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{
"id": "jvasp-120746",
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.803175 -0.000000 0.000000\n0.000000 6.209487 0.000000\n-0.000000 -0.000000 9.384885\nLi Ni P O\n4 4 4 16\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.963892 0.250000 0.139784 Ni\n0.463892 0.750000 0.360216 Ni\n0.536109 0.250000 0.639783 Ni\n0.036109 0.750000 0.860216 Ni\n0.031904 0.250000 0.814946 P\n0.531904 0.750000 0.685053 P\n0.468097 0.250000 0.314947 P\n0.968097 0.750000 0.185053 P\n0.157761 0.049832 0.888953 O\n0.612350 0.750000 0.847193 O\n0.112350 0.250000 0.652806 O\n0.657762 0.950168 0.611046 O\n0.657762 0.549832 0.611046 O\n0.210568 0.750000 0.664905 O\n0.789433 0.250000 0.335094 O\n0.842240 0.549832 0.111046 O\n0.342239 0.450168 0.388954 O\n0.887651 0.750000 0.347193 O\n0.387651 0.250000 0.152807 O\n0.842240 0.950168 0.111046 O\n0.157761 0.450168 0.888953 O\n0.289432 0.750000 0.164905 O\n0.342239 0.049832 0.388954 O\n0.710569 0.250000 0.835094 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:51.146230Z",
"updated_at": "2022-09-04T14:36:51.146249Z",
"structure_string": "H10 C12 S2 N2 O2\n1.0\n5.118479 0.103579 -0.720583\n-0.891901 7.283854 -1.453439\n-0.194540 -0.062025 7.529260\nH C S N O\n10 12 2 2 2\ndirect\n0.936777 0.948707 0.859179 H\n0.936775 0.448706 0.359179 H\n0.177029 0.772462 0.338580 H\n0.177026 0.272463 0.838582 H\n0.848535 0.961455 0.159646 H\n0.848533 0.461456 0.659648 H\n0.677709 0.090460 0.707041 H\n0.677708 0.590459 0.207041 H\n0.144740 0.961990 0.699541 H\n0.144738 0.461990 0.199542 H\n0.761743 0.340521 0.076810 C\n0.761745 0.840522 0.576810 C\n0.995109 0.368303 0.235116 C\n0.995110 0.868303 0.735115 C\n0.426964 0.528468 0.954059 C\n0.426964 0.028468 0.454059 C\n0.212189 0.418839 0.843834 C\n0.120296 0.205379 0.281732 C\n0.212191 0.918838 0.343833 C\n0.036401 0.521069 0.747260 C\n0.036402 0.021069 0.247260 C\n0.120296 0.705379 0.781732 C\n0.420903 0.253970 0.431343 S\n0.420904 0.753970 0.931342 S\n0.630566 0.992752 0.585378 N\n0.630565 0.492752 0.085378 N\n0.703754 0.701894 0.450180 O\n0.703753 0.201894 0.950180 O\n",
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{
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"created_at": "2022-09-04T14:37:39.517917Z",
"updated_at": "2022-09-04T14:37:39.517945Z",
"structure_string": "Na4 Cl4 O12\n1.0\n6.541553 -0.000000 -0.000000\n-0.000000 6.541553 -0.000000\n-0.000000 0.000000 6.541553\nNa Cl O\n4 4 12\ndirect\n0.070415 0.070415 0.070415 Na\n0.929584 0.570415 0.429584 Na\n0.429584 0.929584 0.570415 Na\n0.570415 0.429584 0.929584 Na\n0.914078 0.085922 0.585921 Cl\n0.585921 0.914078 0.085922 Cl\n0.414078 0.414078 0.414078 Cl\n0.085922 0.585921 0.914078 Cl\n0.701021 0.093701 -0.000637 O\n0.201021 0.406299 0.000637 O\n0.406299 0.000637 0.201021 O\n0.093701 -0.000637 0.701021 O\n0.906299 0.499363 0.798979 O\n0.499363 0.798979 0.906299 O\n-0.000637 0.701021 0.093701 O\n0.798979 0.906299 0.499363 O\n0.500636 0.298979 0.593700 O\n0.000637 0.201021 0.406299 O\n0.298979 0.593700 0.500636 O\n0.593700 0.500636 0.298979 O\n",
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{
"id": "jvasp-100681",
"created_at": "2022-09-04T14:36:51.876997Z",
"updated_at": "2022-09-04T14:36:51.877018Z",
"structure_string": "Rb2 Sm1 Cu1 Cl6\n1.0\n6.359002 -0.000000 3.671372\n2.119667 5.995325 3.671372\n-0.000000 -0.000000 7.342743\nRb Sm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Cu\n0.742500 0.257499 0.257499 Cl\n0.257500 0.257499 0.742500 Cl\n0.257500 0.742500 0.742500 Cl\n0.257500 0.742500 0.257499 Cl\n0.742500 0.257499 0.742500 Cl\n0.742501 0.742500 0.257499 Cl\n",
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{
"id": "jvasp-44734",
"created_at": "2022-09-04T14:38:11.316284Z",
"updated_at": "2022-09-04T14:38:11.316310Z",
"structure_string": "Li6 Fe2 P4 O16\n1.0\n0.000000 4.700830 -0.000952\n5.892428 0.000000 0.000000\n0.000000 -0.061983 -10.106887\nLi Fe P O\n6 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.480599 0.750000 0.218180 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.519402 0.250000 0.781820 Li\n0.994043 0.250000 0.278977 Fe\n0.005958 0.750000 0.721023 Fe\n0.583443 0.750000 0.902385 P\n0.066272 0.250000 0.594642 P\n0.933728 0.750000 0.405358 P\n0.416558 0.250000 0.097615 P\n0.723071 0.955008 0.827351 O\n0.723071 0.544993 0.827351 O\n0.198650 0.462396 0.664720 O\n0.198650 0.037604 0.664720 O\n0.744224 0.250000 0.588793 O\n0.794413 0.750000 0.547239 O\n0.205588 0.250000 0.452761 O\n0.745053 0.250000 0.106345 O\n0.801351 0.962396 0.335280 O\n0.801351 0.537604 0.335280 O\n0.276930 0.455007 0.172649 O\n0.276930 0.044993 0.172649 O\n0.254948 0.750000 0.893655 O\n0.697860 0.750000 0.044438 O\n0.255776 0.750000 0.411207 O\n0.302141 0.250000 0.955562 O\n",
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{
"id": "jvasp-97334",
"created_at": "2022-09-04T14:36:08.316172Z",
"updated_at": "2022-09-04T14:36:08.316197Z",
"structure_string": "Nb4 Cu4 O12\n1.0\n6.448893 -0.034904 0.108638\n0.715881 6.409131 0.108638\n0.033517 0.029819 6.770567\nNb Cu O\n4 4 12\ndirect\n0.744779 0.744780 0.238096 Nb\n0.798882 0.201118 0.000000 Nb\n0.201117 0.798882 0.000000 Nb\n0.255221 0.255221 0.761904 Nb\n0.225702 0.225702 0.285036 Cu\n0.774298 0.774299 0.714965 Cu\n0.842656 0.157344 0.500000 Cu\n0.157343 0.842657 0.500000 Cu\n0.208558 0.531755 0.888058 O\n0.468245 0.791442 0.111943 O\n0.675154 0.675155 0.492413 O\n0.934228 0.263273 0.733613 O\n0.736727 0.065773 0.266387 O\n0.065772 0.736727 0.266387 O\n0.263273 0.934228 0.733613 O\n0.129092 0.129092 0.054258 O\n0.870908 0.870909 0.945743 O\n0.324846 0.324846 0.507587 O\n0.531755 0.208558 0.888058 O\n0.791442 0.468246 0.111943 O\n",
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{
"id": "jvasp-113109",
"created_at": "2022-09-04T14:38:42.256000Z",
"updated_at": "2022-09-04T14:38:42.256027Z",
"structure_string": "Co2 Ni4 P4 O16\n1.0\n4.707140 0.001890 0.004292\n-0.002263 5.846887 -0.114735\n-0.009208 -0.069963 10.173873\nCo Ni P O\n2 4 4 16\ndirect\n0.517275 0.238955 0.775738 Co\n0.017269 0.761041 0.724263 Co\n0.500504 0.501808 0.498769 Ni\n0.000477 0.498192 0.001233 Ni\n0.485602 0.755868 0.225732 Ni\n0.985598 0.244139 0.274268 Ni\n0.423493 0.248397 0.096217 P\n0.923517 0.751607 0.403780 P\n0.076032 0.253824 0.593500 P\n0.576005 0.746174 0.906498 P\n0.197614 0.055835 0.675594 O\n0.250977 0.732009 0.900276 O\n0.751006 0.267993 0.599725 O\n0.298805 0.048808 0.174100 O\n0.798826 0.951190 0.325896 O\n0.697595 0.944161 0.824404 O\n0.194726 0.252665 0.451361 O\n0.766178 0.533569 0.336835 O\n0.808581 0.747511 0.546903 O\n0.308554 0.252495 0.953095 O\n0.266160 0.466436 0.163166 O\n0.249109 0.735176 0.398403 O\n0.731140 0.529217 0.839156 O\n0.231167 0.470782 0.660841 O\n0.694702 0.747332 0.048636 O\n0.749086 0.264829 0.101597 O\n",
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{
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"structure_string": "Tm6 Ta2 O14\n1.0\n5.217870 3.623155 0.000000\n-5.217870 3.623155 0.000000\n0.000000 -0.000000 7.404981\nTm Ta O\n6 2 14\ndirect\n0.056983 0.516345 0.250000 Tm\n0.483653 0.943016 0.750000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.943016 0.483653 0.750000 Tm\n0.516345 0.056983 0.250000 Tm\n0.499999 0.499999 0.000000 Ta\n0.499999 0.499999 0.500000 Ta\n0.825966 0.564491 0.462063 O\n0.435508 0.174032 0.962063 O\n0.435508 0.174032 0.537937 O\n0.825966 0.564491 0.037937 O\n0.412091 0.412091 0.250000 O\n0.587907 0.587907 0.750000 O\n0.564491 0.825966 0.037937 O\n0.174032 0.435508 0.962063 O\n0.564491 0.825966 0.462063 O\n0.845531 0.111332 0.750000 O\n0.111332 0.845531 0.750000 O\n0.154467 0.888666 0.250000 O\n0.174032 0.435508 0.537937 O\n0.888666 0.154467 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.405465Z",
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{
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"created_at": "2022-09-04T14:35:44.405427Z",
"updated_at": "2022-09-04T14:35:44.405450Z",
"structure_string": "Ti10 Fe2 Sb4\n1.0\n4.828759 -0.000000 1.704592\n2.414379 7.394749 0.852296\n-0.047158 0.000000 7.825325\nTi Fe Sb\n10 2 4\ndirect\n0.568642 0.733859 0.128857 Ti\n0.431358 0.266141 0.871144 Ti\n0.250000 0.500000 0.500001 Ti\n0.750000 0.500000 0.500000 Ti\n0.697499 0.871143 0.733860 Ti\n0.302501 0.128857 0.266141 Ti\n0.931358 0.871143 0.266141 Ti\n0.197499 0.733859 0.871144 Ti\n0.068642 0.128857 0.733860 Ti\n0.802501 0.266141 0.128857 Ti\n0.250000 0.000000 -0.000000 Fe\n0.750000 0.000000 -0.000000 Fe\n0.335854 0.828292 0.500001 Sb\n0.164146 0.500000 0.171709 Sb\n0.664146 0.171709 0.500000 Sb\n0.835854 0.500000 0.828292 Sb\n",
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{
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"created_at": "2022-09-04T14:37:46.928479Z",
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"structure_string": "Yb4 Si4 Pt8\n1.0\n5.556336 -0.000000 0.000000\n-0.000000 6.909832 0.000000\n0.000000 0.000000 7.293989\nYb Si Pt\n4 4 8\ndirect\n0.869400 0.250000 0.480704 Yb\n0.630601 0.250000 0.980704 Yb\n0.369400 0.750000 0.019296 Yb\n0.130601 0.750000 0.519297 Yb\n0.871231 0.750000 0.876834 Si\n0.628770 0.750000 0.376834 Si\n0.371230 0.250000 0.623166 Si\n0.128770 0.250000 0.123166 Si\n0.898697 0.949305 0.175253 Pt\n0.898697 0.550694 0.175253 Pt\n0.601304 0.949305 0.675253 Pt\n0.601304 0.550694 0.675253 Pt\n0.398697 0.449305 0.324748 Pt\n0.398697 0.050694 0.324748 Pt\n0.101304 0.449305 0.824748 Pt\n0.101304 0.050694 0.824748 Pt\n",
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],
"chemical_system": "Pt-Si-Yb",
"density": 14.02461994029784,
"density_atomic": 0.05713456035972887,
"volume": 280.040660140925,
"volume_molar": 10.540276711824825,
"formula_full": "Yb4 Si4 Pt8",
"formula_reduced": "YbSiPt2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6272755250000002,
"spacegroup": 62
}
]
}