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{
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{
"id": "jvasp-32744",
"created_at": "2022-09-04T14:37:07.497955Z",
"updated_at": "2022-09-04T14:37:07.497983Z",
"structure_string": "Pd1 Se6 Br2\n1.0\n4.414857 0.105501 0.180360\n1.134563 6.890934 3.031716\n-0.168814 -0.043935 8.025487\nPd Se Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.070110 0.520565 0.763829 Se\n0.929891 0.479434 0.236172 Se\n0.154576 0.726009 0.289143 Se\n0.180543 0.207294 0.490055 Se\n0.819458 0.792705 0.509947 Se\n0.845426 0.273989 0.710858 Se\n0.402085 0.822273 0.872015 Br\n0.597916 0.177726 0.127986 Br\n",
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{
"id": "jvasp-10546",
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"structure_string": "K4 Sn2 Se6\n1.0\n6.826645 -0.038524 -0.048026\n2.870415 6.982811 0.066107\n2.176570 1.349310 8.291698\nK Sn Se\n4 2 6\ndirect\n0.383547 0.789988 0.898325 K\n0.616453 0.210012 0.101675 K\n0.133286 0.476068 0.686360 K\n0.866714 0.523932 0.313640 K\n0.843157 0.065291 0.690174 Sn\n0.156843 0.934709 0.309826 Sn\n0.643495 0.414560 0.710181 Se\n0.767433 0.946395 0.453726 Se\n0.858842 0.803134 0.934498 Se\n0.356504 0.585441 0.289819 Se\n0.141158 0.196867 0.065502 Se\n0.232567 0.053605 0.546274 Se\n",
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"formula_anonymous": "AB2C3",
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"spacegroup": 2
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{
"id": "jvasp-48157",
"created_at": "2022-09-04T14:37:07.801733Z",
"updated_at": "2022-09-04T14:37:07.801760Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n6.249300 -0.289034 -0.077616\n-2.448185 5.928068 -0.013612\n-1.916273 -1.864212 7.359370\nLi V P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.585665 0.308007 0.769024 V\n0.414337 0.691994 0.230976 V\n0.157638 0.430980 0.779461 P\n0.545522 0.771705 0.681828 P\n0.454480 0.228296 0.318172 P\n0.842363 0.569022 0.220539 P\n0.441367 0.006728 0.210370 O\n0.287296 0.312204 0.199216 O\n0.738665 0.435585 0.367010 O\n0.118075 0.646495 0.290342 O\n0.599682 0.794887 0.502557 O\n0.400320 0.205115 0.497443 O\n0.558633 -0.006728 0.789629 O\n0.261337 0.564416 0.632990 O\n0.712705 0.687797 0.800783 O\n0.790081 0.785174 0.237052 O\n0.209921 0.214827 0.762948 O\n0.292426 0.604762 0.967084 O\n0.881927 0.353506 0.709658 O\n0.707576 0.395239 0.032916 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.894104094724969,
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"formula_reduced": "LiVP2O7",
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},
{
"id": "jvasp-50665",
"created_at": "2022-09-04T14:37:08.311465Z",
"updated_at": "2022-09-04T14:37:08.311490Z",
"structure_string": "Li2 Ag2 F6\n1.0\n-5.189596 0.239752 1.443693\n2.260790 4.424429 -2.014585\n0.943657 -1.029188 -5.363853\nLi Ag F\n2 2 6\ndirect\n0.324325 0.608425 0.069892 Li\n0.675668 0.391580 0.930102 Li\n0.132099 0.829174 0.467308 Ag\n0.867896 0.170825 0.532689 Ag\n0.039757 0.300850 0.218411 F\n0.563449 0.065161 0.733945 F\n0.283845 0.401652 0.796038 F\n0.716145 0.598337 0.203963 F\n0.436552 -0.065159 0.266048 F\n0.960264 0.699152 0.781607 F\n",
"nsites": 10,
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"density_atomic": 0.0787499168703029,
"volume": 126.98426103064325,
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"formula_full": "Li2 Ag2 F6",
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},
{
"id": "jvasp-52311",
"created_at": "2022-09-04T14:37:08.026935Z",
"updated_at": "2022-09-04T14:37:08.026962Z",
"structure_string": "Li2 Cu2 B2 O6\n1.0\n5.227227 -0.026754 -0.040890\n-2.589220 4.543112 0.027811\n-2.359231 -1.388093 4.772776\nLi Cu B O\n2 2 2 6\ndirect\n0.469038 0.394955 0.708686 Li\n0.530964 0.605046 0.291315 Li\n0.153884 0.774754 0.742994 Cu\n0.846118 0.225247 0.257007 Cu\n0.826121 0.083845 0.749012 B\n0.173881 0.916156 0.250989 B\n0.047991 0.315840 0.679457 O\n0.642670 0.140546 0.841094 O\n0.764727 0.795410 0.709265 O\n0.235275 0.204591 0.290736 O\n0.357332 0.859455 0.158907 O\n0.952011 0.684162 0.320544 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.812474256745739,
"density_atomic": 0.1065426050847594,
"volume": 112.63099856112457,
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"formula_full": "Li2 Cu2 B2 O6",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-9502",
"created_at": "2022-09-04T14:37:08.175188Z",
"updated_at": "2022-09-04T14:37:08.175217Z",
"structure_string": "Zn2 Sn2 F8\n1.0\n-5.084812 -0.011071 -0.025164\n-0.023848 -5.490643 -0.010583\n2.315529 2.012220 5.927319\nZn Sn F\n2 2 8\ndirect\n0.251792 0.249129 0.502167 Zn\n0.751801 0.749132 0.502166 Zn\n0.006654 0.511388 0.037151 Sn\n0.496950 0.986797 0.967185 Sn\n0.436514 0.709249 0.187371 F\n0.067065 0.789012 0.816961 F\n0.618010 0.089290 0.629979 F\n0.493164 0.601837 0.632347 F\n0.885628 0.409005 0.374348 F\n0.010424 0.896451 0.371973 F\n0.270963 0.222633 0.193517 F\n0.232693 0.275620 0.810845 F\n",
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"density_atomic": 0.07270266204247375,
"volume": 165.0558543920917,
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"formula_full": "Zn2 Sn2 F8",
"formula_reduced": "ZnSnF4",
"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "jvasp-34183",
"created_at": "2022-09-04T14:37:08.433055Z",
"updated_at": "2022-09-04T14:37:08.433086Z",
"structure_string": "Ni5 P4 O16\n1.0\n5.002187 0.019938 -0.026811\n-1.439355 7.642215 0.023415\n-0.112190 -3.063225 7.438276\nNi P O\n5 4 16\ndirect\n0.894638 0.761935 0.234259 Ni\n0.347285 0.595200 0.322198 Ni\n0.652717 0.404799 0.677802 Ni\n0.000000 0.000000 -0.000000 Ni\n0.105364 0.238064 0.765741 Ni\n0.152544 0.209588 0.427156 P\n0.619931 0.297402 0.030959 P\n0.380070 0.702597 0.969041 P\n0.847457 0.790412 0.572844 P\n0.740901 0.624256 0.622565 O\n0.917557 0.974857 0.742047 O\n0.348074 0.501923 0.816903 O\n0.747472 0.169082 0.097671 O\n0.252529 0.830918 0.902329 O\n0.358733 0.179344 0.561802 O\n0.773051 0.327132 0.872923 O\n0.087851 0.758896 0.449593 O\n0.307002 0.220756 0.971042 O\n0.692999 0.779244 0.028958 O\n0.651928 0.498077 0.183097 O\n0.641268 0.820655 0.438198 O\n0.226950 0.672868 0.127077 O\n0.259101 0.375743 0.377435 O\n0.082445 0.025142 0.257953 O\n0.912150 0.241103 0.550407 O\n",
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},
{
"id": "jvasp-32959",
"created_at": "2022-09-04T14:37:08.412345Z",
"updated_at": "2022-09-04T14:37:08.412369Z",
"structure_string": "S4 I8 N8\n1.0\n6.503482 -0.109371 0.051249\n2.963780 7.004213 2.135767\n-0.034549 0.149501 11.533528\nS I N\n4 8 8\ndirect\n0.759127 0.487393 0.375903 S\n0.240873 0.512606 0.624098 S\n0.756275 0.246232 0.115235 S\n0.243725 0.753767 0.884766 S\n0.724053 0.698595 0.688220 I\n0.275947 0.301405 0.311780 I\n0.633366 0.177141 0.794166 I\n0.149657 0.070633 0.620754 I\n0.876947 0.730926 0.054047 I\n0.366633 0.822859 0.205834 I\n0.123053 0.269074 0.945953 I\n0.850342 0.929366 0.379246 I\n0.006224 0.136814 0.106927 N\n-0.006224 0.863186 0.893074 N\n0.306312 0.388618 0.760320 N\n0.693687 0.611382 0.239680 N\n0.335430 0.834260 0.766431 N\n0.003201 0.350180 0.413378 N\n-0.003200 0.649819 0.586623 N\n0.664570 0.165740 0.233570 N\n",
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:37:08.575838Z",
"updated_at": "2022-09-04T14:37:08.575864Z",
"structure_string": "I2 Cl6\n1.0\n5.422061 0.234330 0.301442\n0.667147 5.687186 -0.026921\n1.275125 2.489880 7.868380\nI Cl\n2 6\ndirect\n0.817802 -0.000632 0.812405 I\n0.182199 0.000632 0.187595 I\n0.460649 0.276972 0.206171 Cl\n0.539352 0.723028 0.793829 Cl\n0.870349 0.706311 0.139080 Cl\n0.129652 0.293690 0.860920 Cl\n0.216449 0.721984 0.465029 Cl\n0.783552 0.278016 0.534971 Cl\n",
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},
{
"id": "jvasp-52129",
"created_at": "2022-09-04T14:37:08.673272Z",
"updated_at": "2022-09-04T14:37:08.673303Z",
"structure_string": "Ti9 O10\n1.0\n4.440107 -0.028589 -0.001970\n-2.045836 5.119285 0.013460\n-0.080730 -1.533027 8.849803\nTi O\n9 10\ndirect\n0.292913 0.964909 0.398012 Ti\n0.864453 0.289590 0.228941 Ti\n0.135547 0.710410 0.771058 Ti\n0.707087 0.035091 0.601988 Ti\n0.500000 0.500000 0.500000 Ti\n0.771595 0.016303 0.911270 Ti\n0.432215 0.344870 0.839062 Ti\n0.567785 0.655130 0.160938 Ti\n0.228405 0.983697 0.088730 Ti\n0.383467 0.703161 0.958315 O\n0.713290 0.724548 0.715740 O\n0.242206 0.723029 0.558376 O\n0.901173 0.321930 0.792122 O\n0.286710 0.275452 0.284260 O\n0.757794 0.276972 0.441624 O\n0.714145 0.811535 0.391128 O\n0.616533 0.296839 0.041684 O\n0.285855 0.188465 0.608872 O\n0.098827 0.678070 0.207877 O\n",
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{
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"created_at": "2022-09-04T14:37:08.872477Z",
"updated_at": "2022-09-04T14:37:08.872496Z",
"structure_string": "V2 Te2 O7 F2\n1.0\n4.836173 -0.062334 -0.173749\n-0.197752 4.700901 -1.690451\n-0.015259 0.031607 7.274469\nV Te O F\n2 2 7 2\ndirect\n0.782397 0.377938 0.379860 V\n0.217603 0.622063 0.620141 V\n0.705433 0.271525 0.838505 Te\n0.294567 0.728477 0.161495 Te\n0.126143 0.930364 0.767944 O\n0.084501 0.635619 0.372857 O\n0.873857 0.069637 0.232057 O\n0.472615 0.581649 0.846959 O\n0.527385 0.418352 0.153041 O\n0.915499 0.364382 0.627143 O\n0.000000 0.500000 0.000000 O\n0.423265 0.246148 0.464902 F\n0.576735 0.753853 0.535098 F\n",
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"formula_full": "V2 Te2 O7 F2",
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},
{
"id": "jvasp-9507",
"created_at": "2022-09-04T14:37:09.201854Z",
"updated_at": "2022-09-04T14:37:09.201875Z",
"structure_string": "Mg2 Cr2 Si2 O10\n1.0\n5.079025 -0.263574 0.108584\n-1.522002 5.188497 -0.050330\n-1.461460 -2.239676 6.222057\nMg Cr Si O\n2 2 2 10\ndirect\n0.361443 0.214949 0.786301 Mg\n0.647027 0.774962 0.242985 Mg\n0.004292 0.494912 0.514526 Cr\n0.004237 0.494900 0.014552 Cr\n0.698160 0.818961 0.756996 Si\n0.310371 0.170855 0.272098 Si\n0.697178 0.631888 0.917544 O\n-0.009585 0.854613 0.674254 O\n0.311272 0.357901 0.111530 O\n0.018126 0.135274 0.354844 O\n0.595615 0.290922 0.484534 O\n0.308079 0.868117 0.135190 O\n0.412957 0.698867 0.544501 O\n0.700391 0.121680 0.893904 O\n0.903966 0.554641 0.266705 O\n0.104455 0.435307 0.762407 O\n",
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"formula_full": "Mg2 Cr2 Si2 O10",
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}
]
}