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{
"id": "jvasp-102337",
"created_at": "2022-09-04T14:36:36.588403Z",
"updated_at": "2022-09-04T14:36:36.588432Z",
"structure_string": "In1 Ag1 Ge1 Se4\n1.0\n5.282550 0.019702 -4.439303\n-1.134054 5.159423 -4.439303\n-0.015782 -0.019702 6.900181\nIn Ag Ge Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250001 0.750000 0.500001 Ag\n0.750000 0.250000 0.500000 Ge\n0.082629 0.121254 0.436705 Se\n0.684549 0.645924 0.563296 Se\n0.354077 0.917371 0.038625 Se\n0.878746 0.315451 0.961376 Se\n",
"nsites": 7,
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],
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{
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"updated_at": "2022-09-04T14:36:08.847221Z",
"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0763026140613585,
"volume": 366.9599049055369,
"volume_molar": 7.892443573633421,
"formula_full": "Ca4 Al4 B4 O16",
"formula_reduced": "CaAlBO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 37
},
{
"id": "jvasp-42240",
"created_at": "2022-09-04T14:35:48.046443Z",
"updated_at": "2022-09-04T14:35:48.046458Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n0.000000 5.905026 -0.000000\n2.833599 -2.952513 3.877034\n5.667200 -0.000000 0.000000\nLi Mn Si O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.382841 0.265680 0.367159 Si\n0.617159 0.734319 0.632841 Si\n0.255951 0.011902 0.254353 O\n0.744050 0.988097 0.266256 O\n0.270224 0.507349 0.246325 O\n0.737126 0.507349 0.246325 O\n0.255951 0.011902 0.733745 O\n0.744050 0.988097 0.745648 O\n0.262874 0.492650 0.753675 O\n0.729776 0.492650 0.753675 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 3.940969582737352,
"density_atomic": 0.10790413121632667,
"volume": 129.74480070584823,
"volume_molar": 5.5810103766340395,
"formula_full": "Li2 Mn2 Si2 O8",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.54937140591133,
"spacegroup": 74
},
{
"id": "jvasp-29333",
"created_at": "2022-09-04T14:36:36.008700Z",
"updated_at": "2022-09-04T14:36:36.008725Z",
"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
"nsites": 28,
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],
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"density": 5.708271084117095,
"density_atomic": 0.06630797599280598,
"volume": 422.2719752905417,
"volume_molar": 9.082075979296015,
"formula_full": "Tl4 Cu4 P4 O16",
"formula_reduced": "TlCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 15
},
{
"id": "jvasp-119545",
"created_at": "2022-09-04T14:38:35.298278Z",
"updated_at": "2022-09-04T14:38:35.298304Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.499597 0.019473 0.630674\n-1.258904 5.808342 -1.355900\n-0.183575 0.157725 9.293835\nLi Fe P O\n4 4 4 16\ndirect\n0.320095 0.333939 0.030771 Li\n0.679924 0.666064 0.969225 Li\n0.845556 0.516875 0.272207 Li\n0.154442 0.483103 0.727794 Li\n0.221782 -0.001347 0.743852 Fe\n0.783630 0.851749 0.661987 Fe\n0.778218 0.001337 0.256152 Fe\n0.216372 0.148262 0.338005 Fe\n0.662804 0.297972 0.567694 P\n0.337188 0.702038 0.432305 P\n0.805604 0.189487 0.948782 P\n0.194404 0.810507 0.051219 P\n0.812887 0.540757 0.629524 O\n0.187101 0.459257 0.370467 O\n0.395226 0.253780 0.637717 O\n0.604771 0.746218 0.362287 O\n0.819991 0.133564 0.596926 O\n0.180015 0.866457 0.403074 O\n0.696755 0.934159 0.878206 O\n0.641488 0.343737 0.921201 O\n0.162158 0.785201 0.883156 O\n0.837835 0.214784 0.116845 O\n0.074596 0.253647 0.875308 O\n0.925416 0.746341 0.124694 O\n0.640621 0.263080 0.396984 O\n0.358538 0.656270 0.078800 O\n0.303245 0.065841 0.121790 O\n0.359367 0.736918 0.603015 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.506457972277581,
"density_atomic": 0.09369748740958282,
"volume": 298.83405386958464,
"volume_molar": 6.427216915300219,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-86934",
"created_at": "2022-09-04T14:35:59.776561Z",
"updated_at": "2022-09-04T14:35:59.776590Z",
"structure_string": "Na2 La2 Ti2 O8\n1.0\n3.770092 -0.000000 -0.000000\n-0.000000 3.770092 0.000000\n-0.000000 0.000000 13.204648\nNa La Ti O\n2 2 2 8\ndirect\n0.250000 0.250000 0.583301 Na\n0.750000 0.750000 0.416699 Na\n0.750000 0.750000 0.109678 La\n0.250000 0.250000 0.890322 La\n0.250000 0.250000 0.276245 Ti\n0.750000 0.750000 0.723755 Ti\n0.750000 0.750000 0.929514 O\n0.250000 0.250000 0.070486 O\n0.750000 0.750000 0.590430 O\n0.250000 0.250000 0.409570 O\n0.750000 0.250000 0.239453 O\n0.250000 0.750000 0.239453 O\n0.750000 0.250000 0.760547 O\n0.250000 0.750000 0.760547 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.07459286886978381,
"volume": 187.6855014711888,
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"formula_full": "Na2 La2 Ti2 O8",
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"spacegroup": 129
},
{
"id": "jvasp-117051",
"created_at": "2022-09-04T14:38:45.116149Z",
"updated_at": "2022-09-04T14:38:45.116185Z",
"structure_string": "Mg2 In2 Mo2 S8\n1.0\n6.524223 0.000107 3.768713\n2.135390 6.163576 3.835822\n-0.019928 0.041696 7.567234\nMg In Mo S\n2 2 2 8\ndirect\n0.874057 0.875949 0.875945 Mg\n0.125941 0.124056 0.124050 Mg\n0.499994 0.500007 0.499999 In\n0.000001 0.499994 0.500000 In\n0.500000 0.500001 0.000001 Mo\n0.500005 -0.000001 0.499999 Mo\n0.728852 0.746885 0.746885 S\n0.267835 0.238345 0.725899 S\n0.267886 0.725880 0.238349 S\n0.722597 0.253155 0.253126 S\n0.732104 0.274123 0.761651 S\n0.277402 0.746851 0.746875 S\n0.271156 0.253108 0.253114 S\n0.732168 0.761655 0.274098 S\n",
"nsites": 14,
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"elements": [
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"density": 3.9684926276109347,
"density_atomic": 0.04604491004348187,
"volume": 304.0509795062971,
"volume_molar": 13.078841405734261,
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"spacegroup": 74
},
{
"id": "jvasp-44771",
"created_at": "2022-09-04T14:38:11.401077Z",
"updated_at": "2022-09-04T14:38:11.401101Z",
"structure_string": "Li2 Co2 Sb2 O8\n1.0\n5.886000 0.000000 0.000000\n2.942999 5.394626 0.001302\n2.942999 1.799437 5.085668\nLi Co Sb O\n2 2 2 8\ndirect\n0.143227 0.106773 0.106773 Li\n0.856773 0.893228 0.893227 Li\n-0.000000 0.500001 0.500000 Co\n0.500000 0.500001 0.500000 Co\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 -0.000000 Sb\n0.263817 0.253537 0.253537 O\n0.274735 0.243656 0.706876 O\n0.274735 0.706877 0.243655 O\n0.729110 0.253537 0.253537 O\n0.270890 0.746464 0.746463 O\n0.725265 0.756345 0.293123 O\n0.725265 0.293124 0.756344 O\n0.736182 0.746464 0.746463 O\n",
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"volume": 161.4702492484999,
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"formula_full": "Li2 Co2 Sb2 O8",
"formula_reduced": "LiCoSbO4",
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"spacegroup": 74
},
{
"id": "jvasp-48234",
"created_at": "2022-09-04T14:37:40.707352Z",
"updated_at": "2022-09-04T14:37:40.707378Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.737054 0.000000 0.000000\n0.000000 5.707988 0.000000\n0.000000 0.000000 10.074709\nLi Cr Si O\n4 4 4 16\ndirect\n-0.000012 0.256415 0.500080 Li\n0.500011 0.256415 0.000080 Li\n0.499988 0.756415 0.999920 Li\n0.000012 0.756415 0.499920 Li\n0.001876 0.006551 0.231961 Cr\n0.498123 0.006551 0.731961 Cr\n0.501876 0.506551 0.268039 Cr\n-0.001876 0.506551 0.768039 Cr\n0.941225 0.006549 0.907926 Si\n0.558774 0.006549 0.407926 Si\n0.441225 0.506549 0.592074 Si\n0.058774 0.506549 0.092074 Si\n0.777582 0.226776 0.828002 O\n0.782657 0.506536 0.598883 O\n0.717341 0.506536 0.098883 O\n0.722416 0.226776 0.328002 O\n0.722433 0.786312 0.328011 O\n0.690134 0.006554 0.558081 O\n0.309865 0.506554 0.441919 O\n0.222433 0.286312 0.171989 O\n0.277583 0.726776 0.671998 O\n0.282658 0.006536 0.901117 O\n0.217342 0.006536 0.401117 O\n0.222417 0.726776 0.171998 O\n0.777566 0.786312 0.828011 O\n0.190135 0.506554 0.941920 O\n0.277566 0.286312 0.671989 O\n0.809865 0.006554 0.058081 O\n",
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"elements": [
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],
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"density_atomic": 0.10278603981350203,
"volume": 272.4105340647817,
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"formula_full": "Li4 Cr4 Si4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-27529",
"created_at": "2022-09-04T14:36:41.185757Z",
"updated_at": "2022-09-04T14:36:41.185784Z",
"structure_string": "Na4 Al4 Si4 O16\n1.0\n7.390373 0.000000 0.000000\n0.000000 7.390373 -0.000000\n-0.000000 -0.000000 7.390373\nNa Al Si O\n4 4 4 16\ndirect\n0.230396 0.269604 0.730396 Na\n0.269604 0.730396 0.230396 Na\n0.730396 0.230396 0.269604 Na\n0.769604 0.769604 0.769604 Na\n0.714680 0.785319 0.214681 Al\n0.785319 0.214681 0.714680 Al\n0.214681 0.714680 0.785319 Al\n0.285319 0.285319 0.285319 Al\n0.022975 0.022975 0.022975 Si\n0.477025 0.977025 0.522975 Si\n0.522975 0.477025 0.977025 Si\n0.977025 0.522975 0.477025 Si\n0.350642 0.850642 0.649358 O\n0.149358 0.149358 0.149358 O\n0.628291 0.666430 0.025848 O\n0.025848 0.628291 0.666430 O\n0.666430 0.025848 0.628291 O\n0.833570 0.974152 0.128291 O\n0.525848 0.871709 0.333570 O\n0.371709 0.166430 0.474152 O\n0.474152 0.371709 0.166430 O\n0.974152 0.128291 0.833570 O\n0.166430 0.474152 0.371709 O\n0.128291 0.833570 0.974152 O\n0.649358 0.350642 0.850642 O\n0.871709 0.333570 0.525848 O\n0.333570 0.525848 0.871709 O\n0.850642 0.649358 0.350642 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.3375705559543616,
"density_atomic": 0.06936796539817007,
"volume": 403.6445330244419,
"volume_molar": 8.681443553134493,
"formula_full": "Na4 Al4 Si4 O16",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 198
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{
"id": "jvasp-57259",
"created_at": "2022-09-04T14:38:33.444139Z",
"updated_at": "2022-09-04T14:38:33.444161Z",
"structure_string": "V4 Cd4 Ag4 O16\n1.0\n5.496344 0.000000 0.000000\n-0.000000 7.004749 0.000000\n0.000000 0.000000 9.955601\nV Cd Ag O\n4 4 4 16\ndirect\n0.990268 0.750000 0.678530 V\n0.490269 0.250000 0.821470 V\n0.009731 0.250000 0.321470 V\n0.509730 0.750000 0.178530 V\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.505545 0.750000 0.847750 Ag\n0.005545 0.250000 0.652250 Ag\n0.494454 0.250000 0.152250 Ag\n0.994454 0.750000 0.347750 Ag\n0.652645 0.550774 0.116705 O\n0.152646 0.449226 0.383295 O\n0.652645 0.949226 0.116705 O\n0.152646 0.050774 0.383295 O\n0.347354 0.449226 0.883295 O\n0.847354 0.550774 0.616705 O\n0.203277 0.750000 0.126904 O\n0.439481 0.250000 0.643805 O\n0.796722 0.250000 0.873096 O\n0.296722 0.750000 0.626904 O\n0.560518 0.750000 0.356195 O\n0.060518 0.250000 0.143805 O\n0.847354 0.949226 0.616705 O\n0.939481 0.750000 0.856195 O\n0.703277 0.250000 0.373096 O\n0.347354 0.050774 0.883295 O\n",
"nsites": 28,
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],
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"volume": 383.29571722695823,
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"formula_full": "V4 Cd4 Ag4 O16",
"formula_reduced": "VCdAgO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-47623",
"created_at": "2022-09-04T14:35:45.279117Z",
"updated_at": "2022-09-04T14:35:45.279146Z",
"structure_string": "Li4 Fe4 Co4 O16\n1.0\n5.688591 -0.000000 -0.000000\n0.000000 5.688591 0.000000\n0.000000 0.000000 8.095630\nLi Fe Co O\n4 4 4 16\ndirect\n0.000000 0.241660 0.000000 Li\n0.000000 0.758340 0.500000 Li\n0.241660 0.000000 0.250000 Li\n0.758340 0.000000 0.750000 Li\n0.252259 0.252259 0.625000 Fe\n0.252259 0.747740 0.875000 Fe\n0.747740 0.252259 0.375000 Fe\n0.747740 0.747740 0.125000 Fe\n0.756826 0.500000 0.750000 Co\n0.500000 0.756826 0.500000 Co\n0.500000 0.243173 0.000000 Co\n0.243173 0.500000 0.250000 Co\n0.731819 0.984776 0.494781 O\n0.731819 0.015223 0.005219 O\n0.735621 0.487158 0.983689 O\n0.735621 0.512841 0.516311 O\n0.512841 0.735621 0.733689 O\n0.512841 0.264379 0.766311 O\n0.487158 0.735621 0.266311 O\n0.015223 0.731819 0.244781 O\n0.264379 0.512841 0.483689 O\n0.264379 0.487158 0.016311 O\n0.268181 0.984776 0.505219 O\n0.268181 0.015223 0.994781 O\n0.984776 0.268181 0.744781 O\n0.015223 0.268181 0.255219 O\n0.487158 0.264379 0.233689 O\n0.984776 0.731819 0.755219 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.708691072582221,
"density_atomic": 0.10688037294080707,
"volume": 261.97513378351584,
"volume_molar": 5.634468325943443,
"formula_full": "Li4 Fe4 Co4 O16",
"formula_reduced": "LiFeCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.566015771428571,
"spacegroup": 95
}
]
}