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{
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{
"id": "jvasp-100198",
"created_at": "2022-09-04T14:36:55.630686Z",
"updated_at": "2022-09-04T14:36:55.630707Z",
"structure_string": "Li1 Ni2 Sb1\n1.0\n3.673533 0.000000 2.120915\n1.224511 3.463440 2.120915\n0.000000 0.000000 4.241830\nLi Ni Sb\n1 2 1\ndirect\n0.499999 0.500000 0.499999 Li\n0.250000 0.250000 0.250000 Ni\n0.749999 0.750000 0.749999 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Li1 Ni2 S2\n1.0\n3.677628 0.000000 0.000000\n-1.838814 3.184470 -0.000449\n0.000000 0.001057 6.117632\nLi Ni S\n1 2 2\ndirect\n-0.000038 0.000000 0.000000 Li\n0.333280 0.666639 0.369188 Ni\n0.666641 0.333362 0.630811 Ni\n0.333290 0.666659 0.743256 S\n0.666631 0.333342 0.256743 S\n",
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{
"id": "jvasp-92243",
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"structure_string": "Li2 Ni2 S4\n1.0\n3.429538 -0.073637 -0.026312\n-3.303444 6.012789 -0.089914\n0.047194 0.111500 5.725027\nLi Ni S\n2 2 4\ndirect\n-0.004402 0.747161 0.000409 Li\n0.995517 0.247243 0.000444 Li\n0.995411 0.247163 0.500464 Ni\n0.995496 0.747208 0.500389 Ni\n0.328755 0.080490 0.715971 S\n0.328835 0.580524 0.715905 S\n0.662201 0.913891 0.284884 S\n0.662111 0.413853 0.284925 S\n",
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"density_atomic": 0.06854274132838596,
"volume": 116.71549525094525,
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"formula_full": "Li2 Ni2 S4",
"formula_reduced": "LiNiS2",
"formula_anonymous": "ABC2",
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"spacegroup": 164
},
{
"id": "jvasp-12118",
"created_at": "2022-09-04T14:36:03.197323Z",
"updated_at": "2022-09-04T14:36:03.197357Z",
"structure_string": "Li1 Ni1 P2 S6\n1.0\n5.638314 -0.000000 1.552463\n2.819157 5.101132 0.776232\n0.113611 -0.000000 6.639160\nLi Ni P S\n1 1 2 6\ndirect\n0.666808 0.666383 -0.000000 Li\n0.334756 0.330488 -0.000000 Ni\n0.058570 0.998633 0.828519 P\n0.942797 0.998633 0.171480 P\n0.407292 0.649603 0.751166 S\n0.105984 0.327366 0.759443 S\n0.566649 0.327366 0.240557 S\n0.943104 0.649603 0.248833 S\n0.244691 0.025962 0.247546 S\n0.729346 0.025962 0.752454 S\n",
"nsites": 10,
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"elements": [
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"volume_molar": 11.445341317977304,
"formula_full": "Li1 Ni1 P2 S6",
"formula_reduced": "LiNi(PS3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 5
},
{
"id": "jvasp-16038",
"created_at": "2022-09-04T14:36:59.721547Z",
"updated_at": "2022-09-04T14:36:59.721559Z",
"structure_string": "Li1 Ni2 P2\n1.0\n3.544967 0.000000 -1.342102\n-0.508111 3.508363 -1.342102\n-0.011222 -0.012965 5.323166\nLi Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.250001 0.750000 0.500001 Ni\n0.750001 0.250000 0.500001 Ni\n0.381753 0.381753 0.763505 P\n0.618249 0.618248 0.236497 P\n",
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"volume": 66.08101619272723,
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"formula_full": "Li1 Ni2 P2",
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},
{
"id": "jvasp-49832",
"created_at": "2022-09-04T14:37:12.140010Z",
"updated_at": "2022-09-04T14:37:12.140045Z",
"structure_string": "Li2 Ni2 P2\n1.0\n3.727847 0.000000 -0.000000\n0.000000 3.727847 -0.000000\n-0.000000 -0.000000 5.818838\nLi Ni P\n2 2 2\ndirect\n0.000000 0.500000 0.337932 Li\n0.500000 0.000000 0.662069 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.775295 P\n0.500000 0.000000 0.224705 P\n",
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"volume": 80.8634796146176,
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"formula_full": "Li2 Ni2 P2",
"formula_reduced": "LiNiP",
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"spacegroup": 129
},
{
"id": "jvasp-117421",
"created_at": "2022-09-04T14:38:27.381073Z",
"updated_at": "2022-09-04T14:38:27.381097Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n5.218352 0.011899 -0.778855\n2.857840 4.368008 0.774255\n0.004848 -0.006262 5.128341\nLi Y Ni O\n3 1 2 6\ndirect\n0.195463 0.195662 0.499987 Li\n0.473606 0.473305 0.500126 Li\n0.808313 0.807892 0.500161 Li\n0.003606 0.003462 0.000139 Y\n0.336100 0.336159 -0.000036 Ni\n0.667442 0.667538 -0.000078 Ni\n0.292897 0.693041 0.765627 O\n0.087261 0.560502 0.230434 O\n0.428308 0.953727 0.230457 O\n0.953551 0.428087 0.769475 O\n0.560526 0.087240 0.769547 O\n0.692923 0.293389 0.234160 O\n",
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"O"
],
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"density": 4.5946186547668955,
"density_atomic": 0.10276103396486783,
"volume": 116.7757810232095,
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"formula_full": "Li3 Y1 Ni2 O6",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-43542",
"created_at": "2022-09-04T14:35:43.753130Z",
"updated_at": "2022-09-04T14:35:43.753166Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n2.594826 4.572690 0.069474\n-2.594826 4.572690 -0.069474\n-1.647363 0.000000 4.873991\nLi Y Ni O\n3 1 2 6\ndirect\n0.195126 0.195125 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.804875 0.804874 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.334034 0.334034 0.000000 Ni\n0.665966 0.665966 -0.000000 Ni\n0.302106 0.697894 0.766753 O\n0.069473 0.563326 0.230608 O\n0.436674 0.930527 0.230608 O\n0.930528 0.436673 0.769392 O\n0.563326 0.069472 0.769392 O\n0.697894 0.302106 0.233246 O\n",
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"formula_full": "Li3 Y1 Ni2 O6",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-44750",
"created_at": "2022-09-04T14:36:54.454968Z",
"updated_at": "2022-09-04T14:36:54.454994Z",
"structure_string": "Li2 Ni3 W1 O8\n1.0\n5.913140 0.029545 0.020891\n2.982156 5.106157 0.020891\n2.982156 1.721749 4.807168\nLi Ni W O\n2 3 1 8\ndirect\n0.131108 0.131108 0.131108 Li\n0.868893 0.868892 0.868892 Li\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.500001 0.500000 -0.000000 Ni\n0.500001 0.500000 0.500000 W\n0.271839 0.271838 0.271838 O\n0.266063 0.266063 0.727526 O\n0.266063 0.727527 0.266062 O\n0.727527 0.266062 0.266062 O\n0.272475 0.733938 0.733937 O\n0.733938 0.272473 0.733937 O\n0.733938 0.733937 0.272473 O\n0.728163 0.728162 0.728162 O\n",
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"volume": 144.29960044143132,
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"formula_full": "Li2 Ni3 W1 O8",
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{
"id": "jvasp-43669",
"created_at": "2022-09-04T14:37:50.890960Z",
"updated_at": "2022-09-04T14:37:50.890980Z",
"structure_string": "Li4 V3 Ni3 W2 O16\n1.0\n5.850239 0.001296 -0.000374\n-2.923995 5.064505 -0.000008\n0.000624 0.000364 9.698080\nLi V Ni W O\n4 3 3 2 16\ndirect\n0.323794 0.661908 0.901600 Li\n0.005891 0.002956 0.986945 Li\n0.003147 0.001586 0.490023 Li\n0.662620 0.331321 0.405968 Li\n0.182954 0.829158 0.218914 V\n0.182956 0.353816 0.218914 V\n0.352580 0.176301 0.727153 V\n0.823963 0.656568 0.712187 Ni\n0.823964 0.167417 0.712187 Ni\n0.659874 0.829947 0.212809 Ni\n0.336515 0.668269 0.496063 W\n0.680710 0.340363 0.990876 W\n0.350399 0.175212 0.098357 O\n0.840635 0.661994 0.087466 O\n0.636156 0.318089 0.607235 O\n0.501303 0.031888 0.853918 O\n0.501305 0.469437 0.853919 O\n0.660428 0.830227 0.582906 O\n0.472541 0.512567 0.346507 O\n0.035022 0.517522 0.346790 O\n0.175477 0.343220 0.588166 O\n0.014067 0.007045 0.797181 O\n0.012451 0.006236 0.299495 O\n0.319435 0.659727 0.101734 O\n0.953132 0.476577 0.848392 O\n0.175480 0.832281 0.588165 O\n0.472540 0.959995 0.346507 O\n0.840634 0.178662 0.087466 O\n",
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{
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"created_at": "2022-09-04T14:36:01.399277Z",
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"structure_string": "Li5 V2 Ni3 O10\n1.0\n5.026856 0.075059 0.064183\n1.010888 5.102818 0.136337\n2.543646 2.340960 6.942693\nLi V Ni O\n5 2 3 10\ndirect\n0.210355 0.492861 0.610550 Li\n0.406493 0.493140 0.201176 Li\n0.500001 0.000000 0.500000 Li\n0.593509 0.506861 0.798824 Li\n0.789647 0.507140 0.389450 Li\n0.102809 0.975721 0.314393 V\n0.897193 0.024280 0.685607 V\n0.696482 0.008405 0.101792 Ni\n0.303520 0.991596 0.898208 Ni\n0.000000 0.500000 0.000000 Ni\n0.675829 0.756194 0.947299 O\n0.054696 0.783531 0.166521 O\n0.324173 0.243806 0.052701 O\n0.140932 0.228792 0.450846 O\n0.219645 0.747869 0.763299 O\n0.432425 0.773317 0.349867 O\n0.567577 0.226684 0.650132 O\n0.780357 0.252131 0.236700 O\n0.859070 0.771209 0.549154 O\n0.945306 0.216470 0.833478 O\n",
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"formula_full": "Li5 V2 Ni3 O10",
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},
{
"id": "jvasp-117085",
"created_at": "2022-09-04T14:38:50.200986Z",
"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
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"volume": 146.4020684674378,
"volume_molar": 6.2975275990433435,
"formula_full": "Li2 V2 Ni2 O8",
"formula_reduced": "LiVNiO4",
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"spacegroup": 63
}
]
}