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{
"id": "jvasp-93956",
"created_at": "2022-09-04T14:36:20.892675Z",
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{
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{
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"structure_string": "B2 N2\n1.0\n1.255459 -2.174557 -0.000000\n1.255459 2.174557 0.000000\n0.000000 -0.000000 7.011574\nB N\n2 2\ndirect\n0.333299 0.666702 0.250000 B\n0.666702 0.333299 0.750000 B\n-0.000030 0.000030 0.250000 N\n0.000030 -0.000030 0.750000 N\n",
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{
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"updated_at": "2022-09-04T14:37:40.369881Z",
"structure_string": "Mg8 B16 C16\n1.0\n7.215864 0.001461 0.000000\n-1.028347 7.142212 -0.000000\n0.000000 -0.000000 7.428011\nMg B C\n8 16 16\ndirect\n0.152843 0.847156 0.000000 Mg\n0.847156 0.152843 0.000000 Mg\n0.652843 0.347156 0.500000 Mg\n0.279754 0.279754 0.989461 Mg\n0.220246 0.220246 0.489461 Mg\n0.779753 0.779754 0.510539 Mg\n0.720245 0.720245 0.010539 Mg\n0.347156 0.652843 0.500000 Mg\n0.411733 0.411733 0.724723 B\n0.088267 0.088267 0.224723 B\n0.911732 0.911733 0.775277 B\n0.588266 0.588266 0.275277 B\n0.531495 0.786827 0.755579 B\n0.655774 0.155774 0.750000 B\n0.155774 0.655774 0.750000 B\n0.344225 0.844225 0.250000 B\n0.213172 0.468504 0.244421 B\n0.286827 0.031496 0.744421 B\n0.968503 0.713172 0.255579 B\n0.468504 0.213173 0.244421 B\n0.786827 0.531496 0.755579 B\n0.713172 0.968504 0.255579 B\n0.031496 0.286827 0.744421 B\n0.844225 0.344225 0.250000 B\n0.079336 0.079336 0.768297 C\n0.420664 0.420664 0.268297 C\n0.579335 0.579336 0.731703 C\n0.920663 0.920664 0.231703 C\n0.823285 0.323285 0.750000 C\n0.323285 0.823285 0.750000 C\n0.176714 0.676715 0.250000 C\n0.449885 0.200926 0.724270 C\n0.799073 0.550115 0.275730 C\n0.700926 0.949885 0.775729 C\n0.050115 0.299073 0.224270 C\n0.550114 0.799073 0.275730 C\n0.200926 0.449885 0.724270 C\n0.299073 0.050115 0.224270 C\n0.676714 0.176715 0.250000 C\n0.949884 0.700926 0.775729 C\n",
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{
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"structure_string": "Sn2 H8 C4 F4\n1.0\n4.262258 -0.117672 0.404784\n1.931454 4.222130 0.203370\n0.010662 -0.082455 9.454008\nSn H C F\n2 8 4 4\ndirect\n0.799270 0.229715 0.889251 Sn\n0.065823 0.736088 0.385387 Sn\n0.538261 0.139624 0.143650 H\n0.326773 0.826204 0.130974 H\n0.056442 0.626331 0.113088 H\n0.808574 0.339514 0.161547 H\n0.163561 0.166667 0.641568 H\n0.701344 0.799236 0.633028 H\n0.142138 0.631177 0.659827 H\n0.722738 0.334688 0.614828 H\n0.922223 0.137717 0.662465 C\n0.794722 0.132669 0.115401 C\n0.070315 0.833161 0.159236 C\n0.942713 0.828150 0.612164 C\n0.254830 0.255832 0.382080 F\n0.264002 0.338152 0.887524 F\n0.610279 0.709958 0.892580 F\n0.601078 0.627613 0.387116 F\n",
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{
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"created_at": "2022-09-04T14:36:50.535815Z",
"updated_at": "2022-09-04T14:36:50.535838Z",
"structure_string": "Mg4 Si2 O8\n1.0\n4.974202 -0.000000 2.871856\n1.658068 4.689722 2.871856\n0.000000 -0.000000 5.743713\nMg Si O\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000001 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.875000 0.875000 0.875001 Si\n0.125000 0.125000 0.125000 Si\n0.755474 0.755474 0.755475 O\n0.244526 0.244526 0.766421 O\n0.244526 0.766421 0.244526 O\n0.766421 0.244526 0.244527 O\n0.755474 0.233579 0.755474 O\n0.233579 0.755474 0.755474 O\n0.244526 0.244526 0.244526 O\n0.755474 0.755474 0.233580 O\n",
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{
"id": "jvasp-44504",
"created_at": "2022-09-04T14:38:32.837989Z",
"updated_at": "2022-09-04T14:38:32.838006Z",
"structure_string": "Li2 Fe3 Cu1 O8\n1.0\n5.850943 0.121731 0.086077\n3.030894 5.006200 0.086077\n3.030894 1.749888 4.691198\nLi Fe Cu O\n2 3 1 8\ndirect\n0.124263 0.124263 0.124263 Li\n0.875735 0.875737 0.875739 Li\n-0.000001 0.500000 0.500001 Fe\n0.499999 -0.000000 0.500001 Fe\n0.499999 0.500000 0.000001 Fe\n0.499999 0.500000 0.500001 Cu\n0.263229 0.263230 0.263231 O\n0.252306 0.252307 0.712238 O\n0.252306 0.712238 0.252308 O\n0.712237 0.252306 0.252308 O\n0.287761 0.747693 0.747694 O\n0.747692 0.287762 0.747694 O\n0.747692 0.747693 0.287764 O\n0.736768 0.736770 0.736771 O\n",
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{
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"created_at": "2022-09-04T14:35:59.933448Z",
"updated_at": "2022-09-04T14:35:59.933467Z",
"structure_string": "Mn4 H24 O12 F12\n1.0\n8.358652 0.000000 -1.462411\n0.000000 9.347799 0.000000\n0.043594 0.000000 6.361139\nMn H O F\n4 24 12 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.328798 0.075917 0.544338 H\n0.171202 0.575917 0.455662 H\n0.828798 0.424083 0.544338 H\n0.262498 0.046063 0.296030 H\n0.237501 0.546063 0.703970 H\n0.737501 0.953938 0.703970 H\n0.762498 0.453937 0.296030 H\n0.015027 0.220205 0.759673 H\n0.484972 0.720205 0.240327 H\n0.984972 0.779795 0.240327 H\n0.515027 0.279795 0.759673 H\n0.671201 0.924083 0.455662 H\n0.368959 0.595831 0.124386 H\n0.038434 0.255549 0.242498 H\n0.461565 0.755549 0.757502 H\n0.538434 0.244451 0.242498 H\n0.214064 0.318181 0.240823 H\n0.961565 0.744451 0.757502 H\n0.785935 0.681819 0.759177 H\n0.714064 0.181819 0.240823 H\n0.631041 0.404169 0.875615 H\n0.868958 0.904169 0.124386 H\n0.285935 0.818181 0.759177 H\n0.131041 0.095831 0.875614 H\n0.467138 0.614565 0.230647 O\n0.231245 0.063100 0.436605 O\n0.268754 0.563100 0.563395 O\n0.768754 0.936900 0.563395 O\n0.731245 0.436900 0.436605 O\n0.032862 0.114565 0.769353 O\n0.967138 0.885435 0.230647 O\n0.603914 0.185354 0.161156 O\n0.896085 0.685354 0.838844 O\n0.396086 0.814646 0.838844 O\n0.103914 0.314646 0.161156 O\n0.532862 0.385435 0.769353 O\n0.091010 0.843001 0.650853 F\n0.408990 0.343001 0.349147 F\n0.520781 0.893835 0.257909 F\n0.979218 0.393835 0.742091 F\n0.479218 0.106165 0.742091 F\n0.295820 0.056459 0.037721 F\n0.204180 0.556459 0.962279 F\n0.704179 0.943541 0.962279 F\n0.795820 0.443541 0.037721 F\n0.591010 0.656999 0.650853 F\n0.020781 0.606165 0.257909 F\n0.908990 0.156999 0.349147 F\n",
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"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
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{
"id": "jvasp-98302",
"created_at": "2022-09-04T14:36:00.022458Z",
"updated_at": "2022-09-04T14:36:00.022483Z",
"structure_string": "H36 Br4 O16\n1.0\n6.529724 0.170658 -2.280859\n0.389294 11.303198 0.296321\n0.193202 0.184085 7.206064\nH Br O\n36 4 16\ndirect\n0.330629 0.168428 0.987829 H\n0.867441 0.745390 0.293512 H\n0.919043 0.654894 0.491188 H\n0.339308 0.435044 0.523588 H\n0.187823 0.320517 0.489179 H\n0.656906 0.874935 0.661102 H\n0.807703 0.836677 0.533961 H\n0.618904 0.518957 0.671053 H\n0.572492 0.147199 0.387661 H\n0.605435 0.993820 0.435437 H\n0.367370 0.060093 0.343553 H\n0.854647 0.505942 0.169695 H\n0.004095 0.509889 0.043268 H\n0.141558 0.439080 0.315084 H\n0.988985 0.029005 0.952019 H\n0.905918 0.001777 0.734927 H\n0.127928 0.231313 0.719905 H\n0.110011 0.145232 0.547525 H\n0.470587 0.518314 0.801536 H\n0.347349 0.758105 0.371624 H\n0.347144 0.309538 0.004525 H\n0.702391 0.848883 0.031761 H\n0.861030 0.751017 0.003279 H\n0.943499 0.177890 0.159767 H\n0.783534 0.258111 0.952337 H\n0.051308 0.257992 0.038141 H\n0.031039 0.667360 0.837052 H\n0.161854 0.753665 0.983699 H\n0.578837 0.169307 0.818224 H\n0.642857 0.263685 0.680384 H\n0.403346 0.862198 0.110713 H\n0.494090 0.730058 0.140562 H\n0.629039 0.331260 0.361172 H\n0.829081 0.251815 0.491598 H\n0.156785 0.742958 0.476534 H\n0.380840 0.658114 0.563243 H\n0.514510 0.486861 0.125614 Br\n0.459728 -0.004096 0.868478 Br\n0.063800 0.008221 0.308997 Br\n0.943871 0.490756 0.702976 Br\n-0.001991 0.519186 0.177199 O\n0.513609 0.066681 0.345679 O\n0.471752 0.530922 0.663454 O\n0.724262 0.902672 0.566971 O\n0.255370 0.383150 0.423123 O\n0.938013 0.735872 0.442440 O\n0.084805 0.228567 0.575253 O\n0.316919 0.739748 0.500054 O\n0.389536 0.782543 0.168296 O\n0.614332 0.253863 0.808135 O\n0.027646 0.746859 0.886290 O\n0.925696 0.257811 0.084510 O\n0.756718 0.765859 0.073419 O\n0.251772 0.245701 0.973871 O\n0.676358 0.259730 0.453346 O\n0.949370 0.066995 0.819315 O\n",
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{
"id": "jvasp-112146",
"created_at": "2022-09-04T14:38:45.547539Z",
"updated_at": "2022-09-04T14:38:45.547569Z",
"structure_string": "Zr1 H2 C3 O4\n1.0\n3.917128 -0.047756 0.377727\n1.479763 3.999320 0.277078\n-0.061872 0.066817 6.076751\nZr H C O\n1 2 3 4\ndirect\n0.163989 0.327613 0.506680 Zr\n0.201450 0.736458 0.948171 H\n0.509943 0.961301 0.944881 H\n0.629286 0.605135 0.694805 C\n0.488457 0.715431 0.930755 C\n0.657863 0.506434 0.128132 C\n0.333279 0.801092 0.555649 O\n0.660620 0.268244 0.663615 O\n0.558217 0.265121 0.210602 O\n0.892588 0.586780 0.222405 O\n",
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"volume_molar": 5.762345717333734,
"formula_full": "Zr1 H2 C3 O4",
"formula_reduced": "ZrH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 4.339081850000001,
"spacegroup": 1
},
{
"id": "jvasp-10355",
"created_at": "2022-09-04T14:37:07.138792Z",
"updated_at": "2022-09-04T14:37:07.138813Z",
"structure_string": "Cu3 Ni4 O12\n1.0\n5.827678 0.000008 -2.060521\n-2.913781 5.046946 -2.060370\n-0.000132 -0.000045 6.181186\nCu Ni O\n3 4 12\ndirect\n0.500000 0.500000 0.000001 Cu\n0.999999 0.499999 0.500002 Cu\n0.500000 0.000002 0.500002 Cu\n0.999999 -0.000001 0.500002 Ni\n-0.000000 0.500001 0.000003 Ni\n0.499999 0.500001 0.500002 Ni\n0.499999 -0.000001 0.000001 Ni\n0.682814 0.497834 0.815020 O\n0.184975 0.317162 0.502131 O\n0.497912 0.815056 0.682862 O\n0.682829 0.867799 0.184978 O\n0.132197 0.815004 0.317195 O\n0.815021 0.682835 0.497865 O\n0.317184 0.502163 0.184981 O\n0.867804 0.185003 0.682801 O\n0.184996 0.682821 0.867812 O\n0.815007 0.317177 0.132191 O\n0.502095 0.184948 0.317143 O\n0.317177 0.132199 0.815017 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O",
"density": 5.639332102599491,
"density_atomic": 0.10451110856896448,
"volume": 181.7988562188328,
"volume_molar": 5.762201590299013,
"formula_full": "Cu3 Ni4 O12",
"formula_reduced": "Cu3(NiO3)4",
"formula_anonymous": "A3B4C12",
"energy_above_hull": 2.075702260526316,
"spacegroup": 204
}
]
}