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{
"id": "jvasp-100125",
"created_at": "2022-09-04T14:36:21.876006Z",
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"structure_string": "K2 Rb1 Nd1 Cl6\n1.0\n7.042698 -0.000000 4.066104\n2.347566 6.639919 4.066104\n-0.000000 -0.000000 8.132207\nK Rb Nd Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 Nd\n0.764058 0.235942 0.235942 Cl\n0.235943 0.235942 0.764058 Cl\n0.235943 0.764058 0.764057 Cl\n0.235943 0.764058 0.235942 Cl\n0.764058 0.235942 0.764057 Cl\n0.764058 0.764058 0.235941 Cl\n",
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{
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"formula_full": "Li4 Nb2 Co6 O16",
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{
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"updated_at": "2022-09-04T14:36:13.546335Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n4.880878 0.000000 0.000000\n0.000000 5.159528 0.000000\n0.000000 0.000000 8.424193\nLi Mn O F\n4 4 4 8\ndirect\n0.000000 0.000000 0.786097 Li\n0.000000 0.500000 0.180150 Li\n0.500000 0.500000 0.286097 Li\n0.500000 0.000000 0.680150 Li\n0.000000 0.000000 0.428501 Mn\n0.000000 0.500000 0.593942 Mn\n0.500000 0.500000 0.928501 Mn\n0.500000 0.000000 0.093942 Mn\n0.183021 0.817149 0.586129 O\n0.316979 0.317148 0.086129 O\n0.683021 0.682852 0.086129 O\n0.816979 0.182852 0.586129 O\n0.764294 0.650278 0.413913 F\n0.772727 0.167806 0.255612 F\n0.727273 0.667806 0.755612 F\n0.735707 0.150278 0.913912 F\n0.264294 0.849723 0.913912 F\n0.272727 0.332194 0.755612 F\n0.227273 0.832194 0.255612 F\n0.235707 0.349723 0.413913 F\n",
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"formula_full": "Li4 Mn4 O4 F8",
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{
"id": "jvasp-50610",
"created_at": "2022-09-04T14:36:36.111893Z",
"updated_at": "2022-09-04T14:36:36.111924Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.178085 0.000000 0.000000\n0.000000 7.930359 0.000000\n0.000000 0.000000 8.400228\nLi Si Bi O\n4 4 4 16\ndirect\n0.969225 0.798870 0.084836 Li\n0.969225 0.298870 0.415164 Li\n0.469226 0.701131 0.584836 Li\n0.469226 0.201131 0.915164 Li\n0.987527 0.241940 0.068972 Si\n0.987527 0.741940 0.431028 Si\n0.487527 0.258060 0.568972 Si\n0.487527 0.758060 0.931028 Si\n0.958658 0.510511 0.747763 Bi\n0.958658 0.010511 0.752237 Bi\n0.458659 0.989490 0.247763 Bi\n0.458659 0.489489 0.252237 Bi\n0.597923 0.953457 0.920829 O\n0.292680 0.716472 0.784080 O\n0.292680 0.216472 0.715920 O\n0.597923 0.453457 0.579172 O\n0.746754 0.135212 0.555781 O\n0.830567 0.759081 0.603658 O\n0.330568 0.240919 0.396342 O\n0.246754 0.364788 0.055780 O\n0.097923 0.546543 0.420829 O\n0.792680 0.783528 0.284080 O\n0.792680 0.283528 0.215920 O\n0.097923 0.046543 0.079171 O\n0.746754 0.635212 0.944220 O\n0.330568 0.740919 0.103658 O\n0.246754 0.864789 0.444220 O\n0.830567 0.259081 0.896342 O\n",
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{
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"created_at": "2022-09-04T14:36:10.233213Z",
"updated_at": "2022-09-04T14:36:10.233249Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 5.262601 0.187635\n5.955804 0.000000 0.000000\n0.000000 -5.010359 -9.465336\nLi Mn P O\n2 4 4 16\ndirect\n0.069119 0.370417 0.445374 Li\n0.069119 0.629583 0.945375 Li\n0.440238 0.879751 0.667230 Mn\n0.532443 0.356896 0.856060 Mn\n0.440237 0.120249 0.167230 Mn\n0.532443 0.643104 0.356060 Mn\n0.899510 0.603699 0.632283 P\n0.100015 0.110553 0.863550 P\n0.100014 0.889446 0.363550 P\n0.899510 0.396301 0.132283 P\n0.764189 0.879518 0.268825 O\n0.798144 0.818031 0.535664 O\n0.772782 0.420415 0.510230 O\n0.213554 0.919801 0.974391 O\n0.223539 0.331815 0.951148 O\n0.774614 0.388326 0.234818 O\n0.242393 0.589838 0.720011 O\n0.223539 0.668185 0.451148 O\n0.798144 0.181968 0.035664 O\n0.772782 0.579585 0.010230 O\n0.213554 0.080198 0.474391 O\n0.764189 0.120482 0.768825 O\n0.242393 0.410161 0.220010 O\n0.253023 0.894887 0.267794 O\n0.253024 0.105112 0.767794 O\n0.774614 0.611674 0.734818 O\n",
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"formula_full": "Li2 Mn4 P4 O16",
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{
"id": "jvasp-91456",
"created_at": "2022-09-04T14:36:21.864510Z",
"updated_at": "2022-09-04T14:36:21.864536Z",
"structure_string": "Na8 In4 Ni4 F28\n1.0\n7.352835 0.000000 0.000000\n0.000000 7.516630 0.000000\n0.000000 0.000000 10.327500\nNa In Ni F\n8 4 4 28\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.249870 0.771154 Na\n0.250000 0.250130 0.271154 Na\n0.750000 0.749870 0.728846 Na\n0.750000 0.750130 0.228846 Na\n0.250000 0.777085 0.767992 In\n0.750000 0.222915 0.232008 In\n0.750000 0.277085 0.732008 In\n0.250000 0.722915 0.267992 In\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.449646 0.802393 0.125926 F\n0.750000 0.472935 0.140166 F\n0.250000 0.527065 0.859834 F\n0.250000 0.497631 0.150801 F\n0.750000 0.502369 0.849199 F\n0.750000 -0.002369 0.349199 F\n0.250000 0.002369 0.650801 F\n0.250000 0.487178 0.425898 F\n0.750000 0.512822 0.574101 F\n0.750000 0.987178 0.074101 F\n0.250000 0.012822 0.925898 F\n0.949647 0.197607 0.874074 F\n0.050354 0.697607 0.625926 F\n0.010737 0.305445 0.632963 F\n0.050354 0.802393 0.125926 F\n0.550354 0.197607 0.874074 F\n0.949647 0.302393 0.374074 F\n0.449646 0.697607 0.625926 F\n0.989264 0.805445 0.867037 F\n0.489263 0.194555 0.132963 F\n0.750000 0.027065 0.640166 F\n0.510737 0.694555 0.367037 F\n0.010737 0.194555 0.132963 F\n0.510737 0.805445 0.867037 F\n0.989264 0.694555 0.367037 F\n0.489263 0.305445 0.632963 F\n0.550354 0.302393 0.374074 F\n0.250000 0.972935 0.359834 F\n",
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{
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"created_at": "2022-09-04T14:36:10.215652Z",
"updated_at": "2022-09-04T14:36:10.215678Z",
"structure_string": "Sr2 Ni1 Te1 O6\n1.0\n4.958338 -0.031472 2.341052\n1.152916 4.764488 3.786085\n-0.014354 -0.027657 6.193733\nSr Ni Te O\n2 1 1 6\ndirect\n0.182410 0.304328 0.304330 Sr\n0.817592 0.695667 0.695675 Sr\n0.499999 0.000006 -0.000008 Ni\n-0.000002 -0.000002 0.000002 Te\n0.267457 0.746642 0.232685 O\n0.732550 0.253358 0.767311 O\n0.166857 0.799101 0.799103 O\n0.732549 0.767316 0.253356 O\n0.267452 0.232690 0.746641 O\n0.833145 0.200895 0.200901 O\n",
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{
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"created_at": "2022-09-04T14:36:09.403522Z",
"updated_at": "2022-09-04T14:36:09.403541Z",
"structure_string": "Tm1 Al3 B4 O12\n1.0\n5.714924 -0.008884 -1.469422\n-1.892944 5.392328 -1.469422\n-0.006307 -0.008884 5.900807\nTm Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.444721 0.555280 0.000000 Al\n0.000000 0.444721 0.555280 Al\n0.555279 0.000001 0.444721 Al\n0.055908 0.944093 0.500001 B\n0.500000 0.500001 0.500001 B\n0.500000 0.055909 0.944093 B\n0.944092 0.500001 0.055908 B\n0.091997 0.500001 0.908004 O\n0.908002 0.091998 0.500001 O\n0.500000 0.648543 0.351459 O\n0.351458 0.500001 0.648543 O\n0.631179 0.029202 0.781893 O\n0.781892 0.631181 0.029201 O\n0.029201 0.781893 0.631181 O\n0.970799 0.368821 0.218109 O\n0.218109 0.970800 0.368821 O\n0.368820 0.218109 0.970800 O\n0.500001 0.908003 0.091998 O\n0.648542 0.351459 0.500001 O\n",
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{
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"created_at": "2022-09-04T14:36:15.534349Z",
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"structure_string": "Rb2 Al1 In1 F6\n1.0\n5.434192 -0.000000 3.137433\n1.811398 5.123405 3.137433\n-0.000000 -0.000000 6.274864\nRb Al In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750001 0.749999 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 In\n0.206869 0.206869 0.793130 F\n0.206869 0.793132 0.793130 F\n0.793131 0.793132 0.206868 F\n0.206869 0.793132 0.206868 F\n0.793131 0.206869 0.793130 F\n0.793131 0.206869 0.206868 F\n",
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{
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"created_at": "2022-09-04T14:36:21.801213Z",
"updated_at": "2022-09-04T14:36:21.801234Z",
"structure_string": "Cu4 Hg4 Se4 Br4\n1.0\n4.328943 0.000000 0.000000\n0.000000 9.806193 0.000000\n0.000000 -0.000000 10.036397\nCu Hg Se Br\n4 4 4 4\ndirect\n0.000000 0.216396 0.107811 Cu\n0.000000 0.216396 0.392189 Cu\n0.000000 0.783603 0.607811 Cu\n0.000000 0.783603 0.892189 Cu\n0.500000 0.784143 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.215857 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.759412 0.503833 Se\n0.500000 0.240587 0.496167 Se\n0.500000 0.759412 -0.003833 Se\n0.500000 0.240587 0.003833 Se\n0.000000 0.987624 0.750000 Br\n0.000000 0.012375 0.250000 Br\n0.000000 0.553478 0.750000 Br\n0.000000 0.446522 0.250000 Br\n",
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{
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"created_at": "2022-09-04T14:36:13.477613Z",
"updated_at": "2022-09-04T14:36:13.477628Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n4.912966 0.002430 -0.035763\n-0.804006 4.805929 0.025770\n-2.366585 -2.094056 6.920393\nLi Mn Fe O\n5 3 2 10\ndirect\n0.089251 0.784177 0.585505 Li\n0.710419 0.610804 0.221491 Li\n0.499999 0.500000 0.500000 Li\n0.289580 0.389195 0.778509 Li\n0.910748 0.215822 0.414495 Li\n0.500001 0.000000 0.000000 Mn\n0.114023 0.301977 0.109036 Mn\n0.885976 0.698022 0.890964 Mn\n0.696139 0.099994 0.694241 Fe\n0.303860 0.900005 0.305759 Fe\n0.713126 0.336259 0.947859 O\n0.904890 0.950496 0.140014 O\n0.286873 0.663740 0.052141 O\n0.681013 0.868991 0.454445 O\n0.510004 0.762097 0.758189 O\n0.106176 0.550952 0.335296 O\n0.893823 0.449047 0.664704 O\n0.489995 0.237902 0.241811 O\n0.318986 0.131008 0.545555 O\n0.095109 0.049503 0.859986 O\n",
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{
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"created_at": "2022-09-04T14:36:13.421364Z",
"updated_at": "2022-09-04T14:36:13.421386Z",
"structure_string": "Na4 Ni4 P4 O16\n1.0\n4.957976 -0.000000 0.000000\n-0.000000 6.137619 0.000000\n0.000000 0.000000 10.117489\nNa Ni P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.511602 0.250000 0.219841 Ni\n0.011601 0.750000 0.280159 Ni\n0.988400 0.250000 0.719841 Ni\n0.488399 0.750000 0.780159 Ni\n0.439958 0.250000 0.892300 P\n0.939958 0.750000 0.607700 P\n0.060043 0.250000 0.392300 P\n0.560043 0.750000 0.107700 P\n0.303934 0.050931 0.820554 O\n0.303934 0.449069 0.820554 O\n0.803935 0.550931 0.679446 O\n0.803935 0.949069 0.679446 O\n0.249338 0.750000 0.613287 O\n0.159855 0.250000 0.537776 O\n0.840146 0.750000 0.462224 O\n0.250663 0.750000 0.113287 O\n0.196066 0.050931 0.320554 O\n0.196066 0.449069 0.320554 O\n0.696067 0.550931 0.179446 O\n0.696067 0.949069 0.179446 O\n0.749338 0.250000 0.886713 O\n0.340146 0.250000 0.037776 O\n0.750663 0.250000 0.386713 O\n0.659855 0.750000 0.962224 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Ni",
"P",
"O"
],
"chemical_system": "Na-Ni-O-P",
"density": 3.811156509665747,
"density_atomic": 0.09094544340787679,
"volume": 307.87688696424476,
"volume_molar": 6.621706964461754,
"formula_full": "Na4 Ni4 P4 O16",
"formula_reduced": "NaNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.8412258428571429,
"spacegroup": 62
}
]
}