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{
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{
"id": "jvasp-120735",
"created_at": "2022-09-04T14:38:53.202949Z",
"updated_at": "2022-09-04T14:38:53.202976Z",
"structure_string": "P2 H2 Pb2 O8\n1.0\n6.641227 -0.000000 0.000000\n0.000000 4.662531 0.512688\n-0.000000 -0.052660 5.796091\nP H Pb O\n2 2 2 8\ndirect\n0.792454 0.488581 0.247404 P\n0.207547 0.488581 0.747404 P\n0.475996 0.514084 0.984268 H\n0.524004 0.514084 0.484268 H\n0.206580 -0.000431 0.269493 Pb\n0.793420 -0.000431 0.769493 Pb\n0.656801 0.359526 0.067973 O\n0.650862 0.632992 0.426835 O\n0.349138 0.632992 0.926835 O\n0.343199 0.359526 0.567973 O\n0.918393 0.254929 0.387098 O\n0.922966 0.734017 0.131728 O\n0.077035 0.734017 0.631728 O\n0.081607 0.254929 0.887098 O\n",
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{
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"created_at": "2022-09-04T14:38:26.150954Z",
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.759046 -0.000000 0.000000\n0.000000 6.100465 0.000000\n-0.000000 -0.000000 10.029642\nLi Fe Si O\n4 4 4 16\ndirect\n0.961682 0.002069 0.030960 Li\n0.038319 0.502069 0.469040 Li\n0.538320 0.997930 0.530960 Li\n0.461681 0.497930 0.969040 Li\n0.499925 0.751547 0.249789 Fe\n0.500076 0.251547 0.250211 Fe\n0.000076 0.248452 0.749789 Fe\n0.999925 0.748452 0.750211 Fe\n0.415299 0.998402 0.842146 Si\n0.584702 0.498402 0.657853 Si\n0.084701 0.001597 0.342147 Si\n0.915300 0.501597 0.157853 Si\n0.756430 0.998684 0.840936 O\n0.742328 0.498496 0.810474 O\n0.257673 0.998496 0.689525 O\n0.243571 0.498684 0.659063 O\n0.736116 0.721161 0.598783 O\n0.735498 0.275217 0.599081 O\n0.235498 0.224782 0.400918 O\n0.763885 0.278838 0.098783 O\n0.743572 0.001315 0.340936 O\n0.757673 0.501503 0.310475 O\n0.242328 0.001503 0.189525 O\n0.256429 0.501315 0.159063 O\n0.263884 0.221161 0.901216 O\n0.764503 0.724782 0.099081 O\n0.236116 0.778838 0.401217 O\n0.264503 0.775217 0.900918 O\n",
"nsites": 28,
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},
{
"id": "jvasp-40686",
"created_at": "2022-09-04T14:38:00.856572Z",
"updated_at": "2022-09-04T14:38:00.856603Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.966677 0.000000 0.000000\n0.000000 6.057352 0.000000\n0.000000 0.000000 11.024893\nLi Fe Si O\n4 4 4 16\ndirect\n0.755735 0.991102 0.167958 Li\n0.255734 0.491102 0.332042 Li\n0.755735 0.508897 0.667958 Li\n0.255734 0.008898 0.832042 Li\n0.255822 0.740829 0.082699 Fe\n0.755822 0.240830 0.417301 Fe\n0.255822 0.759170 0.582699 Fe\n0.755822 0.259170 0.917301 Fe\n0.751305 0.757666 0.913733 Si\n0.251304 0.257666 0.586266 Si\n0.751305 0.742333 0.413733 Si\n0.251304 0.242334 0.086266 Si\n0.832696 0.531787 0.838931 O\n0.858774 0.984406 0.845369 O\n0.358773 0.484406 0.654630 O\n0.332696 0.031787 0.661068 O\n0.920611 0.269797 0.571102 O\n0.882702 0.745962 0.552181 O\n0.382702 0.254038 0.447818 O\n0.920611 0.230202 0.071102 O\n0.832696 0.968212 0.338931 O\n0.858774 0.515594 0.345370 O\n0.358773 0.015594 0.154630 O\n0.332696 0.468213 0.161069 O\n0.420611 0.769797 0.928897 O\n0.882702 0.754037 0.052182 O\n0.420611 0.730202 0.428898 O\n0.382702 0.245962 0.947818 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08441797284908616,
"volume": 331.6829231383647,
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"formula_full": "Li4 Fe4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-44754",
"created_at": "2022-09-04T14:38:07.730717Z",
"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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"density": 4.51665921761055,
"density_atomic": 0.10051580848721306,
"volume": 139.2815738211068,
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"formula_full": "Li2 Mn2 Cu2 O8",
"formula_reduced": "LiMnCuO4",
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"spacegroup": 74
},
{
"id": "jvasp-100343",
"created_at": "2022-09-04T14:36:38.470859Z",
"updated_at": "2022-09-04T14:36:38.470869Z",
"structure_string": "Sr1 Nd1 Al1 O4\n1.0\n3.612935 0.005783 -5.719809\n-0.297677 3.600655 -5.719809\n-0.005316 -0.005783 6.765314\nSr Nd Al O\n1 1 1 4\ndirect\n0.643772 0.643774 -0.000001 Sr\n0.359447 0.359448 -0.000001 Nd\n0.004276 0.004276 -0.000000 Al\n0.838927 0.838929 -0.000001 O\n0.165409 0.165409 -0.000000 O\n0.994080 0.494082 0.499998 O\n0.494080 0.994083 0.499999 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.107029714958324,
"density_atomic": 0.07974254743005617,
"volume": 87.78249787091194,
"volume_molar": 7.551979406329029,
"formula_full": "Sr1 Nd1 Al1 O4",
"formula_reduced": "SrNdAlO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5326949442857143,
"spacegroup": 107
},
{
"id": "jvasp-44767",
"created_at": "2022-09-04T14:38:07.740561Z",
"updated_at": "2022-09-04T14:38:07.740588Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.839708 -0.239325 -0.090237\n0.207213 5.840936 0.090237\n-3.007133 -2.818431 4.145023\nLi V Fe O\n2 2 2 8\ndirect\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.500001 0.000000 Li\n0.376928 0.626928 0.750000 V\n0.623072 0.373072 0.250000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000001 0.499999 Fe\n0.253576 0.255769 0.502193 O\n0.261916 0.752920 0.508997 O\n0.743923 0.752920 0.991002 O\n0.746424 0.248617 0.002193 O\n0.253575 0.751382 -0.002193 O\n0.256077 0.247080 0.008997 O\n0.738084 0.247080 0.491002 O\n0.746424 0.744231 0.497806 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.168132996521929,
"density_atomic": 0.09886481163375929,
"volume": 141.60751200196927,
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"formula_full": "Li2 V2 Fe2 O8",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-99558",
"created_at": "2022-09-04T14:36:38.222650Z",
"updated_at": "2022-09-04T14:36:38.222673Z",
"structure_string": "Ca1 Nd1 Cr1 O4\n1.0\n3.677351 0.025698 -5.491796\n-0.318344 3.663636 -5.491796\n-0.023397 -0.025698 6.609250\nCa Nd Cr O\n1 1 1 4\ndirect\n0.641828 0.641829 0.000000 Ca\n0.359681 0.359681 0.000000 Nd\n0.006911 0.006911 0.000000 Cr\n0.995719 0.495720 0.499999 O\n0.495720 0.995720 0.500000 O\n0.830597 0.830598 0.000001 O\n0.169544 0.169544 0.000000 O\n",
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],
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"density": 5.662621814983701,
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"volume": 88.0656782986359,
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"formula_full": "Ca1 Nd1 Cr1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-122506",
"created_at": "2022-09-04T14:38:54.202940Z",
"updated_at": "2022-09-04T14:38:54.202966Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.892397 -0.000000 0.000000\n0.000000 5.911706 0.000000\n-0.000000 -0.000000 10.308754\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993472 0.249999 0.270694 Ni\n0.506529 0.249999 0.770693 Ni\n0.006529 0.750001 0.729305 Ni\n0.493471 0.750001 0.229306 Ni\n0.562403 0.750001 0.906641 As\n0.937597 0.750001 0.406640 As\n0.437598 0.249999 0.093359 As\n0.062403 0.249999 0.593359 As\n0.270461 0.476212 0.169328 O\n0.770462 0.523788 0.330672 O\n0.270461 0.023788 0.169328 O\n0.770462 0.976213 0.330672 O\n0.729539 0.523788 0.830671 O\n0.229539 0.476212 0.669328 O\n0.792070 0.750001 0.559858 O\n0.212832 0.750001 0.905720 O\n0.292070 0.249999 0.940141 O\n0.707931 0.750001 0.059858 O\n0.287168 0.750001 0.405720 O\n0.712835 0.249999 0.594280 O\n0.229539 0.023788 0.669328 O\n0.787167 0.249999 0.094280 O\n0.207930 0.249999 0.440142 O\n0.729539 0.976213 0.830671 O\n",
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},
{
"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,
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"elements": [
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"formula_full": "Li2 Fe2 P2 O8",
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"spacegroup": 9
},
{
"id": "jvasp-40981",
"created_at": "2022-09-04T14:37:53.980376Z",
"updated_at": "2022-09-04T14:37:53.980399Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.788244 -0.000000 0.000000\n-0.000000 5.866226 0.000000\n0.000000 0.000000 10.123990\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.990234 0.250000 0.726231 Fe\n0.509765 0.250000 0.226231 Fe\n0.490234 0.750000 0.773769 Fe\n0.009766 0.750000 0.273769 Fe\n0.059366 0.250000 0.407104 Si\n0.440633 0.250000 0.907104 Si\n0.559366 0.750000 0.092896 Si\n0.940633 0.750000 0.592896 Si\n0.215764 0.033470 0.329936 O\n0.215764 0.466530 0.329936 O\n0.284235 0.033470 0.829936 O\n0.284235 0.466530 0.829936 O\n0.279288 0.750000 0.600085 O\n0.810111 0.750000 0.442458 O\n0.189888 0.250000 0.557542 O\n0.779287 0.250000 0.899915 O\n0.784235 0.533470 0.670064 O\n0.784235 0.966531 0.670064 O\n0.715764 0.533470 0.170064 O\n0.715764 0.966531 0.170064 O\n0.220712 0.750000 0.100085 O\n0.310112 0.250000 0.057542 O\n0.720712 0.250000 0.399915 O\n0.689888 0.750000 0.942458 O\n",
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"volume": 284.37195984167136,
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"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-112387",
"created_at": "2022-09-04T14:38:40.202107Z",
"updated_at": "2022-09-04T14:38:40.202135Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.455736 -0.000000 0.000000\n0.000000 11.201095 0.000000\n0.000000 -0.000000 12.860619\nTi Cr Ag S\n4 4 4 16\ndirect\n-0.000000 0.800454 0.115571 Ti\n0.500001 0.199546 0.615571 Ti\n-0.000000 0.822768 0.588812 Ti\n0.500001 0.177232 0.088812 Ti\n0.500001 0.691685 0.888725 Cr\n-0.000000 0.308315 0.388725 Cr\n0.500001 0.663112 0.409293 Cr\n-0.000000 0.336887 0.909293 Cr\n0.500001 0.005082 0.818312 Ag\n-0.000000 0.498645 0.187008 Ag\n0.000000 -0.005082 0.318312 Ag\n0.500001 0.501354 0.687008 Ag\n0.500001 0.950965 0.146080 S\n-0.000000 0.548131 0.848706 S\n-0.000000 0.130308 0.962210 S\n0.500001 0.377466 0.032353 S\n0.500001 0.869691 0.462210 S\n-0.000000 0.622533 0.532353 S\n0.500001 0.164856 0.428742 S\n0.500001 0.784895 0.714826 S\n-0.000000 0.835144 0.928742 S\n0.500001 0.656138 0.069157 S\n-0.000000 0.215104 0.214826 S\n0.500001 0.285275 0.790205 S\n0.500001 0.451869 0.348706 S\n-0.000000 0.714724 0.290205 S\n-0.000000 0.343861 0.569157 S\n-0.000000 0.049035 0.646080 S\n",
"nsites": 28,
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],
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"density": 4.483056483339446,
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"volume": 497.8091904584872,
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"formula_full": "Ti4 Cr4 Ag4 S16",
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},
{
"id": "jvasp-111982",
"created_at": "2022-09-04T14:38:53.754326Z",
"updated_at": "2022-09-04T14:38:53.754352Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n6.256732 0.000020 -0.000035\n0.000021 6.122209 -0.000025\n-0.000051 -0.000033 8.991886\nLi Mn Sb O\n4 4 4 16\ndirect\n0.000000 0.250000 0.102130 Li\n0.500000 0.750000 0.602130 Li\n-0.000001 0.750000 0.897870 Li\n0.499999 0.250000 0.397869 Li\n0.500000 0.000001 0.000000 Mn\n0.000001 0.000001 0.499999 Mn\n0.000001 0.500001 0.500001 Mn\n0.500000 0.500001 -0.000002 Mn\n0.250001 0.250000 0.749999 Sb\n0.749999 0.749999 0.249998 Sb\n0.749999 0.250000 0.750001 Sb\n0.250000 0.749999 0.250000 Sb\n0.269463 0.750001 0.027391 O\n0.769463 0.250001 0.527391 O\n0.269465 0.250001 0.972609 O\n0.769465 0.750000 0.472608 O\n0.730536 0.250000 0.972608 O\n0.230536 0.749999 0.472608 O\n0.499998 0.975162 0.251169 O\n0.500002 0.024837 0.748831 O\n0.500002 0.524838 0.251170 O\n0.000003 0.024838 0.751171 O\n0.499997 0.475162 0.748829 O\n-0.000003 0.975161 0.248829 O\n0.230534 0.250001 0.527392 O\n0.000002 0.524837 0.248830 O\n-0.000002 0.475163 0.751170 O\n0.730534 0.750000 0.027392 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn4 Sb4 O16",
"formula_reduced": "LiMnSbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.398678191625616,
"spacegroup": 74
}
]
}