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{
"id": "jvasp-122506",
"created_at": "2022-09-04T14:38:54.202940Z",
"updated_at": "2022-09-04T14:38:54.202966Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.892397 -0.000000 0.000000\n0.000000 5.911706 0.000000\n-0.000000 -0.000000 10.308754\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993472 0.249999 0.270694 Ni\n0.506529 0.249999 0.770693 Ni\n0.006529 0.750001 0.729305 Ni\n0.493471 0.750001 0.229306 Ni\n0.562403 0.750001 0.906641 As\n0.937597 0.750001 0.406640 As\n0.437598 0.249999 0.093359 As\n0.062403 0.249999 0.593359 As\n0.270461 0.476212 0.169328 O\n0.770462 0.523788 0.330672 O\n0.270461 0.023788 0.169328 O\n0.770462 0.976213 0.330672 O\n0.729539 0.523788 0.830671 O\n0.229539 0.476212 0.669328 O\n0.792070 0.750001 0.559858 O\n0.212832 0.750001 0.905720 O\n0.292070 0.249999 0.940141 O\n0.707931 0.750001 0.059858 O\n0.287168 0.750001 0.405720 O\n0.712835 0.249999 0.594280 O\n0.229539 0.023788 0.669328 O\n0.787167 0.249999 0.094280 O\n0.207930 0.249999 0.440142 O\n0.729539 0.976213 0.830671 O\n",
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"formula_full": "Li4 Ni4 As4 O16",
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{
"id": "jvasp-111852",
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"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.04538315815589415,
"volume": 308.4844812233885,
"volume_molar": 13.269549772877307,
"formula_full": "Dy2 Mg2 Mn2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 15
},
{
"id": "jvasp-111905",
"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.08864652618660603,
"volume": 157.93061050727692,
"volume_molar": 6.793431191339691,
"formula_full": "Mn2 P2 O8 F2",
"formula_reduced": "MnPO4F",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-122088",
"created_at": "2022-09-04T14:38:53.152156Z",
"updated_at": "2022-09-04T14:38:53.152183Z",
"structure_string": "Ba6 Sm2 Ir4 O18\n1.0\n5.968171 0.000000 0.000000\n-2.984085 5.168587 0.000000\n-0.000000 -0.000000 14.835444\nBa Sm Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.595626 Ba\n0.666666 0.333333 0.404374 Ba\n0.666666 0.333333 0.095626 Ba\n0.333333 0.666667 0.904374 Ba\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.165346 Ir\n0.666666 0.333333 0.834653 Ir\n0.666666 0.333333 0.665346 Ir\n0.333333 0.666667 0.334653 Ir\n0.177456 0.822544 0.411081 O\n0.354912 0.177456 0.588919 O\n0.822543 0.645089 0.588919 O\n0.822543 0.177456 0.588919 O\n0.354912 0.177456 0.911081 O\n0.822543 0.645089 0.911081 O\n0.822543 0.177456 0.911081 O\n0.645088 0.822544 0.088919 O\n0.014755 0.507378 0.250000 O\n0.177456 0.822544 0.088919 O\n0.985244 0.492622 0.750000 O\n0.507378 0.014756 0.750000 O\n0.507377 0.492622 0.750000 O\n0.177456 0.354912 0.411081 O\n0.492622 0.985245 0.250000 O\n0.492622 0.507378 0.250000 O\n0.177456 0.354912 0.088919 O\n0.645088 0.822544 0.411081 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 7.915866862494184,
"density_atomic": 0.06555527102125888,
"volume": 457.6291049162365,
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"formula_full": "Ba6 Sm2 Ir4 O18",
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"formula_anonymous": "AB2C3D9",
"energy_above_hull": null,
"spacegroup": 194
},
{
"id": "jvasp-119113",
"created_at": "2022-09-04T14:38:53.061845Z",
"updated_at": "2022-09-04T14:38:53.061868Z",
"structure_string": "Ba2 Yb1 Cu3 O7\n1.0\n3.817182 -0.000000 0.000000\n0.000000 3.865328 0.000000\n-0.000000 -0.000000 11.734717\nYb Ba Cu O\n1 2 3 7\ndirect\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.190539 Ba\n0.500000 0.500000 0.809462 Ba\n0.000000 0.000000 0.364636 Cu\n0.000000 0.000000 0.635364 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.375897 O\n0.500000 0.000000 0.624104 O\n-0.000000 0.500000 0.375557 O\n-0.000000 0.500000 0.624443 O\n0.000000 0.000000 0.157867 O\n0.000000 0.000000 0.842133 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ba-Cu-O-Yb",
"density": 7.196118306201825,
"density_atomic": 0.0750829818576588,
"volume": 173.14176499603076,
"volume_molar": 8.020646771084138,
"formula_full": "Ba2 Yb1 Cu3 O7",
"formula_reduced": "Ba2YbCu3O7",
"formula_anonymous": "AB2C3D7",
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"spacegroup": 47
},
{
"id": "jvasp-119589",
"created_at": "2022-09-04T14:38:53.972012Z",
"updated_at": "2022-09-04T14:38:53.972043Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.137852 -0.004376 2.363873\n6.573328 2.782139 2.363873\n0.030364 0.006152 9.959905\nLi Mn Co O\n7 2 3 12\ndirect\n0.162385 0.162385 0.255497 Li\n0.838279 0.838277 0.735944 Li\n0.499364 0.499363 0.277783 Li\n0.171955 0.171954 0.743627 Li\n0.833463 0.833461 0.256009 Li\n0.495027 0.495026 0.729077 Li\n-0.004938 -0.004938 0.503981 Li\n0.000480 0.000480 0.000268 Mn\n0.663077 0.663075 0.496559 Mn\n0.666743 0.666741 0.001167 Co\n0.336069 0.336068 0.501023 Co\n0.333771 0.333770 -0.001230 Co\n0.753181 0.753179 0.609531 O\n0.244457 0.244456 0.895597 O\n0.907412 0.907410 0.387177 O\n0.579795 0.579793 0.889596 O\n0.246740 0.246739 0.388568 O\n0.914905 0.914903 0.890074 O\n0.592436 0.592434 0.379386 O\n0.093179 0.093179 0.613704 O\n0.755905 0.755904 0.104652 O\n0.409812 0.409810 0.620545 O\n0.085810 0.085810 0.110796 O\n0.420705 0.420704 0.110670 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.424832028045584,
"density_atomic": 0.1212935857545964,
"volume": 197.86701704538012,
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"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 8
},
{
"id": "jvasp-121343",
"created_at": "2022-09-04T14:38:53.033517Z",
"updated_at": "2022-09-04T14:38:53.033535Z",
"structure_string": "Nd1 Mn5 Cu2 O12\n1.0\n5.990933 -0.087141 -2.130637\n-2.952571 5.202970 -2.156365\n-0.025627 0.087141 6.358478\nNd Mn Cu O\n1 5 2 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.499999 -0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.127133 0.304144 0.822988 O\n0.481156 0.304145 0.177011 O\n0.821281 0.120585 0.299304 O\n0.178718 0.478023 0.299304 O\n0.821281 0.521977 0.700695 O\n0.303467 0.181400 0.484867 O\n0.696532 0.181400 0.877932 O\n0.696532 0.818600 0.515132 O\n0.872866 0.695855 0.177010 O\n0.303467 0.818600 0.122066 O\n0.178718 0.879415 0.700695 O\n0.518843 0.695855 0.822988 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-Mn-Nd-O",
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"density_atomic": 0.10103719068575245,
"volume": 197.94691305505842,
"volume_molar": 5.960320867125218,
"formula_full": "Nd1 Mn5 Cu2 O12",
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},
{
"id": "jvasp-120606",
"created_at": "2022-09-04T14:38:53.023062Z",
"updated_at": "2022-09-04T14:38:53.023088Z",
"structure_string": "Sr3 Ta2 Zn1 O9\n1.0\n5.701998 -0.000000 0.000000\n-2.850998 4.938075 0.000000\n-0.000000 -0.000000 7.023579\nSr Ta Zn O\n3 2 1 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333334 0.340555 Sr\n0.333334 0.666667 0.659445 Sr\n0.666667 0.333334 0.823542 Ta\n0.333334 0.666667 0.176458 Ta\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n0.830302 0.660604 0.673945 O\n0.830302 0.169698 0.673945 O\n0.339397 0.169698 0.673945 O\n0.169698 0.339397 0.326055 O\n0.169698 0.830302 0.326055 O\n0.660604 0.830302 0.326055 O\n",
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"volume": 197.7621678152436,
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"formula_full": "Sr3 Ta2 Zn1 O9",
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"spacegroup": 164
},
{
"id": "jvasp-121337",
"created_at": "2022-09-04T14:38:53.013183Z",
"updated_at": "2022-09-04T14:38:53.013212Z",
"structure_string": "Ba4 Na4 P4 O16\n1.0\n5.427865 0.000000 0.000000\n0.000000 7.858168 0.000000\n-0.000000 0.000000 10.053323\nBa Na P O\n4 4 4 16\ndirect\n0.250000 0.973634 0.189434 Ba\n0.749999 0.026367 0.810566 Ba\n0.749999 0.526367 0.689434 Ba\n0.250000 0.473633 0.310566 Ba\n0.250000 0.617748 0.944312 Na\n0.749999 0.382253 0.055687 Na\n0.749999 0.882253 0.444313 Na\n0.250000 0.117747 0.555687 Na\n0.250000 0.253463 0.930135 P\n0.749999 0.746538 0.069865 P\n0.749999 0.246538 0.430135 P\n0.250000 0.753463 0.569865 P\n0.749999 0.710172 0.916806 O\n0.250000 0.289828 0.083193 O\n0.250000 0.057809 0.904864 O\n0.749999 0.942191 0.095136 O\n0.749999 0.442191 0.404864 O\n0.250000 0.557809 0.595135 O\n0.515240 0.663920 0.129546 O\n0.984759 0.163920 0.370454 O\n0.484759 0.836080 0.629546 O\n0.015240 0.336080 0.870454 O\n0.515240 0.163920 0.370454 O\n0.984759 0.663920 0.129546 O\n0.749999 0.210172 0.583193 O\n0.015240 0.836080 0.629546 O\n0.484759 0.336080 0.870454 O\n0.250000 0.789828 0.416806 O\n",
"nsites": 28,
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],
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"volume": 428.8051404341615,
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"formula_full": "Ba4 Na4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-119138",
"created_at": "2022-09-04T14:38:53.073856Z",
"updated_at": "2022-09-04T14:38:53.073882Z",
"structure_string": "Tb2 Ti2 Fe22 H1\n1.0\n4.692073 -0.000000 -0.000000\n-2.346036 5.929125 -0.007380\n-0.000000 -0.001591 11.856947\nTb Ti Fe H\n2 2 22 1\ndirect\n0.002868 0.005736 0.002763 Tb\n0.502652 0.005306 0.502779 Tb\n0.312908 0.625818 0.313914 Ti\n0.814405 0.628813 0.813427 Ti\n0.175925 0.351852 0.176155 Fe\n0.322756 0.645513 0.679275 Fe\n0.821079 0.642160 0.178888 Fe\n0.179874 0.359750 0.822079 Fe\n0.678230 0.356462 0.321717 Fe\n0.500236 0.501178 0.001180 Fe\n-0.000210 0.500763 0.501432 Fe\n0.000941 0.501178 0.001180 Fe\n0.500973 0.500763 0.501432 Fe\n0.252082 0.003789 0.749564 Fe\n0.751707 0.003789 0.749564 Fe\n0.676720 0.353441 0.676576 Fe\n0.250015 0.001423 0.251407 Fe\n0.116967 0.233934 0.616179 Fe\n0.614560 0.229121 0.115324 Fe\n0.387126 0.774254 0.886222 Fe\n0.885301 0.770603 0.386174 Fe\n0.610278 0.220557 0.888786 Fe\n0.108701 0.217404 0.391178 Fe\n0.890840 0.781683 0.608738 Fe\n0.389109 0.778219 0.110290 Fe\n0.751407 0.001423 0.251407 Fe\n0.502539 0.005078 0.002367 H\n",
"nsites": 27,
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],
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"volume": 329.8588744794853,
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"formula_full": "Tb2 Ti2 Fe22 H1",
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"formula_anonymous": "AB2C2D22",
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},
{
"id": "jvasp-120690",
"created_at": "2022-09-04T14:38:52.964350Z",
"updated_at": "2022-09-04T14:38:52.964376Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.648409 0.000292 1.636358\n2.535340 5.047433 1.636358\n0.005201 0.003208 5.013273\nLi V Cr O\n4 2 2 8\ndirect\n0.120120 0.375263 0.753402 Li\n0.624737 0.879880 0.746598 Li\n0.375263 0.120120 0.253402 Li\n0.879881 0.624736 0.246598 Li\n0.617043 0.382957 0.750000 V\n0.382957 0.617043 0.250000 V\n0.120906 0.879094 0.750000 Cr\n0.879094 0.120906 0.250000 Cr\n0.484012 0.748242 0.509595 O\n0.988047 0.237776 0.509839 O\n0.237777 0.988046 0.009839 O\n0.515988 0.251758 0.490405 O\n0.011954 0.762223 0.490162 O\n0.251758 0.515988 0.990405 O\n0.748242 0.484012 0.009595 O\n0.762223 0.011954 0.990161 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 142.86523472580814,
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"formula_full": "Li4 V2 Cr2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 15
},
{
"id": "jvasp-119124",
"created_at": "2022-09-04T14:38:51.186375Z",
"updated_at": "2022-09-04T14:38:51.186409Z",
"structure_string": "Y4 Ti2 Nb2 O15\n1.0\n6.325908 0.016264 -3.570057\n-2.084961 5.890121 -3.704334\n0.009822 -0.016264 7.263768\nY Ti Nb O\n4 2 2 15\ndirect\n0.255205 0.503487 0.248283 Y\n0.255205 0.006923 0.751718 Y\n0.257003 0.500368 0.756635 Y\n0.743734 0.500368 0.243365 Y\n0.761910 0.997945 0.236038 Ti\n0.761910 0.525872 0.763963 Ti\n0.760576 0.998090 0.762486 Nb\n0.235603 0.998090 0.237515 Nb\n0.420741 0.914987 0.097712 O\n0.817275 0.914987 0.494246 O\n0.420741 0.323029 0.505755 O\n0.818979 0.318979 0.500000 O\n0.421128 0.921128 0.500000 O\n0.637044 0.635948 0.538402 O\n0.653189 0.653189 -0.000000 O\n0.637044 0.098640 0.001095 O\n0.097546 0.635948 0.998905 O\n0.817275 0.323029 0.902288 O\n0.115453 0.115453 -0.000000 O\n0.380424 0.380424 -0.000000 O\n0.123290 0.623290 0.500000 O\n0.097546 0.098641 0.461598 O\n0.886182 0.886181 -0.000000 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Y",
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti-Y",
"density": 5.382692226868615,
"density_atomic": 0.08499607941951536,
"volume": 270.600716610455,
"volume_molar": 7.085198283413173,
"formula_full": "Y4 Ti2 Nb2 O15",
"formula_reduced": "Y4Ti2Nb2O15",
"formula_anonymous": "A2B2C4D15",
"energy_above_hull": 3.528844772463768,
"spacegroup": 44
}
]
}