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{
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{
"id": "jvasp-119543",
"created_at": "2022-09-04T14:38:35.264377Z",
"updated_at": "2022-09-04T14:38:35.264402Z",
"structure_string": "Li6 Mn4 V2 O12\n1.0\n2.838560 0.000004 -0.000001\n-0.000014 13.206079 3.046011\n0.000003 0.012037 5.789197\nLi Mn V O\n6 4 2 12\ndirect\n1.000001 0.666667 0.166667 Li\n0.500000 0.166666 0.166669 Li\n-0.000000 0.002093 0.489331 Li\n0.500000 0.502093 0.489331 Li\n-0.000000 0.331240 0.844006 Li\n0.500000 0.831241 0.844005 Li\n0.500001 0.507512 -0.004865 Mn\n0.500001 0.825822 0.338200 Mn\n0.000000 0.007511 -0.004865 Mn\n0.000000 0.325822 0.338201 Mn\n0.000000 0.666667 0.666667 V\n0.500000 0.166666 0.666669 V\n-0.000000 0.174265 0.899292 O\n-0.000000 0.507091 0.761529 O\n0.499999 0.007090 0.761529 O\n0.000000 0.826243 0.571807 O\n0.500000 0.326242 0.571808 O\n0.000001 0.829566 0.109296 O\n0.500001 0.329566 0.109297 O\n0.000000 0.503768 0.224040 O\n0.500000 0.003767 0.224040 O\n0.000000 0.159068 0.434046 O\n0.500000 0.659068 0.434044 O\n0.500000 0.674265 0.899291 O\n",
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"formula_full": "Li6 Mn4 V2 O12",
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{
"id": "jvasp-8155",
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"structure_string": "Li1 Ga1 O2\n1.0\n2.806415 -0.007558 4.278422\n1.272375 2.501416 4.278422\n-0.012362 -0.007558 5.116708\nLi Ga O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ga\n0.242320 0.242320 0.242320 O\n0.757681 0.757680 0.757679 O\n",
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"volume": 36.15085825713434,
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"formula_full": "Li1 Ga1 O2",
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},
{
"id": "jvasp-7895",
"created_at": "2022-09-04T14:37:04.157355Z",
"updated_at": "2022-09-04T14:37:04.157368Z",
"structure_string": "Li1 Mo1 O2\n1.0\n2.896157 0.136021 4.780165\n1.438149 2.517531 4.780165\n0.222176 0.136021 5.584653\nLi Mo O\n1 1 2\ndirect\n0.500004 0.500001 0.499996 Li\n0.000000 0.000000 0.000000 Mo\n0.246490 0.246484 0.246488 O\n0.753517 0.753513 0.753508 O\n",
"nsites": 4,
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],
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"density_atomic": 0.11065340403075999,
"volume": 36.14891051058908,
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-44788",
"created_at": "2022-09-04T14:38:13.454374Z",
"updated_at": "2022-09-04T14:38:13.454387Z",
"structure_string": "Li1 Co6 O7\n1.0\n5.102915 -0.001202 -0.029752\n-0.851506 5.027544 -0.007238\n-0.825672 -0.992779 4.938837\nLi Co O\n1 6 7\ndirect\n0.000003 -0.000002 -0.000002 Li\n0.278762 0.571964 0.137772 Co\n0.137642 0.278022 0.571504 Co\n0.427848 0.861999 0.721675 Co\n0.572154 0.137997 0.278337 Co\n0.721223 0.428030 0.862229 Co\n0.862363 0.721982 0.428495 Co\n0.073403 0.642531 0.778221 O\n0.500002 0.500000 0.499999 O\n0.222032 0.926342 0.356990 O\n0.926586 0.357466 0.221769 O\n0.356862 0.221728 0.926331 O\n0.643143 0.778273 0.073676 O\n0.777979 0.073663 0.643005 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.202090660183997,
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"volume": 126.51611876557877,
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"formula_full": "Li1 Co6 O7",
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},
{
"id": "jvasp-44828",
"created_at": "2022-09-04T14:38:07.222416Z",
"updated_at": "2022-09-04T14:38:07.222432Z",
"structure_string": "Li5 Cr1 O5\n1.0\n4.025333 -0.001021 0.001201\n-2.011448 4.652582 -0.013015\n-0.002133 -1.785092 5.313046\nLi Cr O\n5 1 5\ndirect\n0.315514 0.629174 0.125164 Li\n0.299682 0.594682 0.646831 Li\n0.716173 0.427695 0.324718 Li\n0.697543 0.393209 0.846391 Li\n0.988178 0.011191 0.485773 Li\n0.073617 0.011189 0.985780 Cr\n0.854450 0.728393 0.153093 O\n0.489601 0.011188 0.985790 O\n0.843159 0.703867 0.675646 O\n0.150489 0.318519 0.295910 O\n0.137246 0.293982 0.818460 O\n",
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"elements": [
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"density": 2.7846939503320423,
"density_atomic": 0.11065993459455645,
"volume": 99.40363728121261,
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"formula_full": "Li5 Cr1 O5",
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"spacegroup": 5
},
{
"id": "jvasp-95258",
"created_at": "2022-09-04T14:36:06.744564Z",
"updated_at": "2022-09-04T14:36:06.744589Z",
"structure_string": "Cr2 P4 H30 N4 O22\n1.0\n6.274911 6.016025 -1.699370\n-6.274911 6.016025 1.699370\n0.015969 0.000000 7.416279\nCr P H N O\n2 4 30 4 22\ndirect\n0.780449 0.219551 0.218429 Cr\n0.219552 0.780449 0.781572 Cr\n0.755511 0.494068 0.853422 P\n0.505933 0.244490 0.853422 P\n0.244490 0.505932 0.146578 P\n0.494068 0.755511 0.146578 P\n0.026557 0.973443 0.816485 H\n0.967932 0.168414 0.999248 H\n0.831586 0.032069 0.999248 H\n0.032069 0.831586 0.000753 H\n0.168414 0.967932 0.000753 H\n0.144226 0.271693 0.766949 H\n0.979318 0.350334 0.737618 H\n0.271693 0.144226 0.233051 H\n0.973444 0.026557 0.183515 H\n0.649667 0.020683 0.737618 H\n0.020683 0.649667 0.262382 H\n0.350334 0.979318 0.262382 H\n0.728308 0.855775 0.766949 H\n0.399465 0.737599 0.541702 H\n0.855775 0.728308 0.233051 H\n0.600536 0.262402 0.458298 H\n0.262402 0.600536 0.541702 H\n0.316043 0.316043 0.000000 H\n0.041720 0.352124 0.340871 H\n0.647876 0.958281 0.340871 H\n0.958281 0.647876 0.659129 H\n0.352125 0.041720 0.659129 H\n0.683958 0.683958 -0.000000 H\n0.759148 0.004787 0.524368 H\n0.737599 0.399465 0.458298 H\n0.004787 0.759147 0.475632 H\n0.240853 0.995214 0.475632 H\n0.588197 0.411804 0.285802 H\n0.411804 0.588197 0.714198 H\n0.995214 0.240853 0.524368 H\n0.901639 0.098362 0.084378 N\n0.098362 0.901639 0.915622 N\n0.664045 0.335956 0.372462 N\n0.335956 0.664045 0.627538 N\n0.490492 0.850673 0.295050 O\n0.030917 0.253245 0.739275 O\n0.746756 0.969084 0.739275 O\n0.254498 0.980971 0.617493 O\n0.019029 0.745503 0.617493 O\n0.745503 0.019029 0.382507 O\n0.980971 0.254498 0.382507 O\n0.411997 0.588003 0.211246 O\n0.588003 0.411997 0.788754 O\n0.149328 0.509508 0.295050 O\n0.588595 0.178547 0.049606 O\n0.850673 0.490492 0.704950 O\n0.660234 0.716294 0.142581 O\n0.283707 0.339767 0.142581 O\n0.339767 0.283707 0.857419 O\n0.716294 0.660234 0.857419 O\n0.411406 0.821454 0.950394 O\n0.178547 0.588595 0.950394 O\n0.821454 0.411406 0.049606 O\n0.969084 0.746756 0.260725 O\n0.509509 0.149328 0.704950 O\n0.253245 0.030917 0.260725 O\n",
"nsites": 62,
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"elements": [
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"P",
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],
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"density_atomic": 0.11066371649374797,
"volume": 560.2558992630862,
"volume_molar": 5.441838527391429,
"formula_full": "Cr2 P4 H30 N4 O22",
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},
{
"id": "jvasp-92390",
"created_at": "2022-09-04T14:35:51.582522Z",
"updated_at": "2022-09-04T14:35:51.582550Z",
"structure_string": "Ni4 O4\n1.0\n4.165300 -0.000354 -0.000915\n0.000565 4.165300 -0.000915\n0.000534 0.000534 4.165989\nNi O\n4 4\ndirect\n0.500000 0.000000 0.500000 Ni\n-0.000001 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.499999 0.500000 -0.000001 Ni\n-0.000001 0.500000 -0.000001 O\n0.500000 0.000000 -0.000001 O\n0.499999 0.500000 0.499999 O\n-0.000000 -0.000000 0.500000 O\n",
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"formula_full": "Ni4 O4",
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"spacegroup": 225
},
{
"id": "jvasp-87131",
"created_at": "2022-09-04T14:35:55.093717Z",
"updated_at": "2022-09-04T14:35:55.093743Z",
"structure_string": "Ni2 O2\n1.0\n2.820075 0.000009 4.251449\n1.281861 2.511904 4.251449\n0.000014 0.000009 5.101730\nNi O\n2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:37:00.531628Z",
"updated_at": "2022-09-04T14:37:00.531645Z",
"structure_string": "Be4 Al1 Ni1\n1.0\n3.678897 -0.000000 2.124012\n1.226299 3.468498 2.124012\n-0.000000 -0.000000 4.248025\nBe Al Ni\n4 1 1\ndirect\n0.626068 0.626067 0.121798 Be\n0.626068 0.121799 0.626066 Be\n0.121799 0.626067 0.626066 Be\n0.626068 0.626067 0.626065 Be\n0.250000 0.250000 0.249999 Al\n0.000000 0.000000 0.000000 Ni\n",
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},
{
"id": "jvasp-42241",
"created_at": "2022-09-04T14:35:51.209902Z",
"updated_at": "2022-09-04T14:35:51.209928Z",
"structure_string": "Li3 Mn2 Cr2 O8\n1.0\n5.737443 0.028040 -0.021579\n-0.013921 5.797703 -0.087115\n-2.844653 -2.913687 4.128112\nLi Mn Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.499999 0.499999 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.499999 Mn\n-0.000000 0.499999 -0.000001 Cr\n0.500000 0.499999 0.499999 Cr\n0.780081 0.260761 0.019326 O\n0.765664 0.277959 0.518465 O\n0.234352 0.252802 0.012313 O\n0.758082 0.744343 0.513741 O\n0.241917 0.255655 0.486257 O\n0.765647 0.747196 0.987685 O\n0.234335 0.722039 0.481533 O\n0.219918 0.739237 0.980672 O\n",
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{
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"updated_at": "2022-09-04T14:35:49.663646Z",
"structure_string": "Li7 V1 O4 F2\n1.0\n5.367663 0.027755 -0.015241\n2.618456 4.780062 -0.014155\n2.495210 1.597403 4.933750\nLi V O F\n7 1 4 2\ndirect\n0.470376 0.894896 0.389391 Li\n0.754351 0.481567 0.662919 Li\n0.076703 0.759857 0.652792 Li\n0.374457 0.300523 0.007691 Li\n0.871741 0.222287 0.373290 Li\n0.505908 0.627303 0.102734 Li\n0.459125 0.107142 0.652168 Li\n0.972778 0.983748 0.027606 V\n0.361597 0.748314 0.791037 O\n0.201865 0.925276 0.253189 O\n0.753799 0.094296 0.765459 O\n0.602920 0.207626 0.252793 O\n0.846624 0.607906 0.274360 F\n0.074160 0.378264 0.786556 F\n",
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],
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"formula_full": "Li7 V1 O4 F2",
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{
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"created_at": "2022-09-04T14:38:12.964600Z",
"updated_at": "2022-09-04T14:38:12.964610Z",
"structure_string": "Fe2 Ni2 O6\n1.0\n2.423694 1.399321 4.438700\n-2.423694 1.399321 4.438700\n0.000000 -2.798642 4.438700\nFe Ni O\n2 2 6\ndirect\n0.153383 0.153383 0.153383 Fe\n0.846617 0.846617 0.846618 Fe\n0.353370 0.353370 0.353370 Ni\n0.646630 0.646630 0.646630 Ni\n0.053826 0.765258 0.441662 O\n0.558338 0.946174 0.234741 O\n0.234741 0.558338 0.946174 O\n0.765258 0.441662 0.053826 O\n0.441662 0.053826 0.765259 O\n0.946174 0.234742 0.558338 O\n",
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"volume": 90.32379638754752,
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"formula_full": "Fe2 Ni2 O6",
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"formula_anonymous": "ABC3",
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}
]
}