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{
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{
"id": "jvasp-117256",
"created_at": "2022-09-04T14:38:51.967196Z",
"updated_at": "2022-09-04T14:38:51.967222Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n5.115323 -0.009574 2.837950\n1.591834 9.595472 -2.837157\n-0.136029 0.094869 6.274790\nLi V Te O\n4 6 2 16\ndirect\n0.316294 0.561227 0.367401 Li\n0.816295 0.061231 0.367401 Li\n0.186417 0.937863 0.627156 Li\n0.686435 0.437860 0.627155 Li\n-0.002967 0.509252 0.005950 V\n0.734637 0.246862 0.005947 V\n0.497013 0.009255 0.005954 V\n0.759413 0.746862 0.005948 V\n0.234624 0.746867 0.005964 V\n0.259408 0.246867 0.005960 V\n0.736672 0.754437 0.526626 Te\n0.236704 0.254437 0.526626 Te\n0.652282 0.624820 0.222187 O\n0.878307 0.373903 0.775492 O\n0.378277 0.873909 0.775518 O\n0.346207 0.373908 0.775516 O\n0.846203 0.873903 0.775488 O\n0.152282 0.124832 0.222224 O\n0.625526 0.124821 0.222192 O\n0.609007 0.130330 0.781974 O\n0.388900 0.361444 0.222206 O\n0.888888 0.861445 0.222206 O\n0.907081 0.364307 0.185834 O\n0.407081 0.864307 0.185837 O\n0.612239 0.639948 0.775521 O\n0.109017 0.630331 0.781977 O\n0.125489 0.624831 0.222225 O\n0.112244 0.139948 0.775519 O\n",
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"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
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{
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"updated_at": "2022-09-04T14:38:50.613808Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.188625 -0.095403 0.868763\n-9.104659 4.574097 0.868763\n-0.032130 -0.132755 4.956593\nLi Mn Co O\n8 2 4 14\ndirect\n0.858222 0.141779 0.499999 Li\n0.286137 0.713864 0.499999 Li\n0.713864 0.286137 0.499999 Li\n0.141779 0.858221 0.499999 Li\n0.568415 0.431585 0.499999 Li\n-0.000000 -0.000001 0.500000 Li\n0.431585 0.568415 0.499999 Li\n0.500001 0.500001 -0.000001 Li\n0.928835 0.071167 -0.000001 Mn\n0.071167 0.928834 -0.000001 Mn\n0.214209 0.785792 -0.000001 Co\n0.642460 0.357542 -0.000001 Co\n0.357542 0.642459 -0.000001 Co\n0.785793 0.214209 -0.000001 Co\n0.221471 0.221471 0.768972 O\n0.613596 0.899194 0.221919 O\n0.046457 0.476156 0.216919 O\n0.476156 0.046457 0.216919 O\n0.899194 0.613596 0.221919 O\n0.321884 0.170379 0.226371 O\n0.778530 0.778530 0.231026 O\n0.170379 0.321884 0.226372 O\n0.100806 0.386404 0.778079 O\n0.523845 0.953544 0.783079 O\n0.953544 0.523845 0.783079 O\n0.386405 0.100806 0.778079 O\n0.829622 0.678117 0.773626 O\n0.678117 0.829622 0.773626 O\n",
"nsites": 28,
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],
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"density_atomic": 0.12224618773262386,
"volume": 229.04599741990674,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-117206",
"created_at": "2022-09-04T14:38:49.354189Z",
"updated_at": "2022-09-04T14:38:49.354227Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n2.863223 -0.000000 0.000000\n0.000000 8.857636 0.000000\n-0.000000 -0.000000 10.380829\nLi Ti Fe O\n4 4 4 16\ndirect\n0.250000 0.242648 0.642844 Li\n0.250000 0.742648 0.857156 Li\n0.749999 0.757353 0.357156 Li\n0.749999 0.257352 0.142844 Li\n0.250000 0.099311 0.394797 Ti\n0.250000 0.599311 0.105203 Ti\n0.749999 0.900689 0.605203 Ti\n0.749999 0.400689 0.894797 Ti\n0.749999 0.450816 0.389243 Fe\n0.749999 0.950816 0.110757 Fe\n0.250000 0.549184 0.610757 Fe\n0.250000 0.049184 0.889243 Fe\n0.250000 0.587260 0.430858 O\n0.250000 0.087260 0.069142 O\n0.749999 0.034983 0.282342 O\n0.749999 0.534984 0.217658 O\n0.250000 0.965017 0.717658 O\n0.250000 0.465017 0.782342 O\n0.749999 0.120617 0.526446 O\n0.250000 0.807054 0.151827 O\n0.250000 0.879383 0.473554 O\n0.250000 0.379383 0.026446 O\n0.749999 0.192947 0.848173 O\n0.749999 0.692947 0.651827 O\n0.749999 0.912740 0.930858 O\n0.250000 0.307053 0.348173 O\n0.749999 0.620617 0.973554 O\n0.749999 0.412740 0.569142 O\n",
"nsites": 28,
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],
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"density_atomic": 0.10635379490907186,
"volume": 263.2722229041178,
"volume_molar": 5.662365659023906,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-119372",
"created_at": "2022-09-04T14:38:49.368343Z",
"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
"nsites": 28,
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"density_atomic": 0.09179929491838312,
"volume": 305.0132359392763,
"volume_molar": 6.560116573176474,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-112922",
"created_at": "2022-09-04T14:38:45.350555Z",
"updated_at": "2022-09-04T14:38:45.350581Z",
"structure_string": "Na12 Co4 O12\n1.0\n7.750498 -0.000000 -2.740215\n-3.875249 6.712128 -2.740215\n-0.000000 -0.000000 8.220644\nNa Co O\n12 4 12\ndirect\n0.508477 0.000000 0.273594 Na\n0.508477 0.273593 0.000001 Na\n0.765117 0.491523 0.491524 Na\n0.726407 0.234884 0.726407 Na\n0.273593 0.508477 0.000001 Na\n0.726407 0.726407 0.234884 Na\n0.273593 0.000000 0.508477 Na\n0.491523 0.491523 0.765117 Na\n0.491523 0.765117 0.491524 Na\n0.000000 0.273593 0.508477 Na\n0.000000 0.508477 0.273594 Na\n0.234884 0.726407 0.726407 Na\n0.000000 0.000000 0.633984 Co\n0.000000 0.633984 0.000000 Co\n0.366016 0.366016 0.366016 Co\n0.633984 0.000000 0.000000 Co\n0.749488 0.227391 0.227391 O\n0.772609 0.000000 0.522097 O\n0.772609 0.522096 0.000001 O\n0.477904 0.250513 0.477905 O\n0.477904 0.477904 0.250513 O\n0.522096 0.772609 0.000001 O\n0.522096 0.000000 0.772609 O\n0.250513 0.477904 0.477905 O\n0.227391 0.749488 0.227391 O\n0.227391 0.227391 0.749487 O\n0.000000 0.772609 0.522096 O\n0.000000 0.522096 0.772609 O\n",
"nsites": 28,
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"density": 2.732001817397682,
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"volume": 427.6570931222037,
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"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 217
},
{
"id": "jvasp-119594",
"created_at": "2022-09-04T14:38:49.423227Z",
"updated_at": "2022-09-04T14:38:49.423254Z",
"structure_string": "Li4 Nb3 V3 Fe2 O16\n1.0\n5.932551 0.044644 0.096045\n2.950448 5.147039 0.096045\n0.049450 0.028901 9.868093\nLi Nb V Fe O\n4 3 3 2 16\ndirect\n0.343319 0.343318 0.100810 Li\n0.984048 0.984047 0.001746 Li\n0.982560 0.982559 0.509594 Li\n0.669568 0.669568 0.609223 Li\n0.169556 0.169556 0.783940 Nb\n0.839513 0.346686 0.285425 Nb\n0.346687 0.839512 0.285425 Nb\n0.178517 0.646427 0.786432 V\n0.826904 0.826903 0.286037 V\n0.646428 0.178516 0.786432 V\n0.338290 0.338289 0.508135 Fe\n0.666699 0.666698 0.996201 Fe\n0.835885 0.835884 0.889307 O\n0.830045 0.318732 0.898107 O\n0.667762 0.667762 0.411917 O\n0.520202 0.981368 0.163314 O\n0.981369 0.520201 0.163314 O\n0.162803 0.162803 0.409419 O\n0.032953 0.488804 0.662523 O\n0.485376 0.485375 0.668881 O\n0.159071 0.677785 0.395969 O\n-0.001665 -0.001665 0.181852 O\n-0.003463 -0.003463 0.689059 O\n0.329201 0.329201 0.906116 O\n0.523359 0.523359 0.156369 O\n0.677786 0.159070 0.395969 O\n0.488805 0.032952 0.662523 O\n0.318733 0.830044 0.898107 O\n",
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],
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"density_atomic": 0.09333626110209026,
"volume": 299.99058960990396,
"volume_molar": 6.4520912760936975,
"formula_full": "Li4 Nb3 V3 Fe2 O16",
"formula_reduced": "Li4Nb3V3(FeO8)2",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-119280",
"created_at": "2022-09-04T14:38:49.284315Z",
"updated_at": "2022-09-04T14:38:49.284343Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.757545 -0.038602 0.008178\n-0.061819 8.284699 -0.059830\n0.198215 -0.038605 5.754127\nLi Ti Co O\n4 4 4 16\ndirect\n0.501841 0.375000 0.248160 Li\n0.001852 0.875000 0.748148 Li\n0.498130 0.624997 0.751847 Li\n-0.001846 0.125003 0.251871 Li\n0.511387 0.011380 0.011365 Ti\n0.011369 0.511379 0.511367 Ti\n0.238631 0.238623 0.738630 Ti\n0.738634 0.738622 0.238613 Ti\n0.000063 0.499931 0.000074 Co\n0.749927 0.250070 0.749938 Co\n0.500071 -0.000069 0.500063 Co\n0.249938 0.750069 0.249929 Co\n0.727842 0.016113 0.738600 O\n0.227840 0.516112 0.238606 O\n0.271542 0.983263 0.260766 O\n0.771532 0.483265 0.760777 O\n0.489234 0.766737 0.478460 O\n-0.010777 0.266736 0.978470 O\n-0.007238 0.740530 0.479336 O\n0.002808 0.263903 0.516239 O\n0.270664 0.009471 0.757238 O\n0.770652 0.509469 0.257250 O\n0.733779 0.986097 0.247182 O\n0.233760 0.486098 0.747192 O\n0.011401 0.733887 0.022159 O\n0.502818 0.763904 0.016221 O\n0.492749 0.240533 0.979349 O\n0.511394 0.233888 0.522162 O\n",
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"volume": 274.4291560350312,
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"formula_full": "Li4 Ti4 Co4 O16",
"formula_reduced": "LiTiCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 24
},
{
"id": "jvasp-119633",
"created_at": "2022-09-04T14:38:52.013283Z",
"updated_at": "2022-09-04T14:38:52.013298Z",
"structure_string": "Sm4 Ga18 Ir6\n1.0\n7.610267 0.007058 0.000000\n-3.786722 6.601283 0.000000\n-0.000000 -0.000000 9.578790\nSm Ga Ir\n4 18 6\ndirect\n0.997211 0.669288 0.250000 Sm\n0.002790 0.330712 0.750000 Sm\n0.669288 0.997210 0.250000 Sm\n0.330713 0.002790 0.750000 Sm\n0.454489 0.661063 0.750000 Ga\n0.545512 0.338937 0.250000 Ga\n0.661063 0.454488 0.750000 Ga\n0.338937 0.545511 0.250000 Ga\n0.332898 0.332897 0.935148 Ga\n0.667103 0.667102 0.064852 Ga\n0.667103 0.667102 0.435148 Ga\n0.332898 0.332897 0.564852 Ga\n0.334660 0.000221 0.079290 Ga\n0.665340 -0.000220 0.579290 Ga\n0.000221 0.334660 0.420710 Ga\n0.334660 0.000221 0.420710 Ga\n-0.000221 0.665340 0.579290 Ga\n-0.000221 0.665340 0.920710 Ga\n0.000221 0.334660 0.079290 Ga\n0.870307 0.870305 0.750000 Ga\n0.129695 0.129694 0.250000 Ga\n0.665340 -0.000220 0.920710 Ga\n0.000000 0.000000 0.000000 Ir\n0.670721 0.329279 -0.000000 Ir\n0.329279 0.670721 -0.000000 Ir\n0.329279 0.670721 0.500000 Ir\n0.670721 0.329279 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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],
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"density": 10.38031428318365,
"density_atomic": 0.05815514564978849,
"volume": 481.4707226187101,
"volume_molar": 10.355301655102817,
"formula_full": "Sm4 Ga18 Ir6",
"formula_reduced": "Sm2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
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"spacegroup": 63
},
{
"id": "jvasp-117200",
"created_at": "2022-09-04T14:38:49.205218Z",
"updated_at": "2022-09-04T14:38:49.205247Z",
"structure_string": "Mn10 Sn2 O16\n1.0\n5.887685 0.000863 0.000194\n-0.000825 5.887686 0.000051\n0.000136 -0.000002 9.598344\nMn Sn O\n10 2 16\ndirect\n0.000014 0.500000 0.750007 Mn\n0.258240 0.499999 0.129689 Mn\n0.241770 0.000002 0.629708 Mn\n0.741763 0.499999 0.129691 Mn\n0.500010 0.999997 0.249992 Mn\n0.758241 0.000002 0.629706 Mn\n-0.000005 0.758234 0.370292 Mn\n0.500001 0.741763 0.870310 Mn\n-0.000004 0.241763 0.370293 Mn\n0.500001 0.258240 0.870309 Mn\n-0.000021 0.000002 0.000000 Sn\n0.499973 0.500007 0.499999 Sn\n0.772487 -0.000002 0.378621 O\n0.000013 0.772492 0.621384 O\n0.500010 0.272480 0.121363 O\n0.727520 0.499998 0.878632 O\n0.227508 -0.000005 0.378611 O\n0.272483 0.500002 0.878642 O\n0.500002 0.213551 0.638630 O\n0.286449 0.000003 0.861397 O\n0.500004 0.786454 0.638636 O\n0.000000 0.286449 0.138615 O\n0.713550 0.000000 0.861375 O\n0.213542 0.499997 0.361354 O\n0.500007 0.727517 0.121361 O\n0.786445 0.499999 0.361378 O\n-0.000002 0.713550 0.138612 O\n0.000010 0.227513 0.621382 O\n",
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],
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"formula_full": "Mn10 Sn2 O16",
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"spacegroup": 119
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{
"id": "jvasp-120746",
"created_at": "2022-09-04T14:38:49.192434Z",
"updated_at": "2022-09-04T14:38:49.192458Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.803175 -0.000000 0.000000\n0.000000 6.209487 0.000000\n-0.000000 -0.000000 9.384885\nLi Ni P O\n4 4 4 16\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.963892 0.250000 0.139784 Ni\n0.463892 0.750000 0.360216 Ni\n0.536109 0.250000 0.639783 Ni\n0.036109 0.750000 0.860216 Ni\n0.031904 0.250000 0.814946 P\n0.531904 0.750000 0.685053 P\n0.468097 0.250000 0.314947 P\n0.968097 0.750000 0.185053 P\n0.157761 0.049832 0.888953 O\n0.612350 0.750000 0.847193 O\n0.112350 0.250000 0.652806 O\n0.657762 0.950168 0.611046 O\n0.657762 0.549832 0.611046 O\n0.210568 0.750000 0.664905 O\n0.789433 0.250000 0.335094 O\n0.842240 0.549832 0.111046 O\n0.342239 0.450168 0.388954 O\n0.887651 0.750000 0.347193 O\n0.387651 0.250000 0.152807 O\n0.842240 0.950168 0.111046 O\n0.157761 0.450168 0.888953 O\n0.289432 0.750000 0.164905 O\n0.342239 0.049832 0.388954 O\n0.710569 0.250000 0.835094 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0670517,
"spacegroup": 62
},
{
"id": "jvasp-117000",
"created_at": "2022-09-04T14:38:49.145932Z",
"updated_at": "2022-09-04T14:38:49.145957Z",
"structure_string": "Th1 U1 Be26\n1.0\n6.259494 0.000000 3.613921\n2.086498 5.901508 3.613921\n-0.000000 -0.000000 7.227842\nTh U Be\n1 1 26\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.462899 0.686463 0.808242 Be\n0.042394 0.808242 0.686463 Be\n0.808242 0.042394 0.462900 Be\n0.686463 0.462900 0.042394 Be\n0.957605 0.313537 0.191758 Be\n0.537100 0.191758 0.313537 Be\n0.191758 0.537101 0.957606 Be\n0.313537 0.957606 0.537100 Be\n0.686463 0.808242 0.462899 Be\n0.808242 0.686463 0.042394 Be\n0.042394 0.462900 0.808242 Be\n0.462899 0.042394 0.686463 Be\n0.313537 0.191758 0.957606 Be\n0.191758 0.313537 0.537100 Be\n0.537100 0.957606 0.191758 Be\n0.957605 0.537101 0.313537 Be\n0.808242 0.462900 0.686463 Be\n0.686463 0.042394 0.808242 Be\n0.462899 0.808242 0.042394 Be\n0.042394 0.686463 0.462899 Be\n0.191758 0.957606 0.313536 Be\n0.313537 0.537101 0.191758 Be\n0.957605 0.191758 0.537100 Be\n0.537100 0.313537 0.957606 Be\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Th",
"U",
"Be"
],
"chemical_system": "Be-Th-U",
"density": 4.380740402622419,
"density_atomic": 0.10486900642519238,
"volume": 266.9997643200102,
"volume_molar": 5.74253629864974,
"formula_full": "Th1 U1 Be26",
"formula_reduced": "ThUBe26",
"formula_anonymous": "ABC26",
"energy_above_hull": 2.612391435714285,
"spacegroup": 209
},
{
"id": "jvasp-119004",
"created_at": "2022-09-04T14:38:51.039452Z",
"updated_at": "2022-09-04T14:38:51.039476Z",
"structure_string": "Li4 Fe3 Ni2 Sb3 O16\n1.0\n5.969305 -0.012818 0.065823\n2.980334 5.172076 0.065823\n0.019411 0.011190 9.419071\nLi Fe Ni Sb O\n4 3 2 3 16\ndirect\n0.660737 0.660738 0.142835 Li\n0.883078 0.883080 0.037624 Li\n0.986061 0.986063 0.493365 Li\n0.339297 0.339297 0.600292 Li\n0.837799 0.837801 0.780870 Fe\n0.172151 0.669170 0.283879 Fe\n0.669169 0.172151 0.283879 Fe\n0.674431 0.674433 0.499341 Ni\n0.347448 0.347449 0.012184 Ni\n0.173459 0.173459 0.277823 Sb\n0.341503 0.840642 0.790988 Sb\n0.840641 0.341504 0.790988 Sb\n0.173109 0.173109 0.902598 O\n0.151363 0.689172 0.894677 O\n0.340176 0.340177 0.390244 O\n0.504968 0.036003 0.158858 O\n0.036003 0.504968 0.158858 O\n0.840762 0.840764 0.382001 O\n0.970670 0.528877 0.664932 O\n0.519856 0.519858 0.664146 O\n0.835960 0.319044 0.393833 O\n0.000200 0.000200 0.179569 O\n0.002493 0.002493 0.680063 O\n0.679869 0.679870 0.904172 O\n0.481737 0.481738 0.170697 O\n0.319044 0.835961 0.393833 O\n0.528875 0.970671 0.664932 O\n0.689171 0.151363 0.894677 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Ni",
"Sb",
"O"
],
"chemical_system": "Fe-Li-Ni-O-Sb",
"density": 5.326660128791796,
"density_atomic": 0.09616951185138897,
"volume": 291.15256447665536,
"volume_molar": 6.262006163976409,
"formula_full": "Li4 Fe3 Ni2 Sb3 O16",
"formula_reduced": "Li4Fe3Ni2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.628490914285714,
"spacegroup": 8
}
]
}