251476 0.189046 0.500537 Mg\n0.001491 0.502810 0.000498 Cu\n0.501479 0.002820 0.000576 Cu\n0.594152 0.515394 0.768639 F\n0.965647 0.792423 0.290354 F\n0.408774 0.490115 0.232421 F\n0.465733 0.003002 0.290444 F\n0.037328 0.213061 0.710736 F\n0.094202 0.758219 0.768773 F\n0.537286 0.002508 0.710703 F\n0.908762 0.247423 0.232495 F\n",
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],
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{
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"created_at": "2022-09-04T14:37:10.010099Z",
"updated_at": "2022-09-04T14:37:10.010126Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.927633 -0.000000 0.000000\n-0.000000 5.927633 -0.000000\n-0.000000 0.000000 8.297680\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.228198 0.000000 Li\n0.000000 0.771802 0.500000 Li\n0.228198 0.000000 0.250000 Li\n0.771802 0.000000 0.750000 Li\n0.222748 0.500000 0.250000 Ti\n0.500000 0.222748 0.000000 Ti\n0.500000 0.777251 0.500000 Ti\n0.777251 0.500000 0.750000 Ti\n0.743732 0.743732 0.125000 Fe\n0.743732 0.256267 0.375000 Fe\n0.256267 0.743732 0.875000 Fe\n0.256267 0.256267 0.625000 Fe\n0.736604 0.987610 0.495050 O\n0.736604 0.012390 0.004950 O\n0.736510 0.487233 0.986254 O\n0.736510 0.512766 0.513746 O\n0.512766 0.736510 0.736254 O\n0.512766 0.263489 0.763745 O\n0.487233 0.736510 0.263746 O\n0.012390 0.736604 0.245050 O\n0.263489 0.512766 0.486254 O\n0.263489 0.487233 0.013746 O\n0.263395 0.987610 0.504950 O\n0.263395 0.012390 0.995050 O\n0.987610 0.263395 0.745050 O\n0.012390 0.263395 0.254950 O\n0.487233 0.263489 0.236254 O\n0.987610 0.736604 0.754950 O\n",
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],
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"density_atomic": 0.09603703309700973,
"volume": 291.55419630379885,
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"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
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{
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"created_at": "2022-09-04T14:38:47.158334Z",
"updated_at": "2022-09-04T14:38:47.158362Z",
"structure_string": "Fe1 Br2\n1.0\n3.461919 0.000000 0.649184\n0.000000 3.745115 0.000000\n0.447646 0.000000 7.025231\nFe Br\n1 2\ndirect\n0.466675 0.000000 0.133339 Fe\n0.093253 0.000000 -0.122878 Br\n-0.159927 0.000000 0.389539 Br\n",
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}
]
}