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{
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{
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"structure_string": "H24 Au2 C8 N2\n1.0\n7.591195 0.000000 0.000000\n0.000000 7.591195 0.000000\n0.000000 -0.000000 5.438455\nH Au C N\n24 2 8 2\ndirect\n0.842467 0.119124 0.724672 H\n0.000000 0.278043 0.040889 H\n0.000000 0.721956 0.040889 H\n0.778043 0.500000 0.040889 H\n0.221956 0.500000 0.040889 H\n0.500000 0.221956 0.959112 H\n0.500000 0.778043 0.959112 H\n0.721956 0.000000 0.959112 H\n0.619124 0.342467 0.724672 H\n0.380875 0.657532 0.724672 H\n0.842467 0.880875 0.724672 H\n0.157532 0.119124 0.724672 H\n0.278043 0.000000 0.959112 H\n0.880875 0.842467 0.275329 H\n0.342467 0.619124 0.275329 H\n0.657532 0.380875 0.275329 H\n0.880875 0.157532 0.275329 H\n0.119124 0.842467 0.275329 H\n0.657532 0.619124 0.275329 H\n0.342467 0.380875 0.275329 H\n0.380875 0.342467 0.724672 H\n0.619124 0.657532 0.724672 H\n0.157532 0.880875 0.724672 H\n0.119124 0.157532 0.275329 H\n0.000000 0.500000 0.643794 Au\n0.500000 0.000000 0.356207 Au\n0.839023 0.000000 0.839278 C\n0.160976 0.000000 0.839278 C\n0.500000 0.660976 0.839278 C\n0.500000 0.339024 0.839278 C\n0.339024 0.500000 0.160723 C\n0.660976 0.500000 0.160723 C\n0.000000 0.839023 0.160723 C\n0.000000 0.160976 0.160723 C\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
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{
"id": "jvasp-113227",
"created_at": "2022-09-04T14:38:45.586242Z",
"updated_at": "2022-09-04T14:38:45.586267Z",
"structure_string": "Ti1 V4 Fe1 O12\n1.0\n6.516515 0.030538 1.737328\n0.247126 6.511899 1.737328\n0.003991 0.003860 5.708621\nTi V Fe O\n1 4 1 12\ndirect\n0.088926 0.911074 0.500000 Ti\n0.799851 0.610740 0.005279 V\n0.610620 0.796546 0.510957 V\n0.389260 0.200149 -0.005278 V\n0.203455 0.389380 0.489043 V\n0.909971 0.090028 0.000000 Fe\n0.183974 0.030564 0.124862 O\n0.375282 0.335536 0.687255 O\n0.364135 0.911921 0.517800 O\n0.346146 0.380823 0.185908 O\n0.664464 0.624718 0.312746 O\n0.811868 0.966357 0.395669 O\n0.619177 0.653854 0.814092 O\n0.088079 0.635866 0.482201 O\n0.915340 0.373628 0.015513 O\n0.969435 0.816026 0.875139 O\n0.626372 0.084659 0.984488 O\n0.033644 0.188132 0.604331 O\n",
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{
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"created_at": "2022-09-04T14:38:42.474001Z",
"updated_at": "2022-09-04T14:38:42.474032Z",
"structure_string": "Rb4 Tl1 Sb1 Cl12\n1.0\n7.207016 -0.000000 0.000000\n0.000000 7.207016 0.000000\n-0.000000 -0.000000 10.003746\nRb Tl Sb Cl\n4 1 1 12\ndirect\n0.500000 0.000000 0.773685 Rb\n-0.000000 0.500000 0.226315 Rb\n0.500000 0.000000 0.226315 Rb\n-0.000000 0.500000 0.773685 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.743846 0.743846 -0.000000 Cl\n0.261637 0.261637 0.500000 Cl\n0.500000 0.500000 0.742019 Cl\n0.000000 0.000000 0.264869 Cl\n0.256155 0.743846 -0.000000 Cl\n0.738363 0.738363 0.500000 Cl\n0.256155 0.256155 -0.000000 Cl\n0.261637 0.738363 0.500000 Cl\n0.500000 0.500000 0.257981 Cl\n0.000000 0.000000 0.735131 Cl\n0.738363 0.261637 0.500000 Cl\n0.743846 0.256155 -0.000000 Cl\n",
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{
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"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.706343 -0.028169 -0.047890\n-0.742167 6.665209 0.047890\n-1.443402 1.297068 5.266675\nTi Mn V O\n1 1 4 12\ndirect\n0.913830 0.913831 0.250000 Ti\n0.084817 0.084817 0.750001 Mn\n0.197511 0.604811 0.762741 V\n0.389040 0.801124 0.261216 V\n0.604811 0.197510 0.737260 V\n0.801123 0.389041 0.238785 V\n0.817173 0.027701 0.859604 O\n0.616018 0.331365 0.421947 O\n0.634168 0.920402 0.248037 O\n0.668861 0.386302 0.925137 O\n0.331365 0.616018 0.078054 O\n0.182037 0.969899 0.122821 O\n0.386302 0.668861 0.574864 O\n0.920402 0.634168 0.251964 O\n0.097485 0.357455 0.774121 O\n0.027702 0.817173 0.640397 O\n0.357455 0.097485 0.725880 O\n0.969899 0.182037 0.377180 O\n",
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{
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"structure_string": "Cr4 Ag1 Bi1 O14\n1.0\n6.941190 -0.076288 -2.264289\n-3.675272 5.888829 -2.264290\n0.042864 0.076289 7.301047\nCr Ag Bi O\n4 1 1 14\ndirect\n0.828543 0.368869 0.783179 Cr\n0.045365 0.828544 0.459674 Cr\n0.368869 0.585690 0.540326 Cr\n0.585690 0.045364 0.216821 Cr\n0.432388 0.432387 -0.000000 Ag\n0.008626 0.008626 -0.000000 Bi\n0.299386 0.393835 0.298827 O\n0.393835 0.095009 0.094449 O\n0.616418 0.296910 0.831708 O\n0.784711 0.616418 0.319508 O\n0.296910 0.465202 0.680492 O\n0.465202 0.784712 0.168292 O\n0.098484 0.969903 0.325553 O\n0.644349 0.772931 0.674447 O\n0.095009 0.000560 0.701174 O\n0.969902 0.644349 0.871417 O\n0.727759 0.227759 0.500000 O\n0.227759 0.727759 0.500000 O\n0.772931 0.098484 0.128583 O\n0.000559 0.299386 0.905552 O\n",
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"created_at": "2022-09-04T14:37:27.659479Z",
"updated_at": "2022-09-04T14:37:27.659507Z",
"structure_string": "Mn1 V1 P4 O14\n1.0\n4.771220 -0.076638 -0.080423\n2.070830 6.589824 -0.137638\n0.035519 0.182731 7.838893\nMn V P O\n1 1 4 14\ndirect\n0.783557 0.728010 0.006045 Mn\n0.217966 0.271782 0.505749 V\n0.398058 0.494234 0.183704 P\n0.217746 0.896663 0.777387 P\n0.766517 0.098841 0.267576 P\n0.613837 0.509468 0.690217 P\n0.854728 0.469054 0.559113 O\n0.725736 0.516174 0.873184 O\n0.607267 0.626744 0.188310 O\n0.410221 0.899498 0.935768 O\n0.402186 0.729565 0.647042 O\n0.579639 0.266478 0.135787 O\n0.283285 0.482671 0.363285 O\n0.432235 0.359167 0.681912 O\n0.873778 0.907961 0.164048 O\n0.160997 0.549394 0.046146 O\n0.140522 0.090677 0.673104 O\n0.026933 0.170966 0.326023 O\n0.574047 0.084410 0.419550 O\n0.936055 0.843628 0.819608 O\n",
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{
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"structure_string": "Ag1 B1 C4 N4\n1.0\n5.726406 -0.000000 -0.000000\n-0.000000 5.726406 0.000000\n0.000000 0.000000 5.726406\nAg B C N\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 B\n0.840265 0.840265 0.840265 C\n0.159736 0.840265 0.159736 C\n0.159736 0.159736 0.840265 C\n0.840265 0.159736 0.159736 C\n0.723426 0.723426 0.723426 N\n0.276574 0.723426 0.276574 N\n0.276574 0.276574 0.723426 N\n0.723426 0.276574 0.276574 N\n",
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"structure_string": "Tl2 H8 N2 Cl8\n1.0\n6.462371 0.000000 -2.637082\n-1.076106 6.372145 -2.637081\n0.013103 0.015501 9.268920\nTl H N Cl\n2 8 2 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.249999 0.749999 0.500000 Tl\n0.698988 0.371813 0.575328 H\n0.453515 0.448989 0.075328 H\n0.621813 0.626339 0.075328 H\n0.373660 0.546484 0.924672 H\n0.551010 0.378186 0.924672 H\n0.796484 0.301011 0.424672 H\n0.628186 0.123661 0.424672 H\n0.876339 0.203515 0.575328 H\n0.500000 0.500000 -0.000000 N\n0.749999 0.250000 0.500000 N\n0.501407 0.596866 0.681610 Cl\n0.748592 0.153133 0.818389 Cl\n0.069796 0.665256 0.818389 Cl\n0.915256 0.498592 0.318389 Cl\n0.846866 0.930202 0.181610 Cl\n0.334743 0.251407 0.181611 Cl\n0.180203 0.084743 0.681611 Cl\n0.403133 0.819796 0.318389 Cl\n",
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"updated_at": "2022-09-04T14:38:17.767016Z",
"structure_string": "Nd1 Sm1 Mn4 Ge4\n1.0\n3.985557 -0.000000 0.000000\n0.000000 3.985557 0.000000\n-0.000000 -0.000000 10.912024\nNd Sm Mn Ge\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.251800 Mn\n0.500000 0.000000 0.748200 Mn\n0.500000 0.000000 0.251800 Mn\n-0.000000 0.500000 0.748200 Mn\n0.500000 0.500000 0.125101 Ge\n0.000000 0.000000 0.621880 Ge\n0.000000 0.000000 0.378120 Ge\n0.500000 0.500000 0.874899 Ge\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Nd",
"Sm",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Nd-Sm",
"density": 7.711081868037803,
"density_atomic": 0.05769213860445979,
"volume": 173.3338413498675,
"volume_molar": 10.438407910804106,
"formula_full": "Nd1 Sm1 Mn4 Ge4",
"formula_reduced": "NdSm(MnGe)4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 2.748125314051724,
"spacegroup": 123
}
]
}