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{
"id": "jvasp-33078",
"created_at": "2022-09-04T14:37:08.722453Z",
"updated_at": "2022-09-04T14:37:08.722473Z",
"structure_string": "Al6 Bi10 Br24\n1.0\n10.820129 0.111962 6.429685\n3.712224 10.164011 6.429685\n0.158338 0.111962 12.585347\nAl Bi Br\n6 10 24\ndirect\n0.769900 0.730100 0.250000 Al\n0.250000 0.769900 0.730100 Al\n0.230100 0.269900 0.750000 Al\n0.269900 0.750000 0.230100 Al\n0.730100 0.250000 0.769900 Al\n0.750000 0.230100 0.269900 Al\n0.250000 0.405321 0.094679 Bi\n0.094679 0.250000 0.405321 Bi\n0.405321 0.094679 0.250000 Bi\n0.750000 0.594678 0.905321 Bi\n0.327315 0.327314 0.327314 Bi\n0.594679 0.905321 0.750000 Bi\n0.827315 0.827314 0.827314 Bi\n0.672685 0.672685 0.672685 Bi\n0.172685 0.172685 0.172685 Bi\n0.905321 0.750000 0.594678 Bi\n0.309237 0.932317 0.039624 Br\n0.595648 0.771375 0.200561 Br\n0.799439 0.404352 0.228624 Br\n0.039625 0.309237 0.932318 Br\n0.690763 0.067682 0.960375 Br\n0.299439 0.728625 0.904352 Br\n0.190763 0.460375 0.567683 Br\n0.932318 0.039624 0.309237 Br\n0.904352 0.299439 0.728625 Br\n0.960375 0.690762 0.067682 Br\n0.728625 0.904352 0.299439 Br\n0.809237 0.539624 0.432317 Br\n0.567683 0.190762 0.460375 Br\n0.771375 0.200561 0.595648 Br\n0.700561 0.271375 0.095648 Br\n0.460375 0.567682 0.190762 Br\n0.539625 0.432317 0.809237 Br\n0.228625 0.799439 0.404352 Br\n0.432317 0.809237 0.539624 Br\n0.404352 0.228625 0.799439 Br\n0.067682 0.960375 0.690763 Br\n0.200561 0.595648 0.771375 Br\n0.095648 0.700561 0.271375 Br\n0.271375 0.095648 0.700561 Br\n",
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{
"id": "jvasp-50795",
"created_at": "2022-09-04T14:37:08.725051Z",
"updated_at": "2022-09-04T14:37:08.725073Z",
"structure_string": "Li6 Bi2 S6\n1.0\n6.956467 2.310562 2.513048\n1.765712 7.114308 2.513048\n1.765712 1.907964 7.299896\nLi Bi S\n6 2 6\ndirect\n0.083165 0.368659 0.686413 Li\n0.313587 0.916834 0.631342 Li\n0.368659 0.686412 0.083166 Li\n0.631340 0.313587 0.916836 Li\n0.686413 0.083165 0.368660 Li\n0.916834 0.631340 0.313588 Li\n0.169186 0.169186 0.169187 Bi\n0.830813 0.830813 0.830815 Bi\n0.047930 0.769025 0.420284 S\n0.230974 0.579716 0.952071 S\n0.420283 0.047929 0.769026 S\n0.579716 0.952070 0.230975 S\n0.769026 0.420283 0.047931 S\n0.952070 0.230974 0.579718 S\n",
"nsites": 14,
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],
"chemical_system": "Bi-Li-S",
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"volume": 285.2886962161367,
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"formula_full": "Li6 Bi2 S6",
"formula_reduced": "Li3BiS3",
"formula_anonymous": "AB3C3",
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"spacegroup": 148
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{
"id": "jvasp-8743",
"created_at": "2022-09-04T14:37:08.728450Z",
"updated_at": "2022-09-04T14:37:08.728460Z",
"structure_string": "Ti1 Al1 Fe2\n1.0\n3.563319 0.000000 2.057284\n1.187773 3.359529 2.057284\n-0.000000 -0.000000 4.114566\nTi Al Fe\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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},
{
"id": "jvasp-50893",
"created_at": "2022-09-04T14:37:08.730064Z",
"updated_at": "2022-09-04T14:37:08.730085Z",
"structure_string": "Na2 Lu2 O4\n1.0\n1.673846 -2.724358 3.197481\n-1.673846 2.724358 3.197481\n-4.219708 -2.592590 3.197481\nNa Lu O\n2 2 4\ndirect\n0.249999 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.526269 0.026269 0.947460 O\n0.223730 0.223730 0.552540 O\n0.776269 0.776269 0.447460 O\n0.973731 0.473730 0.052540 O\n",
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{
"id": "jvasp-48620",
"created_at": "2022-09-04T14:37:08.734549Z",
"updated_at": "2022-09-04T14:37:08.734568Z",
"structure_string": "V4 O4 F6\n1.0\n3.784901 0.000000 0.000000\n1.892450 4.772265 0.000000\n-0.000000 -0.000000 9.642303\nV O F\n4 4 6\ndirect\n0.152882 0.694236 0.056892 V\n0.152882 0.694236 0.443108 V\n0.847118 0.305763 0.943108 V\n0.847118 0.305763 0.556892 V\n0.329277 0.341446 0.545852 O\n0.329277 0.341446 0.954147 O\n0.670723 0.658553 0.045853 O\n0.670723 0.658553 0.454147 O\n0.043672 0.912655 0.882848 F\n0.043672 0.912655 0.617151 F\n0.216350 0.567298 0.250000 F\n0.783650 0.432701 0.750000 F\n0.956328 0.087344 0.117151 F\n0.956328 0.087344 0.382848 F\n",
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"created_at": "2022-09-04T14:37:08.764736Z",
"updated_at": "2022-09-04T14:37:08.764766Z",
"structure_string": "Pm1 Ge1 Pd2\n1.0\n4.128346 -0.000000 2.383502\n1.376115 3.892242 2.383502\n-0.000000 -0.000000 4.767003\nPm Ge Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500001 0.500000 0.499999 Ge\n0.250001 0.250000 0.249999 Pd\n0.750002 0.750000 0.749998 Pd\n",
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"spacegroup": 225
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{
"id": "jvasp-49831",
"created_at": "2022-09-04T14:37:08.773748Z",
"updated_at": "2022-09-04T14:37:08.773772Z",
"structure_string": "Ba2 Mg2 Ge2\n1.0\n4.669748 0.000000 -0.000000\n0.000000 4.669748 0.000000\n-0.000000 0.000000 7.883747\nBa Mg Ge\n2 2 2\ndirect\n0.000000 0.500000 0.340920 Ba\n0.500000 0.000000 0.659081 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.792742 Ge\n0.500000 0.000000 0.207259 Ge\n",
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"volume": 171.9172946313105,
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{
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"created_at": "2022-09-04T14:37:08.788906Z",
"updated_at": "2022-09-04T14:37:08.788927Z",
"structure_string": "Li4 Cu4 S4\n1.0\n3.971358 0.000000 0.000000\n0.000000 6.619019 0.000000\n0.000000 0.000000 7.788615\nLi Cu S\n4 4 4\ndirect\n0.000000 0.111726 0.076236 Li\n0.000000 0.888274 0.576236 Li\n0.500000 0.388230 0.899001 Li\n0.500000 0.611770 0.399002 Li\n0.000000 0.487258 0.204106 Cu\n0.000000 0.512742 0.704106 Cu\n0.500000 0.987308 0.271347 Cu\n0.500000 0.012692 0.771347 Cu\n0.000000 0.820845 0.273527 S\n0.000000 0.179155 0.773527 S\n0.500000 0.320826 0.201751 S\n0.500000 0.679174 0.701751 S\n",
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"density": 3.327057605076295,
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"volume": 204.73538191600753,
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"formula_full": "Li4 Cu4 S4",
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{
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"created_at": "2022-09-04T14:37:08.805873Z",
"updated_at": "2022-09-04T14:37:08.805893Z",
"structure_string": "Rb4 Ni2 As4\n1.0\n7.838432 -0.069905 0.000000\n-4.802603 6.195233 0.000000\n0.000000 -0.000000 5.943161\nRb Ni As\n4 2 4\ndirect\n0.791445 0.208556 0.250000 Rb\n0.208556 0.791444 0.750000 Rb\n0.404280 0.595720 0.250000 Rb\n0.595720 0.404280 0.750000 Rb\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.918115 0.721650 0.250000 As\n0.081885 0.278350 0.750000 As\n0.278351 0.081885 0.250000 As\n0.721650 0.918115 0.750000 As\n",
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"created_at": "2022-09-04T14:37:08.815615Z",
"updated_at": "2022-09-04T14:37:08.815636Z",
"structure_string": "Ti1 Nb1 S4\n1.0\n3.397699 0.000000 -0.000000\n-3.397699 5.898412 0.000066\n-1.698849 2.936079 5.846948\nTi Nb S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Nb\n0.672121 0.800932 0.742376 S\n0.338449 0.712785 0.251328 S\n0.661550 0.287214 0.748673 S\n0.327879 0.199067 0.257625 S\n",
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{
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"structure_string": "Ba2 B4 Se12\n1.0\n6.881898 0.020106 -0.000000\n-2.544468 6.394264 -0.000000\n0.000000 0.000000 10.297987\nBa B Se\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.613824 0.386176 0.000000 B\n0.386176 0.613824 0.000000 B\n0.886176 0.113825 0.500000 B\n0.113824 0.886175 0.500000 B\n0.600905 0.600905 0.859808 Se\n0.100905 0.100905 0.640193 Se\n0.107375 0.524109 0.904255 Se\n0.607375 0.024109 0.595746 Se\n0.475891 0.892625 0.095745 Se\n0.524109 0.107375 0.904255 Se\n0.975891 0.392625 0.404255 Se\n0.899095 0.899095 0.359807 Se\n0.399095 0.399095 0.140193 Se\n0.892625 0.475891 0.095745 Se\n0.024109 0.607375 0.595746 Se\n0.392625 0.975891 0.404255 Se\n",
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"structure_string": "Ba2 In1 Hg1\n1.0\n-13.934123 3.105310 -2.973771\n-10.251670 0.561617 0.953899\n-8.532443 5.424220 -2.024016\nBa In Hg\n2 1 1\ndirect\n0.750093 -0.000078 -0.000078 Ba\n0.249907 1.000077 1.000079 Ba\n0.000000 -0.000000 -0.000000 In\n0.500000 0.000000 0.000000 Hg\n",
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]
}