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{
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{
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{
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{
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"structure_string": "Sm6 Te3 O18\n1.0\n4.600457 -7.968226 -0.000000\n4.600457 7.968226 0.000000\n0.000000 0.000000 5.370858\nSm Te O\n6 3 18\ndirect\n0.391384 0.000000 0.000000 Sm\n0.728350 0.000000 0.500000 Sm\n0.000000 0.391384 0.000000 Sm\n0.271651 0.271651 0.500000 Sm\n0.000000 0.728350 0.500000 Sm\n0.608616 0.608616 0.000000 Sm\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.512934 Te\n0.666667 0.333333 0.487067 Te\n0.869231 0.805261 0.787198 O\n0.533181 0.767364 0.726921 O\n0.130770 0.936030 0.212803 O\n0.232637 0.765817 0.726921 O\n0.409388 0.544745 0.302880 O\n0.135358 0.590613 0.302880 O\n0.234183 0.466819 0.726921 O\n0.864642 0.455256 0.697121 O\n0.765817 0.232637 0.273079 O\n0.063971 0.194739 0.212803 O\n0.936030 0.130770 0.787198 O\n0.455256 0.864642 0.302880 O\n0.544745 0.409388 0.697121 O\n0.590613 0.135358 0.697121 O\n0.466819 0.234183 0.273079 O\n0.194739 0.063971 0.787198 O\n0.767364 0.533181 0.273079 O\n0.805261 0.869231 0.212803 O\n",
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{
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"structure_string": "Tb2 Ti2 Fe22 H1\n1.0\n4.692073 -0.000000 -0.000000\n-2.346036 5.929125 -0.007380\n-0.000000 -0.001591 11.856947\nTb Ti Fe H\n2 2 22 1\ndirect\n0.002868 0.005736 0.002763 Tb\n0.502652 0.005306 0.502779 Tb\n0.312908 0.625818 0.313914 Ti\n0.814405 0.628813 0.813427 Ti\n0.175925 0.351852 0.176155 Fe\n0.322756 0.645513 0.679275 Fe\n0.821079 0.642160 0.178888 Fe\n0.179874 0.359750 0.822079 Fe\n0.678230 0.356462 0.321717 Fe\n0.500236 0.501178 0.001180 Fe\n-0.000210 0.500763 0.501432 Fe\n0.000941 0.501178 0.001180 Fe\n0.500973 0.500763 0.501432 Fe\n0.252082 0.003789 0.749564 Fe\n0.751707 0.003789 0.749564 Fe\n0.676720 0.353441 0.676576 Fe\n0.250015 0.001423 0.251407 Fe\n0.116967 0.233934 0.616179 Fe\n0.614560 0.229121 0.115324 Fe\n0.387126 0.774254 0.886222 Fe\n0.885301 0.770603 0.386174 Fe\n0.610278 0.220557 0.888786 Fe\n0.108701 0.217404 0.391178 Fe\n0.890840 0.781683 0.608738 Fe\n0.389109 0.778219 0.110290 Fe\n0.751407 0.001423 0.251407 Fe\n0.502539 0.005078 0.002367 H\n",
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"structure_string": "Li3 Co8 O4 F12\n1.0\n5.665763 0.027331 1.847424\n2.611400 5.028142 1.847424\n0.005770 0.003524 10.319021\nLi Co O F\n3 8 4 12\ndirect\n0.994694 0.994694 0.001649 Li\n0.828396 0.828394 0.554734 Li\n0.181885 0.181884 0.448640 Li\n0.022564 0.466093 0.006191 Co\n0.466093 0.022564 0.006191 Co\n0.274934 0.739657 0.739935 Co\n0.256140 0.256139 0.728394 Co\n0.739658 0.274933 0.739935 Co\n0.275334 0.745873 0.241411 Co\n0.745873 0.275334 0.241411 Co\n0.731329 0.731328 0.266597 Co\n0.647393 0.647393 0.121326 O\n0.111539 0.111539 0.130118 O\n0.368604 0.368602 0.859908 O\n0.111941 0.111940 0.653206 O\n0.106667 0.640040 0.128433 F\n0.354256 0.889623 0.879457 F\n0.889624 0.354255 0.879457 F\n0.875235 0.875233 0.890109 F\n0.132103 0.631180 0.626790 F\n0.638663 0.638661 0.620577 F\n0.631181 0.132102 0.626790 F\n0.378564 0.378563 0.360422 F\n0.362951 0.869684 0.375459 F\n0.875985 0.875984 0.359222 F\n0.869685 0.362950 0.375459 F\n0.640040 0.106666 0.128433 F\n",
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{
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"created_at": "2022-09-04T14:37:34.971929Z",
"updated_at": "2022-09-04T14:37:34.971955Z",
"structure_string": "Na2 Mg5 P4 O16\n1.0\n5.188448 -0.000666 -0.004768\n-1.648044 7.780146 0.023832\n-0.054882 -2.939399 7.588866\nNa Mg P O\n2 5 4 16\ndirect\n0.437748 0.966139 0.703265 Na\n0.562253 0.033860 0.296735 Na\n0.092936 0.254796 0.781039 Mg\n0.637451 0.406710 0.672008 Mg\n0.907066 0.745203 0.218960 Mg\n0.000000 0.000000 0.000000 Mg\n0.362551 0.593289 0.327992 Mg\n0.381715 0.698028 0.969299 P\n0.618286 0.301972 0.030701 P\n0.868541 0.788508 0.570449 P\n0.131460 0.211492 0.429551 P\n0.264918 0.369845 0.376490 O\n0.115242 0.755197 0.469142 O\n0.657628 0.493757 0.176681 O\n0.757472 0.326328 0.866827 O\n0.342373 0.506243 0.823319 O\n0.242530 0.673672 0.133173 O\n0.740982 0.169637 0.087341 O\n0.317538 0.217458 0.969605 O\n0.069412 0.028555 0.266098 O\n0.930589 0.971445 0.733902 O\n0.682464 0.782542 0.030395 O\n0.884760 0.244802 0.530858 O\n0.327303 0.184324 0.562840 O\n0.259020 0.830362 0.912659 O\n0.672698 0.815675 0.437160 O\n0.735084 0.630155 0.623510 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.9639867802472772,
"density_atomic": 0.08804284755623412,
"volume": 306.6688635071094,
"volume_molar": 6.840011343514964,
"formula_full": "Na2 Mg5 P4 O16",
"formula_reduced": "Na2Mg5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy_above_hull": 2.0256352314814814,
"spacegroup": 2
},
{
"id": "jvasp-54839",
"created_at": "2022-09-04T14:37:44.741479Z",
"updated_at": "2022-09-04T14:37:44.741507Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Mn",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Mn-Nb",
"density": 3.5995437079415002,
"density_atomic": 0.044048019120945615,
"volume": 612.9674055458494,
"volume_molar": 13.67176295366337,
"formula_full": "K2 Mn1 Nb6 Cl18",
"formula_reduced": "K2Mn(NbCl3)6",
"formula_anonymous": "AB2C6D18",
"energy_above_hull": 1.7101630687547886,
"spacegroup": 148
}
]
}