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{
"id": "jvasp-44523",
"created_at": "2022-09-04T14:38:05.467393Z",
"updated_at": "2022-09-04T14:38:05.467430Z",
"structure_string": "Li2 Cr2 Sn2 O8\n1.0\n6.283683 0.000000 0.000000\n3.141841 5.228053 0.041495\n3.141841 1.781805 4.915224\nLi Cr Sn O\n2 2 2 8\ndirect\n0.124707 0.125292 0.125293 Li\n0.875292 0.874706 0.874708 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.499999 0.500000 Sn\n0.500000 0.499999 0.500000 Sn\n0.275482 0.258316 0.258316 O\n0.263560 0.250751 0.722130 O\n0.263560 0.722129 0.250752 O\n0.707884 0.258316 0.258316 O\n0.292116 0.741683 0.741684 O\n0.736440 0.749247 0.277870 O\n0.736440 0.277869 0.749248 O\n0.724518 0.741683 0.741684 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08695245183533787,
"volume": 161.00753577957576,
"volume_molar": 6.92578602775244,
"formula_full": "Li2 Cr2 Sn2 O8",
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{
"id": "jvasp-45855",
"created_at": "2022-09-04T14:38:05.409011Z",
"updated_at": "2022-09-04T14:38:05.409031Z",
"structure_string": "Li2 Co2 Cu2 O8\n1.0\n5.563998 -0.010469 -0.010653\n2.725939 5.170304 0.335891\n2.732733 2.066140 4.922343\nLi Co Cu O\n2 2 2 8\ndirect\n0.500001 0.499999 0.000000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264806 0.209242 0.713170 O\n0.748463 0.775213 0.722250 O\n0.274714 0.753757 0.703697 O\n0.188906 0.788131 0.284423 O\n0.811095 0.211868 0.715577 O\n0.725286 0.246242 0.296303 O\n0.251537 0.224786 0.277749 O\n0.735195 0.790757 0.286830 O\n",
"nsites": 14,
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"elements": [
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"Co",
"Cu",
"O"
],
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"density": 4.655972767013837,
"density_atomic": 0.10147590800092392,
"volume": 137.96378151031212,
"volume_molar": 5.934552228835607,
"formula_full": "Li2 Co2 Cu2 O8",
"formula_reduced": "LiCoCuO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-43052",
"created_at": "2022-09-04T14:38:05.554826Z",
"updated_at": "2022-09-04T14:38:05.554851Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.939422 -0.171251 0.017274\n-1.049742 -5.030730 -0.128996\n-1.719636 0.161524 -5.674280\nLi Fe P O\n2 2 2 8\ndirect\n0.725411 0.688619 0.039841 Li\n0.274590 0.311381 -0.039840 Li\n0.012151 0.790319 0.623128 Fe\n-0.012152 0.209682 0.376873 Fe\n0.345815 0.808092 0.228402 P\n0.654184 0.191909 0.771599 P\n0.206347 0.631225 0.398868 O\n0.317107 0.147955 0.684183 O\n0.728638 0.326501 0.014956 O\n0.239555 0.076259 0.202212 O\n0.760445 0.923742 0.797789 O\n0.271363 0.673499 -0.014955 O\n0.682893 0.852045 0.315818 O\n0.793653 0.368776 0.601133 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.6913710008095473,
"density_atomic": 0.0986386235360449,
"volume": 141.93223200123091,
"volume_molar": 6.105256282088493,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.434515,
"spacegroup": 2
},
{
"id": "jvasp-24267",
"created_at": "2022-09-04T14:38:19.472626Z",
"updated_at": "2022-09-04T14:38:19.472650Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n0.000000 6.634649 -0.007339\n6.811080 0.000000 0.000000\n0.000000 -5.624196 -16.935074\nRb Ge Bi S\n4 4 4 16\ndirect\n0.275130 0.746760 0.533868 Rb\n0.724869 0.246760 0.966132 Rb\n0.724870 0.253240 0.466132 Rb\n0.275130 0.753240 0.033868 Rb\n0.206377 0.230677 0.658654 Ge\n0.793622 0.730677 0.841346 Ge\n0.793623 0.769323 0.341346 Ge\n0.206377 0.269323 0.158654 Ge\n0.761673 0.215330 0.220681 Bi\n0.761673 0.284670 0.720681 Bi\n0.238327 0.715330 0.279319 Bi\n0.238326 0.784670 0.779319 Bi\n0.582950 0.826382 0.216814 S\n-0.002401 0.501547 0.355798 S\n0.582950 0.673618 0.716814 S\n0.586901 0.757933 0.418176 S\n0.030246 0.012244 0.364189 S\n0.413098 0.242067 0.581824 S\n0.969753 0.987756 0.635811 S\n0.586901 0.742067 0.918176 S\n0.417050 0.326382 0.283186 S\n-0.002401 -0.001547 0.855798 S\n0.002400 0.498454 0.644202 S\n0.002400 0.001547 0.144202 S\n0.417049 0.173618 0.783186 S\n0.969754 0.512244 0.135811 S\n0.413099 0.257933 0.081824 S\n0.030246 0.487756 0.864189 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.297730048020806,
"density_atomic": 0.03657442323324254,
"volume": 765.5623117127044,
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"formula_full": "Rb4 Ge4 Bi4 S16",
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"spacegroup": 14
},
{
"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",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O",
"density": 4.642640852155139,
"density_atomic": 0.0860678189769293,
"volume": 325.3248465318433,
"volume_molar": 6.99697149478628,
"formula_full": "Li4 Nb4 Cu4 O16",
"formula_reduced": "LiNbCuO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.225211978571428,
"spacegroup": 95
},
{
"id": "jvasp-120425",
"created_at": "2022-09-04T14:38:37.278035Z",
"updated_at": "2022-09-04T14:38:37.278055Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n4.963384 -0.081594 -2.779526\n-1.675530 4.643472 -2.828139\n-0.001638 0.081594 5.688668\nLi Mn Cr O\n2 2 2 8\ndirect\n0.874300 0.124301 0.749999 Li\n0.125699 0.875698 0.250000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.499999 0.500000 Cr\n0.715826 0.742629 0.973197 O\n0.269431 0.742629 0.526801 O\n0.256359 0.281461 0.525103 O\n0.256358 0.731255 0.974896 O\n0.743640 0.718539 0.474896 O\n0.743640 0.268745 0.025103 O\n0.730567 0.257370 0.473197 O\n0.284173 0.257370 0.026802 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.48083157040099,
"density_atomic": 0.10619355378864952,
"volume": 131.83474420550363,
"volume_molar": 5.670909904743838,
"formula_full": "Li2 Mn2 Cr2 O8",
"formula_reduced": "LiMnCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.8804483773399023,
"spacegroup": 74
},
{
"id": "jvasp-47237",
"created_at": "2022-09-04T14:38:09.140506Z",
"updated_at": "2022-09-04T14:38:09.140536Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n7.124838 -0.000000 -0.000000\n0.000000 7.124838 -0.000000\n-0.000000 -0.000000 7.124838\nLi Mn P O\n4 4 4 16\ndirect\n0.202298 0.702298 0.797703 Li\n0.297703 0.297703 0.297703 Li\n0.702298 0.797703 0.202298 Li\n0.797703 0.202298 0.702298 Li\n0.272459 0.727541 0.227541 Mn\n0.227541 0.272459 0.727541 Mn\n0.772459 0.772459 0.772459 Mn\n0.727541 0.227541 0.272459 Mn\n0.529893 0.470107 0.970107 P\n0.470107 0.970107 0.529893 P\n0.970107 0.529893 0.470107 P\n0.029893 0.029893 0.029893 P\n0.822007 0.021348 0.101886 O\n0.898114 0.322007 0.478652 O\n0.601887 0.677993 0.978653 O\n0.677993 0.978653 0.601887 O\n0.651468 0.348532 0.848532 O\n0.478652 0.898114 0.322007 O\n0.521348 0.398114 0.177993 O\n0.151468 0.151468 0.151468 O\n0.322007 0.478652 0.898114 O\n0.398114 0.177993 0.521348 O\n0.101886 0.822007 0.021348 O\n0.177993 0.521348 0.398114 O\n0.848532 0.651468 0.348532 O\n0.978653 0.601887 0.677993 O\n0.348532 0.848532 0.651468 O\n0.021348 0.101886 0.822007 O\n",
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"elements": [
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],
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"density": 2.880512448983948,
"density_atomic": 0.07741641374444026,
"volume": 361.68040659221117,
"volume_molar": 7.778893995115456,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 198
},
{
"id": "jvasp-42636",
"created_at": "2022-09-04T14:36:12.637676Z",
"updated_at": "2022-09-04T14:36:12.637687Z",
"structure_string": "Li2 Sc2 V2 O8\n1.0\n2.904943 -5.288325 0.008540\n2.904943 5.288325 -0.008540\n2.904943 1.601947 5.039863\nLi Sc V O\n2 2 2 8\ndirect\n0.117894 0.250000 0.132105 Li\n0.882104 0.749999 0.867894 Li\n0.500000 -0.000000 0.000000 Sc\n0.499999 0.500000 0.500000 Sc\n0.500000 -0.000000 0.500000 V\n-0.000001 0.500000 0.500000 V\n0.286036 0.012319 0.726282 O\n0.238601 0.512319 0.273717 O\n0.253917 0.534580 0.711502 O\n0.253917 0.965420 0.280661 O\n0.746082 0.034579 0.719338 O\n0.746082 0.465420 0.288497 O\n0.761398 0.487681 0.726282 O\n0.713963 0.987681 0.273717 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.576362634948344,
"density_atomic": 0.09036509121744288,
"volume": 154.9270831400171,
"volume_molar": 6.66423358718147,
"formula_full": "Li2 Sc2 V2 O8",
"formula_reduced": "LiScVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4023876357142857,
"spacegroup": 74
},
{
"id": "jvasp-47592",
"created_at": "2022-09-04T14:38:14.203842Z",
"updated_at": "2022-09-04T14:38:14.203862Z",
"structure_string": "Li3 Co3 P3 O12\n1.0\n2.609413 -4.519635 0.000000\n2.609413 4.519635 -0.000000\n0.000000 -0.000000 12.637082\nLi Co P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.000000 Li\n-0.000001 0.500000 0.166667 Co\n0.500000 -0.000001 0.500000 Co\n0.499999 0.499999 0.833333 Co\n-0.000001 0.500000 0.666667 P\n0.500000 -0.000001 0.000000 P\n0.499999 0.499999 0.333333 P\n0.781214 0.181092 0.067971 O\n0.818907 0.218785 0.598695 O\n0.399878 0.181092 0.932029 O\n0.399878 0.218785 0.401305 O\n0.600121 0.781214 0.401305 O\n0.181092 0.399878 0.734638 O\n0.218785 0.818907 0.067971 O\n0.181092 0.781214 0.598695 O\n0.818907 0.600120 0.734638 O\n0.218785 0.399878 0.265362 O\n0.600120 0.818907 0.932029 O\n0.781214 0.600121 0.265362 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.07045248410848148,
"volume": 298.07323710069005,
"volume_molar": 8.547804717186713,
"formula_full": "Li3 Co3 P3 O12",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.436991485714286,
"spacegroup": 180
},
{
"id": "jvasp-43199",
"created_at": "2022-09-04T14:37:46.393527Z",
"updated_at": "2022-09-04T14:37:46.393550Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n4.931920 0.000000 0.000000\n-0.000000 6.162467 0.000000\n0.000000 0.000000 10.478681\nLi Mn V 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\n0.977085 0.250000 0.728616 Mn\n0.522915 0.250000 0.228616 Mn\n0.477085 0.750000 0.771384 Mn\n0.022915 0.750000 0.271384 Mn\n0.574641 0.750000 0.088977 V\n0.925360 0.750000 0.588977 V\n0.074641 0.250000 0.411023 V\n0.425360 0.250000 0.911022 V\n0.220497 0.750000 0.093990 O\n0.279503 0.750000 0.593990 O\n0.709639 0.750000 0.936083 O\n0.790361 0.750000 0.436083 O\n0.775078 0.526079 0.664034 O\n0.724922 0.526079 0.164034 O\n0.224922 0.473922 0.335966 O\n0.224922 0.026079 0.335966 O\n0.290361 0.250000 0.063917 O\n0.720497 0.250000 0.406009 O\n0.779503 0.250000 0.906009 O\n0.209639 0.250000 0.563917 O\n0.775078 0.973922 0.664034 O\n0.275078 0.026079 0.835966 O\n0.275078 0.473922 0.835966 O\n0.724922 0.973922 0.164034 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.6877262051980333,
"density_atomic": 0.08791860365802655,
"volume": 318.4763956091759,
"volume_molar": 6.849677439628225,
"formula_full": "Li4 Mn4 V4 O16",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.7634236344827587,
"spacegroup": 62
},
{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Y",
"density": 3.2005216756157706,
"density_atomic": 0.0455175086086905,
"volume": 307.5739518249254,
"volume_molar": 13.230383085708285,
"formula_full": "Y2 Mg2 Mn2 S8",
"formula_reduced": "YMgMnS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0589302487684726,
"spacegroup": 15
},
{
"id": "jvasp-119704",
"created_at": "2022-09-04T14:38:36.844203Z",
"updated_at": "2022-09-04T14:38:36.844230Z",
"structure_string": "Co2 P2 O8 F2\n1.0\n4.818226 -0.095904 -1.476706\n-1.148590 4.527606 -1.578502\n0.042640 0.007834 6.908938\nCo P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Co\n-0.000000 -0.000000 0.500000 Co\n0.354404 0.682772 0.236087 P\n0.645597 0.317229 0.763914 P\n0.660738 0.086793 0.872414 O\n0.785539 0.630021 0.947524 O\n0.784534 0.260565 0.586877 O\n0.328681 0.313475 0.658397 O\n0.214462 0.369980 0.052477 O\n0.215467 0.739436 0.413123 O\n0.671320 0.686526 0.341604 O\n0.339263 0.913208 0.127586 O\n0.049260 0.864010 0.730791 F\n0.950741 0.135991 0.269209 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"P",
"O",
"F"
],
"chemical_system": "Co-F-O-P",
"density": 3.819960250357787,
"density_atomic": 0.09313337848362915,
"volume": 150.3220459511291,
"volume_molar": 6.466146571777768,
"formula_full": "Co2 P2 O8 F2",
"formula_reduced": "CoPO4F",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.328647240357143,
"spacegroup": 2
}
]
}