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{
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{
"id": "jvasp-88825",
"created_at": "2022-09-04T14:35:44.735847Z",
"updated_at": "2022-09-04T14:35:44.735879Z",
"structure_string": "Rb4 H4 Se4 O16\n1.0\n12.917694 0.000000 0.000000\n0.000000 4.605837 0.000000\n0.000000 0.000000 7.478999\nRb H Se O\n4 4 4 16\ndirect\n0.877846 0.817838 0.452278 Rb\n0.622154 0.182162 0.952278 Rb\n0.377846 0.682163 0.547722 Rb\n0.122154 0.317838 0.047722 Rb\n0.886211 0.272730 0.825492 H\n0.613788 0.727270 0.325492 H\n0.386211 0.227270 0.174508 H\n0.113788 0.772730 0.674508 H\n0.124891 0.226068 0.535870 Se\n0.375109 0.773933 0.035870 Se\n0.624891 0.273932 0.464130 Se\n0.875109 0.726068 0.964130 Se\n0.571354 0.536364 0.318170 O\n0.928645 0.463637 0.818170 O\n0.172508 0.481005 0.672157 O\n0.327492 0.518995 0.172157 O\n0.672508 0.018995 0.327843 O\n0.827492 0.981006 0.827843 O\n0.025945 0.341999 0.416305 O\n0.716389 0.429301 0.583780 O\n0.525944 0.158001 0.583696 O\n0.974055 0.841999 0.083696 O\n0.216389 0.070699 0.416220 O\n0.283611 0.929301 0.916220 O\n0.428646 0.036364 0.181830 O\n0.783611 0.570700 0.083780 O\n0.474055 0.658002 0.916305 O\n0.071354 0.963637 0.681830 O\n",
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{
"id": "jvasp-112600",
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"structure_string": "Ca4 Y4 B4 O16\n1.0\n3.574511 -0.000000 0.000000\n0.000000 9.641301 0.000000\n-0.000000 -0.000000 10.471758\nCa Y B O\n4 4 4 16\ndirect\n0.250000 0.669042 0.083501 Ca\n0.750000 0.330958 0.916499 Ca\n0.750000 0.169042 0.416499 Ca\n0.250000 0.830958 0.583501 Ca\n0.250000 0.087455 0.112453 Y\n0.750000 0.912545 0.887547 Y\n0.750000 0.587455 0.387547 Y\n0.250000 0.412545 0.612454 Y\n0.250000 0.131154 0.699908 B\n0.750000 0.868846 0.300092 B\n0.750000 0.631154 0.800092 B\n0.250000 0.368846 0.199908 B\n0.750000 0.385245 0.492590 O\n0.250000 0.614755 0.507410 O\n0.250000 0.147543 0.567203 O\n0.750000 0.852457 0.432797 O\n0.750000 0.647543 0.932797 O\n0.250000 0.352457 0.067203 O\n0.250000 0.250043 0.775840 O\n0.750000 0.498985 0.748050 O\n0.750000 0.750043 0.724160 O\n0.250000 0.249957 0.275840 O\n0.250000 0.998985 0.751950 O\n0.750000 0.001015 0.248050 O\n0.750000 0.114755 0.992590 O\n0.250000 0.501015 0.251950 O\n0.750000 0.749957 0.224160 O\n0.250000 0.885245 0.007410 O\n",
"nsites": 28,
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],
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"density_atomic": 0.07758649887357746,
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"formula_full": "Ca4 Y4 B4 O16",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-42802",
"created_at": "2022-09-04T14:36:01.660938Z",
"updated_at": "2022-09-04T14:36:01.660966Z",
"structure_string": "Li2 Nb2 V2 O8\n1.0\n6.078838 0.000000 0.000000\n3.039419 5.217581 0.035598\n3.039419 1.772755 4.907317\nLi Nb V O\n2 2 2 8\ndirect\n0.122806 0.127194 0.127194 Li\n0.877195 0.872804 0.872807 Li\n0.000000 0.499999 0.500001 Nb\n0.500000 0.499999 0.500001 Nb\n0.500000 -0.000001 0.500000 V\n0.500000 0.500000 0.000000 V\n0.259570 0.260501 0.260502 O\n0.260248 0.249636 0.729868 O\n0.260248 0.729867 0.249638 O\n0.719428 0.260501 0.260502 O\n0.280573 0.739497 0.739499 O\n0.739753 0.750362 0.270133 O\n0.739753 0.270131 0.750363 O\n0.740431 0.739497 0.739499 O\n",
"nsites": 14,
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],
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"density": 4.594347814689861,
"density_atomic": 0.0901707894976234,
"volume": 155.2609229441092,
"volume_molar": 6.6785938035495676,
"formula_full": "Li2 Nb2 V2 O8",
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{
"id": "jvasp-40683",
"created_at": "2022-09-04T14:38:06.108048Z",
"updated_at": "2022-09-04T14:38:06.108080Z",
"structure_string": "Li3 Mn3 P3 O12\n1.0\n2.628424 -4.552564 -0.000000\n2.628424 4.552564 0.000000\n-0.000000 -0.000000 13.220785\nLi Mn P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.499999 0.499999 0.333333 Mn\n-0.000000 0.499999 0.666667 Mn\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.499999 0.833333 P\n-0.000000 0.499999 0.166667 P\n0.499999 -0.000000 0.500000 P\n0.181049 0.403533 0.232257 O\n0.222484 0.403533 0.767743 O\n0.181049 0.777515 0.101076 O\n0.222484 0.818950 0.565590 O\n0.818950 0.222484 0.101076 O\n0.403533 0.181049 0.434410 O\n0.818949 0.596466 0.232257 O\n0.777515 0.596466 0.767743 O\n0.596466 0.777515 0.898924 O\n0.403533 0.222484 0.898924 O\n0.777515 0.181049 0.565590 O\n0.596466 0.818949 0.434410 O\n",
"nsites": 21,
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"formula_full": "Li3 Mn3 P3 O12",
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},
{
"id": "jvasp-97982",
"created_at": "2022-09-04T14:36:19.516454Z",
"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.035146568498011205,
"volume": 1593.3276673416583,
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"formula_full": "Ba8 Cd8 Sn8 S32",
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"spacegroup": 43
},
{
"id": "jvasp-97333",
"created_at": "2022-09-04T14:36:07.104924Z",
"updated_at": "2022-09-04T14:36:07.104948Z",
"structure_string": "K4 Ba4 P4 S16\n1.0\n6.695719 -0.000000 0.000000\n0.000000 9.907851 0.000000\n0.000000 0.000000 11.697611\nK Ba P S\n4 4 4 16\ndirect\n0.250000 0.333820 0.108642 K\n0.750000 0.666180 0.891358 K\n0.750000 0.833820 0.391358 K\n0.250000 0.166180 0.608642 K\n0.250000 0.887723 0.144696 Ba\n0.750000 0.387723 0.355304 Ba\n0.250000 0.612276 0.644696 Ba\n0.750000 0.112277 0.855304 Ba\n0.750000 0.103033 0.182133 P\n0.250000 0.603033 0.317867 P\n0.750000 0.396967 0.682133 P\n0.250000 0.896967 0.817867 P\n0.250000 0.427423 0.414805 S\n0.498792 0.607990 0.215301 S\n0.998792 0.392010 0.784699 S\n0.501208 0.107990 0.284699 S\n0.501208 0.392010 0.784699 S\n0.250000 0.072577 0.914805 S\n0.001208 0.607990 0.215301 S\n0.998792 0.107990 0.284699 S\n0.250000 0.722932 0.915580 S\n0.750000 0.277068 0.084420 S\n0.001208 0.892010 0.715301 S\n0.250000 0.777068 0.415580 S\n0.750000 0.572577 0.585195 S\n0.750000 0.927423 0.085195 S\n0.498792 0.892010 0.715301 S\n0.750000 0.222932 0.584420 S\n",
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"elements": [
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],
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"formula_full": "K4 Ba4 P4 S16",
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"spacegroup": 62
},
{
"id": "jvasp-110996",
"created_at": "2022-09-04T14:38:36.166039Z",
"updated_at": "2022-09-04T14:38:36.166078Z",
"structure_string": "Sr1 Nd1 V1 O4\n1.0\n3.704468 0.006470 -5.724499\n-0.317714 3.690824 -5.724499\n-0.005927 -0.006470 6.818573\nSr Nd V O\n1 1 1 4\ndirect\n0.643896 0.643895 0.000000 Sr\n0.359069 0.359068 0.000000 Nd\n0.002097 0.002097 0.000000 V\n0.993290 0.493289 0.500000 O\n0.493290 0.993288 0.499999 O\n0.835549 0.835547 0.000000 O\n0.172813 0.172813 0.000000 O\n",
"nsites": 7,
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],
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"density_atomic": 0.07529533582209433,
"volume": 92.9672458934163,
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},
{
"id": "jvasp-122514",
"created_at": "2022-09-04T14:38:54.266052Z",
"updated_at": "2022-09-04T14:38:54.266081Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n12.328053 0.000000 0.000000\n-0.000000 4.810471 2.045614\n-0.000000 -0.005842 6.699575\nTb Mo O F\n4 4 16 4\ndirect\n0.551286 0.638501 0.699983 Tb\n0.448713 0.361500 0.300015 Tb\n0.948713 0.638501 0.199984 Tb\n0.051286 0.361500 0.800015 Tb\n0.143964 0.075747 0.371464 Mo\n0.356036 0.075747 0.871464 Mo\n0.856036 0.924253 0.628534 Mo\n0.643964 0.924253 0.128535 Mo\n0.434209 0.306224 0.961694 O\n0.654838 0.238979 0.907319 O\n0.277016 0.189770 0.293349 O\n0.934209 0.693777 0.538305 O\n0.930450 0.995162 0.835771 O\n0.569550 0.995162 0.335771 O\n0.845162 0.238979 0.407319 O\n0.565791 0.693777 0.038305 O\n0.722984 0.810231 0.706649 O\n0.154838 0.761021 0.592679 O\n0.222984 0.189770 0.793349 O\n0.777016 0.810230 0.206650 O\n0.065791 0.306223 0.461694 O\n0.345162 0.761021 0.092680 O\n0.430450 0.004839 0.664227 O\n0.069550 0.004838 0.164227 O\n0.900076 0.449995 0.964751 F\n0.400076 0.550005 0.535247 F\n0.099924 0.550005 0.035248 F\n0.599923 0.449995 0.464751 F\n",
"nsites": 28,
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],
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},
{
"id": "jvasp-60812",
"created_at": "2022-09-04T14:36:19.171332Z",
"updated_at": "2022-09-04T14:36:19.171357Z",
"structure_string": "Li6 Al6 Ge6 O24\n1.0\n5.053547 -6.929536 0.002499\n5.053547 6.929537 0.002500\n-4.452012 -0.000001 7.330512\nLi Al Ge O\n6 6 6 24\ndirect\n0.237752 0.073147 0.468745 Li\n0.762249 0.926853 0.531255 Li\n0.926853 0.531255 0.762248 Li\n0.531255 0.762249 0.926853 Li\n0.073147 0.468746 0.237752 Li\n0.468746 0.237752 0.073147 Li\n0.791457 0.564032 0.385413 Al\n0.385413 0.791457 0.564032 Al\n0.564032 0.385413 0.791456 Al\n0.208544 0.435969 0.614587 Al\n0.614587 0.208544 0.435968 Al\n0.435969 0.614587 0.208544 Al\n0.134510 0.893585 0.720368 Ge\n0.720369 0.134510 0.893584 Ge\n0.279632 0.865491 0.106416 Ge\n0.865491 0.106416 0.279631 Ge\n0.893585 0.720369 0.134510 Ge\n0.106416 0.279632 0.865490 Ge\n0.653271 0.335213 0.314327 O\n0.044887 0.326790 0.377399 O\n0.673211 0.622602 0.955113 O\n0.622602 0.955113 0.673210 O\n0.955113 0.673211 0.622601 O\n0.664788 0.685673 0.346729 O\n0.685673 0.346729 0.664787 O\n0.346729 0.664788 0.685673 O\n0.335213 0.314327 0.653271 O\n0.314327 0.653271 0.335212 O\n0.022955 0.042576 0.717498 O\n0.260097 0.923535 0.595391 O\n0.717499 0.022955 0.042576 O\n0.977046 0.957425 0.282502 O\n0.957425 0.282502 0.977045 O\n0.282502 0.977046 0.957424 O\n0.739904 0.076466 0.404609 O\n0.076466 0.404610 0.739904 O\n0.404610 0.739904 0.076466 O\n0.377399 0.044887 0.326790 O\n0.923535 0.595391 0.260096 O\n0.595391 0.260097 0.923534 O\n0.042576 0.717499 0.022955 O\n0.326790 0.377399 0.044887 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 3.308892450526412,
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"volume": 513.5647850475518,
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"formula_full": "Li6 Al6 Ge6 O24",
"formula_reduced": "LiAlGeO4",
"formula_anonymous": "ABCD4",
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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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],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.775485203630009,
"density_atomic": 0.08129269750220885,
"volume": 344.43438168894806,
"volume_molar": 7.407972603980042,
"formula_full": "Li4 Mn4 Sb4 O16",
"formula_reduced": "LiMnSbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.398678191625616,
"spacegroup": 74
},
{
"id": "jvasp-44396",
"created_at": "2022-09-04T14:38:35.128150Z",
"updated_at": "2022-09-04T14:38:35.128183Z",
"structure_string": "Li4 Nb4 Fe4 O16\n1.0\n5.892526 -0.000000 0.000000\n0.000000 5.892526 0.000000\n-0.000000 -0.000000 8.480247\nLi Nb Fe O\n4 4 4 16\ndirect\n0.000000 0.241501 0.000000 Li\n0.000000 0.758499 0.500000 Li\n0.241501 0.000000 0.250000 Li\n0.758499 0.000000 0.750000 Li\n0.255822 0.255822 0.625000 Nb\n0.255822 0.744178 0.875000 Nb\n0.744178 0.255822 0.375000 Nb\n0.744178 0.744178 0.125000 Nb\n0.750759 0.500000 0.750000 Fe\n0.500000 0.750759 0.500000 Fe\n0.500000 0.249242 0.000000 Fe\n0.249242 0.500000 0.250000 Fe\n0.734354 0.984472 0.494908 O\n0.734354 0.015528 0.005092 O\n0.734685 0.490543 0.981100 O\n0.734685 0.509458 0.518900 O\n0.509458 0.734685 0.731100 O\n0.509458 0.265316 0.768900 O\n0.490543 0.734685 0.268900 O\n0.015528 0.734354 0.244908 O\n0.265316 0.509458 0.481100 O\n0.265316 0.490543 0.018900 O\n0.265647 0.984472 0.505092 O\n0.265647 0.015528 -0.005092 O\n0.984472 0.265647 0.744908 O\n0.015528 0.265647 0.255092 O\n0.490543 0.265316 0.231100 O\n0.984472 0.734354 0.755092 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.955732103089847,
"density_atomic": 0.09509255457522443,
"volume": 294.4499716626097,
"volume_molar": 6.332925629036596,
"formula_full": "Li4 Nb4 Fe4 O16",
"formula_reduced": "LiNbFeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.841816985714286,
"spacegroup": 95
},
{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Pr",
"Si",
"Se"
],
"chemical_system": "K-Pr-Se-Si",
"density": 4.302902676732136,
"density_atomic": 0.03462071216257699,
"volume": 404.38220722487614,
"volume_molar": 17.394618376769234,
"formula_full": "K2 Pr2 Si2 Se8",
"formula_reduced": "KPrSiSe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.3594657023809529,
"spacegroup": 4
}
]
}