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{
"id": "jvasp-116843",
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"structure_string": "Na4 Mn2 O6\n1.0\n5.147871 0.000311 0.829773\n-2.777959 4.333996 0.829773\n-0.001392 -0.002547 5.604956\nNa Mn O\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.342822 0.657179 -0.000001 Na\n0.657179 0.342822 -0.000001 Na\n0.500000 0.500000 0.500000 Na\n0.167391 0.832610 0.500000 Mn\n0.832609 0.167390 0.500000 Mn\n0.568050 0.943973 0.299219 O\n0.431950 0.056027 0.700780 O\n0.806264 0.806264 0.701154 O\n0.943973 0.568050 0.299219 O\n0.056028 0.431950 0.700780 O\n0.193736 0.193736 0.298846 O\n",
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"structure_string": "Mn4 Cr4 O16\n1.0\n4.852796 -0.000000 0.000000\n0.000000 5.975166 0.000000\n-0.000000 -0.000000 10.159673\nMn Cr O\n4 4 16\ndirect\n0.922266 0.250000 0.727394 Mn\n0.577735 0.250000 0.227394 Mn\n0.422266 0.750000 0.772605 Mn\n0.077735 0.750000 0.272605 Mn\n0.367499 0.250000 0.917107 Cr\n0.132501 0.250000 0.417107 Cr\n0.867499 0.750000 0.582893 Cr\n0.632502 0.750000 0.082893 Cr\n0.293127 0.750000 0.112295 O\n0.206873 0.750000 0.612295 O\n0.679355 0.750000 0.919491 O\n0.820646 0.750000 0.419492 O\n0.722255 0.525953 0.661321 O\n0.777746 0.525953 0.161321 O\n0.277745 0.474048 0.338679 O\n0.706874 0.250000 0.887704 O\n0.320646 0.250000 0.080508 O\n0.793127 0.250000 0.387704 O\n0.722255 0.974048 0.661321 O\n0.179355 0.250000 0.580508 O\n0.277745 0.025952 0.338679 O\n0.222255 0.025952 0.838679 O\n0.222255 0.474048 0.838679 O\n0.777746 0.974048 0.161321 O\n",
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{
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"updated_at": "2022-09-04T14:38:45.322190Z",
"structure_string": "Li2 Ti1 V3 O8\n1.0\n5.102189 0.051601 2.962165\n1.729826 4.800281 2.962165\n0.072660 0.051601 5.899277\nLi Ti V O\n2 1 3 8\ndirect\n0.874148 0.874146 0.874145 Li\n0.125854 0.125853 0.125853 Li\n0.500001 0.500000 0.499999 Ti\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500001 0.500000 -0.000001 V\n0.739176 0.739175 0.739174 O\n0.739258 0.739257 0.280993 O\n0.739258 0.280994 0.739257 O\n0.280995 0.739257 0.739257 O\n0.719006 0.260742 0.260742 O\n0.260743 0.719005 0.260741 O\n0.260743 0.260742 0.719005 O\n0.260825 0.260825 0.260824 O\n",
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{
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"created_at": "2022-09-04T14:38:45.676332Z",
"updated_at": "2022-09-04T14:38:45.676358Z",
"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.924575 -0.051879 0.000000\n-2.399163 4.300947 0.000000\n-0.000000 -0.000000 9.997252\nLi Mn Cr O\n4 4 2 12\ndirect\n0.660677 0.160678 0.750000 Li\n0.839322 0.339322 0.250000 Li\n0.160678 0.660678 0.750000 Li\n0.339322 0.839323 0.250000 Li\n0.837303 0.162696 0.500000 Mn\n0.662696 0.337304 -0.000000 Mn\n0.337304 0.662696 -0.000000 Mn\n0.162697 0.837305 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.160239 0.504299 0.393131 O\n0.837825 0.837825 0.396356 O\n0.995700 0.339762 0.893130 O\n0.662175 0.662175 0.896356 O\n0.337825 0.337825 0.103644 O\n0.660238 0.004299 0.106869 O\n0.839761 0.495701 0.606869 O\n0.504299 0.160238 0.393131 O\n0.339762 0.995702 0.893130 O\n0.495701 0.839762 0.606869 O\n0.162175 0.162175 0.603643 O\n0.004300 0.660239 0.106869 O\n",
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{
"id": "jvasp-116847",
"created_at": "2022-09-04T14:38:45.935097Z",
"updated_at": "2022-09-04T14:38:45.935113Z",
"structure_string": "Fe6 O7 F5\n1.0\n4.559250 -0.012815 0.229369\n0.322093 5.334062 0.545042\n0.023966 -0.043786 7.478749\nFe O F\n6 7 5\ndirect\n0.541579 0.841157 0.659592 Fe\n0.530566 0.501232 0.009018 Fe\n0.491028 0.169465 0.333971 Fe\n0.000476 0.319432 0.676516 Fe\n0.989651 0.664598 0.313147 Fe\n0.958766 0.000218 -0.001729 Fe\n0.306305 0.467393 0.232553 O\n0.298877 0.129576 0.568040 O\n0.695316 0.872437 0.420923 O\n0.702803 0.207584 0.104221 O\n0.793154 0.706236 0.089636 O\n0.807830 0.033424 0.776866 O\n0.699800 0.529188 0.776510 O\n0.186691 0.627370 0.566245 F\n0.793788 0.366624 0.436406 F\n0.292865 0.797159 0.902532 F\n0.194742 0.972556 0.219209 F\n0.215765 0.294333 0.916341 F\n",
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{
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"created_at": "2022-09-04T14:38:50.747828Z",
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"structure_string": "Li2 Mn1 Ni3 O8\n1.0\n4.958009 -0.008321 2.804324\n1.631790 4.681793 2.804324\n-0.011733 -0.008321 5.696134\nLi Mn Ni O\n2 1 3 8\ndirect\n0.123424 0.123424 0.123423 Li\n0.876577 0.876576 0.876574 Li\n0.500001 0.500000 0.499999 Mn\n0.500000 0.000000 0.499999 Ni\n0.000000 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000001 Ni\n0.262546 0.262546 0.262545 O\n0.264809 0.264808 0.710047 O\n0.710049 0.264808 0.264807 O\n0.264809 0.710048 0.264807 O\n0.735193 0.289952 0.735190 O\n0.289952 0.735192 0.735190 O\n0.735192 0.735192 0.289950 O\n0.737455 0.737454 0.737452 O\n",
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{
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"created_at": "2022-09-04T14:38:44.046611Z",
"updated_at": "2022-09-04T14:38:44.046638Z",
"structure_string": "Li2 V4 F14\n1.0\n8.888676 0.013806 0.295887\n7.586146 4.632402 0.295887\n-0.087722 -0.024739 5.471252\nLi V F\n2 4 14\ndirect\n0.500000 0.000000 0.000000 Li\n0.000001 0.500000 0.500000 Li\n0.149975 0.639883 0.800127 V\n0.639883 0.149975 0.300127 V\n0.360118 0.850025 0.699873 V\n0.850026 0.360118 0.199873 V\n0.644670 0.501067 0.896638 F\n0.501068 0.644669 0.396638 F\n0.209510 0.069826 0.006431 F\n0.069826 0.209510 0.506431 F\n0.617617 0.795975 0.688813 F\n0.795975 0.617616 0.188813 F\n0.930175 0.790490 0.493569 F\n0.382384 0.204026 0.311187 F\n0.107104 0.892897 0.750000 F\n0.790491 0.930175 0.993569 F\n0.498933 0.355331 0.603363 F\n0.355331 0.498933 0.103363 F\n0.204026 0.382384 0.811187 F\n0.892897 0.107104 0.250000 F\n",
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{
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"created_at": "2022-09-04T14:38:34.123694Z",
"updated_at": "2022-09-04T14:38:34.123726Z",
"structure_string": "Fe8 O2 F14\n1.0\n7.418408 -0.080972 0.000000\n-4.808441 5.649622 0.000000\n-0.000000 -0.000000 6.920885\nFe O F\n8 2 14\ndirect\n0.524719 0.015422 -0.000000 Fe\n0.984579 0.475282 -0.000000 Fe\n0.746027 0.253973 0.500000 Fe\n0.245129 0.754871 0.500000 Fe\n0.496017 0.503983 -0.000000 Fe\n0.992609 0.007392 -0.000000 Fe\n0.732974 0.721117 0.500000 Fe\n0.278883 0.267027 0.500000 Fe\n0.852593 0.147408 -0.000000 O\n0.605665 0.394336 0.500000 O\n0.097804 0.902196 0.500000 F\n0.901480 0.098521 0.500000 F\n0.393162 0.606838 0.500000 F\n0.150470 0.849529 -0.000000 F\n0.643007 0.356994 -0.000000 F\n0.006928 0.504830 0.704106 F\n0.495170 0.993072 0.295895 F\n0.747765 0.746800 0.203811 F\n0.495170 0.993072 0.704106 F\n0.006928 0.504830 0.295895 F\n0.747765 0.746800 0.796190 F\n0.348758 0.651242 -0.000000 F\n0.253200 0.252235 0.203811 F\n0.253200 0.252235 0.796190 F\n",
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{
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"created_at": "2022-09-04T14:38:51.929086Z",
"updated_at": "2022-09-04T14:38:51.929107Z",
"structure_string": "Sr6 W2 O12\n1.0\n6.868896 -0.014724 -0.207297\n-0.213204 6.865603 -0.207297\n-0.014304 -0.014724 6.872009\nSr W O\n6 2 12\ndirect\n0.064705 0.253756 0.563629 Sr\n0.436372 0.935295 0.746244 Sr\n0.746245 0.436372 0.935295 Sr\n0.253756 0.563629 0.064705 Sr\n0.563629 0.064705 0.253756 Sr\n0.935296 0.746245 0.436371 Sr\n0.500001 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.546657 0.426270 0.228943 O\n0.270698 0.941724 0.068376 O\n0.771058 0.453344 0.573730 O\n0.573732 0.771057 0.453343 O\n0.426270 0.228944 0.546656 O\n0.058277 0.931623 0.729302 O\n0.729303 0.058277 0.931623 O\n0.453345 0.573731 0.771056 O\n0.941724 0.068378 0.270697 O\n0.068378 0.270698 0.941724 O\n0.228944 0.546657 0.426269 O\n0.931624 0.729303 0.058276 O\n",
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{
"id": "jvasp-116853",
"created_at": "2022-09-04T14:38:45.969075Z",
"updated_at": "2022-09-04T14:38:45.969093Z",
"structure_string": "Li5 Co7 O12\n1.0\n4.938340 -0.003710 0.438748\n-2.542965 4.233266 0.438748\n0.050090 0.088445 9.546659\nLi Co O\n5 7 12\ndirect\n0.838256 0.671957 0.759339 Li\n0.676231 0.834883 0.240801 Li\n0.328042 0.161744 0.240661 Li\n0.165117 0.323770 0.759199 Li\n0.085074 0.914928 0.000000 Li\n0.422609 0.577393 0.000000 Co\n0.578033 0.421967 0.500000 Co\n0.485025 0.998533 0.759293 Co\n0.245759 0.754242 0.500000 Co\n0.001467 0.514976 0.240708 Co\n0.912349 0.087650 0.500000 Co\n0.754025 0.245976 0.000000 Co\n0.211792 0.047917 0.609701 O\n0.046639 0.226699 0.116146 O\n0.773302 0.953361 0.883854 O\n0.862314 0.371805 0.610833 O\n0.628195 0.137685 0.389168 O\n0.701643 0.517163 0.116400 O\n0.482837 0.298357 0.883601 O\n0.538738 0.721031 0.608422 O\n0.278970 0.461262 0.391579 O\n0.392489 0.860980 0.117424 O\n0.139021 0.607512 0.882577 O\n0.952083 0.788208 0.390299 O\n",
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"spacegroup": 5
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{
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"created_at": "2022-09-04T14:38:34.151637Z",
"updated_at": "2022-09-04T14:38:34.151658Z",
"structure_string": "Li3 La7 Fe2 O16\n1.0\n7.215502 -0.003202 2.068822\n-0.622025 7.188641 2.068822\n-0.027468 -0.029934 7.002022\nLi La Fe O\n3 7 2 16\ndirect\n0.987914 0.495330 0.028350 Li\n0.711165 0.711165 0.338587 Li\n0.495330 0.987914 0.028350 Li\n0.178873 0.678234 0.275980 La\n0.323233 0.818125 0.711367 La\n0.324887 0.324887 0.715321 La\n0.175299 0.175299 0.279480 La\n0.818124 0.323233 0.711367 La\n0.812600 0.812600 0.735650 La\n0.678233 0.178873 0.275980 La\n0.996115 0.996115 -0.001788 Fe\n0.497628 0.497628 0.014952 Fe\n0.394135 0.394135 0.342828 O\n0.241900 0.000812 0.993405 O\n0.096325 0.589551 0.635079 O\n0.397402 0.934237 0.351174 O\n0.496193 0.743188 0.989171 O\n0.499319 0.259296 0.991316 O\n0.591978 0.591978 0.632421 O\n0.003391 0.757482 0.992577 O\n0.743188 0.496193 0.989171 O\n0.589550 0.096325 0.635079 O\n0.934237 0.397402 0.351174 O\n0.000811 0.241900 0.993405 O\n0.083593 0.083594 0.652039 O\n0.911797 0.911797 0.353652 O\n0.757481 0.003392 0.992577 O\n0.259295 0.499320 0.991316 O\n",
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"structure_string": "Li7 Ni5 O12\n1.0\n5.135341 -0.009171 -2.580912\n-1.940696 6.008482 -0.676681\n-0.035786 0.039899 6.422083\nLi Ni O\n7 5 12\ndirect\n0.244282 0.672503 0.163690 Li\n0.000000 0.000000 0.000000 Li\n0.747867 0.997028 0.497814 Li\n0.756669 0.676178 0.163308 Li\n0.755716 0.327497 0.836310 Li\n0.252131 0.002972 0.502185 Li\n0.243329 0.323822 0.836691 Li\n0.496720 0.332063 0.329650 Ni\n0.500000 0.000000 0.000000 Ni\n0.000398 0.331311 0.330518 Ni\n-0.000400 0.668689 0.669481 Ni\n0.503278 0.667937 0.670349 Ni\n0.631940 0.319066 0.088504 O\n0.859805 0.660629 0.887501 O\n0.390809 0.018274 0.241504 O\n0.609189 0.981726 0.758495 O\n0.368058 0.680934 0.911496 O\n0.860808 0.015991 0.242008 O\n0.870009 0.346719 0.562776 O\n0.139190 0.984009 0.757991 O\n0.140193 0.339371 0.112499 O\n0.367851 0.349393 0.575118 O\n0.632147 0.650607 0.424881 O\n0.129989 0.653281 0.437223 O\n",
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"density_atomic": 0.1213185670265528,
"volume": 197.82627332506456,
"volume_molar": 4.963906933290717,
"formula_full": "Li7 Ni5 O12",
"formula_reduced": "Li7Ni5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.005648083333333,
"spacegroup": 2
}
]
}