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{
"id": "jvasp-44360",
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"structure_string": "Li2 Nb2 Ni2 O8\n1.0\n5.980991 -0.000000 -0.000000\n2.990496 5.242405 -0.090135\n2.990496 1.662489 4.972631\nLi Nb Ni O\n2 2 2 8\ndirect\n0.135551 0.114450 0.114449 Li\n0.864450 0.885552 0.885550 Li\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500001 -0.000000 Nb\n0.000001 0.500001 0.499999 Ni\n0.500000 0.500001 0.499999 Ni\n0.277787 0.246825 0.246824 O\n0.264837 0.257801 0.712525 O\n0.264837 0.712527 0.257800 O\n0.728566 0.246825 0.246824 O\n0.271434 0.753177 0.753175 O\n0.735164 0.742201 0.287474 O\n0.735164 0.287475 0.742199 O\n0.722214 0.753177 0.753175 O\n",
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{
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"structure_string": "Li4 Nb4 Ni4 O16\n1.0\n6.003903 0.000000 0.000000\n0.000000 6.003903 -0.000000\n0.000000 -0.000000 8.537751\nLi Nb Ni O\n4 4 4 16\ndirect\n0.000000 0.240021 0.000000 Li\n0.000000 0.759978 0.500000 Li\n0.240021 0.000000 0.250000 Li\n0.759978 0.000000 0.750000 Li\n0.253076 0.253076 0.625000 Nb\n0.253076 0.746924 0.875000 Nb\n0.746924 0.253076 0.375000 Nb\n0.746924 0.746924 0.125000 Nb\n0.755234 0.500000 0.750000 Ni\n0.500000 0.755234 0.500000 Ni\n0.500000 0.244765 0.000000 Ni\n0.244765 0.500000 0.250000 Ni\n0.743090 0.993042 0.497399 O\n0.743090 0.006957 0.002601 O\n0.742593 0.492667 0.990656 O\n0.742593 0.507333 0.509344 O\n0.507333 0.742593 0.740656 O\n0.507333 0.257407 0.759344 O\n0.492667 0.742593 0.259344 O\n0.006957 0.743090 0.247399 O\n0.257407 0.507333 0.490656 O\n0.257407 0.492667 0.009344 O\n0.256910 0.993042 0.502601 O\n0.256910 0.006957 0.997399 O\n0.993042 0.256910 0.747399 O\n0.006957 0.256910 0.252601 O\n0.492667 0.257407 0.240656 O\n0.993042 0.743090 0.752601 O\n",
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{
"id": "jvasp-99366",
"created_at": "2022-09-04T14:36:19.076927Z",
"updated_at": "2022-09-04T14:36:19.076958Z",
"structure_string": "Li4 Nb4 Ge4 O20\n1.0\n6.806214 0.000000 0.000000\n-0.000000 7.556066 0.000000\n0.000000 0.000000 7.847498\nLi Nb Ge O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.772500 0.661215 Nb\n0.250000 0.727501 0.161215 Nb\n0.750000 0.227500 0.338785 Nb\n0.750000 0.272500 0.838786 Nb\n0.250000 0.363811 0.868467 Ge\n0.250000 0.136189 0.368467 Ge\n0.750000 0.863811 0.631534 Ge\n0.750000 0.636189 0.131534 Ge\n0.250000 0.663463 0.386888 O\n0.960071 0.772420 0.124743 O\n0.250000 0.836538 0.886888 O\n0.460071 0.227581 0.875258 O\n0.460071 0.272420 0.375258 O\n0.039928 0.227581 0.875258 O\n0.539928 0.772420 0.124743 O\n0.250000 0.495938 0.057168 O\n0.960071 0.727581 0.624743 O\n0.750000 0.995939 0.442832 O\n0.750000 0.504062 0.942833 O\n0.750000 0.163462 0.113112 O\n0.750000 -0.003754 0.817794 O\n0.750000 0.503755 0.317794 O\n0.250000 0.496246 0.682206 O\n0.250000 0.004062 0.557168 O\n0.539928 0.727581 0.624743 O\n0.039928 0.272420 0.375258 O\n0.750000 0.336538 0.613112 O\n0.250000 0.003754 0.182206 O\n",
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{
"id": "jvasp-44396",
"created_at": "2022-09-04T14:38:35.128150Z",
"updated_at": "2022-09-04T14:38:35.128183Z",
"structure_string": "Li4 Nb4 Fe4 O16\n1.0\n5.892526 -0.000000 0.000000\n0.000000 5.892526 0.000000\n-0.000000 -0.000000 8.480247\nLi Nb Fe O\n4 4 4 16\ndirect\n0.000000 0.241501 0.000000 Li\n0.000000 0.758499 0.500000 Li\n0.241501 0.000000 0.250000 Li\n0.758499 0.000000 0.750000 Li\n0.255822 0.255822 0.625000 Nb\n0.255822 0.744178 0.875000 Nb\n0.744178 0.255822 0.375000 Nb\n0.744178 0.744178 0.125000 Nb\n0.750759 0.500000 0.750000 Fe\n0.500000 0.750759 0.500000 Fe\n0.500000 0.249242 0.000000 Fe\n0.249242 0.500000 0.250000 Fe\n0.734354 0.984472 0.494908 O\n0.734354 0.015528 0.005092 O\n0.734685 0.490543 0.981100 O\n0.734685 0.509458 0.518900 O\n0.509458 0.734685 0.731100 O\n0.509458 0.265316 0.768900 O\n0.490543 0.734685 0.268900 O\n0.015528 0.734354 0.244908 O\n0.265316 0.509458 0.481100 O\n0.265316 0.490543 0.018900 O\n0.265647 0.984472 0.505092 O\n0.265647 0.015528 -0.005092 O\n0.984472 0.265647 0.744908 O\n0.015528 0.265647 0.255092 O\n0.490543 0.265316 0.231100 O\n0.984472 0.734354 0.755092 O\n",
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"formula_full": "Li4 Nb4 Fe4 O16",
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{
"id": "jvasp-43433",
"created_at": "2022-09-04T14:35:58.918827Z",
"updated_at": "2022-09-04T14:35:58.918852Z",
"structure_string": "Li2 Nb1 Fe3 O8\n1.0\n5.801158 0.000002 0.000001\n2.900581 5.023950 0.000001\n2.900581 1.674652 4.736625\nLi Nb Fe O\n2 1 3 8\ndirect\n0.123770 0.123770 0.123770 Li\n0.876231 0.876230 0.876229 Li\n0.500000 0.500000 0.499999 Nb\n0.000000 0.500000 0.499999 Fe\n0.500000 -0.000000 0.499999 Fe\n0.500000 0.500000 -0.000000 Fe\n0.264978 0.264978 0.264978 O\n0.252825 0.252824 0.723103 O\n0.252825 0.723104 0.252824 O\n0.723105 0.252824 0.252824 O\n0.276896 0.747176 0.747175 O\n0.747176 0.276895 0.747175 O\n0.747176 0.747175 0.276895 O\n0.735023 0.735022 0.735021 O\n",
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{
"id": "jvasp-44638",
"created_at": "2022-09-04T14:38:09.117030Z",
"updated_at": "2022-09-04T14:38:09.117051Z",
"structure_string": "Li4 Nb1 Fe3 O8\n1.0\n5.004955 0.032660 0.102705\n0.058586 5.422264 0.066603\n0.151915 0.155207 6.602663\nLi Nb Fe O\n4 1 3 8\ndirect\n-0.008695 0.077670 0.384163 Li\n0.514187 0.434413 0.876227 Li\n-0.010492 0.580002 0.125153 Li\n0.518080 0.900293 0.625104 Li\n0.489003 0.929692 0.126584 Nb\n0.030068 0.117433 0.813352 Fe\n0.460401 0.428883 0.425022 Fe\n0.042199 0.521125 0.626088 Fe\n0.627198 0.077991 0.878909 O\n0.597869 0.085955 0.363108 O\n0.123581 0.436625 0.891430 O\n0.099678 0.422726 0.362062 O\n0.655432 0.564351 0.622468 O\n0.595546 0.595309 0.140590 O\n0.125917 0.890565 0.621861 O\n0.113649 0.936965 0.117874 O\n",
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{
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"created_at": "2022-09-04T14:37:15.954640Z",
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"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.036491 -0.017115 0.011216\n-2.481048 -4.525033 -0.014256\n-1.936933 0.041881 -9.735011\nLi Nb Fe O\n5 2 5 12\ndirect\n0.684148 0.855872 0.492311 Li\n0.813625 0.137046 0.011345 Li\n0.157268 0.845568 0.001959 Li\n0.303322 0.121366 0.493687 Li\n0.933902 0.845351 0.252858 Li\n0.267368 0.501032 0.247751 Nb\n0.742296 0.465304 0.745765 Nb\n0.446800 0.879782 0.749843 Fe\n0.004749 0.503671 0.492523 Fe\n0.587467 0.184396 0.247333 Fe\n0.049427 0.173737 0.752332 Fe\n0.494057 0.493171 0.025013 Fe\n0.031542 0.803688 0.622848 O\n0.180973 0.148684 0.128501 O\n0.984003 0.195023 0.378314 O\n0.360061 0.493896 0.626406 O\n0.126546 0.503808 0.878399 O\n0.541380 0.840165 0.132088 O\n0.286114 0.811734 0.374980 O\n0.705439 0.179733 0.599184 O\n0.468357 0.181970 0.879175 O\n0.891210 0.504529 0.127991 O\n0.650132 0.513838 0.374341 O\n0.789818 0.816642 0.865051 O\n",
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{
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"structure_string": "Li5 Nb2 Fe3 O10\n1.0\n5.224726 0.026389 0.013028\n0.897134 5.142089 0.015049\n2.471679 2.181556 7.093406\nLi Nb Fe O\n5 2 3 10\ndirect\n0.502674 0.772428 0.405564 Li\n0.525131 0.575418 0.788076 Li\n-0.000001 0.500000 0.500000 Li\n0.474869 0.424583 0.211925 Li\n0.497325 0.227573 0.594437 Li\n0.010002 0.888804 0.711710 Nb\n0.989997 0.111197 0.288291 Nb\n0.997265 0.300490 0.918803 Fe\n0.002734 0.699511 0.081198 Fe\n0.500000 0.000000 0.000000 Fe\n0.263997 0.354177 0.057376 O\n0.259422 0.965990 0.842359 O\n0.736003 0.645824 0.942625 O\n0.776778 0.860319 0.545201 O\n0.236811 0.765827 0.248906 O\n0.245914 0.565789 0.657403 O\n0.754086 0.434212 0.342598 O\n0.763189 0.234174 0.751095 O\n0.223221 0.139682 0.454800 O\n0.740578 0.034011 0.157642 O\n",
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{
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"created_at": "2022-09-04T14:35:43.320017Z",
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"structure_string": "Li3 Nb2 Fe3 O10\n1.0\n5.131055 0.043579 -0.021428\n-1.017552 4.951162 0.031208\n-2.504909 -1.891653 7.281802\nLi Nb Fe O\n3 2 3 10\ndirect\n0.876124 0.315741 0.412725 Li\n0.328762 0.389259 0.768546 Li\n0.661141 0.604380 0.207598 Li\n0.736326 0.037292 0.687238 Nb\n0.249554 0.928058 0.308230 Nb\n0.506965 0.003872 0.008354 Fe\n0.911085 0.659835 0.863290 Fe\n0.099536 0.301602 0.099442 Fe\n0.663693 0.856584 0.440717 O\n0.288341 0.681883 0.069852 O\n0.131642 0.062347 0.882476 O\n0.880764 0.989099 0.156799 O\n0.931959 0.405475 0.666935 O\n0.337688 0.120115 0.558542 O\n0.474178 0.233693 0.222031 O\n0.546989 0.771483 0.803515 O\n0.717077 0.314202 0.939383 O\n0.066995 0.551067 0.302565 O\n",
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"formula_full": "Li3 Nb2 Fe3 O10",
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},
{
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"created_at": "2022-09-04T14:35:59.989913Z",
"updated_at": "2022-09-04T14:35:59.989938Z",
"structure_string": "Li2 Nb2 Fe3 O10\n1.0\n5.141026 -0.082165 0.091796\n0.997517 4.968000 0.079154\n2.614293 1.817765 7.428868\nLi Nb Fe O\n2 2 3 10\ndirect\n0.635232 0.485029 0.579466 Li\n0.429709 0.415140 0.245505 Li\n0.937553 0.055059 0.311701 Nb\n0.063331 0.897958 0.677715 Nb\n0.490901 0.005533 0.986588 Fe\n0.989178 0.676473 0.098366 Fe\n0.991397 0.308192 0.896566 Fe\n0.782166 0.838955 0.555040 O\n0.773590 0.650989 0.953011 O\n0.750883 0.020416 0.139141 O\n0.215732 0.925073 0.871829 O\n0.759991 0.194287 0.767223 O\n0.225598 0.111960 0.440097 O\n0.229080 0.770025 0.207491 O\n0.766487 0.432407 0.315993 O\n0.211282 0.318223 0.077073 O\n0.234954 0.530610 0.678053 O\n",
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"formula_full": "Li2 Nb2 Fe3 O10",
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{
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"structure_string": "Li4 Nb1 Fe5 O12\n1.0\n4.880348 -0.000656 -0.185341\n-2.451262 4.220085 -0.185341\n-0.423190 -0.735100 9.910402\nLi Nb Fe O\n4 1 5 12\ndirect\n0.247343 0.581540 0.740874 Li\n0.418459 0.752656 0.259126 Li\n0.581541 0.247342 0.740874 Li\n0.752657 0.418458 0.259126 Li\n0.000000 0.000000 0.000000 Nb\n0.161608 0.838390 0.500000 Fe\n0.333382 0.666617 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.666618 0.333381 0.000000 Fe\n0.838391 0.161608 0.500000 Fe\n0.867032 0.525728 0.603126 O\n0.474271 0.132967 0.396874 O\n0.790624 0.790622 0.392466 O\n0.608527 0.608526 0.884194 O\n0.391473 0.391472 0.115806 O\n0.038056 0.684326 0.115823 O\n0.525729 0.867031 0.603126 O\n0.132968 0.474270 0.396874 O\n0.315673 -0.038056 0.884176 O\n0.684327 0.038056 0.115823 O\n0.209376 0.209376 0.607534 O\n-0.038056 0.315673 0.884176 O\n",
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"formula_full": "Li4 Nb1 Fe5 O12",
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{
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"created_at": "2022-09-04T14:37:13.314985Z",
"updated_at": "2022-09-04T14:37:13.315006Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.804602 0.000000 -0.000000\n-0.000000 5.804602 0.000000\n0.000000 -0.000000 9.655446\nLi Nb Cu O\n4 4 4 16\ndirect\n0.000000 0.240753 0.000000 Li\n0.000000 0.759247 0.500000 Li\n0.240753 0.000000 0.250000 Li\n0.759247 0.000000 0.750000 Li\n0.256541 0.256541 0.625000 Nb\n0.256541 0.743459 0.875000 Nb\n0.743459 0.256541 0.375000 Nb\n0.743459 0.743459 0.125000 Nb\n0.759242 0.500000 0.750000 Cu\n0.500000 0.759242 0.500000 Cu\n0.500000 0.240757 0.000000 Cu\n0.240757 0.500000 0.250000 Cu\n0.743386 0.994223 0.492104 O\n0.743386 0.005777 0.007897 O\n0.742455 0.481037 0.009855 O\n0.742455 0.518963 0.490145 O\n0.518963 0.742455 0.759856 O\n0.518963 0.257544 0.740145 O\n0.481037 0.742455 0.240145 O\n0.005777 0.743386 0.242103 O\n0.257544 0.518963 0.509855 O\n0.257544 0.481037 0.990145 O\n0.256613 0.994223 0.507897 O\n0.256613 0.005777 0.992104 O\n0.994223 0.256613 0.742104 O\n0.005777 0.256613 0.257897 O\n0.481037 0.257544 0.259855 O\n0.994223 0.743386 0.757897 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O",
"density": 4.642640852155139,
"density_atomic": 0.0860678189769293,
"volume": 325.3248465318433,
"volume_molar": 6.99697149478628,
"formula_full": "Li4 Nb4 Cu4 O16",
"formula_reduced": "LiNbCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.225211978571428,
"spacegroup": 95
}
]
}