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{
"id": "jvasp-10006",
"created_at": "2022-09-04T14:38:10.837451Z",
"updated_at": "2022-09-04T14:38:10.837478Z",
"structure_string": "Ba3 Y2 Cu2 Pt1 O10\n1.0\n5.855283 0.000000 0.000000\n-2.927642 6.059377 -1.707238\n0.000000 -0.009960 7.460535\nBa Y Cu Pt O\n3 2 2 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.847187 0.694374 0.460705 Ba\n0.152813 0.305626 0.539294 Ba\n0.311263 0.622526 0.126236 Y\n0.688737 0.377474 0.873763 Y\n0.410588 0.821174 0.800262 Cu\n0.589412 0.178826 0.199738 Cu\n0.500000 -0.000000 0.500000 Pt\n0.297209 0.036771 0.718715 O\n0.666844 0.333687 0.550170 O\n0.702791 0.963229 0.281284 O\n0.087209 0.632441 0.873014 O\n0.454768 0.367560 0.126985 O\n0.912791 0.367560 0.126985 O\n0.545232 0.632441 0.873014 O\n0.333156 0.666314 0.449829 O\n0.739561 0.036771 0.718715 O\n0.260439 0.963229 0.281284 O\n",
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{
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"updated_at": "2022-09-04T14:38:12.373720Z",
"structure_string": "Sr2 Y1 Tl1 Cr2 O7\n1.0\n3.834749 0.000000 -0.000000\n0.000000 3.834749 -0.000000\n0.000000 0.000000 12.628830\nSr Y Tl Cr O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.194380 Sr\n0.500000 0.500000 0.805620 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.357324 Cr\n0.000000 0.000000 0.642676 Cr\n0.000000 0.500000 0.386705 O\n0.500000 0.000000 0.386705 O\n0.000000 0.500000 0.613295 O\n0.500000 0.000000 0.613295 O\n0.000000 0.000000 0.208089 O\n0.000000 0.000000 0.791911 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.07000133933378956,
"volume": 185.71073244772782,
"volume_molar": 8.60289362648397,
"formula_full": "Sr2 Y1 Tl1 Cr2 O7",
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"formula_anonymous": "ABC2D2E7",
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"spacegroup": 123
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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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{
"id": "jvasp-44648",
"created_at": "2022-09-04T14:38:11.461343Z",
"updated_at": "2022-09-04T14:38:11.461368Z",
"structure_string": "K4 V2 P2 C2 O14\n1.0\n0.000000 5.548748 -0.058899\n6.670525 0.000000 0.000000\n0.000000 -0.080823 -9.661845\nK V P C O\n4 2 2 2 14\ndirect\n0.244198 0.475410 0.240853 K\n0.244198 0.024590 0.240853 K\n0.755803 0.524591 0.759147 K\n0.755803 0.975410 0.759147 K\n0.775680 0.750001 0.358163 V\n0.224321 0.250000 0.641837 V\n0.722187 0.250000 0.432759 P\n0.277814 0.750001 0.567240 P\n0.725686 0.750001 0.102783 C\n0.274315 0.250000 0.897216 C\n0.453166 0.250000 0.806133 O\n0.229981 0.940446 0.655130 O\n0.229981 0.559555 0.655130 O\n0.890490 0.250000 0.561091 O\n0.547369 0.750001 0.520627 O\n0.452631 0.250000 0.479373 O\n0.936182 0.750001 0.165519 O\n0.770020 0.440446 0.344870 O\n0.770020 0.059555 0.344870 O\n0.546835 0.750001 0.193867 O\n0.063819 0.250000 0.834481 O\n0.303733 0.250000 0.024844 O\n0.109511 0.750001 0.438909 O\n0.696268 0.750001 0.975156 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "C-K-O-P-V",
"density": 2.638303479478798,
"density_atomic": 0.06710541964834948,
"volume": 357.6462247873045,
"volume_molar": 8.97414961646562,
"formula_full": "K4 V2 P2 C2 O14",
"formula_reduced": "K2VPCO7",
"formula_anonymous": "ABCD2E7",
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},
{
"id": "jvasp-112354",
"created_at": "2022-09-04T14:38:26.457323Z",
"updated_at": "2022-09-04T14:38:26.457350Z",
"structure_string": "Nb2 Bi3 Pb2 Cl1 O11\n1.0\n3.937556 0.000000 0.000000\n0.000000 3.937556 0.000000\n-0.000000 -0.000000 19.496600\nNb Bi Pb Cl O\n2 3 2 1 11\ndirect\n0.500000 0.500000 0.883472 Nb\n0.500000 0.500000 0.116528 Nb\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.599837 Bi\n0.500000 0.500000 0.400163 Bi\n0.000000 0.000000 0.728561 Pb\n0.000000 0.000000 0.271439 Pb\n0.000000 0.000000 0.500000 Cl\n0.500000 -0.000000 0.094572 O\n-0.000000 0.500000 0.905428 O\n0.500000 -0.000000 0.905428 O\n-0.000000 0.500000 0.343613 O\n0.500000 0.500000 0.209599 O\n-0.000000 0.500000 0.656387 O\n0.500000 -0.000000 0.656387 O\n-0.000000 0.500000 0.094572 O\n0.500000 0.500000 0.790401 O\n0.500000 -0.000000 0.343613 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Bi-Cl-Nb-O-Pb",
"density": 7.902725439397752,
"density_atomic": 0.06285520288640276,
"volume": 302.2820566554913,
"volume_molar": 9.580974181061388,
"formula_full": "Nb2 Bi3 Pb2 Cl1 O11",
"formula_reduced": "Nb2Bi3Pb2ClO11",
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},
{
"id": "jvasp-43039",
"created_at": "2022-09-04T14:38:05.272309Z",
"updated_at": "2022-09-04T14:38:05.272334Z",
"structure_string": "Li6 Cr2 Si2 C2 O14\n1.0\n0.000000 4.964905 0.016574\n6.376795 0.000000 0.000000\n0.000000 -0.717016 -8.234738\nLi Cr Si C O\n6 2 2 2 14\ndirect\n0.219352 0.749999 0.109002 Li\n0.756628 0.971322 0.287360 Li\n0.756628 0.528677 0.287360 Li\n0.243371 0.471323 0.712641 Li\n0.243371 0.028677 0.712641 Li\n0.780647 0.250000 0.890999 Li\n0.197227 0.250000 0.320997 Cr\n0.802771 0.749999 0.679004 Cr\n0.718423 0.250000 0.579259 Si\n0.281575 0.749999 0.420741 Si\n0.306515 0.250000 0.032927 C\n0.693483 0.749999 0.967074 C\n0.510959 0.749999 0.843830 O\n0.824548 0.054849 0.698975 O\n0.824548 0.445150 0.698975 O\n0.383717 0.250000 0.545043 O\n0.157464 0.749999 0.596606 O\n0.842534 0.250000 0.403395 O\n0.628690 0.749999 0.113658 O\n0.175450 0.554849 0.301026 O\n0.175450 0.945150 0.301026 O\n0.489040 0.250000 0.156171 O\n0.057166 0.250000 0.070085 O\n0.942833 0.749999 0.929916 O\n0.616281 0.749999 0.454958 O\n0.371308 0.250000 0.886343 O\n",
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],
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"density_atomic": 0.09975540052977966,
"volume": 260.6375179881946,
"volume_molar": 6.036907002545922,
"formula_full": "Li6 Cr2 Si2 C2 O14",
"formula_reduced": "Li3CrSiCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-109207",
"created_at": "2022-09-04T14:38:20.683384Z",
"updated_at": "2022-09-04T14:38:20.683410Z",
"structure_string": "Ag2 Bi1 Sb1 Te2 Se2\n1.0\n5.521331 0.027801 -4.887250\n-1.086100 5.383003 -4.920848\n-0.023031 -0.027801 7.373586\nAg Bi Sb Te Se\n2 1 1 2 2\ndirect\n0.995969 0.995968 -0.000001 Ag\n0.245991 0.745991 0.500000 Ag\n0.763149 0.263149 0.500000 Bi\n0.511841 0.511840 -0.000001 Sb\n0.243250 0.243249 -0.000000 Te\n0.492139 0.992139 0.499999 Te\n0.744657 0.744657 -0.000001 Se\n0.003004 0.503003 0.500000 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.313760932647104,
"density_atomic": 0.03671917024867993,
"volume": 217.86984688978922,
"volume_molar": 16.400536066624483,
"formula_full": "Ag2 Bi1 Sb1 Te2 Se2",
"formula_reduced": "Ag2BiSb(TeSe)2",
"formula_anonymous": "ABC2D2E2",
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"spacegroup": 44
},
{
"id": "jvasp-8203",
"created_at": "2022-09-04T14:38:10.328735Z",
"updated_at": "2022-09-04T14:38:10.328762Z",
"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n3.933326 -0.000000 -0.867737\n-0.191433 3.928664 -0.867737\n-0.004211 -0.004420 9.329369\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592247 0.592245 0.184491 Sr\n0.407755 0.407754 0.815509 Sr\n0.000000 0.000000 0.000000 Zn\n0.750001 0.250000 0.500000 Cu\n0.250001 0.749999 0.500000 Cu\n0.827658 0.827656 0.655313 S\n0.172344 0.172343 0.344686 S\n0.500001 -0.000000 -0.000000 O\n0.000000 0.499999 -0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.344154546292808,
"density_atomic": 0.06244193055655265,
"volume": 144.1339164209352,
"volume_molar": 9.64438592196608,
"formula_full": "Sr2 Zn1 Cu2 S2 O2",
"formula_reduced": "Sr2ZnCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 139
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{
"id": "jvasp-44533",
"created_at": "2022-09-04T14:38:30.266384Z",
"updated_at": "2022-09-04T14:38:30.266404Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.4884089588477316,
"density_atomic": 0.09735337030185293,
"volume": 267.0683091852357,
"volume_molar": 6.185857501725732,
"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 4
},
{
"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-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.99720863419955,
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"volume": 305.8230264771246,
"volume_molar": 7.083497358055582,
"formula_full": "Na6 Mn2 Si2 C2 O14",
"formula_reduced": "Na3MnSiCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-44535",
"created_at": "2022-09-04T14:38:30.412160Z",
"updated_at": "2022-09-04T14:38:30.412191Z",
"structure_string": "Li6 Yb2 P2 C2 O14\n1.0\n0.000000 4.902428 -0.189595\n6.550561 0.000000 0.000000\n0.000000 0.295058 -8.655568\nYb Li P C O\n2 6 2 2 14\ndirect\n0.067211 0.221442 0.707168 Yb\n0.932789 0.721442 0.292832 Yb\n-0.000018 0.524204 0.984943 Li\n0.472043 0.853787 0.845673 Li\n0.583807 0.501813 0.550812 Li\n0.416194 0.001813 0.449188 Li\n0.527958 0.353787 0.154326 Li\n0.000018 0.024204 0.015057 Li\n-0.025377 0.263057 0.308423 P\n0.025377 0.763057 0.691578 P\n0.556657 0.249834 0.855632 C\n0.443344 0.749834 0.144367 C\n0.142293 0.401967 0.189907 O\n0.885441 0.061982 0.233588 O\n0.415697 0.792073 0.291706 O\n0.713330 0.389397 0.356208 O\n0.143161 0.217180 0.448063 O\n0.856839 0.717180 0.551936 O\n0.755233 0.283255 0.942987 O\n0.584303 0.292074 0.708293 O\n0.114559 0.561982 0.766411 O\n0.857707 0.901967 0.810093 O\n0.334015 0.165403 0.912798 O\n0.665985 0.665403 0.087202 O\n0.286670 0.889397 0.643792 O\n0.244767 0.783255 0.057013 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Yb",
"Li",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Yb",
"density": 4.173467786283205,
"density_atomic": 0.09366147257707712,
"volume": 277.59546465174077,
"volume_molar": 6.429688317193797,
"formula_full": "Li6 Yb2 P2 C2 O14",
"formula_reduced": "Li3YbPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.3777485153846154,
"spacegroup": 4
}
]
}