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{
"id": "jvasp-57345",
"created_at": "2022-09-04T14:37:42.692668Z",
"updated_at": "2022-09-04T14:37:42.692690Z",
"structure_string": "Dy2 Mo2 Cl2 O8\n1.0\n6.091449 0.001456 1.513380\n1.776958 5.826506 1.513380\n0.012407 0.009189 6.848161\nDy Mo Cl O\n2 2 2 8\ndirect\n0.778265 0.778266 0.108968 Dy\n0.221736 0.221736 0.891031 Dy\n0.362498 0.362498 0.269742 Mo\n0.637503 0.637504 0.730258 Mo\n0.009082 0.009081 0.237916 Cl\n0.990919 0.990920 0.762084 Cl\n0.490168 0.110308 0.153655 O\n0.110308 0.490168 0.153655 O\n0.294670 0.294670 0.536175 O\n0.889693 0.509833 0.846345 O\n0.705331 0.705332 0.463825 O\n0.509832 0.889693 0.846345 O\n0.542218 0.542219 0.201451 O\n0.457783 0.457783 0.798549 O\n",
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{
"id": "jvasp-97982",
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"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",
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{
"id": "jvasp-57348",
"created_at": "2022-09-04T14:37:42.751214Z",
"updated_at": "2022-09-04T14:37:42.751242Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.021542 0.005317 1.522380\n1.764637 5.757173 1.522379\n0.013555 0.010032 6.794449\nTm Mo Cl O\n2 2 2 8\ndirect\n0.221938 0.221937 0.890935 Tm\n0.778063 0.778063 0.109065 Tm\n0.637474 0.637473 0.730211 Mo\n0.362527 0.362527 0.269789 Mo\n0.008981 0.008981 0.236507 Cl\n0.991020 0.991019 0.763493 Cl\n0.295063 0.295063 0.538897 O\n0.704938 0.704937 0.461104 O\n0.491045 0.106349 0.154637 O\n0.544429 0.544429 0.198318 O\n0.893652 0.508955 0.845363 O\n0.106349 0.491045 0.154637 O\n0.455572 0.455571 0.801682 O\n0.508956 0.893651 0.845363 O\n",
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{
"id": "jvasp-57519",
"created_at": "2022-09-04T14:37:29.275519Z",
"updated_at": "2022-09-04T14:37:29.275529Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n4.953094 0.000000 0.000000\n0.000000 6.582106 0.000000\n0.000000 0.000000 10.059460\nLi Al Si O\n4 4 4 16\ndirect\n0.255991 0.988741 0.350979 Li\n0.755991 0.488741 0.149021 Li\n0.755991 0.011260 0.649021 Li\n0.255991 0.511260 0.850979 Li\n0.751718 0.510799 0.672681 Al\n0.251719 0.010799 0.827319 Al\n0.251719 0.489202 0.327319 Al\n0.751718 0.989202 0.172681 Al\n0.750801 0.726936 0.408780 Si\n0.750801 0.773065 0.908780 Si\n0.250802 0.226936 0.091220 Si\n0.250802 0.273064 0.591220 Si\n0.313116 0.226772 0.931167 O\n0.358325 0.061840 0.661339 O\n0.858325 0.938160 0.338661 O\n0.358325 0.438160 0.161339 O\n0.313116 0.273228 0.431167 O\n0.858325 0.561841 0.838661 O\n0.400324 0.461919 0.668712 O\n0.900323 0.961919 0.831288 O\n0.813116 0.726772 0.568833 O\n0.900323 0.538081 0.331288 O\n0.424122 0.710704 0.380177 O\n0.924122 0.289297 0.619823 O\n0.924122 0.210704 0.119823 O\n0.400324 0.038081 0.168712 O\n0.424122 0.789297 0.880177 O\n0.813116 0.773229 0.068833 O\n",
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"density_atomic": 0.08537720263733245,
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{
"id": "jvasp-10690",
"created_at": "2022-09-04T14:36:34.117716Z",
"updated_at": "2022-09-04T14:36:34.117735Z",
"structure_string": "Li2 Nd2 Ti2 O8\n1.0\n3.733115 -0.000000 0.000000\n-0.000000 3.733115 -0.000000\n0.000000 -0.000000 12.180060\nLi Nd Ti O\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500001 0.500001 0.500000 Li\n0.500001 0.000000 0.116619 Nd\n0.000000 0.500001 0.883381 Nd\n0.500001 0.000000 0.707249 Ti\n0.000000 0.500001 0.292751 Ti\n0.500001 0.000000 0.924344 O\n0.000000 0.500001 0.075656 O\n0.500001 0.000000 0.559599 O\n0.000000 0.500001 0.440401 O\n0.500001 0.500001 0.748641 O\n0.000000 0.000000 0.748641 O\n0.000000 0.000000 0.251358 O\n0.500001 0.500001 0.251358 O\n",
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"volume": 169.7431139761367,
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"formula_full": "Li2 Nd2 Ti2 O8",
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{
"id": "jvasp-57445",
"created_at": "2022-09-04T14:38:32.065194Z",
"updated_at": "2022-09-04T14:38:32.065223Z",
"structure_string": "Mn4 V4 Ag4 O16\n1.0\n5.377234 0.000000 0.000000\n-0.000000 6.757470 0.000000\n0.000000 0.000000 9.572377\nMn V Ag O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.978199 0.750000 0.678105 V\n0.478200 0.250000 0.821895 V\n0.021800 0.250000 0.321895 V\n0.521799 0.750000 0.178105 V\n0.503102 0.750000 0.847254 Ag\n0.003102 0.250000 0.652747 Ag\n0.496898 0.250000 0.152747 Ag\n0.996897 0.750000 0.347254 Ag\n0.684848 0.548338 0.113517 O\n0.184848 0.451662 0.386483 O\n0.684848 0.951662 0.113517 O\n0.184848 0.048338 0.386483 O\n0.315152 0.451662 0.886483 O\n0.815151 0.548338 0.613517 O\n0.211394 0.750000 0.116691 O\n0.437437 0.250000 0.635188 O\n0.788605 0.250000 0.883309 O\n0.288606 0.750000 0.616691 O\n0.562562 0.750000 0.364813 O\n0.062563 0.250000 0.135188 O\n0.815151 0.951662 0.613517 O\n0.937436 0.750000 0.864813 O\n0.711394 0.250000 0.383309 O\n0.315152 0.048338 0.886483 O\n",
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{
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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",
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"formula_full": "Ca4 Y4 B4 O16",
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{
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"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",
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"formula_full": "Li2 Fe2 P2 O8",
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{
"id": "jvasp-91395",
"created_at": "2022-09-04T14:36:19.717407Z",
"updated_at": "2022-09-04T14:36:19.717433Z",
"structure_string": "Fe4 Co4 B4 O16\n1.0\n2.941061 0.000000 0.000000\n-0.000000 8.895820 0.000000\n0.000000 0.000000 9.161925\nFe Co B O\n4 4 4 16\ndirect\n0.750000 0.380416 0.434372 Fe\n0.250000 0.619584 0.565627 Fe\n0.750000 0.880416 0.065627 Fe\n0.250000 0.119584 0.934372 Fe\n0.750000 0.388187 0.796248 Co\n0.250000 0.611813 0.203752 Co\n0.750000 0.888187 0.703751 Co\n0.250000 0.111813 0.296248 Co\n0.250000 0.157406 0.619872 B\n0.750000 0.842594 0.380127 B\n0.250000 0.657406 0.880127 B\n0.750000 0.342594 0.119873 B\n0.250000 0.509012 0.385882 O\n0.750000 0.490988 0.614118 O\n0.250000 0.232193 0.486985 O\n0.750000 0.767807 0.513014 O\n0.250000 0.732193 0.013015 O\n0.750000 0.267807 0.986985 O\n0.250000 0.239981 0.749688 O\n0.250000 0.504556 0.872573 O\n0.250000 0.739981 0.750311 O\n0.750000 0.260019 0.249688 O\n0.250000 0.004556 0.627426 O\n0.750000 0.995444 0.372574 O\n0.750000 0.990988 0.885881 O\n0.750000 0.495444 0.127426 O\n0.750000 0.760019 0.250312 O\n0.250000 0.009012 0.114118 O\n",
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{
"id": "jvasp-43476",
"created_at": "2022-09-04T14:37:13.314985Z",
"updated_at": "2022-09-04T14:37:13.315006Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.804602 0.000000 -0.000000\n-0.000000 5.804602 0.000000\n0.000000 -0.000000 9.655446\nLi Nb Cu O\n4 4 4 16\ndirect\n0.000000 0.240753 0.000000 Li\n0.000000 0.759247 0.500000 Li\n0.240753 0.000000 0.250000 Li\n0.759247 0.000000 0.750000 Li\n0.256541 0.256541 0.625000 Nb\n0.256541 0.743459 0.875000 Nb\n0.743459 0.256541 0.375000 Nb\n0.743459 0.743459 0.125000 Nb\n0.759242 0.500000 0.750000 Cu\n0.500000 0.759242 0.500000 Cu\n0.500000 0.240757 0.000000 Cu\n0.240757 0.500000 0.250000 Cu\n0.743386 0.994223 0.492104 O\n0.743386 0.005777 0.007897 O\n0.742455 0.481037 0.009855 O\n0.742455 0.518963 0.490145 O\n0.518963 0.742455 0.759856 O\n0.518963 0.257544 0.740145 O\n0.481037 0.742455 0.240145 O\n0.005777 0.743386 0.242103 O\n0.257544 0.518963 0.509855 O\n0.257544 0.481037 0.990145 O\n0.256613 0.994223 0.507897 O\n0.256613 0.005777 0.992104 O\n0.994223 0.256613 0.742104 O\n0.005777 0.256613 0.257897 O\n0.481037 0.257544 0.259855 O\n0.994223 0.743386 0.757897 O\n",
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"formula_full": "Li4 Nb4 Cu4 O16",
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{
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"created_at": "2022-09-04T14:36:04.814433Z",
"updated_at": "2022-09-04T14:36:04.814453Z",
"structure_string": "Li4 Sc4 Ge4 O16\n1.0\n5.005243 -0.000000 0.000000\n-0.000000 6.015771 0.000000\n0.000000 0.000000 10.716130\nLi Sc Ge O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.995838 0.750000 0.728967 Sc\n0.495838 0.250000 0.771033 Sc\n0.004162 0.250000 0.271033 Sc\n0.504162 0.750000 0.228967 Sc\n0.949863 0.750000 0.411241 Ge\n0.449863 0.250000 0.088759 Ge\n0.050137 0.250000 0.588759 Ge\n0.550136 0.750000 0.911241 Ge\n0.783604 0.972010 0.327423 O\n0.283605 0.027990 0.172577 O\n0.783604 0.527990 0.327423 O\n0.283605 0.472010 0.172577 O\n0.216395 0.027990 0.672577 O\n0.716395 0.972010 0.827423 O\n0.704677 0.750000 0.059696 O\n0.700790 0.250000 0.594907 O\n0.295322 0.250000 0.940304 O\n0.795322 0.750000 0.559696 O\n0.299210 0.750000 0.405093 O\n0.799209 0.250000 0.094907 O\n0.716395 0.527990 0.827423 O\n0.200790 0.750000 0.905093 O\n0.204678 0.250000 0.440304 O\n0.216395 0.472010 0.672577 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Sc",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Sc",
"density": 3.8810167200127528,
"density_atomic": 0.08677679284276094,
"volume": 322.6669145371141,
"volume_molar": 6.939805635490685,
"formula_full": "Li4 Sc4 Ge4 O16",
"formula_reduced": "LiScGeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.8601964571428569,
"spacegroup": 62
},
{
"id": "jvasp-120745",
"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-O-P",
"density": 3.1328667734545537,
"density_atomic": 0.08210730551303425,
"volume": 341.0171582789926,
"volume_molar": 7.334476174040332,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4207072000000003,
"spacegroup": 7
}
]
}