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{
"id": "jvasp-51719",
"created_at": "2022-09-04T14:38:12.938922Z",
"updated_at": "2022-09-04T14:38:12.938938Z",
"structure_string": "K1 P1 H2 S1 O3\n1.0\n3.069850 3.158346 -1.073918\n-3.069850 3.158346 1.073918\n-0.010184 0.000000 5.872523\nK P H S O\n1 1 2 1 3\ndirect\n0.156526 0.843475 0.392715 K\n0.654724 0.345278 0.889854 P\n0.167395 0.204020 0.807348 H\n0.795981 0.832606 0.807348 H\n0.608190 0.391811 0.206328 S\n0.896712 0.103289 0.905434 O\n0.346738 0.260431 0.724490 O\n0.739571 0.653263 0.724490 O\n",
"nsites": 8,
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"volume": 113.80675298117144,
"volume_molar": 8.567003573639552,
"formula_full": "K1 P1 H2 S1 O3",
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"spacegroup": 8
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{
"id": "jvasp-44558",
"created_at": "2022-09-04T14:38:12.925216Z",
"updated_at": "2022-09-04T14:38:12.925230Z",
"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.07136224176290137,
"volume": 364.3383301548194,
"volume_molar": 8.438833494060288,
"formula_full": "K6 Zn2 P2 C2 O14",
"formula_reduced": "K3ZnPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-44576",
"created_at": "2022-09-04T14:38:13.287403Z",
"updated_at": "2022-09-04T14:38:13.287434Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"As",
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],
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"density": 3.064755564393397,
"density_atomic": 0.07411826568950977,
"volume": 296.8229193618833,
"volume_molar": 8.125042732688138,
"formula_full": "Na2 Cr2 As2 C2 O14",
"formula_reduced": "NaCrAsCO7",
"formula_anonymous": "ABCDE7",
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"spacegroup": 4
},
{
"id": "jvasp-42946",
"created_at": "2022-09-04T14:38:13.535934Z",
"updated_at": "2022-09-04T14:38:13.535960Z",
"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
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"density": 4.050010166506657,
"density_atomic": 0.09981589086952763,
"volume": 280.516456408726,
"volume_molar": 6.033248521391972,
"formula_full": "Li4 Ti3 V3 Cr2 O16",
"formula_reduced": "Li4Ti3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
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{
"id": "jvasp-10075",
"created_at": "2022-09-04T14:38:13.525105Z",
"updated_at": "2022-09-04T14:38:13.525146Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474670 -0.007016 -1.337521\n-1.966809 5.109180 -1.337521\n-0.012334 -0.017940 7.115142\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.167708 0.332292 0.250000 Ca\n0.832293 0.667707 0.750000 Ca\n0.500000 -0.000000 -0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.821166 0.678833 0.250000 As\n0.178834 0.321166 0.750000 As\n0.759716 0.381335 0.073932 O\n0.118664 0.740284 0.426068 O\n0.171143 0.099803 0.881166 O\n0.400197 0.328857 0.618833 O\n0.828857 0.900196 0.118833 O\n0.599803 0.671142 0.381167 O\n0.240284 0.618664 0.926068 O\n0.881336 0.259716 0.573932 O\n0.417973 0.082027 0.250000 F\n0.582027 0.917973 0.750000 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Mg",
"As",
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"F"
],
"chemical_system": "As-Ca-F-Mg-O",
"density": 3.7163431797545194,
"density_atomic": 0.08054082238741084,
"volume": 198.65702293227298,
"volume_molar": 7.477128469129349,
"formula_full": "Ca2 Mg2 As2 O8 F2",
"formula_reduced": "CaMgAsO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 15
},
{
"id": "jvasp-25880",
"created_at": "2022-09-04T14:38:19.820781Z",
"updated_at": "2022-09-04T14:38:19.820804Z",
"structure_string": "K2 Na2 Sm2 Nb2 O10\n1.0\n5.721531 -0.000000 0.000000\n0.000000 5.721531 0.000000\n0.000000 -0.000000 8.289694\nK Na Sm Nb O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.242011 Na\n0.000000 0.500000 0.757988 Na\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.258192 Nb\n0.500000 0.000000 0.741808 Nb\n0.233196 0.733195 0.331634 O\n0.766804 0.266804 0.331634 O\n0.733195 0.233196 0.668366 O\n0.733195 0.766804 0.668366 O\n0.500000 0.000000 0.967965 O\n0.766804 0.733195 0.331634 O\n0.266804 0.233196 0.668366 O\n0.000000 0.500000 0.032035 O\n0.266804 0.766804 0.668366 O\n0.233196 0.266804 0.331634 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.7159922150660964,
"density_atomic": 0.06632992325463846,
"volume": 271.3707346064396,
"volume_molar": 9.079070899692127,
"formula_full": "K2 Na2 Sm2 Nb2 O10",
"formula_reduced": "KNaSmNbO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 129
},
{
"id": "jvasp-117294",
"created_at": "2022-09-04T14:38:26.106573Z",
"updated_at": "2022-09-04T14:38:26.106583Z",
"structure_string": "Li3 Mn2 P2 C2 O14\n1.0\n4.956982 -0.168591 -0.412461\n-0.260954 6.130285 -0.467696\n-0.069804 -0.473766 8.478466\nLi Mn P C O\n3 2 2 2 14\ndirect\n0.736686 0.542839 0.242719 Li\n0.201694 0.526933 0.816034 Li\n0.362840 0.006222 0.778845 Li\n0.182539 0.225835 0.329148 Mn\n0.796360 0.762020 0.649726 Mn\n0.278149 0.754267 0.419510 P\n0.717508 0.242781 0.564486 P\n0.255296 0.255332 0.060478 C\n0.741391 0.741475 0.937610 C\n0.522847 0.732840 0.835826 O\n0.873127 0.455243 0.654227 O\n0.717153 0.069627 0.681343 O\n0.176789 0.836350 0.581166 O\n0.416561 0.286643 0.522399 O\n0.583075 0.705158 0.444791 O\n0.447948 0.291544 0.181054 O\n0.109467 0.538319 0.341568 O\n0.249434 0.923788 0.301041 O\n0.293662 0.271390 0.918048 O\n0.745017 0.705373 0.076712 O\n0.021196 0.200909 0.109930 O\n0.850410 0.162818 0.412589 O\n0.966767 0.788480 0.867810 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 2.8590356569433752,
"density_atomic": 0.08986592742492798,
"volume": 255.936823433038,
"volume_molar": 6.701250332091397,
"formula_full": "Li3 Mn2 P2 C2 O14",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy_above_hull": 3.3628636731634183,
"spacegroup": 1
},
{
"id": "jvasp-112348",
"created_at": "2022-09-04T14:38:26.435606Z",
"updated_at": "2022-09-04T14:38:26.435629Z",
"structure_string": "Sr2 Nd1 Sm1 Mn4 O12\n1.0\n5.431010 0.003980 0.046999\n0.050797 5.430774 0.046999\n0.006683 0.006626 7.716175\nSr Nd Sm Mn O\n2 1 1 4 12\ndirect\n0.749736 0.749737 0.999739 Sr\n0.249791 0.249792 0.499846 Sr\n0.753474 0.753474 0.504655 Nd\n0.256769 0.256768 0.005670 Sm\n0.250586 0.750748 0.751274 Mn\n0.750382 0.250044 0.249610 Mn\n0.250044 0.750381 0.249610 Mn\n0.750748 0.250586 0.751274 Mn\n0.473859 0.473859 0.724456 O\n0.974559 0.974558 0.222965 O\n0.034387 0.464147 0.240001 O\n0.534230 0.965771 0.742726 O\n0.209040 0.776159 0.499674 O\n0.965771 0.534230 0.742726 O\n0.776159 0.209040 0.499674 O\n0.276501 0.703459 0.999588 O\n0.039815 0.039816 0.790601 O\n0.464147 0.034387 0.240001 O\n0.703458 0.276501 0.999588 O\n0.536543 0.536543 0.286329 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.432492531686071,
"density_atomic": 0.08788100631170638,
"volume": 227.58046180151507,
"volume_molar": 6.852607875972634,
"formula_full": "Sr2 Nd1 Sm1 Mn4 O12",
"formula_reduced": "Sr2NdSmMn4O12",
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"spacegroup": 8
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{
"id": "jvasp-112360",
"created_at": "2022-09-04T14:38:26.617275Z",
"updated_at": "2022-09-04T14:38:26.617299Z",
"structure_string": "Li4 Al2 Cr4 Sb2 O16\n1.0\n5.847101 -0.005946 0.026503\n2.956406 5.044630 0.026503\n-0.006831 -0.003910 9.542702\nLi Al Cr Sb O\n4 2 4 2 16\ndirect\n0.334201 0.334200 0.598241 Li\n0.665572 0.665571 0.093147 Li\n0.001577 0.001577 0.007031 Li\n0.998243 0.998241 0.513575 Li\n0.340277 0.830141 0.785678 Al\n0.830142 0.340276 0.785678 Al\n0.168479 0.660600 0.285981 Cr\n0.830068 0.830066 0.785808 Cr\n0.168800 0.168800 0.285630 Cr\n0.660601 0.168478 0.285981 Cr\n0.333970 0.333970 0.009397 Sb\n0.664786 0.664785 0.514175 Sb\n0.331747 0.331747 0.392761 O\n0.517061 0.517060 0.662728 O\n0.484764 0.032099 0.158577 O\n0.032100 0.484763 0.158577 O\n0.483095 0.483095 0.159431 O\n0.659831 0.659830 0.887234 O\n0.836470 0.323559 0.404998 O\n0.008099 0.008099 0.700531 O\n0.836529 0.836528 0.405963 O\n0.169691 0.676594 0.900275 O\n0.676594 0.169690 0.900275 O\n0.165122 0.165121 0.898323 O\n0.965479 0.513107 0.661723 O\n0.000046 0.000046 0.190949 O\n0.323560 0.836469 0.404998 O\n0.513108 0.965477 0.661723 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.653142137412998,
"density_atomic": 0.09941596614539702,
"volume": 281.644901574961,
"volume_molar": 6.057518720074147,
"formula_full": "Li4 Al2 Cr4 Sb2 O16",
"formula_reduced": "Li2AlCr2SbO8",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 8
},
{
"id": "jvasp-112291",
"created_at": "2022-09-04T14:38:26.668297Z",
"updated_at": "2022-09-04T14:38:26.668327Z",
"structure_string": "Pr4 Si2 C2 N4 O8\n1.0\n6.209773 0.047341 1.930967\n1.731380 6.490113 0.546917\n0.010911 -0.030583 6.789360\nPr Si C N O\n4 2 2 4 8\ndirect\n0.543767 0.680307 0.214091 Pr\n0.456233 0.319693 0.785910 Pr\n0.935950 0.762326 0.668562 Pr\n0.064050 0.237674 0.331439 Pr\n0.041598 0.704336 0.185808 Si\n0.958401 0.295664 0.814193 Si\n0.434973 0.820962 0.695789 C\n0.565026 0.179038 0.304212 C\n0.641822 0.297500 0.374122 N\n0.358177 0.702499 0.625879 N\n0.479188 0.068553 0.237116 N\n0.520812 0.931447 0.762885 N\n0.886245 0.131609 0.697158 O\n0.113755 0.868391 0.302843 O\n0.139926 0.387394 0.626908 O\n0.860074 0.612606 0.373093 O\n0.908707 0.777416 0.016078 O\n0.091293 0.222584 0.983923 O\n0.725314 0.483046 0.886429 O\n0.274686 0.516954 0.113571 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-N-O-Pr-Si",
"density": 5.036628975475051,
"density_atomic": 0.07327769970631505,
"volume": 272.9343317292533,
"volume_molar": 8.218244819550488,
"formula_full": "Pr4 Si2 C2 N4 O8",
"formula_reduced": "Pr2SiC(NO2)2",
"formula_anonymous": "ABC2D2E4",
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},
{
"id": "jvasp-9493",
"created_at": "2022-09-04T14:38:31.182009Z",
"updated_at": "2022-09-04T14:38:31.182031Z",
"structure_string": "Sr3 Fe2 Cu2 S2 O5\n1.0\n3.891184 -0.000000 -0.000000\n-0.000000 3.891184 -0.000000\n-1.945592 -1.945592 13.247603\nSr Fe Cu S O\n3 2 2 2 5\ndirect\n0.499999 0.499999 0.000000 Sr\n0.640332 0.640332 0.280665 Sr\n0.359668 0.359668 0.719335 Sr\n0.072050 0.072050 0.144100 Fe\n0.927949 0.927949 0.855900 Fe\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.195392 0.195392 0.390783 S\n0.804608 0.804608 0.609217 S\n0.079372 0.579372 0.158745 O\n0.579372 0.079372 0.158745 O\n0.920627 0.420627 0.841255 O\n0.420627 0.920627 0.841255 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.345956869399473,
"density_atomic": 0.06979546352604944,
"volume": 200.5861024875183,
"volume_molar": 8.628269597711583,
"formula_full": "Sr3 Fe2 Cu2 S2 O5",
"formula_reduced": "Sr3Fe2Cu2S2O5",
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},
{
"id": "jvasp-42466",
"created_at": "2022-09-04T14:38:31.388535Z",
"updated_at": "2022-09-04T14:38:31.388557Z",
"structure_string": "Li4 Fe3 Co3 Sn2 O16\n1.0\n5.753485 0.030634 -0.026297\n2.875918 4.983185 -0.023979\n0.056587 0.028446 9.519408\nLi Fe Co Sn O\n4 3 3 2 16\ndirect\n0.668379 0.668359 0.103627 Li\n0.000196 0.000178 0.005166 Li\n0.000424 0.000402 0.504487 Li\n0.335129 0.335106 0.607866 Li\n0.830707 0.830685 0.785154 Fe\n0.655399 0.175059 0.285250 Fe\n0.175078 0.655380 0.285250 Fe\n0.339088 0.831500 0.784725 Co\n0.168327 0.168307 0.285126 Co\n0.831521 0.339066 0.784725 Co\n0.666602 0.666581 0.507986 Sn\n0.331404 0.331382 0.004907 Sn\n0.154740 0.154717 0.897747 O\n0.687628 0.154148 0.894594 O\n0.331139 0.331119 0.391923 O\n0.032370 0.485750 0.169426 O\n0.485765 0.032351 0.169428 O\n0.843802 0.843785 0.394673 O\n0.515860 0.971134 0.668956 O\n0.516597 0.516575 0.668936 O\n0.313246 0.839536 0.395290 O\n-0.001749 -0.001767 0.193221 O\n0.999263 -0.000760 0.691839 O\n0.668273 0.668252 0.888512 O\n0.486221 0.486199 0.164503 O\n0.839561 0.313222 0.395290 O\n0.971156 0.515837 0.668955 O\n0.154167 0.687612 0.894593 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Fe-Li-O-Sn",
"density": 5.281955291479516,
"density_atomic": 0.10290395672791872,
"volume": 272.0983807652108,
"volume_molar": 5.8521955340577705,
"formula_full": "Li4 Fe3 Co3 Sn2 O16",
"formula_reduced": "Li4Fe3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.797970664285714,
"spacegroup": 8
}
]
}