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{
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"results": [
{
"id": "jvasp-46469",
"created_at": "2022-09-04T14:38:12.260202Z",
"updated_at": "2022-09-04T14:38:12.260227Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n0.000000 4.070555 4.070555\n4.054221 -0.002530 4.073084\n4.054221 4.073084 -0.002530\nLi Mn Fe O\n1 2 3 8\ndirect\n0.125346 0.124654 0.124654 Li\n0.497635 0.498911 0.005821 Mn\n0.497635 0.005821 0.498911 Mn\n0.008036 0.497677 0.497677 Fe\n0.496612 0.497677 0.497677 Fe\n0.873435 0.876565 0.876565 Fe\n0.715408 0.259748 0.259748 O\n0.265096 0.259748 0.259748 O\n0.262348 0.715485 0.259819 O\n0.262348 0.259819 0.715485 O\n0.738028 0.737242 0.286702 O\n0.738028 0.286702 0.737242 O\n0.737941 0.739975 0.739975 O\n0.282107 0.739975 0.739975 O\n",
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{
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"structure_string": "Li16 Fe2 O10 F2\n1.0\n5.544615 0.000000 0.000000\n-2.772308 4.801777 0.000000\n-0.000000 -0.000000 10.827450\nLi Fe O F\n16 2 10 2\ndirect\n0.972850 0.686265 0.776083 Li\n0.713414 0.027149 0.776083 Li\n0.666666 0.333334 0.430298 Li\n0.666666 0.333334 0.918347 Li\n0.388580 0.016335 0.623076 Li\n0.686264 0.713415 0.276083 Li\n0.286585 0.972852 0.276083 Li\n0.627754 0.611420 0.623076 Li\n0.611419 0.983665 0.123076 Li\n0.313735 0.286586 0.776083 Li\n0.333333 0.666667 0.930299 Li\n0.333333 0.666667 0.418347 Li\n0.027149 0.313735 0.276083 Li\n0.983664 0.372245 0.623076 Li\n0.016335 0.627755 0.123076 Li\n0.372245 0.388581 0.123076 Li\n0.000000 0.000000 0.493780 Fe\n0.000000 0.000000 0.993780 Fe\n0.673405 0.998671 0.949777 O\n0.666666 0.333334 0.713694 O\n0.674734 0.673406 0.449777 O\n0.326594 0.001329 0.449777 O\n0.325265 0.326595 0.949777 O\n0.998670 0.325265 0.449777 O\n0.000000 0.000000 0.175900 O\n0.333333 0.666667 0.213694 O\n0.001329 0.674735 0.949777 O\n0.000000 0.000000 0.675900 O\n0.333333 0.666667 0.706878 F\n0.666666 0.333334 0.206878 F\n",
"nsites": 30,
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"density_atomic": 0.10406907279887072,
"volume": 288.2700805644685,
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"formula_full": "Li16 Fe2 O10 F2",
"formula_reduced": "Li8FeO5F",
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"spacegroup": 173
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{
"id": "jvasp-112060",
"created_at": "2022-09-04T14:38:43.641476Z",
"updated_at": "2022-09-04T14:38:43.641502Z",
"structure_string": "Sn1 H6 C4 O6\n1.0\n4.875641 -0.138950 0.468789\n0.761131 5.066481 0.859974\n-0.097953 0.150295 6.598123\nSn H C O\n1 6 4 6\ndirect\n0.012998 0.821169 0.692724 Sn\n0.344401 0.176693 0.069534 H\n0.230277 0.485503 0.142181 H\n0.681567 0.465628 0.315973 H\n0.795731 0.156842 0.243296 H\n-0.023436 0.157789 0.917400 H\n0.049449 0.484558 0.468045 H\n0.416354 0.355495 0.103959 C\n0.609639 0.286828 0.281522 C\n0.543346 0.493726 0.905567 C\n0.482633 0.148564 0.479893 C\n0.042345 0.968256 0.944370 O\n0.983654 0.674086 0.441073 O\n0.627430 0.062526 0.636217 O\n0.222656 0.128563 0.490563 O\n0.803320 0.513740 0.894870 O\n0.398516 0.579710 0.749251 O\n",
"nsites": 17,
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"elements": [
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],
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"density_atomic": 0.10406801177437407,
"volume": 163.35471111773577,
"volume_molar": 5.786735671530246,
"formula_full": "Sn1 H6 C4 O6",
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"formula_anonymous": "AB4C6D6",
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{
"id": "jvasp-44042",
"created_at": "2022-09-04T14:36:00.071330Z",
"updated_at": "2022-09-04T14:36:00.071356Z",
"structure_string": "Mg2 Fe2 O6\n1.0\n2.469461 1.425744 4.549078\n-2.469461 1.425744 4.549078\n-0.000000 -2.851488 4.549078\nMg Fe O\n2 2 6\ndirect\n0.140738 0.140738 0.140739 Mg\n0.859261 0.859261 0.859264 Mg\n0.341003 0.341003 0.341005 Fe\n0.658996 0.658996 0.658998 Fe\n0.060914 0.717681 0.452875 O\n0.547126 0.939086 0.282321 O\n0.282319 0.547126 0.939088 O\n0.717681 0.452874 0.060915 O\n0.452874 0.060914 0.717682 O\n0.939086 0.282319 0.547128 O\n",
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"volume": 96.09888709692675,
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"formula_full": "Mg2 Fe2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-119271",
"created_at": "2022-09-04T14:38:29.064809Z",
"updated_at": "2022-09-04T14:38:29.064841Z",
"structure_string": "Na2 Ni4 O6\n1.0\n4.569964 -0.008224 -2.367153\n1.661550 4.869954 0.998653\n0.056012 -0.007612 5.146674\nNa Ni O\n2 4 6\ndirect\n0.831597 0.499984 0.168448 Na\n0.168396 0.500016 0.831557 Na\n0.499999 0.500000 0.499999 Ni\n0.665075 0.000041 0.334945 Ni\n0.000001 -0.000000 -0.000000 Ni\n0.334925 -0.000040 0.665052 Ni\n0.315674 0.257843 0.315582 O\n0.684329 0.742157 0.684412 O\n0.915387 0.197398 0.610068 O\n0.609999 0.197537 0.915071 O\n0.084607 0.802612 0.389924 O\n0.390006 0.802454 0.084932 O\n",
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"volume": 115.32212578686891,
"volume_molar": 5.787383951924586,
"formula_full": "Na2 Ni4 O6",
"formula_reduced": "NaNi2O3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-78511",
"created_at": "2022-09-04T14:37:12.511904Z",
"updated_at": "2022-09-04T14:37:12.511934Z",
"structure_string": "Tc1 N2\n1.0\n-2.433799 -2.433799 0.000000\n-2.433799 -0.000000 -2.433799\n-0.000000 -2.433799 -2.433799\nTc N\n1 2\ndirect\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
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"elements": [
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"density_atomic": 0.10404881395428833,
"volume": 28.832620824663962,
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"formula_full": "Tc1 N2",
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},
{
"id": "jvasp-54692",
"created_at": "2022-09-04T14:37:28.145573Z",
"updated_at": "2022-09-04T14:37:28.145595Z",
"structure_string": "Nd2 H6 O6\n1.0\n3.224067 -5.584247 0.000000\n3.224067 5.584247 -0.000000\n0.000000 0.000000 3.736812\nNd H O\n2 6 6\ndirect\n0.333333 0.666668 0.750000 Nd\n0.666668 0.333333 0.250000 Nd\n0.865359 0.137701 0.750000 H\n0.862300 0.727659 0.750000 H\n0.272343 0.134642 0.750000 H\n0.134642 0.862300 0.250000 H\n0.137701 0.272343 0.250000 H\n0.727659 0.865359 0.250000 H\n0.918116 0.308439 0.750000 O\n0.691562 0.609678 0.750000 O\n0.390323 0.081885 0.750000 O\n0.081885 0.691562 0.250000 O\n0.308439 0.390323 0.250000 O\n0.609678 0.918116 0.250000 O\n",
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"density_atomic": 0.10404665272591684,
"volume": 134.55502539691753,
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"formula_full": "Nd2 H6 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-50986",
"created_at": "2022-09-04T14:36:50.323056Z",
"updated_at": "2022-09-04T14:36:50.323082Z",
"structure_string": "Nd2 H6 O6\n1.0\n0.000000 6.448009 0.049619\n3.736794 0.000000 0.000000\n0.000000 -3.180355 -5.609397\nNd H O\n2 6 6\ndirect\n0.666698 0.250000 0.333339 Nd\n0.333303 0.749999 0.666662 Nd\n0.727559 0.250000 0.862295 H\n0.134801 0.250000 0.272450 H\n0.137710 0.250000 0.865414 H\n0.272442 0.749999 0.137706 H\n0.865200 0.749999 0.727550 H\n0.862291 0.749999 0.134587 H\n0.609631 0.250000 0.691561 O\n0.081928 0.250000 0.390346 O\n0.308432 0.250000 0.918123 O\n0.390370 0.749999 0.308440 O\n0.918073 0.749999 0.609654 O\n0.691570 0.749999 0.081877 O\n",
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"formula_full": "Nd2 H6 O6",
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{
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"created_at": "2022-09-04T14:36:46.820177Z",
"updated_at": "2022-09-04T14:36:46.820209Z",
"structure_string": "Na1 Co1 O2\n1.0\n2.803933 0.003691 4.776675\n1.301205 2.483731 4.776675\n0.006091 0.003691 5.538828\nNa Co O\n1 1 2\ndirect\n0.830488 0.830489 0.830492 Na\n0.000863 0.000863 0.000863 Co\n0.604405 0.604406 0.604408 O\n0.396595 0.396595 0.396596 O\n",
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"spacegroup": 160
},
{
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"created_at": "2022-09-04T14:37:54.271655Z",
"updated_at": "2022-09-04T14:37:54.271664Z",
"structure_string": "Nd2 H6 O6\n1.0\n0.000000 6.449031 0.024129\n3.736528 0.000000 0.000000\n0.000000 -3.203189 -5.596478\nNd H O\n2 6 6\ndirect\n0.665587 0.000000 0.328110 Nd\n0.332189 0.500000 0.661403 Nd\n0.133676 0.000000 0.857114 H\n0.136631 0.000000 0.267074 H\n0.726387 0.000000 0.859958 H\n0.864106 0.500000 0.132410 H\n0.861145 0.500000 0.722426 H\n0.271395 0.500000 0.129553 H\n0.080808 0.000000 0.686353 O\n0.307337 0.000000 0.385081 O\n0.608489 0.000000 0.912802 O\n0.916975 0.500000 0.303172 O\n0.690437 0.500000 0.604430 O\n0.389291 0.500000 0.076707 O\n",
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{
"id": "jvasp-14741",
"created_at": "2022-09-04T14:38:11.567679Z",
"updated_at": "2022-09-04T14:38:11.567734Z",
"structure_string": "Ti1 N1\n1.0\n2.604148 -0.000000 1.503505\n0.868050 2.455213 1.503505\n0.000000 0.000000 3.007010\nTi N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.499999 0.500002 N\n",
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{
"id": "jvasp-9737",
"created_at": "2022-09-04T14:37:17.725302Z",
"updated_at": "2022-09-04T14:37:17.725331Z",
"structure_string": "Li6 Sb2 O8\n1.0\n0.000000 5.150957 -0.022458\n6.131521 0.000000 0.000000\n0.000000 -1.630937 -4.863307\nLi Sb O\n6 2 8\ndirect\n0.250000 0.430161 0.500000 Li\n0.750000 0.569839 0.500001 Li\n0.250000 0.610875 0.000000 Li\n0.750001 0.389124 0.000000 Li\n0.750000 0.148526 0.500001 Li\n0.250000 0.851474 0.500000 Li\n0.250000 0.145527 0.000000 Sb\n0.750001 0.854473 0.000000 Sb\n0.507596 0.102934 0.773597 O\n0.521684 0.636512 0.753600 O\n0.021684 0.363488 0.753600 O\n0.478316 0.363488 0.246401 O\n0.492405 0.897066 0.226404 O\n0.007595 0.897066 0.773597 O\n0.978317 0.636512 0.246401 O\n0.992405 0.102934 0.226404 O\n",
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],
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"volume": 153.82338537679894,
"volume_molar": 5.789662993242555,
"formula_full": "Li6 Sb2 O8",
"formula_reduced": "Li3SbO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 13
}
]
}