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{
"id": "jvasp-45929",
"created_at": "2022-09-04T14:38:07.045772Z",
"updated_at": "2022-09-04T14:38:07.045798Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-4.118552 4.111195 -0.023165\n4.118552 -0.023165 4.111195\n4.118552 4.111195 -0.023165\nLi V Co O\n2 2 2 8\ndirect\n0.500000 0.000001 0.000000 Li\n0.500002 0.500002 0.500000 Li\n0.122900 0.250001 0.127101 V\n0.877104 0.750003 0.872899 V\n0.500001 0.000001 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.757424 0.009003 0.251578 O\n0.753416 0.499137 0.247451 O\n0.246586 -0.000864 0.254277 O\n0.239421 0.490999 0.251577 O\n0.760583 0.509004 0.748422 O\n0.753416 0.000867 0.745723 O\n0.246588 0.500867 0.752549 O\n0.242579 0.991000 0.748422 O\n",
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{
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"updated_at": "2022-09-04T14:38:07.730747Z",
"structure_string": "Li2 Mn2 Cu2 O8\n1.0\n5.717924 0.000306 0.000259\n-0.000620 5.837567 -0.001994\n-2.858778 -2.917500 4.173627\nLi Mn Cu O\n2 2 2 8\ndirect\n0.619882 0.869897 0.739766 Li\n0.380118 0.130106 0.260236 Li\n0.000000 0.500001 0.000001 Mn\n0.500000 0.500001 0.000001 Mn\n0.000000 0.500001 0.500001 Cu\n0.000000 0.000000 0.500000 Cu\n0.208256 0.726276 0.452557 O\n0.753257 0.284789 0.006530 O\n0.753299 0.721785 0.006582 O\n0.744297 0.726262 0.452556 O\n0.255703 0.273740 0.547446 O\n0.246744 0.715213 -0.006529 O\n0.246701 0.278218 0.993420 O\n0.791744 0.273726 0.547445 O\n",
"nsites": 14,
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"volume": 139.2815738211068,
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"formula_full": "Li2 Mn2 Cu2 O8",
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"spacegroup": 74
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{
"id": "jvasp-117088",
"created_at": "2022-09-04T14:38:46.531452Z",
"updated_at": "2022-09-04T14:38:46.531474Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08047122690751302,
"volume": 347.95045479026794,
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"formula_full": "Li4 Mn4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 66
},
{
"id": "jvasp-101175",
"created_at": "2022-09-04T14:37:01.135193Z",
"updated_at": "2022-09-04T14:37:01.135212Z",
"structure_string": "La1 Nd1 Cu1 O4\n1.0\n3.805125 -0.011443 -5.662493\n-0.362927 3.787795 -5.662493\n0.010431 0.011443 6.822221\nLa Nd Cu O\n1 1 1 4\ndirect\n0.350343 0.350343 0.000001 La\n0.647857 0.647858 0.000002 Nd\n0.002849 0.002849 0.000000 Cu\n0.747442 0.247442 0.500001 O\n0.247441 0.747443 0.500001 O\n0.002034 0.502034 0.500000 O\n0.502035 0.002034 0.500001 O\n",
"nsites": 7,
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"elements": [
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},
{
"id": "jvasp-95318",
"created_at": "2022-09-04T14:36:32.756625Z",
"updated_at": "2022-09-04T14:36:32.756644Z",
"structure_string": "K4 As4 O4 F16\n1.0\n5.043691 0.000000 -0.152915\n0.000000 5.744298 0.000000\n0.100669 0.000000 13.611186\nK As O F\n4 4 4 16\ndirect\n-0.008861 0.868515 0.652381 K\n0.508861 0.368514 0.847619 K\n0.008861 0.131486 0.347619 K\n0.491139 0.631486 0.152381 K\n0.570899 0.377666 0.581548 As\n0.429101 0.622334 0.418452 As\n0.070899 0.122334 0.081548 As\n0.929101 0.877666 0.918452 As\n0.709081 0.608924 0.505294 O\n0.790920 0.108924 0.994706 O\n0.290919 0.391076 0.494706 O\n0.209081 0.891076 0.005294 O\n0.573362 0.412812 0.334727 F\n0.737949 0.147936 0.517685 F\n0.762051 0.647936 0.982315 F\n0.262051 0.852064 0.482315 F\n0.425530 0.155815 0.655684 F\n0.926638 0.912812 0.165273 F\n0.074470 0.655815 0.844316 F\n0.925530 0.344185 0.155684 F\n0.852658 0.383082 0.665045 F\n0.647342 0.883082 0.834955 F\n0.237949 0.352064 0.017685 F\n0.352658 0.116918 0.165045 F\n0.426638 0.587188 0.665273 F\n0.073362 0.087188 0.834727 F\n0.574470 0.844185 0.344316 F\n0.147342 0.616918 0.334955 F\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07098707084655416,
"volume": 394.4380246443028,
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"formula_full": "K4 As4 O4 F16",
"formula_reduced": "KAsOF4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-44725",
"created_at": "2022-09-04T14:38:07.477471Z",
"updated_at": "2022-09-04T14:38:07.477500Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.945104 0.037206 -0.052205\n2.391213 4.328783 -0.061798\n2.298611 1.386172 7.994706\nLi Fe P O\n2 2 2 8\ndirect\n0.440663 0.571101 0.494529 Li\n0.073098 0.938616 0.994568 Li\n0.810915 0.684060 0.750714 Fe\n0.186031 0.308916 0.250687 Fe\n0.433484 0.317171 0.873802 P\n0.819134 0.931474 0.373803 P\n0.765401 0.036105 0.849274 O\n0.467102 0.594666 0.904799 O\n0.278831 0.414554 0.716443 O\n0.734161 0.710336 0.524243 O\n0.538085 0.263409 0.349256 O\n0.096701 0.965054 0.404741 O\n0.916401 0.776797 0.216467 O\n0.212281 0.232211 0.024205 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.060478453751701,
"density_atomic": 0.08178028758788695,
"volume": 171.1903982356946,
"volume_molar": 7.363804820970061,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-87124",
"created_at": "2022-09-04T14:36:06.682613Z",
"updated_at": "2022-09-04T14:36:06.682630Z",
"structure_string": "Li1 Ge1 B1 O4\n1.0\n3.964605 0.000000 -2.166056\n-1.183421 3.783861 -2.166056\n0.007505 0.010210 4.725039\nLi Ge B O\n1 1 1 4\ndirect\n0.500001 0.500000 -0.000001 Li\n0.000000 0.000000 0.000000 Ge\n0.250000 0.750000 0.499999 B\n0.156612 0.693048 0.734668 O\n0.578057 0.041622 0.734669 O\n0.958379 0.843387 0.265330 O\n0.306952 0.421943 0.265330 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "B-Ge-Li-O",
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"density_atomic": 0.09851093398050748,
"volume": 71.05810205174892,
"volume_molar": 6.113169895629668,
"formula_full": "Li1 Ge1 B1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-47766",
"created_at": "2022-09-04T14:38:07.012313Z",
"updated_at": "2022-09-04T14:38:07.012337Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n5.655344 0.000000 -0.000000\n0.000000 5.655344 0.000000\n-0.000000 0.000000 7.984505\nLi Cr Si O\n4 4 4 16\ndirect\n0.000000 0.221540 0.000000 Li\n0.000000 0.778459 0.500000 Li\n0.221540 0.000000 0.250000 Li\n0.778459 0.000000 0.750000 Li\n0.234763 0.500000 0.250000 Cr\n0.500000 0.234763 0.000000 Cr\n0.500000 0.765237 0.500000 Cr\n0.765237 0.500000 0.750000 Cr\n0.745088 0.745088 0.125000 Si\n0.745088 0.254911 0.375000 Si\n0.254911 0.745088 0.875001 Si\n0.254911 0.254911 0.625000 Si\n0.739681 0.987198 0.010343 O\n0.739681 0.012802 0.489657 O\n0.739933 0.503332 0.999575 O\n0.739933 0.496667 0.500426 O\n0.496667 0.739933 0.749575 O\n0.496667 0.260066 0.750426 O\n0.503332 0.739933 0.250426 O\n0.987198 0.739681 0.239657 O\n0.260066 0.503332 0.000425 O\n0.260066 0.496667 0.499575 O\n0.260319 0.012802 0.510343 O\n0.260319 0.987198 0.989658 O\n0.012802 0.260319 0.739658 O\n0.987198 0.260319 0.260343 O\n0.503332 0.260066 0.249575 O\n0.012802 0.739681 0.760343 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.9280596891798143,
"density_atomic": 0.10964579479479054,
"volume": 255.36775078701265,
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"formula_full": "Li4 Cr4 Si4 O16",
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{
"id": "jvasp-91261",
"created_at": "2022-09-04T14:35:49.776405Z",
"updated_at": "2022-09-04T14:35:49.776425Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.743638 0.000000 0.000000\n-0.000000 6.109250 0.000000\n0.000000 0.000000 10.444246\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.500000 Li\n0.469965 0.750001 0.218985 Mn\n0.030034 0.750001 0.718986 Mn\n0.969966 0.250000 0.281014 Mn\n0.530035 0.250000 0.781015 Mn\n0.088449 0.250000 0.590923 P\n0.411550 0.250000 0.090924 P\n0.911551 0.750001 0.409077 P\n0.588450 0.750001 0.909076 P\n0.278363 0.047817 0.160972 O\n0.734905 0.250000 0.093836 O\n0.221638 0.452181 0.660972 O\n0.786254 0.750001 0.546623 O\n0.213746 0.250000 0.453378 O\n0.286255 0.250000 0.953378 O\n0.713746 0.750001 0.046623 O\n0.234903 0.750001 0.406165 O\n0.721637 0.952182 0.839028 O\n0.721637 0.547818 0.839028 O\n0.265096 0.750001 0.906164 O\n0.221638 0.047817 0.660972 O\n0.278363 0.452181 0.160972 O\n0.778362 0.547818 0.339028 O\n0.778362 0.952182 0.339028 O\n0.765097 0.250000 0.593837 O\n",
"nsites": 28,
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"density_atomic": 0.09250847079390186,
"volume": 302.67498489279706,
"volume_molar": 6.5098262984117765,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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"spacegroup": 62
},
{
"id": "jvasp-47823",
"created_at": "2022-09-04T14:36:44.285380Z",
"updated_at": "2022-09-04T14:36:44.285390Z",
"structure_string": "Li3 Fe3 Si3 O12\n1.0\n2.690915 -4.660802 -0.000000\n2.690915 4.660802 0.000000\n-0.000000 -0.000000 12.099466\nLi Fe Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n0.000001 0.500000 0.833333 Fe\n0.500001 0.500001 0.166667 Fe\n0.500000 0.000001 0.500000 Fe\n0.000001 0.500000 0.333333 Si\n0.500001 0.500001 0.666667 Si\n0.500000 0.000001 0.000000 Si\n0.815008 0.605752 0.258763 O\n0.790746 0.605752 0.741237 O\n0.394249 0.184993 0.074570 O\n0.394249 0.209256 0.592096 O\n0.605752 0.790746 0.592096 O\n0.209256 0.815008 0.925431 O\n0.209256 0.394249 0.741237 O\n0.184993 0.394249 0.258763 O\n0.790746 0.184994 0.925431 O\n0.184994 0.790746 0.407904 O\n0.605752 0.815008 0.074570 O\n0.815008 0.209256 0.407904 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 2.542016085033479,
"density_atomic": 0.06919304805466162,
"volume": 303.49869806877524,
"volume_molar": 8.703389905937641,
"formula_full": "Li3 Fe3 Si3 O12",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 181
},
{
"id": "jvasp-116863",
"created_at": "2022-09-04T14:38:46.068910Z",
"updated_at": "2022-09-04T14:38:46.068938Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.323422 0.000013 -0.000004\n-0.000042 14.385734 0.000054\n0.000003 -0.000013 4.687462\nLi Co P O\n4 4 4 16\ndirect\n0.999998 0.249114 0.750001 Li\n0.000001 0.750885 0.249999 Li\n0.499999 0.250885 0.250000 Li\n0.500000 0.749114 0.750000 Li\n0.000001 0.054458 0.249998 Co\n-0.000000 0.945542 0.749999 Co\n0.499999 0.554458 0.249999 Co\n0.500000 0.445542 0.750000 Co\n0.500001 0.884697 0.249999 P\n0.499999 0.115303 0.750000 P\n0.000001 0.615303 0.749999 P\n-0.000001 0.384698 0.250000 P\n0.733181 0.947031 0.416746 O\n0.733179 0.052968 0.916746 O\n0.766818 0.447031 0.416747 O\n0.766819 0.552968 0.916746 O\n0.689681 0.826755 0.034309 O\n0.689678 0.173244 0.534311 O\n0.310320 0.826755 0.465690 O\n0.189680 0.673243 0.965690 O\n0.233180 0.552968 0.583253 O\n0.233180 0.447031 0.083253 O\n0.266819 0.947031 0.083252 O\n0.266819 0.052968 0.583254 O\n0.810319 0.326756 0.034310 O\n0.189679 0.326756 0.465691 O\n0.310319 0.173243 0.965691 O\n0.810321 0.673244 0.534310 O\n",
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"elements": [
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],
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"density_atomic": 0.09604187220237134,
"volume": 291.539506237454,
"volume_molar": 6.270328370224451,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
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{
"id": "jvasp-88284",
"created_at": "2022-09-04T14:36:10.280431Z",
"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.003751229879091,
"density_atomic": 0.0809268519150431,
"volume": 345.99146435838577,
"volume_molar": 7.441461786159722,
"formula_full": "Ca4 Mg4 Si4 O16",
"formula_reduced": "CaMgSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.4170902957142857,
"spacegroup": 62
}
]
}